# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2370180'
loop_
_audit_author_name
_audit_author_address
'Wenli Yang'
;NanChang University
China
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-08-23 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TMIm-MnCl4
_chemical_formula_moiety         'C7 H18 N2, Cl4 Mn'
_chemical_formula_sum            'C7 H18 Cl4 Mn N2'
_chemical_formula_weight         326.97
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.1678(6)
_cell_length_b                   9.3158(5)
_cell_length_c                   13.5838(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.710(4)
_cell_angle_gamma                90
_cell_volume                     1412.59(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14820
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4410
_cell_measurement_theta_min      3.2020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18220
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.789
_diffrn_reflns_theta_min         2.652
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2999
_reflns_number_total             4121
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.044
_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)+(0.0652P)²+1.3993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1448
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C6(H6a,H6b), C7(H7a,H7b)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C5(H5a,H5b,H5c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.0422(4) 0.8034(5) 0.9057(4) 0.0652(12) Uani 1 1 d . . . . .
H1A H 0.031092 0.750214 0.965308 0.098 Uiso 1 1 calc GR . . . .
H1B H -0.030643 0.801710 0.866336 0.098 Uiso 1 1 calc GR . . . .
H1C H 0.062660 0.900870 0.921687 0.098 Uiso 1 1 calc GR . . . .
C2 C 0.4385(4) 0.6414(5) 0.8344(3) 0.0636(12) Uani 1 1 d . . . . .
H2A H 0.476467 0.634218 0.898602 0.095 Uiso 1 1 calc GR . . . .
H2B H 0.498328 0.655967 0.786118 0.095 Uiso 1 1 calc GR . . . .
H2C H 0.395343 0.554526 0.819880 0.095 Uiso 1 1 calc GR . . . .
C3 C 0.4212(4) 0.9018(4) 0.8545(3) 0.0523(10) Uani 1 1 d . . . . .
H3A H 0.368474 0.982380 0.845487 0.078 Uiso 1 1 calc GR . . . .
H3B H 0.486814 0.910252 0.810778 0.078 Uiso 1 1 calc GR . . . .
H3C H 0.451563 0.899905 0.921400 0.078 Uiso 1 1 calc GR . . . .
C4 C 0.2570(3) 0.7476(4) 0.9066(2) 0.0368(7) Uani 1 1 d . . . . .
H4A H 0.270735 0.661540 0.945531 0.044 Uiso 1 1 calc R . . . .
H4B H 0.255929 0.829544 0.950695 0.044 Uiso 1 1 calc R . . . .
C5 C 0.1080(3) 0.5839(4) 0.8257(3) 0.0456(8) Uani 1 1 d . . . . .
H5A H 0.170782 0.540267 0.789334 0.068 Uiso 1 1 calc GR . . . .
H5B H 0.034758 0.582098 0.786953 0.068 Uiso 1 1 calc GR . . . .
H5C H 0.097500 0.531820 0.885814 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.2897(3) 0.7767(4) 0.7325(2) 0.0372(7) Uani 1 1 d . . . . .
H6A H 0.327357 0.848027 0.691671 0.045 Uiso 1 1 calc R . . . .
H6B H 0.289267 0.685128 0.698534 0.045 Uiso 1 1 calc R . . . .
C7 C 0.1650(3) 0.8214(4) 0.7571(2) 0.0382(7) Uani 1 1 d . . . . .
H7A H 0.108238 0.796651 0.704365 0.046 Uiso 1 1 calc R . . . .
H7B H 0.160867 0.923792 0.769357 0.046 Uiso 1 1 calc R . . . .
N2 N 0.1410(2) 0.7368(3) 0.8493(2) 0.0341(6) Uani 1 1 d . . . . .
N1 N 0.3537(2) 0.7652(3) 0.83248(18) 0.0294(5) Uani 1 1 d . . . . .
Mn1 Mn 0.26395(4) 0.24499(5) 0.98134(3) 0.02943(14) Uani 1 1 d . . . . .
Cl3 Cl 0.26173(9) 0.04097(10) 1.08466(6) 0.0456(2) Uani 1 1 d . . . . .
Cl4 Cl 0.21486(9) 0.45541(9) 1.06812(6) 0.0477(2) Uani 1 1 d . . . . .
Cl1 Cl 0.45291(9) 0.27346(11) 0.90983(7) 0.0514(3) Uani 1 1 d . . . . .
Cl2 Cl 0.11891(9) 0.20008(11) 0.85541(7) 0.0544(3) Uani 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N2 1.497(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 N1 1.492(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 N1 1.505(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N2 1.495(4) . ?
C4 N1 1.508(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 N2 1.503(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.500(5) . ?
C6 N1 1.519(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.511(4) . ?
Mn1 Cl3 2.3632(9) . ?
Mn1 Cl4 2.3604(9) . ?
Mn1 Cl1 2.3642(10) . ?
Mn1 Cl2 2.3578(10) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H4A C4 H4B 108.6 . . ?
N2 C4 H4A 110.4 . . ?
N2 C4 H4B 110.4 . . ?
N2 C4 N1 106.6(2) . . ?
N1 C4 H4A 110.4 . . ?
N1 C4 H4B 110.4 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H6A C6 H6B 109.0 . . ?
C7 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
C7 C6 N1 103.6(2) . . ?
N1 C6 H6A 111.0 . . ?
N1 C6 H6B 111.0 . . ?
C6 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
C6 C7 N2 103.2(2) . . ?
H7A C7 H7B 109.1 . . ?
N2 C7 H7A 111.1 . . ?
N2 C7 H7B 111.1 . . ?
C1 N2 C5 108.8(3) . . ?
C1 N2 C7 111.1(3) . . ?
C4 N2 C1 110.2(3) . . ?
C4 N2 C5 112.2(3) . . ?
C4 N2 C7 103.0(2) . . ?
C5 N2 C7 111.5(3) . . ?
C2 N1 C3 109.6(3) . . ?
C2 N1 C4 111.8(3) . . ?
C2 N1 C6 110.6(3) . . ?
C3 N1 C4 108.9(2) . . ?
C3 N1 C6 109.8(3) . . ?
C4 N1 C6 106.1(2) . . ?
Cl3 Mn1 Cl1 111.07(4) . . ?
Cl4 Mn1 Cl3 111.38(4) . . ?
Cl4 Mn1 Cl1 109.60(4) . . ?
Cl2 Mn1 Cl3 105.61(4) . . ?
Cl2 Mn1 Cl4 110.18(4) . . ?
Cl2 Mn1 Cl1 108.91(4) . . ?

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
C6 C7 N2 C1 159.4(3) . . . . ?
C6 C7 N2 C4 41.4(3) . . . . ?
C6 C7 N2 C5 -79.1(3) . . . . ?
C7 C6 N1 C2 142.4(3) . . . . ?
C7 C6 N1 C3 -96.6(3) . . . . ?
C7 C6 N1 C4 20.9(3) . . . . ?
N2 C4 N1 C2 -116.0(3) . . . . ?
N2 C4 N1 C3 122.7(3) . . . . ?
N2 C4 N1 C6 4.6(3) . . . . ?
N1 C4 N2 C1 -146.8(3) . . . . ?
N1 C4 N2 C5 91.8(3) . . . . ?
N1 C4 N2 C7 -28.2(3) . . . . ?
N1 C6 C7 N2 -38.4(3) . . . . ?

_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_ljc_191207_1_453k
_database_code_depnum_ccdc_archive 'CCDC 2370182'
loop_
_audit_author_name
_audit_author_address
'Wenli Yang'
;NanChang University
China
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-08-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Mn, C7 H18 N2'
_chemical_formula_sum            'C7 H18 Cl4 Mn N2'
_chemical_formula_weight         326.97
_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           59
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z'
'x, -y-1/2, z'

_cell_length_a                   9.4512(9)
_cell_length_b                   11.3124(12)
_cell_length_c                   6.8298(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     730.21(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2243
_cell_measurement_temperature    452.98(17)
_cell_measurement_theta_max      27.6370
_cell_measurement_theta_min      2.7890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5714
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.581
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      452.98(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  41.00   0.50    0.49    --    7.48  84.00  -4.00  118
  2  ω    -21.00  65.00   0.50    0.49    --   -7.71  40.00-145.00  172
  3  ω    -18.00  41.00   0.50    0.49    --    7.48 -99.00 120.00  118
  4  ω    -23.00   2.00   0.50    0.49    --   -7.71  57.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0250394000
_diffrn_orient_matrix_UB_12      -0.0424422000
_diffrn_orient_matrix_UB_13      0.0616307000
_diffrn_orient_matrix_UB_21      0.0179888000
_diffrn_orient_matrix_UB_22      0.0825116000
_diffrn_orient_matrix_UB_23      0.0401134000
_diffrn_orient_matrix_UB_31      -0.0545585000
_diffrn_orient_matrix_UB_32      0.0467348000
_diffrn_orient_matrix_UB_33      -0.0150567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                741
_reflns_number_total             1147
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1147
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.106
_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)+(0.1498P)²+0.0151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C2 = N1-C4
 1.48 with sigma of 0.01
 C3A-C3A_$1 = C3-C3_$1 = C3A_$2-C3A_$3
 1.54 with sigma of 0.01
 C3A_$1-C3A_$3
 1.5 with sigma of 0.1
 C3A_$2-C3A = C3A_$3-C3A_$1
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Mn1 \\sim Cl1 \\sim Cl2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Mn1 \\sim Cl1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C4A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
 Sof(Cl2A)=Sof(Cl1A)=0.5*(1-FVAR(3))
 Sof(Cl2)=Sof(Cl1)=0.5*FVAR(3)
 Fixed Sof: H2A(0.25) H2B(0.25) C3(0.16667) H3A(0.16667) H3B(0.16667)
 C3A(0.33333) H3AA(0.33333) H3AB(0.33333)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C3A(H3AA,H3AB)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.750000 0.750000 1.03897(15) 0.0653(5) Uani 1 4 d S TU P . .
Cl2 Cl 0.5404(15) 0.750000 0.860(3) 0.096(3) Uani 0.62(5) 2 d S TU P A 1
Cl1 Cl 0.750000 0.5662(16) 1.216(3) 0.118(4) Uani 0.62(5) 2 d S TU P A 2
N1 N 0.250000 0.6442(3) 0.3154(6) 0.0642(9) Uani 1 2 d DS T P . .
C2 C 0.250000 0.750000 0.1851(9) 0.0697(16) Uani 1 4 d DS T P B .
H2A H 0.333346 0.750000 0.102177 0.084 Uiso 0.5 2 calc RS T P . .
H2B H 0.166654 0.750000 0.102177 0.084 Uiso 0.5 2 calc RS T P . .
C3 C 0.250000 0.6836(4) 0.5221(19) 0.062(3) Uani 0.3333 2 d DS TU P B 1
H3A H 0.333292 0.653935 0.589011 0.074 Uiso 0.1667 1 calc R . . B 1
H3B H 0.166708 0.653935 0.589011 0.074 Uiso 0.1667 1 calc R . . B 1
C4 C 0.1095(12) 0.5828(14) 0.325(3) 0.119(5) Uani 0.55(3) 1 d D U . B 1
H4A H 0.068940 0.593828 0.452575 0.178 Uiso 0.55(3) 1 calc GR . . B 1
H4B H 0.122277 0.499922 0.300766 0.178 Uiso 0.55(3) 1 calc GR . . B 1
H4C H 0.047355 0.615452 0.227829 0.178 Uiso 0.55(3) 1 calc GR . . B 1
C3A C 0.3393(4) 0.6822(3) 0.488(2) 0.099(4) Uani 0.3333 1 d D U . B 2
H3AA H 0.435015 0.652318 0.474917 0.119 Uiso 0.3333 1 calc R . . B 2
H3AB H 0.299434 0.652318 0.609179 0.119 Uiso 0.3333 1 calc R . . B 2
C4A C 0.153(2) 0.5534(14) 0.223(4) 0.124(6) Uani 0.45(3) 1 d . U . B 2
H4AA H 0.123594 0.497761 0.320934 0.187 Uiso 0.45(3) 1 calc GR . . B 2
H4AB H 0.203249 0.512567 0.121098 0.187 Uiso 0.45(3) 1 calc GR . . B 2
H4AC H 0.072048 0.592276 0.168977 0.187 Uiso 0.45(3) 1 calc GR . . B 2
Cl2A Cl 0.549(2) 0.750000 0.826(5) 0.085(3) Uani 0.38(5) 2 d S T P A 2
Cl1A Cl 0.766(4) 0.607(3) 1.272(2) 0.141(7) Uani 0.19(3) 1 d . . . A 3


_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 Cl2 2.329(15) 2_665 ?
Mn1 Cl2 2.329(15) . ?
Mn1 Cl1 2.405(8) 2_665 ?
Mn1 Cl1 2.405(8) . ?
Mn1 Cl2A 2.39(2) . ?
Mn1 Cl2A 2.39(2) 2_665 ?
Mn1 Cl1A 2.271(18) 7_755 ?
Mn1 Cl1A 2.271(18) 2_665 ?
Mn1 Cl1A 2.271(18) . ?
Mn1 Cl1A 2.271(18) 8_575 ?
N1 C2 1.491(5) . ?
N1 C3 1.480(13) . ?
N1 C4 1.500(7) . ?
N1 C4 1.500(7) 7_655 ?
N1 C3A 1.513(12) 7_655 ?
N1 C3A 1.513(12) . ?
N1 C4A 1.511(14) . ?
N1 C4A 1.511(14) 7_655 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C3 1.503(10) 8_575 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3A C3A 1.533(7) 8_575 ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
Cl1A Cl1A 0.31(8) 7_755 ?

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 Cl2 116.6(9) 2_665 . ?
Cl2 Mn1 Cl1 105.3(4) 2_665 2_665 ?
Cl2 Mn1 Cl1 105.3(4) . 2_665 ?
Cl2 Mn1 Cl2A 5.8(11) 2_665 2_665 ?
Cl2 Mn1 Cl2A 110.8(7) . 2_665 ?
Cl2A Mn1 Cl1 107.8(6) . . ?
Cl2A Mn1 Cl1 107.8(6) 2_665 . ?
Cl1A Mn1 Cl1A 91.2(15) 2_665 . ?
Cl1A Mn1 Cl1A 90.7(16) 8_575 . ?
Cl1A Mn1 Cl1A 8(2) 7_755 . ?
C2 N1 C4 113.4(5) . . ?
C2 N1 C4 113.4(5) . 7_655 ?
C2 N1 C3A 103.7(4) . 7_655 ?
C2 N1 C3A 103.7(4) . . ?
C2 N1 C4A 107.3(8) . . ?
C2 N1 C4A 107.3(8) . 7_655 ?
C3 N1 C2 109.1(4) . . ?
C3 N1 C4 95.6(8) . 7_655 ?
C3 N1 C4 95.6(8) . . ?
C3 N1 C3A 34.0(3) . 7_655 ?
C3 N1 C4A 127.0(11) . 7_655 ?
C4 N1 C4 124.6(13) . 7_655 ?
C4 N1 C3A 66.6(9) . 7_655 ?
C4 N1 C3A 126.3(8) 7_655 7_655 ?
C4 N1 C4A 103.8(15) . 7_655 ?
C4 N1 C4A 33.8(6) 7_655 7_655 ?
C4A N1 C3A 100.4(11) 7_655 . ?
C4A N1 C3A 148.8(9) . . ?
N1 C2 N1 106.7(5) 2_565 . ?
N1 C2 H2A 110.4 . . ?
N1 C2 H2A 110.4 2_565 . ?
N1 C2 H2B 110.4 2_565 . ?
N1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
N1 C3 C3 107.5(3) . 8_575 ?
N1 C3 H3A 110.2 . . ?
N1 C3 H3B 110.2 . . ?
C3 C3 H3A 110.2 8_575 . ?
C3 C3 H3B 110.2 8_575 . ?
H3A C3 H3B 108.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C3A H3B 123.0(6) . 7_655 ?
N1 C3A C3A 106.5(2) . 8_575 ?
N1 C3A H3AA 110.4 . . ?
N1 C3A H3AB 110.4 . . ?
C3A C3A H3AA 110.4 8_575 . ?
C3A C3A H3AB 110.4 8_575 . ?
H3AA C3A H3AB 108.6 . . ?
N1 C4A H4AA 109.5 . . ?
N1 C4A H4AB 109.5 . . ?
N1 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Cl1A Cl1A Mn1 86.1(10) 7_755 . ?

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
C2 N1 C3 C3 0.000(2) . . . 8_575 ?
C2 N1 C3A C3A 20.9(2) . . . 8_575 ?
C3 N1 C2 N1 0.000(2) . . . 2_565 ?
C4 N1 C2 N1 -105.2(10) 7_655 . . 2_565 ?
C4 N1 C2 N1 105.2(10) . . . 2_565 ?
C4 N1 C3 C3 -117.2(6) . . . 8_575 ?
C4 N1 C3 C3 117.2(6) 7_655 . . 8_575 ?
C3A N1 C2 N1 -35.1(3) . . . 2_565 ?
C3A N1 C2 N1 35.1(3) 7_655 . . 2_565 ?
C3A N1 C3A C3A -78.5(3) 7_655 . . 8_575 ?
C4A N1 C2 N1 140.8(10) . . . 2_565 ?
C4A N1 C2 N1 -140.8(10) 7_655 . . 2_565 ?
C4A N1 C3A C3A 131.8(7) 7_655 . . 8_575 ?
C4A N1 C3A C3A -151.3(18) . . . 8_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.007
_oxdiff_exptl_absorpt_empirical_full_min 0.599
