# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2094640'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H36 Br12 Mn3 N18'
_chemical_formula_weight         1484.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.0171(3)
_cell_length_b                   27.9628(10)
_cell_length_c                   16.1020(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.016(3)
_cell_angle_gamma                90
_cell_volume                     4054.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23264
_cell_measurement_theta_min      3.347
_cell_measurement_theta_max      29.589

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_F_000             2772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    12.777
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23264
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.347
_diffrn_reflns_theta_max         29.589
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9559
_reflns_number_gt                6147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00094(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9559
_refine_ls_number_parameters     353
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_restrained_S_all      0.898
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.73990(12) 0.45012(4) 0.27726(7) 0.0345(3) Uani 1 1 d . . . . .
Mn2 Mn 0.72539(13) 0.56746(5) 0.20649(7) 0.0390(3) Uani 1 1 d . . . . .
Mn3 Mn 0.74383(13) 0.33480(5) 0.35697(7) 0.0408(3) Uani 1 1 d . . . . .
Br1 Br 0.75425(8) 0.42247(3) 0.43455(4) 0.0357(2) Uani 1 1 d . . . . .
Br2 Br 0.72681(8) 0.48030(3) 0.11877(4) 0.0367(2) Uani 1 1 d . . . . .
Br3 Br 0.94408(8) 0.51830(3) 0.30396(5) 0.0369(2) Uani 1 1 d . . . . .
Br4 Br 0.53277(8) 0.51612(3) 0.30429(5) 0.0359(2) Uani 1 1 d . . . . .
Br5 Br 0.53122(8) 0.38113(3) 0.24909(5) 0.0383(2) Uani 1 1 d . . . . .
Br6 Br 0.94102(8) 0.38063(3) 0.24732(5) 0.0378(2) Uani 1 1 d . . . . .
Br7 Br 0.73537(10) 0.25907(3) 0.26142(5) 0.0470(2) Uani 1 1 d . . . . .
Br8 Br 0.73018(9) 0.63436(3) 0.31958(5) 0.0469(2) Uani 1 1 d . . . . .
Br9 Br 0.96698(10) 0.30553(4) 0.45428(5) 0.0528(3) Uani 1 1 d . . . . .
Br10 Br 0.92066(10) 0.60706(4) 0.11286(5) 0.0556(3) Uani 1 1 d . . . . .
Br11 Br 0.53972(11) 0.30543(4) 0.45445(5) 0.0571(3) Uani 1 1 d . . . . .
Br12 Br 0.50016(10) 0.59736(4) 0.11062(5) 0.0596(3) Uani 1 1 d . . . . .
C1A C 0.2229(8) 0.4689(3) 0.1057(5) 0.040(2) Uani 1 1 d . . . . .
N1A N 0.0950(7) 0.4600(3) 0.0664(4) 0.066(3) Uani 1 1 d . . . . .
H11A H 0.0924 0.4477 0.0174 0.079 Uiso 1 1 calc R U . . .
H12A H 0.0136 0.4666 0.0895 0.079 Uiso 1 1 calc R U . . .
N2A N 0.3454(8) 0.4589(3) 0.0705(4) 0.060(2) Uani 1 1 d . . . . .
H21A H 0.4294 0.4632 0.0972 0.072 Uiso 1 1 calc R U . . .
H22A H 0.3424 0.4481 0.0204 0.072 Uiso 1 1 calc R U . . .
N3A N 0.2303(8) 0.4851(3) 0.1808(5) 0.069(3) Uani 1 1 d . . . . .
H31A H 0.3153 0.4891 0.2067 0.083 Uiso 1 1 calc R U . . .
H32A H 0.1502 0.4919 0.2051 0.083 Uiso 1 1 calc R U . . .
C1B C 0.7461(8) 0.5648(3) 0.5451(4) 0.0364(18) Uani 1 1 d . . . . .
N1B N 0.6149(7) 0.5568(3) 0.5074(4) 0.059(2) Uani 1 1 d . . . . .
H11B H 0.6090 0.5466 0.4570 0.071 Uiso 1 1 calc R U . . .
H12B H 0.5354 0.5618 0.5333 0.071 Uiso 1 1 calc R U . . .
N2B N 0.8675(8) 0.5573(3) 0.5062(4) 0.066(3) Uani 1 1 d . . . . .
H21B H 0.8622 0.5471 0.4558 0.079 Uiso 1 1 calc R U . . .
H22B H 0.9527 0.5625 0.5311 0.079 Uiso 1 1 calc R U . . .
N3B N 0.7544(8) 0.5780(3) 0.6241(4) 0.054(2) Uani 1 1 d . . . . .
H31B H 0.6746 0.5813 0.6505 0.065 Uiso 1 1 calc R U . . .
H32B H 0.8395 0.5832 0.6490 0.065 Uiso 1 1 calc R U . . .
C1C C 0.2419(9) 0.2557(4) 0.2969(7) 0.067(3) Uani 1 1 d . . . . .
N1C N 0.2404(9) 0.3000(3) 0.3139(6) 0.074(3) Uani 1 1 d . . . . .
H11C H 0.3222 0.3147 0.3266 0.089 Uiso 1 1 calc R U . . .
H12C H 0.1576 0.3153 0.3126 0.089 Uiso 1 1 calc R U . . .
N2C N 0.3625(10) 0.2314(4) 0.2979(6) 0.087(3) Uani 1 1 d . U . . .
H21C H 0.4461 0.2451 0.3104 0.104 Uiso 1 1 calc R U . . .
H22C H 0.3598 0.2014 0.2861 0.104 Uiso 1 1 calc R U . . .
N3C N 0.1150(11) 0.2325(4) 0.2774(6) 0.093(3) Uani 1 1 d . U . . .
H31C H 0.0318 0.2476 0.2765 0.112 Uiso 1 1 calc R U . . .
H32C H 0.1165 0.2025 0.2660 0.112 Uiso 1 1 calc R U . . .
C1D C 0.7669(8) 0.3730(3) 0.6727(5) 0.0408(19) Uani 1 1 d . . . . .
N1D N 0.6396(8) 0.3647(3) 0.6340(5) 0.062(2) Uani 1 1 d . . . . .
H11D H 0.5587 0.3709 0.6578 0.074 Uiso 1 1 calc R U . . .
H12D H 0.6363 0.3531 0.5845 0.074 Uiso 1 1 calc R U . . .
N2D N 0.7718(8) 0.3908(3) 0.7485(4) 0.059(2) Uani 1 1 d . . . . .
H21D H 0.6907 0.3970 0.7722 0.070 Uiso 1 1 calc R U . . .
H22D H 0.8560 0.3963 0.7742 0.070 Uiso 1 1 calc R U . . .
N3D N 0.8890(8) 0.3631(3) 0.6369(5) 0.062(2) Uani 1 1 d . . . . .
H31D H 0.9735 0.3682 0.6626 0.074 Uiso 1 1 calc R U . . .
H32D H 0.8852 0.3515 0.5873 0.074 Uiso 1 1 calc R U . . .
C1E C 0.7842(10) 0.1787(4) 0.5202(5) 0.051(2) Uani 1 1 d . . . . .
N1E N 0.7558(9) 0.1886(3) 0.4427(4) 0.064(2) Uani 1 1 d . . . . .
H11E H 0.7119 0.1678 0.4106 0.076 Uiso 1 1 calc R U . . .
H12E H 0.7808 0.2159 0.4232 0.076 Uiso 1 1 calc R U . . .
N2E N 0.7474(10) 0.1375(3) 0.5512(5) 0.074(3) Uani 1 1 d . . . . .
H21E H 0.7034 0.1164 0.5198 0.089 Uiso 1 1 calc R U . . .
H22E H 0.7671 0.1315 0.6030 0.089 Uiso 1 1 calc R U . . .
N3E N 0.8583(10) 0.2094(4) 0.5661(6) 0.094(3) Uani 1 1 d . U . . .
H31E H 0.8832 0.2026 0.6171 0.113 Uiso 1 1 calc R U . . .
H32E H 0.8825 0.2365 0.5457 0.113 Uiso 1 1 calc R U . . .
C1F C 0.3259(15) 0.2024(6) 0.5636(8) 0.107(4) Uani 1 1 d . U . . .
N1F N 0.4402(15) 0.2170(5) 0.6017(9) 0.144(5) Uani 1 1 d . U . . .
H11F H 0.4862 0.2416 0.5837 0.173 Uiso 1 1 calc R U . . .
H12F H 0.4735 0.2026 0.6460 0.173 Uiso 1 1 calc R U . . .
N2F N 0.2558(15) 0.2178(6) 0.4969(9) 0.151(5) Uani 1 1 d . U . . .
H21F H 0.2883 0.2424 0.4713 0.181 Uiso 1 1 calc R U . . .
H22F H 0.1766 0.2035 0.4780 0.181 Uiso 1 1 calc R U . . .
N3F N 0.2815(18) 0.1597(7) 0.5858(11) 0.193(7) Uani 1 1 d . U . . .
H31F H 0.3310 0.1442 0.6241 0.231 Uiso 1 1 calc R U . . .
H32F H 0.2030 0.1473 0.5620 0.231 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Br1 2.6446(13) . ?
Mn1 Br3 2.6694(14) . ?
Mn1 Br4 2.6776(14) . ?
Mn1 Br2 2.6845(13) . ?
Mn1 Br5 2.7162(14) . ?
Mn1 Br6 2.7181(14) . ?
Mn2 Br8 2.6093(15) . ?
Mn2 Br10 2.6226(14) . ?
Mn2 Br12 2.6224(15) . ?
Mn2 Br4 2.8011(14) . ?
Mn2 Br3 2.8136(14) . ?
Mn2 Br2 2.8174(15) . ?
Mn3 Br11 2.6133(14) . ?
Mn3 Br9 2.6158(15) . ?
Mn3 Br7 2.6161(15) . ?
Mn3 Br1 2.7510(15) . ?
Mn3 Br5 2.8322(15) . ?
Mn3 Br6 2.8726(14) . ?
C1A N2A 1.298(9) . ?
C1A N3A 1.290(10) . ?
C1A N1A 1.310(9) . ?
N1A H11A 0.8600 . ?
N1A H12A 0.8600 . ?
N2A H21A 0.8600 . ?
N2A H22A 0.8600 . ?
N3A H31A 0.8600 . ?
N3A H32A 0.8600 . ?
C1B N1B 1.320(9) . ?
C1B N2B 1.306(9) . ?
C1B N3B 1.322(9) . ?
N1B H11B 0.8600 . ?
N1B H12B 0.8600 . ?
N2B H21B 0.8600 . ?
N2B H22B 0.8600 . ?
N3B H31B 0.8600 . ?
N3B H32B 0.8600 . ?
C1C N1C 1.269(12) . ?
C1C N2C 1.281(12) . ?
C1C N3C 1.339(12) . ?
N1C H11C 0.8600 . ?
N1C H12C 0.8600 . ?
N2C H21C 0.8600 . ?
N2C H22C 0.8600 . ?
N3C H31C 0.8600 . ?
N3C H32C 0.8600 . ?
C1D N2D 1.316(10) . ?
C1D N1D 1.298(10) . ?
C1D N3D 1.299(10) . ?
N1D H11D 0.8600 . ?
N1D H12D 0.8600 . ?
N2D H21D 0.8600 . ?
N2D H22D 0.8600 . ?
N3D H31D 0.8600 . ?
N3D H32D 0.8600 . ?
C1E N2E 1.306(11) . ?
C1E N1E 1.290(10) . ?
C1E N3E 1.295(12) . ?
N1E H11E 0.8600 . ?
N1E H12E 0.8600 . ?
N2E H21E 0.8600 . ?
N2E H22E 0.8600 . ?
N3E H31E 0.8600 . ?
N3E H32E 0.8600 . ?
C1F N1F 1.241(16) . ?
C1F N2F 1.290(16) . ?
C1F N3F 1.314(19) . ?
N1F H11F 0.8600 . ?
N1F H12F 0.8600 . ?
N2F H21F 0.8600 . ?
N2F H22F 0.8600 . ?
N3F H31F 0.8600 . ?
N3F H32F 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br3 93.21(4) . . ?
Br1 Mn1 Br4 92.59(4) . . ?
Br3 Mn1 Br4 87.86(4) . . ?
Br1 Mn1 Br2 178.65(6) . . ?
Br3 Mn1 Br2 85.65(4) . . ?
Br4 Mn1 Br2 86.66(4) . . ?
Br1 Mn1 Br5 87.19(4) . . ?
Br3 Mn1 Br5 179.56(6) . . ?
Br4 Mn1 Br5 91.93(4) . . ?
Br2 Mn1 Br5 93.96(4) . . ?
Br1 Mn1 Br6 87.79(4) . . ?
Br3 Mn1 Br6 94.48(4) . . ?
Br4 Mn1 Br6 177.61(5) . . ?
Br2 Mn1 Br6 93.01(4) . . ?
Br5 Mn1 Br6 85.73(4) . . ?
Br8 Mn2 Br10 96.41(5) . . ?
Br8 Mn2 Br12 99.56(5) . . ?
Br10 Mn2 Br12 92.84(5) . . ?
Br8 Mn2 Br4 87.88(4) . . ?
Br10 Mn2 Br4 173.98(6) . . ?
Br12 Mn2 Br4 90.60(4) . . ?
Br8 Mn2 Br3 88.60(4) . . ?
Br10 Mn2 Br3 93.15(4) . . ?
Br12 Mn2 Br3 169.27(6) . . ?
Br4 Mn2 Br3 82.71(4) . . ?
Br8 Mn2 Br2 165.86(6) . . ?
Br10 Mn2 Br2 93.22(4) . . ?
Br12 Mn2 Br2 90.26(5) . . ?
Br4 Mn2 Br2 81.82(4) . . ?
Br3 Mn2 Br2 80.53(4) . . ?
Br11 Mn3 Br9 94.92(5) . . ?
Br11 Mn3 Br7 95.70(5) . . ?
Br9 Mn3 Br7 95.55(5) . . ?
Br11 Mn3 Br1 90.89(4) . . ?
Br9 Mn3 Br1 90.00(5) . . ?
Br7 Mn3 Br1 170.98(6) . . ?
Br11 Mn3 Br5 92.11(5) . . ?
Br9 Mn3 Br5 170.10(6) . . ?
Br7 Mn3 Br5 90.67(4) . . ?
Br1 Mn3 Br5 82.91(4) . . ?
Br11 Mn3 Br6 170.97(6) . . ?
Br9 Mn3 Br6 91.51(4) . . ?
Br7 Mn3 Br6 89.97(4) . . ?
Br1 Mn3 Br6 82.76(4) . . ?
Br5 Mn3 Br6 80.78(4) . . ?
Mn1 Br1 Mn3 80.03(4) . . ?
Mn1 Br2 Mn2 78.26(4) . . ?
Mn1 Br3 Mn2 78.58(4) . . ?
Mn1 Br4 Mn2 78.66(4) . . ?
Mn1 Br5 Mn3 77.40(4) . . ?
Mn1 Br6 Mn3 76.68(4) . . ?
N2A C1A N3A 118.8(8) . . ?
N2A C1A N1A 119.7(8) . . ?
N3A C1A N1A 121.4(7) . . ?
C1A N1A H11A 120.0 . . ?
C1A N1A H12A 120.0 . . ?
H11A N1A H12A 120.0 . . ?
C1A N2A H21A 120.0 . . ?
C1A N2A H22A 120.0 . . ?
H21A N2A H22A 120.0 . . ?
C1A N3A H31A 120.0 . . ?
C1A N3A H32A 120.0 . . ?
H31A N3A H32A 120.0 . . ?
N1B C1B N2B 120.4(7) . . ?
N1B C1B N3B 119.6(7) . . ?
N2B C1B N3B 120.0(7) . . ?
C1B N1B H11B 120.0 . . ?
C1B N1B H12B 120.0 . . ?
H11B N1B H12B 120.0 . . ?
C1B N2B H21B 120.0 . . ?
C1B N2B H22B 120.0 . . ?
H21B N2B H22B 120.0 . . ?
C1B N3B H31B 120.0 . . ?
C1B N3B H32B 120.0 . . ?
H31B N3B H32B 120.0 . . ?
N1C C1C N2C 122.2(10) . . ?
N1C C1C N3C 120.3(10) . . ?
N2C C1C N3C 117.5(12) . . ?
C1C N1C H11C 120.0 . . ?
C1C N1C H12C 120.0 . . ?
H11C N1C H12C 120.0 . . ?
C1C N2C H21C 120.0 . . ?
C1C N2C H22C 120.0 . . ?
H21C N2C H22C 120.0 . . ?
C1C N3C H31C 120.0 . . ?
C1C N3C H32C 120.0 . . ?
H31C N3C H32C 120.0 . . ?
N2D C1D N1D 119.9(7) . . ?
N2D C1D N3D 120.3(8) . . ?
N1D C1D N3D 119.8(8) . . ?
C1D N1D H11D 120.0 . . ?
C1D N1D H12D 120.0 . . ?
H11D N1D H12D 120.0 . . ?
C1D N2D H21D 120.0 . . ?
C1D N2D H22D 120.0 . . ?
H21D N2D H22D 120.0 . . ?
C1D N3D H31D 120.0 . . ?
C1D N3D H32D 120.0 . . ?
H31D N3D H32D 120.0 . . ?
N2E C1E N1E 121.1(9) . . ?
N2E C1E N3E 120.0(9) . . ?
N1E C1E N3E 118.8(10) . . ?
C1E N1E H11E 120.0 . . ?
C1E N1E H12E 120.0 . . ?
H11E N1E H12E 120.0 . . ?
C1E N2E H21E 120.0 . . ?
C1E N2E H22E 120.0 . . ?
H21E N2E H22E 120.0 . . ?
C1E N3E H31E 120.0 . . ?
C1E N3E H32E 120.0 . . ?
H31E N3E H32E 120.0 . . ?
N1F C1F N2F 131.2(16) . . ?
N1F C1F N3F 114.9(16) . . ?
N2F C1F N3F 112.7(15) . . ?
C1F N1F H11F 120.0 . . ?
C1F N1F H12F 120.0 . . ?
H11F N1F H12F 120.0 . . ?
C1F N2F H21F 120.0 . . ?
C1F N2F H22F 120.0 . . ?
H21F N2F H22F 120.0 . . ?
C1F N3F H31F 120.0 . . ?
C1F N3F H32F 120.0 . . ?
H31F N3F H32F 120.0 . . ?

_refine_diff_density_max         1.100
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2094641'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H28 Br4 Mn N6'
_chemical_formula_weight         606.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   19.215(3)
_cell_length_b                   9.2604(7)
_cell_length_c                   15.366(2)
_cell_angle_alpha                90
_cell_angle_beta                 125.51(2)
_cell_angle_gamma                90
_cell_volume                     2225.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5077
_cell_measurement_theta_min      3.414
_cell_measurement_theta_max      29.169

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    7.777
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5077
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.414
_diffrn_reflns_theta_max         29.169
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2558
_reflns_number_gt                1698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1589P)²+34.7615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2558
_refine_ls_number_parameters     97
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2376
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_restrained_S_all      0.828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.5000 0.30574(18) 0.2500 0.0366(5) Uani 1 2 d S T P . .
Br1 Br 0.43480(8) 0.15992(11) 0.08398(7) 0.0640(4) Uani 1 1 d . . . . .
Br2 Br 0.61714(7) 0.45894(14) 0.27426(8) 0.0654(5) Uani 1 1 d . . . . .
N1 N 0.7497(6) 0.5136(11) 0.5496(8) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.7041 0.4831 0.4911 0.094 Uiso 1 1 calc R U . . .
H12 H 0.7988 0.4807 0.5701 0.094 Uiso 1 1 calc R U . . .
N2 N 0.6696(5) 0.6630(8) 0.5784(6) 0.0491(18) Uani 1 1 d . . . . .
N3 N 0.8158(5) 0.6566(9) 0.7007(6) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.7440(6) 0.6109(10) 0.6080(7) 0.0470(19) Uani 1 1 d . . . . .
C3 C 0.5894(6) 0.5865(14) 0.5009(8) 0.066(3) Uani 1 1 d . . . . .
H31 H 0.5420 0.6405 0.4893 0.080 Uiso 1 1 calc R U . . .
H32 H 0.5831 0.5764 0.4345 0.080 Uiso 1 1 calc R U . . .
H33 H 0.5906 0.4926 0.5282 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6517(7) 0.8140(11) 0.5919(10) 0.069(3) Uani 1 1 d . . . . .
H41 H 0.5923 0.8235 0.5635 0.083 Uiso 1 1 calc R U . . .
H42 H 0.6861 0.8385 0.6664 0.083 Uiso 1 1 calc DR U . . .
H43 H 0.6650 0.8779 0.5543 0.083 Uiso 1 1 calc R U . . .
C5 C 0.8285(8) 0.6862(13) 0.8013(8) 0.080(4) Uani 1 1 d . . . . .
H51 H 0.8863 0.7171 0.8528 0.097 Uiso 1 1 calc R U . . .
H52 H 0.7899 0.7610 0.7915 0.097 Uiso 1 1 calc DR U . . .
H53 H 0.8177 0.6003 0.8266 0.097 Uiso 1 1 calc R U . . .
C6 C 0.9002(7) 0.6405(14) 0.7193(11) 0.077(4) Uani 1 1 d . . . . .
H61 H 0.9439 0.6782 0.7886 0.093 Uiso 1 1 calc R U . . .
H62 H 0.9110 0.5402 0.7160 0.093 Uiso 1 1 calc R U . . .
H63 H 0.9003 0.6927 0.6654 0.093 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
Mn Br1 2.4876(13) . ?
Mn Br1 2.4876(13) 2_655 ?
Mn Br2 2.4986(14) . ?
Mn Br2 2.4987(14) 2_655 ?
N1 C2 1.319(12) . ?
N1 H11 0.8600 . ?
N1 H12 0.8600 . ?
N2 C2 1.315(12) . ?
N2 C3 1.471(12) . ?
N2 C4 1.483(13) . ?
N3 C2 1.352(11) . ?
N3 C5 1.445(13) . ?
N3 C6 1.481(15) . ?
C3 H31 0.9600 . ?
C3 H32 0.9600 . ?
C3 H33 0.9600 . ?
C4 H41 0.9600 . ?
C4 H42 0.9600 . ?
C4 H43 0.9600 . ?
C5 H51 0.9600 . ?
C5 H52 0.9600 . ?
C5 H53 0.9600 . ?
C6 H61 0.9600 . ?
C6 H62 0.9600 . ?
C6 H63 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
Br1 Mn Br1 114.24(8) . 2_655 ?
Br1 Mn Br2 109.55(4) . . ?
Br1 Mn Br2 106.37(5) 2_655 . ?
Br1 Mn Br2 106.37(5) . 2_655 ?
Br1 Mn Br2 109.55(4) 2_655 2_655 ?
Br2 Mn Br2 110.81(9) . 2_655 ?
C2 N1 H11 120.0 . . ?
C2 N1 H12 120.0 . . ?
H11 N1 H12 120.0 . . ?
C2 N2 C3 121.4(8) . . ?
C2 N2 C4 126.2(8) . . ?
C3 N2 C4 110.4(8) . . ?
C2 N3 C5 128.4(9) . . ?
C2 N3 C6 120.3(9) . . ?
C5 N3 C6 109.1(9) . . ?
N2 C2 N1 121.2(8) . . ?
N2 C2 N3 119.3(8) . . ?
N1 C2 N3 119.6(9) . . ?
N2 C3 H31 109.5 . . ?
N2 C3 H32 109.5 . . ?
H31 C3 H32 109.5 . . ?
N2 C3 H33 109.5 . . ?
H31 C3 H33 109.5 . . ?
H32 C3 H33 109.5 . . ?
N2 C4 H41 109.5 . . ?
N2 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
N2 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
N3 C5 H51 109.5 . . ?
N3 C5 H52 109.5 . . ?
H51 C5 H52 109.5 . . ?
N3 C5 H53 109.5 . . ?
H51 C5 H53 109.5 . . ?
H52 C5 H53 109.5 . . ?
N3 C6 H61 109.5 . . ?
N3 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
N3 C6 H63 109.5 . . ?
H61 C6 H63 109.5 . . ?
H62 C6 H63 109.5 . . ?

_refine_diff_density_max         1.159
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.162

