# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_nn1
_database_code_depnum_ccdc_archive 'CCDC 2428770'
loop_
_audit_author_name
_audit_author_address
lxta
;Hubei University
China
;
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2024-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C7 H18 N2), Cl4 Mn, 2(Cl)'
_chemical_formula_sum            'C14 H36 Cl6 Mn N4'
_chemical_formula_weight         528.11
_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'
Cl Cl 0.1484 0.1585 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.4441(3)
_cell_length_b                   16.7468(7)
_cell_length_c                   17.4329(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2465.22(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.020
_cell_measurement_theta_min      2.433
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.0943
_exptl_absorpt_correction_T_min  0.0604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1252 before and 0.0879 after correction.
The Ratio of minimum to maximum transmission is 0.6405.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24399
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.115
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      103(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4940
_reflns_number_total             5438
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 1967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1C,H1D), C11(H11A,H11B), C5(H5A,H5B), C9(H9A,H9B), C12(H12A,
 H12B), C4(H4A,H4B), C2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C)
;
_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
Mn1 Mn 0.88042(6) 0.49614(3) 0.80373(3) 0.01441(13) Uani 1 1 d . . . . .
Cl5 Cl 0.50107(10) 0.73713(6) 0.59267(4) 0.0176(2) Uani 1 1 d . . . . .
Cl1 Cl 0.86751(11) 0.58560(5) 0.91009(4) 0.01737(19) Uani 1 1 d . . . . .
Cl6 Cl 1.17961(11) 0.33495(6) 0.53017(5) 0.0190(2) Uani 1 1 d . . . . .
Cl2 Cl 0.66941(11) 0.51351(6) 0.71669(5) 0.0219(2) Uani 1 1 d . . . . .
Cl3 Cl 1.12598(11) 0.52569(6) 0.74590(4) 0.0214(2) Uani 1 1 d . . . . .
Cl4 Cl 0.88578(12) 0.36169(6) 0.84771(5) 0.0216(2) Uani 1 1 d . . . . .
N1 N 0.1335(4) 0.7597(2) 0.90148(15) 0.0166(7) Uani 1 1 d . . . . .
N3 N 0.8132(4) 0.6580(2) 0.53468(17) 0.0162(7) Uani 1 1 d . . . . .
N2 N 0.5561(4) 0.7789(2) 0.76342(16) 0.0163(7) Uani 1 1 d . . . . .
N4 N 1.2335(3) 0.5161(2) 0.51687(15) 0.0161(7) Uani 1 1 d . . . . .
C8 C 0.7925(4) 0.5710(2) 0.51845(19) 0.0163(8) Uani 1 1 d . . . . .
H8A H 0.707197 0.563191 0.480227 0.020 Uiso 1 1 calc R U . . .
H8B H 0.762629 0.542485 0.566040 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3937(4) 0.7908(2) 0.79822(17) 0.0142(7) Uani 1 1 d . . . . .
H3 H 0.338693 0.832756 0.767244 0.017 Uiso 1 1 calc R U . . .
C14 C 1.3667(4) 0.5252(2) 0.5726(2) 0.0218(8) Uani 1 1 d . . . . .
H14A H 1.399222 0.581283 0.574783 0.033 Uiso 1 1 calc R U . . .
H14B H 1.456412 0.492294 0.556024 0.033 Uiso 1 1 calc R U . . .
H14C H 1.331790 0.507814 0.623560 0.033 Uiso 1 1 calc R U . . .
C1 C 0.1289(5) 0.7298(2) 0.82046(18) 0.0205(8) Uani 1 1 d . . . . .
H1C H 0.076498 0.769747 0.787198 0.025 Uiso 1 1 calc R U . . .
H1D H 0.066931 0.679658 0.818056 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0788(4) 0.5509(2) 0.54590(18) 0.0131(7) Uani 1 1 d . . . . .
H10 H 1.048961 0.520847 0.593306 0.016 Uiso 1 1 calc R U . . .
C11 C 1.0959(4) 0.6387(2) 0.5682(2) 0.0167(8) Uani 1 1 d . . . . .
H11A H 1.174383 0.643955 0.610047 0.020 Uiso 1 1 calc R U . . .
H11B H 1.134733 0.669676 0.523568 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2303(4) 0.8342(3) 0.9088(2) 0.0201(8) Uani 1 1 d . . . . .
H5A H 0.232539 0.851336 0.963135 0.024 Uiso 1 1 calc R U . . .
H5B H 0.181178 0.877380 0.878243 0.024 Uiso 1 1 calc R U . . .
C9 C 0.9477(4) 0.5381(2) 0.48761(18) 0.0163(8) Uani 1 1 d . . . . .
H9A H 0.936195 0.480396 0.476803 0.020 Uiso 1 1 calc R U . . .
H9B H 0.975104 0.565484 0.439050 0.020 Uiso 1 1 calc R U . . .
C12 C 0.9378(4) 0.6719(3) 0.5943(2) 0.0204(8) Uani 1 1 d . . . . .
H12A H 0.905967 0.645796 0.642830 0.024 Uiso 1 1 calc R U . . .
H12B H 0.948063 0.729915 0.604029 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6481(5) 0.8552(2) 0.7597(2) 0.0219(9) Uani 1 1 d . . . . .
H7A H 0.579371 0.898059 0.740830 0.033 Uiso 1 1 calc R U . . .
H7B H 0.738061 0.848579 0.724721 0.033 Uiso 1 1 calc R U . . .
H7C H 0.687027 0.868818 0.810965 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3980(4) 0.8200(2) 0.88100(18) 0.0167(8) Uani 1 1 d . . . . .
H4A H 0.450272 0.779603 0.913823 0.020 Uiso 1 1 calc R U . . .
H4B H 0.459477 0.870212 0.884260 0.020 Uiso 1 1 calc R U . . .
C2 C 0.2958(4) 0.7147(2) 0.7921(2) 0.0203(8) Uani 1 1 d . . . . .
H2A H 0.292652 0.696753 0.738001 0.024 Uiso 1 1 calc R U . . .
H2B H 0.345542 0.672021 0.823086 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6543(4) 0.7149(2) 0.8000(2) 0.0222(8) Uani 1 1 d . . . . .
H6A H 0.672863 0.728357 0.853971 0.033 Uiso 1 1 calc R U . . .
H6B H 0.755970 0.710719 0.773227 0.033 Uiso 1 1 calc R U . . .
H6C H 0.598206 0.663782 0.796775 0.033 Uiso 1 1 calc R U . . .
C13 C 1.2829(5) 0.5445(3) 0.4389(2) 0.0349(12) Uani 1 1 d . . . . .
H13A H 1.291108 0.602858 0.439066 0.052 Uiso 1 1 calc R U . . .
H13B H 1.203998 0.527842 0.400939 0.052 Uiso 1 1 calc R U . . .
H13C H 1.385979 0.521295 0.425791 0.052 Uiso 1 1 calc R U . . .
H3A H 0.723(5) 0.680(3) 0.548(2) 0.019(11) Uiso 1 1 d . . . . .
H1A H 0.025(5) 0.773(3) 0.919(2) 0.023(11) Uiso 1 1 d . . . . .
H2 H 0.543(5) 0.762(3) 0.709(2) 0.043(13) Uiso 1 1 d . . . . .
H4 H 1.214(5) 0.459(3) 0.513(2) 0.033(13) Uiso 1 1 d . . . . .
H3B H 0.839(5) 0.684(3) 0.490(2) 0.028(12) Uiso 1 1 d . . . . .
H1B H 0.186(5) 0.721(3) 0.933(2) 0.034(12) Uiso 1 1 d . . . . .


_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 Cl1 2.3863(9) . ?
Mn1 Cl2 2.3584(10) . ?
Mn1 Cl3 2.3581(11) . ?
Mn1 Cl4 2.3790(11) . ?
N1 C1 1.499(4) . ?
N1 C5 1.496(5) . ?
N1 H1A 0.99(4) . ?
N1 H1B 0.96(5) . ?
N3 C8 1.494(5) . ?
N3 C12 1.497(5) . ?
N3 H3A 0.87(4) . ?
N3 H3B 0.93(4) . ?
N2 C3 1.513(5) . ?
N2 C7 1.496(5) . ?
N2 C6 1.497(5) . ?
N2 H2 1.00(4) . ?
N4 C14 1.494(4) . ?
N4 C10 1.518(4) . ?
N4 C13 1.499(4) . ?
N4 H4 0.97(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.519(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.524(4) . ?
C3 C2 1.523(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.515(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.528(5) . ?
C10 C9 1.518(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.515(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
Cl2 Mn1 Cl1 112.83(4) . . ?
Cl2 Mn1 Cl4 109.78(4) . . ?
Cl3 Mn1 Cl1 103.92(4) . . ?
Cl3 Mn1 Cl2 111.31(4) . . ?
Cl3 Mn1 Cl4 108.64(4) . . ?
Cl4 Mn1 Cl1 110.16(3) . . ?
C1 N1 H1A 110(2) . . ?
C1 N1 H1B 109(3) . . ?
C5 N1 C1 111.9(3) . . ?
C5 N1 H1A 107(3) . . ?
C5 N1 H1B 105(3) . . ?
H1A N1 H1B 114(3) . . ?
C8 N3 C12 111.5(3) . . ?
C8 N3 H3A 111(3) . . ?
C8 N3 H3B 109(3) . . ?
C12 N3 H3A 111(3) . . ?
C12 N3 H3B 110(3) . . ?
H3A N3 H3B 104(4) . . ?
C3 N2 H2 108(3) . . ?
C7 N2 C3 112.0(3) . . ?
C7 N2 C6 110.0(3) . . ?
C7 N2 H2 105(3) . . ?
C6 N2 C3 115.2(3) . . ?
C6 N2 H2 106(3) . . ?
C14 N4 C10 113.1(3) . . ?
C14 N4 C13 110.4(3) . . ?
C14 N4 H4 106(3) . . ?
C10 N4 H4 105(3) . . ?
C13 N4 C10 114.9(3) . . ?
C13 N4 H4 107(2) . . ?
N3 C8 H8A 110.0 . . ?
N3 C8 H8B 110.0 . . ?
N3 C8 C9 108.6(3) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
N2 C3 H3 107.3 . . ?
N2 C3 C4 113.6(3) . . ?
N2 C3 C2 110.7(3) . . ?
C4 C3 H3 107.3 . . ?
C2 C3 H3 107.3 . . ?
C2 C3 C4 110.3(3) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C1 H1C 109.7 . . ?
N1 C1 H1D 109.7 . . ?
N1 C1 C2 109.8(3) . . ?
H1C C1 H1D 108.2 . . ?
C2 C1 H1C 109.7 . . ?
C2 C1 H1D 109.7 . . ?
N4 C10 H10 107.4 . . ?
N4 C10 C11 111.9(3) . . ?
C11 C10 H10 107.4 . . ?
C9 C10 N4 110.5(3) . . ?
C9 C10 H10 107.4 . . ?
C9 C10 C11 112.0(3) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.2(3) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C4 110.7(3) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 C8 109.9(3) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N3 C12 C11 110.7(3) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C5 C4 C3 109.3(3) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 C3 110.0(3) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A Cl5 0.87(4) 2.25(4) 3.119(3) 175(3) . yes
N1 H1A Cl6 0.99(4) 2.20(4) 3.162(3) 163(3) 3_656 yes
N2 H2 Cl5 1.00(4) 2.10(4) 3.093(3) 175(4) . yes
N4 H4 Cl6 0.97(5) 2.12(5) 3.077(4) 168(3) . yes
N3 H3B Cl5 0.93(4) 2.38(4) 3.245(3) 155(3) 4_566 yes
N1 H1B Cl6 0.96(5) 2.24(4) 3.168(3) 162(4) 2_665 yes

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 C3 -57.4(4) . . . . ?
N1 C5 C4 C3 57.3(4) . . . . ?
N3 C8 C9 C10 59.0(4) . . . . ?
N2 C3 C4 C5 177.0(3) . . . . ?
N2 C3 C2 C1 -174.8(3) . . . . ?
N4 C10 C11 C12 178.1(3) . . . . ?
N4 C10 C9 C8 178.3(3) . . . . ?
C8 N3 C12 C11 59.6(4) . . . . ?
C14 N4 C10 C11 55.8(4) . . . . ?
C14 N4 C10 C9 -178.7(3) . . . . ?
C1 N1 C5 C4 -57.9(4) . . . . ?
C10 C11 C12 N3 -54.1(4) . . . . ?
C11 C10 C9 C8 -56.2(4) . . . . ?
C5 N1 C1 C2 57.5(4) . . . . ?
C9 C10 C11 C12 53.4(4) . . . . ?
C12 N3 C8 C9 -61.5(4) . . . . ?
C7 N2 C3 C4 -62.3(4) . . . . ?
C7 N2 C3 C2 172.9(3) . . . . ?
C4 C3 C2 C1 58.5(4) . . . . ?
C2 C3 C4 C5 -58.0(4) . . . . ?
C6 N2 C3 C4 64.4(4) . . . . ?
C6 N2 C3 C2 -60.4(4) . . . . ?
C13 N4 C10 C11 -72.2(4) . . . . ?
C13 N4 C10 C9 53.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nn2
_database_code_depnum_ccdc_archive 'CCDC 2428771'
loop_
_audit_author_name
_audit_author_address
lxtb
;Hubei University
China
;
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2024-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C7 H18 N2), Br4 Mn, 2(Br)'
_chemical_formula_sum            'C14 H36 Br6 Mn N4'
_chemical_formula_weight         794.87
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.6152(3)
_cell_length_b                   17.2628(5)
_cell_length_c                   18.0558(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2685.30(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.452
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    9.426
_exptl_absorpt_correction_T_max  0.0943
_exptl_absorpt_correction_T_min  0.0296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1383 before and 0.0917 after correction.
The Ratio of minimum to maximum transmission is 0.3139.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31580
_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         27.139
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      103(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5369
_reflns_number_total             5920
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.049(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.009
_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)+(0.0177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0658
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.951(14)
 0.049(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-H1A = N1-H1B
 0.85 with sigma of 0.01
 N3-H3A = N3-H3B
 0.85 with sigma of 0.01
 N4-H4
 0.85 with sigma of 0.01
4.a Ternary CH refined with riding coordinates:
 N2(H2), C10(H10), C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B), C11(H11A,H11B), C4(H4A,H4B), C9(H9A,H9B), C1(H1C,
 H1D), C8(H8A,H8B), C2(H2A,H2B)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C)
;
_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
Br5 Br 0.99500(7) 0.26399(3) 0.40815(4) 0.01791(14) Uani 1 1 d . . . . .
Br2 Br 0.63036(7) 0.41097(3) 0.08680(3) 0.01790(14) Uani 1 1 d . . . . .
Br6 Br 0.32662(8) 0.66410(3) 0.46976(4) 0.01988(15) Uani 1 1 d . . . . .
Br4 Br 0.36277(8) 0.47381(3) 0.25413(3) 0.02127(15) Uani 1 1 d . . . . .
Br3 Br 0.83755(8) 0.48300(4) 0.28470(4) 0.02184(15) Uani 1 1 d . . . . .
Br1 Br 0.61844(8) 0.64085(3) 0.15088(4) 0.02116(15) Uani 1 1 d . . . . .
Mn1 Mn 0.61888(11) 0.50274(5) 0.19578(5) 0.0149(2) Uani 1 1 d . . . . .
N1 N 1.3571(7) 0.2406(3) 0.1024(3) 0.0212(12) Uani 1 1 d D . . . .
N3 N 0.6774(7) 0.3476(3) 0.4640(3) 0.0177(11) Uani 1 1 d D . . . .
N4 N 0.2607(6) 0.4810(3) 0.4860(3) 0.0179(11) Uani 1 1 d D . . . .
N2 N 0.9417(6) 0.2209(3) 0.2350(3) 0.0183(11) Uani 1 1 d . . . . .
H2 H 0.958144 0.238498 0.287146 0.022 Uiso 1 1 calc R U . . .
C5 C 1.3601(8) 0.2698(4) 0.1807(3) 0.0218(14) Uani 1 1 d . . . . .
H5A H 1.412583 0.231425 0.212867 0.026 Uiso 1 1 calc R U . . .
H5B H 1.419781 0.318785 0.182977 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6955(7) 0.4322(3) 0.4814(4) 0.0192(14) Uani 1 1 d . . . . .
H12A H 0.722680 0.461236 0.435989 0.023 Uiso 1 1 calc R U . . .
H12B H 0.779636 0.439621 0.518113 0.023 Uiso 1 1 calc R U . . .
C14 C 0.1312(7) 0.4767(3) 0.4307(4) 0.0218(14) Uani 1 1 d . . . . .
H14A H 0.168717 0.494230 0.382319 0.033 Uiso 1 1 calc R U . . .
H14B H 0.045570 0.509967 0.446947 0.033 Uiso 1 1 calc R U . . .
H14C H 0.094750 0.423079 0.426845 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5417(7) 0.4619(3) 0.5129(3) 0.0171(13) Uani 1 1 d . . . . .
H11A H 0.516675 0.433757 0.559148 0.020 Uiso 1 1 calc R U . . .
H11B H 0.550741 0.517682 0.524657 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4130(7) 0.4495(3) 0.4564(3) 0.0159(13) Uani 1 1 d . . . . .
H10 H 0.440312 0.480359 0.411404 0.019 Uiso 1 1 calc R U . . .
C4 C 1.1983(8) 0.2835(4) 0.2083(4) 0.0229(15) Uani 1 1 d . . . . .
H4A H 1.149040 0.325205 0.178957 0.027 Uiso 1 1 calc R U . . .
H4B H 1.201849 0.300365 0.260700 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3991(7) 0.3651(3) 0.4326(4) 0.0189(14) Uani 1 1 d . . . . .
H9A H 0.321962 0.360609 0.392177 0.023 Uiso 1 1 calc R U . . .
H9B H 0.362493 0.333414 0.474831 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8447(8) 0.2818(3) 0.1986(4) 0.0248(15) Uani 1 1 d . . . . .
H7A H 0.897073 0.332055 0.202459 0.037 Uiso 1 1 calc R U . . .
H7B H 0.743451 0.284676 0.223217 0.037 Uiso 1 1 calc R U . . .
H7C H 0.829874 0.268694 0.146263 0.037 Uiso 1 1 calc R U . . .
C1 C 1.2627(7) 0.1677(4) 0.0956(4) 0.0211(14) Uani 1 1 d . . . . .
H1C H 1.310703 0.126225 0.125731 0.025 Uiso 1 1 calc R U . . .
H1D H 1.261857 0.150462 0.043280 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5558(7) 0.3346(3) 0.4059(4) 0.0209(14) Uani 1 1 d . . . . .
H8A H 0.547495 0.278569 0.395049 0.025 Uiso 1 1 calc R U . . .
H8B H 0.585888 0.361595 0.359735 0.025 Uiso 1 1 calc R U . . .
C2 C 1.0972(7) 0.1813(4) 0.1215(3) 0.0189(14) Uani 1 1 d . . . . .
H2A H 1.037018 0.132549 0.118267 0.023 Uiso 1 1 calc R U . . .
H2B H 1.046365 0.220526 0.089766 0.023 Uiso 1 1 calc R U . . .
C3 C 1.1019(7) 0.2097(3) 0.2020(3) 0.0154(13) Uani 1 1 d . . . . .
H3 H 1.155375 0.168835 0.231876 0.018 Uiso 1 1 calc R U . . .
C6 C 0.8526(8) 0.1466(3) 0.2396(4) 0.0231(15) Uani 1 1 d . . . . .
H6A H 0.760678 0.154049 0.270792 0.035 Uiso 1 1 calc R U . . .
H6B H 0.918624 0.106273 0.261319 0.035 Uiso 1 1 calc R U . . .
H6C H 0.820245 0.130710 0.189860 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2090(9) 0.4474(5) 0.5574(4) 0.041(2) Uani 1 1 d . . . . .
H13A H 0.109933 0.470822 0.571888 0.061 Uiso 1 1 calc R U . . .
H13B H 0.287057 0.457847 0.595540 0.061 Uiso 1 1 calc R U . . .
H13C H 0.195700 0.391304 0.551858 0.061 Uiso 1 1 calc R U . . .
H3A H 0.647(8) 0.321(3) 0.501(2) 0.03(2) Uiso 1 1 d D . . . .
H4 H 0.267(8) 0.5302(10) 0.490(4) 0.021(18) Uiso 1 1 d D . . . .
H1A H 1.449(4) 0.232(4) 0.088(5) 0.05(3) Uiso 1 1 d D . . . .
H1B H 1.319(8) 0.272(3) 0.070(3) 0.04(2) Uiso 1 1 d D . . . .
H3B H 0.767(5) 0.332(5) 0.451(5) 0.07(4) Uiso 1 1 d D . . . .


_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
Br2 Mn1 2.5281(11) . ?
Br4 Mn1 2.4955(12) . ?
Br3 Mn1 2.4986(11) . ?
Br1 Mn1 2.5182(10) . ?
N1 C5 1.502(8) . ?
N1 C1 1.503(8) . ?
N1 H1A 0.853(14) . ?
N1 H1B 0.854(14) . ?
N3 C12 1.502(7) . ?
N3 C8 1.499(8) . ?
N3 H3A 0.857(14) . ?
N3 H3B 0.852(14) . ?
N4 C14 1.498(8) . ?
N4 C10 1.517(8) . ?
N4 C13 1.482(8) . ?
N4 H4 0.855(14) . ?
N2 H2 1.0000 . ?
N2 C7 1.495(8) . ?
N2 C3 1.516(8) . ?
N2 C6 1.498(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.500(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.529(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.521(8) . ?
C10 H10 1.0000 . ?
C10 C9 1.524(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.525(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.526(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.519(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.534(8) . ?
C3 H3 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
Br4 Mn1 Br2 103.76(4) . . ?
Br4 Mn1 Br3 111.60(4) . . ?
Br4 Mn1 Br1 108.91(4) . . ?
Br3 Mn1 Br2 112.66(4) . . ?
Br3 Mn1 Br1 109.70(4) . . ?
Br1 Mn1 Br2 110.04(4) . . ?
C5 N1 C1 111.6(5) . . ?
C5 N1 H1A 110(6) . . ?
C5 N1 H1B 116(5) . . ?
C1 N1 H1A 110(5) . . ?
C1 N1 H1B 105(5) . . ?
H1A N1 H1B 105(8) . . ?
C12 N3 H3A 112(5) . . ?
C12 N3 H3B 106(7) . . ?
C8 N3 C12 111.4(5) . . ?
C8 N3 H3A 105(5) . . ?
C8 N3 H3B 113(7) . . ?
H3A N3 H3B 109(8) . . ?
C14 N4 C10 113.1(5) . . ?
C14 N4 H4 99(4) . . ?
C10 N4 H4 110(5) . . ?
C13 N4 C14 109.6(5) . . ?
C13 N4 C10 115.2(5) . . ?
C13 N4 H4 109(5) . . ?
C7 N2 H2 106.2 . . ?
C7 N2 C3 115.3(5) . . ?
C7 N2 C6 109.9(5) . . ?
C3 N2 H2 106.2 . . ?
C6 N2 H2 106.2 . . ?
C6 N2 C3 112.3(5) . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 N1 110.5(6) . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
N3 C12 H12A 110.0 . . ?
N3 C12 H12B 110.0 . . ?
N3 C12 C11 108.3(5) . . ?
H12A C12 H12B 108.4 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 C12 109.6(5) . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
N4 C10 C11 110.2(5) . . ?
N4 C10 H10 107.4 . . ?
N4 C10 C9 112.0(5) . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C9 112.4(5) . . ?
C9 C10 H10 107.4 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C5 C4 C3 110.5(5) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C10 C9 C8 110.4(5) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 C2 110.7(5) . . ?
H1C C1 H1D 108.1 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
N3 C8 C9 110.3(5) . . ?
N3 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C1 C2 C3 108.5(5) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
N2 C3 C4 111.1(5) . . ?
N2 C3 C2 112.9(5) . . ?
N2 C3 H3 107.3 . . ?
C4 C3 C2 110.6(5) . . ?
C4 C3 H3 107.3 . . ?
C2 C3 H3 107.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Br5 1.00 2.25 3.247(5) 173.6 . yes
N3 H3A Br5 0.857(14) 2.56(2) 3.393(6) 165(6) 4_456 yes
N4 H4 Br6 0.855(14) 2.40(2) 3.225(5) 163(6) . yes
N1 H1A Br6 0.853(14) 2.48(3) 3.296(6) 160(7) 3_745 yes
N1 H1B Br6 0.854(14) 2.47(2) 3.309(6) 167(7) 2_664 yes
N3 H3B Br5 0.852(14) 2.41(2) 3.254(6) 169(9) . yes

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 C5 C4 C3 56.6(7) . . . . ?
N1 C1 C2 C3 -57.9(7) . . . . ?
N3 C12 C11 C10 -59.2(7) . . . . ?
N4 C10 C9 C8 -177.9(5) . . . . ?
C5 N1 C1 C2 58.4(7) . . . . ?
C5 C4 C3 N2 175.8(5) . . . . ?
C5 C4 C3 C2 -58.1(7) . . . . ?
C12 N3 C8 C9 -60.1(7) . . . . ?
C12 C11 C10 N4 -178.2(5) . . . . ?
C12 C11 C10 C9 56.2(7) . . . . ?
C14 N4 C10 C11 175.3(5) . . . . ?
C14 N4 C10 C9 -58.9(7) . . . . ?
C11 C10 C9 C8 -53.3(7) . . . . ?
C10 C9 C8 N3 54.0(7) . . . . ?
C7 N2 C3 C4 61.4(7) . . . . ?
C7 N2 C3 C2 -63.5(6) . . . . ?
C1 N1 C5 C4 -57.1(7) . . . . ?
C1 C2 C3 N2 -176.9(5) . . . . ?
C1 C2 C3 C4 58.0(7) . . . . ?
C8 N3 C12 C11 62.3(7) . . . . ?
C6 N2 C3 C4 -171.7(5) . . . . ?
C6 N2 C3 C2 63.4(7) . . . . ?
C13 N4 C10 C11 -57.6(7) . . . . ?
C13 N4 C10 C9 68.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.951(14)
2 0.049(14)

####################################################################### 
# 
# 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_cl
_database_code_depnum_ccdc_archive 'CCDC 2428773'
loop_
_audit_author_name
_audit_author_address
lxtd
;Hubei University
China
;
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl10 Mn3, 2(C7 H18 N2)'
_chemical_formula_sum            'C14 H36 Cl10 Mn3 N4'
_chemical_formula_weight         779.79
_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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5893(4)
_cell_length_b                   8.8686(4)
_cell_length_c                   16.9149(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.355(2)
_cell_angle_gamma                90
_cell_volume                     1438.48(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.226
_cell_measurement_theta_min      2.408
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.0943
_exptl_absorpt_correction_T_min  0.0516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1027 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.5472.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16784
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.226
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      100(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 1.000
_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_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2824
_reflns_number_total             3217
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²+0.7712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C4(H4A,H4B), C2(H2A,H2B), C5(H5A,H5B), C1(H1C,H1D)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_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
Mn1 Mn 0.83246(3) 0.49066(3) 0.54753(2) 0.01313(9) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.500000 0.500000 0.01356(11) Uani 1 2 d S . P . .
Cl1 Cl 1.00134(5) 0.30422(5) 0.49560(3) 0.01356(11) Uani 1 1 d . . . . .
Cl3 Cl 0.64573(5) 0.68084(5) 0.58212(3) 0.01325(11) Uani 1 1 d . . . . .
Cl2 Cl 0.89996(5) 0.46592(6) 0.68670(3) 0.01492(12) Uani 1 1 d . . . . .
Cl5 Cl 0.36011(5) 0.71335(5) 0.43743(3) 0.01587(11) Uani 1 1 d . . . . .
Cl4 Cl 0.69481(5) 0.50613(6) 0.39933(3) 0.01811(12) Uani 1 1 d . . . . .
N1 N 0.58049(18) 0.46790(19) 0.73064(10) 0.0143(4) Uani 1 1 d . . . . .
H1A H 0.669941 0.473666 0.713240 0.017 Uiso 1 1 calc R U . . .
H1B H 0.523108 0.472759 0.687665 0.017 Uiso 1 1 calc R U . . .
N2 N 0.24400(17) 0.4254(2) 0.89746(10) 0.0151(4) Uani 1 1 d . . . . .
H2 H 0.242530 0.323770 0.923001 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3855(2) 0.4419(2) 0.85803(12) 0.0123(4) Uani 1 1 d . . . . .
H3 H 0.458039 0.437231 0.900684 0.015 Uiso 1 1 calc R U . . .
C4 C 0.4038(2) 0.5918(2) 0.81517(12) 0.0143(4) Uani 1 1 d . . . . .
H4A H 0.387658 0.676453 0.852143 0.017 Uiso 1 1 calc R U . . .
H4B H 0.335591 0.599763 0.771205 0.017 Uiso 1 1 calc R U . . .
C2 C 0.4119(2) 0.3100(2) 0.80213(12) 0.0145(4) Uani 1 1 d . . . . .
H2A H 0.398850 0.213503 0.830595 0.017 Uiso 1 1 calc R U . . .
H2B H 0.344705 0.313362 0.757498 0.017 Uiso 1 1 calc R U . . .
C5 C 0.5519(2) 0.5993(2) 0.78305(12) 0.0161(4) Uani 1 1 d . . . . .
H5A H 0.564152 0.693979 0.752907 0.019 Uiso 1 1 calc R U . . .
H5B H 0.619326 0.599649 0.827618 0.019 Uiso 1 1 calc R U . . .
C1 C 0.5598(2) 0.3198(2) 0.77107(13) 0.0170(4) Uani 1 1 d . . . . .
H1C H 0.626980 0.309810 0.815422 0.020 Uiso 1 1 calc R U . . .
H1D H 0.576735 0.236552 0.733357 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1228(2) 0.4309(3) 0.84118(14) 0.0227(5) Uani 1 1 d . . . . .
H6A H 0.113721 0.533058 0.819612 0.034 Uiso 1 1 calc R U . . .
H6B H 0.037224 0.403904 0.869194 0.034 Uiso 1 1 calc R U . . .
H6C H 0.138212 0.359462 0.797920 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2239(2) 0.5393(3) 0.96191(14) 0.0230(5) Uani 1 1 d . . . . .
H7A H 0.304332 0.536989 0.997903 0.034 Uiso 1 1 calc R U . . .
H7B H 0.139000 0.515223 0.991310 0.034 Uiso 1 1 calc R U . . .
H7C H 0.215161 0.640082 0.938649 0.034 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 Cl1 2.4791(5) . ?
Mn1 Cl1 2.5289(6) 3_766 ?
Mn1 Cl3 2.5310(5) . ?
Mn1 Cl2 2.4473(6) . ?
Mn1 Cl5 2.5989(6) 3_666 ?
Mn1 Cl4 2.8292(6) . ?
Mn2 Cl3 2.5359(5) 3_666 ?
Mn2 Cl3 2.5359(5) . ?
Mn2 Cl5 2.5460(5) 3_666 ?
Mn2 Cl5 2.5460(5) . ?
Mn2 Cl4 2.5361(5) 3_666 ?
Mn2 Cl4 2.5361(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C5 1.490(3) . ?
N1 C1 1.495(3) . ?
N2 H2 1.0000 . ?
N2 C3 1.523(2) . ?
N2 C6 1.499(3) . ?
N2 C7 1.499(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.525(3) . ?
C3 C2 1.527(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.525(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.518(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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
Cl1 Mn1 Cl1 87.897(19) . 3_766 ?
Cl1 Mn1 Cl3 172.30(2) . . ?
Cl1 Mn1 Cl3 92.025(18) 3_766 . ?
Cl1 Mn1 Cl5 168.08(2) 3_766 3_666 ?
Cl1 Mn1 Cl5 92.091(18) . 3_666 ?
Cl1 Mn1 Cl4 91.182(18) . . ?
Cl1 Mn1 Cl4 90.052(18) 3_766 . ?
Cl3 Mn1 Cl5 86.398(18) . 3_666 ?
Cl3 Mn1 Cl4 81.122(18) . . ?
Cl2 Mn1 Cl1 100.287(19) . 3_766 ?
Cl2 Mn1 Cl1 96.402(19) . . ?
Cl2 Mn1 Cl3 91.186(19) . . ?
Cl2 Mn1 Cl5 91.564(19) . 3_666 ?
Cl2 Mn1 Cl4 167.36(2) . . ?
Cl5 Mn1 Cl4 78.029(18) 3_666 . ?
Cl3 Mn2 Cl3 180.0 . 3_666 ?
Cl3 Mn2 Cl5 92.569(16) . . ?
Cl3 Mn2 Cl5 92.570(16) 3_666 3_666 ?
Cl3 Mn2 Cl5 87.431(16) . 3_666 ?
Cl3 Mn2 Cl5 87.430(16) 3_666 . ?
Cl3 Mn2 Cl4 92.951(16) . 3_666 ?
Cl3 Mn2 Cl4 87.050(16) 3_666 3_666 ?
Cl3 Mn2 Cl4 92.950(16) 3_666 . ?
Cl3 Mn2 Cl4 87.049(16) . . ?
Cl5 Mn2 Cl5 180.0 3_666 . ?
Cl4 Mn2 Cl5 95.355(16) . . ?
Cl4 Mn2 Cl5 95.356(16) 3_666 3_666 ?
Cl4 Mn2 Cl5 84.644(16) . 3_666 ?
Cl4 Mn2 Cl5 84.645(16) 3_666 . ?
Cl4 Mn2 Cl4 180.0 3_666 . ?
Mn1 Cl1 Mn1 92.104(19) . 3_766 ?
Mn1 Cl3 Mn2 80.803(16) . . ?
Mn2 Cl5 Mn1 79.326(16) . 3_666 ?
Mn2 Cl4 Mn1 75.261(15) . . ?
H1A N1 H1B 107.8 . . ?
C5 N1 H1A 109.0 . . ?
C5 N1 H1B 109.0 . . ?
C5 N1 C1 112.90(16) . . ?
C1 N1 H1A 109.0 . . ?
C1 N1 H1B 109.0 . . ?
C3 N2 H2 106.9 . . ?
C6 N2 H2 106.9 . . ?
C6 N2 C3 114.10(16) . . ?
C6 N2 C7 109.71(17) . . ?
C7 N2 H2 106.9 . . ?
C7 N2 C3 111.90(16) . . ?
N2 C3 H3 107.3 . . ?
N2 C3 C4 113.43(16) . . ?
N2 C3 C2 110.45(16) . . ?
C4 C3 H3 107.3 . . ?
C4 C3 C2 110.72(16) . . ?
C2 C3 H3 107.3 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
C3 C4 C5 108.52(16) . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C1 C2 C3 109.22(16) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
N1 C5 C4 110.67(16) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N1 C1 C2 109.65(16) . . ?
N1 C1 H1C 109.7 . . ?
N1 C1 H1D 109.7 . . ?
C2 C1 H1C 109.7 . . ?
C2 C1 H1D 109.7 . . ?
H1C C1 H1D 108.2 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl2 0.91 2.25 3.1569(18) 171.1 . yes
N1 H1B Cl4 0.91 2.56 3.4327(19) 162.1 3_666 yes
C3 H3 Cl1 1.00 2.71 3.374(2) 124.4 4_566 yes
C5 H5A Cl2 0.99 2.64 3.323(2) 126.2 2_656 yes

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
N2 C3 C4 C5 176.28(16) . . . . ?
N2 C3 C2 C1 -173.53(16) . . . . ?
C3 C4 C5 N1 56.6(2) . . . . ?
C3 C2 C1 N1 -57.5(2) . . . . ?
C4 C3 C2 C1 60.0(2) . . . . ?
C2 C3 C4 C5 -58.9(2) . . . . ?
C5 N1 C1 C2 57.4(2) . . . . ?
C1 N1 C5 C4 -57.3(2) . . . . ?
C6 N2 C3 C4 61.4(2) . . . . ?
C6 N2 C3 C2 -63.6(2) . . . . ?
C7 N2 C3 C4 -64.0(2) . . . . ?
C7 N2 C3 C2 171.09(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i
_database_code_depnum_ccdc_archive 'CCDC 2428772'
loop_
_audit_author_name
_audit_author_address
lxtc
;Hubei University
China
;
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C7 H18 N2), I4 Mn, 2(I)'
_chemical_formula_sum            'C14 H36 I6 Mn N4'
_chemical_formula_weight         1076.81
_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'
I I -0.4742 1.8119 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.9096(12)
_cell_length_b                   18.141(3)
_cell_length_c                   18.976(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3067.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.132
_cell_measurement_theta_min      2.245
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    6.476
_exptl_absorpt_correction_T_max  0.0943
_exptl_absorpt_correction_T_min  0.0449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.4761.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.353
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      173(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 0.999
_diffrn_measured_fraction_theta_max 0.991
_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_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                6181
_reflns_number_total             6861
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 
;
 Flack x determined using 2451 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6861
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0636
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 N4(H4), N2(H2), C3(H3), C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C12(H12A,H12B), N1(H1A,H1B), C11(H11A,H11B), C5(H5A,H5B), C4(H4A,
 H4B), C9(H9A,H9B), C1(H1C,H1D), C2(H2A,H2B), C8(H8A,H8B)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_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
I4 I 0.86792(6) 0.40840(3) 0.41527(3) 0.01792(12) Uani 1 1 d . . . . .
I6 I 0.48547(5) 0.76645(3) 0.40989(3) 0.01747(12) Uani 1 1 d . . . . .
I3 I 1.15682(6) 0.47397(3) 0.24686(3) 0.01992(13) Uani 1 1 d . . . . .
I5 I 0.66081(6) 0.48107(3) 0.21023(3) 0.02072(13) Uani 1 1 d . . . . .
I2 I 0.88009(6) 0.64518(3) 0.34946(3) 0.02023(13) Uani 1 1 d . . . . .
I7 I 0.33642(6) 0.33733(3) 0.53206(3) 0.01992(13) Uani 1 1 d . . . . .
Mn1 Mn 0.88548(13) 0.50284(7) 0.30340(7) 0.0151(3) Uani 1 1 d . . . . .
N4 N 0.2527(7) 0.5216(4) 0.5116(4) 0.0160(15) Uani 1 1 d . . . . .
H4 H 0.269887 0.468800 0.498764 0.019 Uiso 1 1 calc R U . . .
N2 N 0.5580(7) 0.2221(4) 0.2664(4) 0.0186(16) Uani 1 1 d . . . . .
H2 H 0.540576 0.239560 0.217118 0.022 Uiso 1 1 calc R U . . .
N3 N 0.6588(7) 0.6450(4) 0.5365(4) 0.0188(16) Uani 1 1 d . . . . .
H3A H 0.633223 0.671668 0.497739 0.023 Uiso 1 1 calc R U . . .
H3B H 0.748692 0.662007 0.552441 0.023 Uiso 1 1 calc R U . . .
C12 C 0.6744(9) 0.5654(5) 0.5164(5) 0.021(2) Uani 1 1 d . . . . .
H12A H 0.700020 0.535499 0.558377 0.025 Uiso 1 1 calc R U . . .
H12B H 0.755481 0.559458 0.481166 0.025 Uiso 1 1 calc R U . . .
N1 N 0.1594(8) 0.2426(4) 0.3934(4) 0.0197(16) Uani 1 1 d . . . . .
H1A H 0.063988 0.234041 0.408340 0.024 Uiso 1 1 calc R U . . .
H1B H 0.199788 0.277951 0.421688 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5261(8) 0.5400(5) 0.4857(4) 0.0159(18) Uani 1 1 d . . . . .
H11A H 0.533234 0.487479 0.471949 0.019 Uiso 1 1 calc R U . . .
H11B H 0.502438 0.569167 0.443042 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6540(10) 0.2796(6) 0.3012(5) 0.030(2) Uani 1 1 d . . . . .
H7A H 0.600953 0.326889 0.301190 0.045 Uiso 1 1 calc R U . . .
H7B H 0.748589 0.284595 0.275260 0.045 Uiso 1 1 calc R U . . .
H7C H 0.675208 0.264763 0.349862 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1313(8) 0.5216(5) 0.5658(5) 0.0210(19) Uani 1 1 d . . . . .
H14A H 0.097548 0.572271 0.574131 0.031 Uiso 1 1 calc R U . . .
H14B H 0.169947 0.500702 0.609843 0.031 Uiso 1 1 calc R U . . .
H14C H 0.046733 0.491823 0.549070 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1550(10) 0.2704(5) 0.3200(4) 0.0223(19) Uani 1 1 d . . . . .
H5A H 0.097956 0.317187 0.318445 0.027 Uiso 1 1 calc R U . . .
H5B H 0.102709 0.234158 0.289685 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3121(9) 0.2830(5) 0.2924(5) 0.023(2) Uani 1 1 d . . . . .
H4A H 0.361062 0.322975 0.319488 0.028 Uiso 1 1 calc R U . . .
H4B H 0.307642 0.298266 0.242298 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4035(8) 0.2120(5) 0.2992(5) 0.0174(18) Uani 1 1 d . . . . .
H3 H 0.350394 0.173285 0.271212 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6419(9) 0.1510(5) 0.2604(5) 0.026(2) Uani 1 1 d . . . . .
H6A H 0.732414 0.158472 0.231955 0.038 Uiso 1 1 calc R U . . .
H6B H 0.577797 0.113983 0.237720 0.038 Uiso 1 1 calc R U . . .
H6C H 0.670299 0.133791 0.307485 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1989(10) 0.5585(6) 0.4465(5) 0.032(3) Uani 1 1 d . U . . .
H13A H 0.105313 0.535245 0.430818 0.048 Uiso 1 1 calc R U . . .
H13B H 0.274970 0.553689 0.409462 0.048 Uiso 1 1 calc R U . . .
H13C H 0.180818 0.610774 0.456149 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3895(8) 0.6293(5) 0.5654(4) 0.0168(18) Uani 1 1 d . . . . .
H9A H 0.313963 0.633196 0.603446 0.020 Uiso 1 1 calc R U . . .
H9B H 0.356767 0.661045 0.525811 0.020 Uiso 1 1 calc R U . . .
C1 C 0.2489(9) 0.1735(5) 0.4007(5) 0.022(2) Uani 1 1 d . U . . .
H1C H 0.201431 0.133772 0.372703 0.026 Uiso 1 1 calc R U . . .
H1D H 0.250060 0.157939 0.450672 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4086(9) 0.1855(5) 0.3753(4) 0.020(2) Uani 1 1 d . . . . .
H2A H 0.465886 0.138851 0.378403 0.024 Uiso 1 1 calc R U . . .
H2B H 0.459098 0.222721 0.405221 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5421(8) 0.6556(5) 0.5925(5) 0.0181(19) Uani 1 1 d . . . . .
H8A H 0.536158 0.708431 0.605464 0.022 Uiso 1 1 calc R U . . .
H8B H 0.570112 0.627359 0.635184 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4005(8) 0.5499(5) 0.5407(5) 0.0162(19) Uani 1 1 d . . . . .
H10 H 0.426794 0.518926 0.582499 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I4 Mn1 2.7326(14) . ?
I3 Mn1 2.6964(13) . ?
I5 Mn1 2.6997(14) . ?
I2 Mn1 2.7265(15) . ?
N4 H4 1.0000 . ?
N4 C14 1.493(10) . ?
N4 C13 1.484(11) . ?
N4 C10 1.518(9) . ?
N2 H2 1.0000 . ?
N2 C7 1.502(11) . ?
N2 C3 1.522(10) . ?
N2 C6 1.495(10) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C12 1.500(11) . ?
N3 C8 1.500(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.516(11) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C5 1.481(11) . ?
N1 C1 1.492(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.540(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.513(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.529(12) . ?
C3 H3 1.0000 . ?
C3 C2 1.523(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.530(10) . ?
C9 C10 1.519(12) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.518(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10 1.0000 . ?

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
I3 Mn1 I4 103.81(4) . . ?
I3 Mn1 I5 112.07(5) . . ?
I3 Mn1 I2 109.11(5) . . ?
I5 Mn1 I4 112.00(5) . . ?
I5 Mn1 I2 109.60(5) . . ?
I2 Mn1 I4 110.10(5) . . ?
C14 N4 H4 106.2 . . ?
C14 N4 C10 112.2(6) . . ?
C13 N4 H4 106.2 . . ?
C13 N4 C14 109.9(7) . . ?
C13 N4 C10 115.5(7) . . ?
C10 N4 H4 106.2 . . ?
C7 N2 H2 106.2 . . ?
C7 N2 C3 114.8(7) . . ?
C3 N2 H2 106.2 . . ?
C6 N2 H2 106.2 . . ?
C6 N2 C7 110.4(7) . . ?
C6 N2 C3 112.3(7) . . ?
H3A N3 H3B 108.0 . . ?
C12 N3 H3A 109.3 . . ?
C12 N3 H3B 109.3 . . ?
C12 N3 C8 111.7(7) . . ?
C8 N3 H3A 109.3 . . ?
C8 N3 H3B 109.3 . . ?
N3 C12 H12A 110.1 . . ?
N3 C12 H12B 110.1 . . ?
N3 C12 C11 108.0(7) . . ?
H12A C12 H12B 108.4 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H1A N1 H1B 107.8 . . ?
C5 N1 H1A 109.0 . . ?
C5 N1 H1B 109.0 . . ?
C5 N1 C1 112.8(7) . . ?
C1 N1 H1A 109.0 . . ?
C1 N1 H1B 109.0 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C12 C11 C10 109.8(7) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C4 110.7(7) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C5 C4 C3 109.6(7) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
N2 C3 C4 110.3(7) . . ?
N2 C3 H3 107.2 . . ?
N2 C3 C2 113.5(7) . . ?
C4 C3 H3 107.2 . . ?
C2 C3 C4 111.3(7) . . ?
C2 C3 H3 107.2 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H9A C9 H9B 108.2 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C10 C9 C8 110.0(7) . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 C2 110.5(7) . . ?
H1C C1 H1D 108.1 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C1 C2 C3 108.5(7) . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N3 C8 C9 109.7(7) . . ?
N3 C8 H8A 109.7 . . ?
N3 C8 H8B 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N4 C10 C11 110.2(6) . . ?
N4 C10 C9 112.1(6) . . ?
N4 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C9 C10 C11 111.5(7) . . ?
C9 C10 H10 107.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 I7 1.00 2.54 3.447(8) 151.1 . yes
N2 H2 I6 1.00 2.47 3.463(7) 171.9 3_645 yes
N3 H3B I6 0.91 2.58 3.477(7) 169.5 4_566 yes

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
N2 C3 C2 C1 -176.9(7) . . . . ?
N3 C12 C11 C10 -59.4(9) . . . . ?
C12 N3 C8 C9 -60.7(9) . . . . ?
C12 C11 C10 N4 -177.6(7) . . . . ?
C12 C11 C10 C9 57.2(9) . . . . ?
N1 C5 C4 C3 55.5(10) . . . . ?
N1 C1 C2 C3 -57.2(10) . . . . ?
C7 N2 C3 C4 62.8(9) . . . . ?
C7 N2 C3 C2 -62.8(10) . . . . ?
C14 N4 C10 C11 173.2(7) . . . . ?
C14 N4 C10 C9 -62.0(9) . . . . ?
C5 N1 C1 C2 58.0(10) . . . . ?
C5 C4 C3 N2 175.6(7) . . . . ?
C5 C4 C3 C2 -57.6(10) . . . . ?
C4 C3 C2 C1 58.1(10) . . . . ?
C6 N2 C3 C4 -170.0(8) . . . . ?
C6 N2 C3 C2 64.4(10) . . . . ?
C13 N4 C10 C11 -59.8(10) . . . . ?
C13 N4 C10 C9 65.0(10) . . . . ?
C1 N1 C5 C4 -56.9(10) . . . . ?
C8 N3 C12 C11 62.6(9) . . . . ?
C8 C9 C10 N4 -178.7(7) . . . . ?
C8 C9 C10 C11 -54.6(9) . . . . ?
C10 C9 C8 N3 55.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
