# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_(DMPAH)2MnBr4
_database_code_depnum_ccdc_archive 'CCDC 2376248'
loop_
_audit_author_name
_audit_author_address
'Zhikai Qi'
;Shanxi Normal University
China
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br4 Mn), 4(C7 H11 N2)'
_chemical_formula_sum            'C28 H44 Br8 Mn2 N8'
_chemical_formula_weight         1241.87
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   33.1106(6)
_cell_length_b                   16.5169(3)
_cell_length_c                   7.9113(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4326.57(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7770
_cell_measurement_theta_min      3.3770
_shelx_estimated_absorpt_T_max   0.502
_shelx_estimated_absorpt_T_min   0.502
_exptl_absorpt_coefficient_mu    8.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            53087
_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         26.371
_diffrn_reflns_theta_min         2.854
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0251
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00   8.00   1.00   27.69    --  -18.34 -77.00-150.00   47
  2  ω    -39.00   8.00   1.00   27.69    --  -18.34 -77.00  60.00   47
  3  ω    -35.00  49.00   1.00   27.69    --  -18.34  57.00 150.00   84
  4  ω    -39.00   8.00   1.00   27.69    --  -18.34 -77.00   0.00   47
  5  ω    -39.00   8.00   1.00   27.69    --  -18.34 -77.00-120.00   47
  6  ω    -39.00   8.00   1.00   27.69    --  -18.34 -77.00 150.00   47
  7  ω    -88.00  51.00   1.00   27.69    --  -18.34   0.00 -30.00  139
  8  ω    -35.00  49.00   1.00   27.69    --  -18.34  57.00   0.00   84
  9  ω    -45.00  -8.00   1.00   27.69    --  -18.34  77.00  60.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0101771000
_diffrn_orient_matrix_UB_12      0.0000693000
_diffrn_orient_matrix_UB_13      0.0788828000
_diffrn_orient_matrix_UB_21      -0.0160660000
_diffrn_orient_matrix_UB_22      0.0224818000
_diffrn_orient_matrix_UB_23      0.0362624000
_diffrn_orient_matrix_UB_31      -0.0098569000
_diffrn_orient_matrix_UB_32      -0.0365832000
_diffrn_orient_matrix_UB_33      0.0224463000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6450
_reflns_number_total             8841
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 2243 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+0.9883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N6(H6A), N4(H4), N8(H8), C21(H21), C25(H25), C28(H28), C7(H7),
 C14(H14), C11(H11), C6(H6), C20(H20), C13(H13), C12(H12), C4(H4A), C18(H18),
 C5(H5), C26(H26), C19(H19), C27(H27)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C1(H1A,H1B,H1C),
 C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C)
;
_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
Br3 Br 0.68900(2) 0.98144(4) -0.36679(11) 0.0588(2) Uani 1 1 d . . . . .
Br6 Br 0.74261(2) 1.12341(5) -0.02238(12) 0.0594(2) Uani 1 1 d . . . . .
Br2 Br 0.51247(2) 1.12519(4) 0.24474(10) 0.0601(2) Uani 1 1 d . . . . .
Br5 Br 0.81481(2) 1.02511(4) -0.37171(11) 0.0632(2) Uani 1 1 d . . . . .
Br1 Br 0.56361(2) 0.97840(4) 0.58256(11) 0.0649(2) Uani 1 1 d . . . . .
Br8 Br 0.49520(2) 0.62945(5) 0.46881(11) 0.0704(3) Uani 1 1 d . . . . .
Br4 Br 0.76240(2) 0.86944(5) -0.03930(12) 0.0680(3) Uani 1 1 d . . . . .
Br7 Br 0.56449(2) 0.50930(4) 0.14200(11) 0.0712(3) Uani 1 1 d . . . . .
Mn3 Mn 0.500000 0.500000 0.30540(18) 0.0402(3) Uani 1 2 d S T P . .
Mn1 Mn 0.500000 1.000000 0.41832(18) 0.0401(3) Uani 1 2 d S T P . .
Mn2 Mn 0.75295(3) 0.99845(6) -0.19811(14) 0.0428(3) Uani 1 1 d . . . . .
N3 N 0.62593(16) 0.9244(3) 0.1204(7) 0.0447(14) Uani 1 1 d . . . . .
N7 N 0.71191(16) 1.2507(3) 0.4858(8) 0.0488(15) Uani 1 1 d . . . . .
N1 N 0.62523(15) 0.5664(3) -0.2533(7) 0.0476(15) Uani 1 1 d . . . . .
N5 N 0.46655(16) 0.7548(3) -0.1359(8) 0.0458(14) Uani 1 1 d . . . . .
N2 N 0.6316(2) 0.8119(4) -0.3276(9) 0.0640(18) Uani 1 1 d . . . . .
H2 H 0.632809 0.863354 -0.343338 0.077 Uiso 1 1 calc R U . . .
N6 N 0.34423(18) 0.7657(4) -0.0635(9) 0.0629(18) Uani 1 1 d . . . . .
H6A H 0.318540 0.767503 -0.048037 0.075 Uiso 1 1 calc R U . . .
N4 N 0.62815(18) 0.6805(3) 0.2140(8) 0.0562(17) Uani 1 1 d . . . . .
H4 H 0.628713 0.629122 0.231420 0.067 Uiso 1 1 calc R U . . .
N8 N 0.59034(17) 1.2400(4) 0.3973(8) 0.0573(17) Uani 1 1 d . . . . .
H8 H 0.564711 1.237694 0.380375 0.069 Uiso 1 1 calc R U . . .
C24 C 0.67251(19) 1.2471(3) 0.4557(8) 0.0368(16) Uani 1 1 d . . . . .
C10 C 0.62663(19) 0.8455(4) 0.1542(9) 0.0392(16) Uani 1 1 d . . . . .
C17 C 0.4271(2) 0.7584(3) -0.1130(9) 0.0411(17) Uani 1 1 d . . . . .
C21 C 0.4052(2) 0.6971(4) -0.0295(10) 0.0474(18) Uani 1 1 d . . . . .
H21 H 0.418928 0.651697 0.010105 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6528(2) 1.1750(4) 0.4105(10) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.667646 1.127603 0.398224 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6474(2) 1.3157(4) 0.4670(11) 0.056(2) Uani 1 1 d . . . . .
H28 H 0.658338 1.365608 0.496177 0.067 Uiso 1 1 calc R U . . .
C7 C 0.59669(19) 0.6902(4) -0.3604(9) 0.0457(18) Uani 1 1 d . . . . .
H7 H 0.573974 0.663231 -0.400620 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5919(2) 0.7966(4) 0.1471(11) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.567190 0.820195 0.120375 0.066 Uiso 1 1 calc R U . . .
C3 C 0.62729(17) 0.6457(4) -0.2770(8) 0.0382(16) Uani 1 1 d . . . . .
C2 C 0.5914(2) 0.5193(4) -0.3200(10) 0.064(2) Uani 1 1 d . . . . .
H2A H 0.566493 0.540741 -0.276897 0.096 Uiso 1 1 calc R U . . .
H2B H 0.594127 0.463783 -0.285575 0.096 Uiso 1 1 calc R U . . .
H2C H 0.591337 0.522310 -0.441135 0.096 Uiso 1 1 calc R U . . .
C11 C 0.6626(2) 0.8046(4) 0.1963(10) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.686747 0.833119 0.205754 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5998(2) 0.7705(4) -0.3825(10) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.579196 0.797907 -0.437924 0.066 Uiso 1 1 calc R U . . .
C20 C 0.3650(2) 0.7025(5) -0.0057(10) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.351617 0.661488 0.052054 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4902(2) 0.6881(4) -0.0682(10) 0.068(2) Uani 1 1 d . . . . .
H16A H 0.488551 0.688428 0.052949 0.102 Uiso 1 1 calc R U . . .
H16B H 0.517866 0.694048 -0.102213 0.102 Uiso 1 1 calc R U . . .
H16C H 0.479774 0.637823 -0.110620 0.102 Uiso 1 1 calc R U . . .
C13 C 0.5935(2) 0.7169(4) 0.1780(11) 0.063(2) Uani 1 1 d . . . . .
H13 H 0.569845 0.686511 0.174075 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6619(2) 0.7233(5) 0.2231(11) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.685884 0.696840 0.248641 0.075 Uiso 1 1 calc R U . . .
C4 C 0.66117(19) 0.6926(4) -0.2196(9) 0.0482(18) Uani 1 1 d . . . . .
H4A H 0.682541 0.667723 -0.163755 0.058 Uiso 1 1 calc R U . . .
C22 C 0.7381(2) 1.1808(5) 0.4646(12) 0.076(3) Uani 1 1 d . . . . .
H22A H 0.733442 1.143173 0.555062 0.114 Uiso 1 1 calc R U . . .
H22B H 0.765769 1.197967 0.466324 0.114 Uiso 1 1 calc R U . . .
H22C H 0.732286 1.155099 0.358536 0.114 Uiso 1 1 calc R U . . .
C18 C 0.4029(2) 0.8245(4) -0.1713(9) 0.0503(19) Uani 1 1 d . . . . .
H18 H 0.415018 0.867289 -0.228580 0.060 Uiso 1 1 calc R U . . .
C1 C 0.6568(2) 0.5213(4) -0.1666(10) 0.070(2) Uani 1 1 d . . . . .
H1A H 0.682264 0.531342 -0.220625 0.104 Uiso 1 1 calc R U . . .
H1B H 0.650784 0.464503 -0.171282 0.104 Uiso 1 1 calc R U . . .
H1C H 0.658129 0.538399 -0.050786 0.104 Uiso 1 1 calc R U . . .
C9 C 0.5892(2) 0.9659(4) 0.0708(12) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.575218 0.934410 -0.012755 0.112 Uiso 1 1 calc R U . . .
H9B H 0.595834 1.017967 0.024512 0.112 Uiso 1 1 calc R U . . .
H9C H 0.572126 0.972894 0.167919 0.112 Uiso 1 1 calc R U . . .
C5 C 0.6616(2) 0.7741(5) -0.2483(11) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.683552 0.804227 -0.210984 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4888(2) 0.8175(4) -0.2206(10) 0.070(2) Uani 1 1 d . . . . .
H15A H 0.473660 0.836122 -0.316585 0.105 Uiso 1 1 calc R U . . .
H15B H 0.514308 0.796488 -0.257612 0.105 Uiso 1 1 calc R U . . .
H15C H 0.493173 0.861760 -0.144158 0.105 Uiso 1 1 calc R U . . .
C26 C 0.6125(2) 1.1738(4) 0.3847(11) 0.061(2) Uani 1 1 d . . . . .
H26 H 0.600073 1.125031 0.357354 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6617(2) 0.9743(4) 0.1368(11) 0.074(2) Uani 1 1 d . . . . .
H8A H 0.675074 0.961990 0.241339 0.111 Uiso 1 1 calc R U . . .
H8B H 0.654083 1.030394 0.135735 0.111 Uiso 1 1 calc R U . . .
H8C H 0.679657 0.963644 0.044143 0.111 Uiso 1 1 calc R U . . .
C19 C 0.3622(2) 0.8251(5) -0.1435(11) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.346950 0.868628 -0.182155 0.073 Uiso 1 1 calc R U . . .
C27 C 0.6075(2) 1.3094(4) 0.4356(11) 0.064(2) Uani 1 1 d . . . . .
H27 H 0.591562 1.355726 0.441345 0.077 Uiso 1 1 calc R U . . .
C23 C 0.7315(2) 1.3239(4) 0.5445(13) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.731421 1.363484 0.455685 0.117 Uiso 1 1 calc R U . . .
H23B H 0.758863 1.311844 0.575903 0.117 Uiso 1 1 calc R U . . .
H23C H 0.717234 1.344748 0.640645 0.117 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
Br3 Mn2 2.5184(12) . ?
Br6 Mn2 2.5118(12) . ?
Br2 Mn1 2.5163(10) . ?
Br5 Mn2 2.5052(12) . ?
Br1 Mn1 2.5002(11) . ?
Br8 Mn3 2.5036(10) . ?
Br4 Mn2 2.4934(12) . ?
Br7 Mn3 2.5009(11) . ?
N3 C10 1.331(7) . ?
N3 C9 1.451(8) . ?
N3 C8 1.449(8) . ?
N7 C24 1.327(7) . ?
N7 C22 1.453(8) . ?
N7 C23 1.448(8) . ?
N1 C3 1.326(8) . ?
N1 C2 1.462(8) . ?
N1 C1 1.454(8) . ?
N5 C17 1.321(8) . ?
N5 C16 1.454(8) . ?
N5 C15 1.436(8) . ?
N2 H2 0.8600 . ?
N2 C6 1.328(9) . ?
N2 C5 1.329(9) . ?
N6 H6A 0.8600 . ?
N6 C20 1.331(9) . ?
N6 C19 1.312(9) . ?
N4 H4 0.8600 . ?
N4 C13 1.327(8) . ?
N4 C12 1.323(8) . ?
N8 H8 0.8600 . ?
N8 C26 1.322(8) . ?
N8 C27 1.315(9) . ?
C24 C25 1.405(8) . ?
C24 C28 1.409(8) . ?
C10 C14 1.406(8) . ?
C10 C11 1.409(8) . ?
C17 C21 1.409(9) . ?
C17 C18 1.429(9) . ?
C21 H21 0.9300 . ?
C21 C20 1.348(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.348(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.347(9) . ?
C7 H7 0.9300 . ?
C7 C3 1.414(9) . ?
C7 C6 1.342(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.340(9) . ?
C3 C4 1.436(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.360(9) . ?
C6 H6 0.9300 . ?
C20 H20 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C5 1.365(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.366(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 H26 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C19 H19 0.9300 . ?
C27 H27 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br8 Mn3 Br8 117.82(7) 2_665 . ?
Br7 Mn3 Br8 105.59(3) . . ?
Br7 Mn3 Br8 105.38(3) . 2_665 ?
Br7 Mn3 Br8 105.59(3) 2_665 2_665 ?
Br7 Mn3 Br8 105.37(3) 2_665 . ?
Br7 Mn3 Br7 117.75(7) . 2_665 ?
Br2 Mn1 Br2 113.85(7) . 2_675 ?
Br1 Mn1 Br2 107.74(2) . 2_675 ?
Br1 Mn1 Br2 107.74(2) 2_675 . ?
Br1 Mn1 Br2 105.23(2) . . ?
Br1 Mn1 Br2 105.22(2) 2_675 2_675 ?
Br1 Mn1 Br1 117.37(7) 2_675 . ?
Br6 Mn2 Br3 105.69(4) . . ?
Br5 Mn2 Br3 114.62(5) . . ?
Br5 Mn2 Br6 105.69(4) . . ?
Br4 Mn2 Br3 106.09(4) . . ?
Br4 Mn2 Br6 116.13(5) . . ?
Br4 Mn2 Br5 108.89(4) . . ?
C10 N3 C9 122.1(6) . . ?
C10 N3 C8 121.7(6) . . ?
C8 N3 C9 116.2(6) . . ?
C24 N7 C22 122.0(6) . . ?
C24 N7 C23 122.3(6) . . ?
C23 N7 C22 115.7(6) . . ?
C3 N1 C2 121.0(5) . . ?
C3 N1 C1 122.4(6) . . ?
C1 N1 C2 116.6(6) . . ?
C17 N5 C16 121.1(6) . . ?
C17 N5 C15 122.6(6) . . ?
C15 N5 C16 116.3(6) . . ?
C6 N2 H2 119.9 . . ?
C6 N2 C5 120.2(6) . . ?
C5 N2 H2 119.9 . . ?
C20 N6 H6A 119.4 . . ?
C19 N6 H6A 119.4 . . ?
C19 N6 C20 121.2(7) . . ?
C13 N4 H4 120.0 . . ?
C12 N4 H4 120.0 . . ?
C12 N4 C13 120.0(6) . . ?
C26 N8 H8 120.0 . . ?
C27 N8 H8 120.0 . . ?
C27 N8 C26 119.9(6) . . ?
N7 C24 C25 122.7(6) . . ?
N7 C24 C28 122.3(5) . . ?
C25 C24 C28 115.0(6) . . ?
N3 C10 C14 122.7(6) . . ?
N3 C10 C11 122.1(6) . . ?
C14 C10 C11 115.3(6) . . ?
N5 C17 C21 122.6(6) . . ?
N5 C17 C18 122.9(6) . . ?
C21 C17 C18 114.5(6) . . ?
C17 C21 H21 119.2 . . ?
C20 C21 C17 121.6(7) . . ?
C20 C21 H21 119.2 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C28 H28 119.8 . . ?
C27 C28 C24 120.4(6) . . ?
C27 C28 H28 119.8 . . ?
C3 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C3 121.2(6) . . ?
C10 C14 H14 119.2 . . ?
C13 C14 C10 121.6(6) . . ?
C13 C14 H14 119.2 . . ?
N1 C3 C7 122.8(6) . . ?
N1 C3 C4 121.9(6) . . ?
C7 C3 C4 115.3(6) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
N2 C6 C7 121.9(7) . . ?
N2 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
N6 C20 C21 121.0(7) . . ?
N6 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C13 C14 121.2(7) . . ?
N4 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
N4 C12 C11 122.3(7) . . ?
N4 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4A 120.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C5 C4 122.3(7) . . ?
N2 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C26 C25 121.7(6) . . ?
N8 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C19 C18 121.3(7) . . ?
N6 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
N8 C27 C28 122.2(7) . . ?
N8 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
N3 C10 C14 C13 178.5(8) . . . . ?
N3 C10 C11 C12 -177.4(7) . . . . ?
N7 C24 C25 C26 178.5(7) . . . . ?
N7 C24 C28 C27 -179.9(8) . . . . ?
N1 C3 C4 C5 179.8(7) . . . . ?
N5 C17 C21 C20 179.1(7) . . . . ?
N5 C17 C18 C19 -179.8(7) . . . . ?
C24 C25 C26 N8 1.4(13) . . . . ?
C24 C28 C27 N8 1.4(14) . . . . ?
C10 C14 C13 N4 -1.1(14) . . . . ?
C10 C11 C12 N4 -1.2(13) . . . . ?
C17 C21 C20 N6 1.4(12) . . . . ?
C17 C18 C19 N6 -0.1(11) . . . . ?
C21 C17 C18 C19 0.5(10) . . . . ?
C25 C24 C28 C27 0.1(11) . . . . ?
C28 C24 C25 C26 -1.4(11) . . . . ?
C7 C3 C4 C5 0.1(10) . . . . ?
C14 C10 C11 C12 1.4(11) . . . . ?
C3 C7 C6 N2 0.0(12) . . . . ?
C3 C4 C5 N2 0.0(11) . . . . ?
C2 N1 C3 C7 2.7(10) . . . . ?
C2 N1 C3 C4 -177.0(6) . . . . ?
C11 C10 C14 C13 -0.3(12) . . . . ?
C6 N2 C5 C4 -0.1(12) . . . . ?
C6 C7 C3 N1 -179.8(7) . . . . ?
C6 C7 C3 C4 -0.1(10) . . . . ?
C20 N6 C19 C18 0.3(12) . . . . ?
C16 N5 C17 C21 -3.0(10) . . . . ?
C16 N5 C17 C18 177.4(6) . . . . ?
C13 N4 C12 C11 -0.1(13) . . . . ?
C12 N4 C13 C14 1.3(13) . . . . ?
C22 N7 C24 C25 3.6(11) . . . . ?
C22 N7 C24 C28 -176.4(7) . . . . ?
C18 C17 C21 C20 -1.1(10) . . . . ?
C1 N1 C3 C7 -179.7(6) . . . . ?
C1 N1 C3 C4 0.6(10) . . . . ?
C9 N3 C10 C14 -1.0(11) . . . . ?
C9 N3 C10 C11 177.6(7) . . . . ?
C5 N2 C6 C7 0.1(12) . . . . ?
C15 N5 C17 C21 -179.8(7) . . . . ?
C15 N5 C17 C18 0.5(10) . . . . ?
C26 N8 C27 C28 -1.5(14) . . . . ?
C8 N3 C10 C14 176.8(7) . . . . ?
C8 N3 C10 C11 -4.5(11) . . . . ?
C19 N6 C20 C21 -0.9(12) . . . . ?
C27 N8 C26 C25 0.1(13) . . . . ?
C23 N7 C24 C25 -175.3(7) . . . . ?
C23 N7 C24 C28 4.6(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.707
_oxdiff_exptl_absorpt_empirical_full_min 0.818
