# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SbMnTRILT
_database_code_depnum_ccdc_archive 'CCDC 2105557'
loop_
_audit_author_name
_audit_author_address
'Rajesh G Gonnade'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_SbMnTRILT           
;
PROBLEM: Short Inter D...A Contact O1 ..O3 . 2.42 Ang.
RESPONSE: The water molecules are located in the open channel 
and are highly disordered
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'Mn0.73 Sb0.27 Cl6, Mn Cl5, Cl2, 2(C6 H22 N4), 6(O)'
_chemical_formula_sum            'C12 H44 Cl13 Mn1.73 N8 O6 Sb0.27'
_chemical_formula_weight         985.32

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'
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'
Sb Sb -0.5866 1.5461 '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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   9.5939(5)
_cell_length_b                   9.5939(5)
_cell_length_c                   72.574(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5785.0(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9675
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      47.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             2988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.695
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   'SADABS (bRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            28391
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_limit_l_max       89
_diffrn_reflns_theta_min         2.515
_diffrn_reflns_theta_max         25.987
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             1260
_reflns_number_gt                1236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+16.1768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1260
_refine_ls_number_parameters     89
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.333333 0.666667 0.666667 0.0138(2) Uani 0.730(4) 6 d S T P A 1
Sb1 Sb 0.333333 0.666667 0.666667 0.0138(2) Uani 0.270(4) 6 d S T P A 2
Cl1 Cl 0.53608(5) 0.89935(5) 0.68737(2) 0.01940(14) Uani 1 1 d . . . . .
Mn2 Mn 1.000000 1.000000 0.750000 0.01193(17) Uani 1 6 d S T P . .
Cl2 Cl 1.000000 1.000000 0.71365(2) 0.01865(19) Uani 1 3 d S T P . .
Cl3 Cl 0.75159(6) 1.000000 0.750000 0.01631(16) Uani 1 2 d S T P . .
Cl4 Cl 0.666667 0.333333 0.76098(2) 0.01311(17) Uani 1 3 d S T P . .
N1 N 0.666667 0.333333 0.71864(3) 0.0112(5) Uani 1 3 d S T P . .
H1 H 0.666669 0.333345 0.732420 0.013 Uiso 1 3 calc R U P . .
N2 N 0.63236(19) 0.70817(18) 0.71582(2) 0.0152(3) Uani 1 1 d . . . . .
H2AA H 0.726(3) 0.781(3) 0.7138(3) 0.023(6) Uiso 1 1 d . . . . .
H2BB H 0.583(3) 0.684(3) 0.7051(3) 0.024(6) Uiso 1 1 d . . . . .
H2CC H 0.586(3) 0.744(3) 0.7232(3) 0.022(5) Uiso 1 1 d . . . . .
C1 C 0.6249(2) 0.5649(2) 0.72461(2) 0.0138(3) Uani 1 1 d . . . . .
H1A H 0.511222 0.481764 0.726785 0.017 Uiso 1 1 calc R U . . .
H1B H 0.680811 0.595319 0.736651 0.017 Uiso 1 1 calc R U . . .
C2 C 0.70480(19) 0.49799(19) 0.71205(2) 0.0129(3) Uani 1 1 d . . . . .
H2A H 0.665422 0.490485 0.699274 0.015 Uiso 1 1 calc R U . . .
H2B H 0.822781 0.571400 0.712065 0.015 Uiso 1 1 calc R U . . .
O1 O 0.666667 0.333333 0.66584(10) 0.0945(19) Uani 0.75 3 d S TU P . .
O2 O 0.6507(14) 0.2141(13) 0.66376(16) 0.083(3) Uani 0.25 1 d . U P . .
O3 O 0.9271(5) 0.1977(5) 0.67671(5) 0.0549(10) Uani 0.5 1 d . U P . .


_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 2.5848(5) 26_456 ?
Mn1 Cl1 2.5849(5) 25_566 ?
Mn1 Cl1 2.5849(4) 27_556 ?
Mn1 Cl1 2.5850(4) 3_565 ?
Mn1 Cl1 2.5850(4) 2_665 ?
Mn1 Cl1 2.5851(5) . ?
Sb1 Cl1 2.5848(5) 26_456 ?
Sb1 Cl1 2.5849(5) 25_566 ?
Sb1 Cl1 2.5849(4) 27_556 ?
Sb1 Cl1 2.5850(4) 3_565 ?
Sb1 Cl1 2.5850(4) 2_665 ?
Sb1 Cl1 2.5851(5) . ?
Mn2 Cl3 2.3832(6) . ?
Mn2 Cl3 2.3833(6) 3_675 ?
Mn2 Cl3 2.3833(6) 2_765 ?
Mn2 Cl2 2.6378(8) 4_676 ?
Mn2 Cl2 2.6380(7) . ?
N1 C2 1.5100(17) 3_665 ?
N1 C2 1.5100(18) 2_655 ?
N1 C2 1.5101(17) . ?
N1 H1 1.0000 . ?
N2 C1 1.484(2) . ?
N2 H2AA 0.83(3) . ?
N2 H2BB 0.88(3) . ?
N2 H2CC 0.87(3) . ?
C1 C2 1.525(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 O2 1.086(12) 3_665 ?
O1 O2 1.086(13) 2_655 ?
O1 O2 1.086(12) . ?
O2 O3 1.484(13) 25_656 ?

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 89.616(15) 26_456 25_566 ?
Cl1 Mn1 Cl1 89.615(15) 26_456 27_556 ?
Cl1 Mn1 Cl1 89.615(15) 25_566 27_556 ?
Cl1 Mn1 Cl1 90.388(14) 26_456 3_565 ?
Cl1 Mn1 Cl1 90.388(14) 25_566 3_565 ?
Cl1 Mn1 Cl1 179.996(18) 27_556 3_565 ?
Cl1 Mn1 Cl1 180.0 26_456 2_665 ?
Cl1 Mn1 Cl1 90.386(14) 25_566 2_665 ?
Cl1 Mn1 Cl1 90.386(14) 27_556 2_665 ?
Cl1 Mn1 Cl1 89.611(14) 3_565 2_665 ?
Cl1 Mn1 Cl1 90.388(14) 26_456 . ?
Cl1 Mn1 Cl1 180.0 25_566 . ?
Cl1 Mn1 Cl1 90.388(14) 27_556 . ?
Cl1 Mn1 Cl1 89.609(14) 3_565 . ?
Cl1 Mn1 Cl1 89.610(14) 2_665 . ?
Cl1 Sb1 Cl1 89.616(15) 26_456 25_566 ?
Cl1 Sb1 Cl1 89.615(15) 26_456 27_556 ?
Cl1 Sb1 Cl1 89.615(15) 25_566 27_556 ?
Cl1 Sb1 Cl1 90.388(14) 26_456 3_565 ?
Cl1 Sb1 Cl1 90.388(14) 25_566 3_565 ?
Cl1 Sb1 Cl1 179.996(18) 27_556 3_565 ?
Cl1 Sb1 Cl1 180.0 26_456 2_665 ?
Cl1 Sb1 Cl1 90.386(14) 25_566 2_665 ?
Cl1 Sb1 Cl1 90.386(14) 27_556 2_665 ?
Cl1 Sb1 Cl1 89.611(14) 3_565 2_665 ?
Cl1 Sb1 Cl1 90.388(14) 26_456 . ?
Cl1 Sb1 Cl1 180.0 25_566 . ?
Cl1 Sb1 Cl1 90.388(14) 27_556 . ?
Cl1 Sb1 Cl1 89.609(14) 3_565 . ?
Cl1 Sb1 Cl1 89.610(14) 2_665 . ?
Cl3 Mn2 Cl3 120.0 . 3_675 ?
Cl3 Mn2 Cl3 120.000(1) . 2_765 ?
Cl3 Mn2 Cl3 120.000(1) 3_675 2_765 ?
Cl3 Mn2 Cl2 90.0 . 4_676 ?
Cl3 Mn2 Cl2 90.0 3_675 4_676 ?
Cl3 Mn2 Cl2 90.0 2_765 4_676 ?
Cl3 Mn2 Cl2 90.0 . . ?
Cl3 Mn2 Cl2 90.0 3_675 . ?
Cl3 Mn2 Cl2 90.0 2_765 . ?
Cl2 Mn2 Cl2 180.0 4_676 . ?
C2 N1 C2 110.46(10) 3_665 2_655 ?
C2 N1 C2 110.45(10) 3_665 . ?
C2 N1 C2 110.45(10) 2_655 . ?
C2 N1 H1 108.5 3_665 . ?
C2 N1 H1 108.5 2_655 . ?
C2 N1 H1 108.5 . . ?
C1 N2 H2AA 112.7(17) . . ?
C1 N2 H2BB 111.5(15) . . ?
H2AA N2 H2BB 107(2) . . ?
C1 N2 H2CC 107.6(15) . . ?
H2AA N2 H2CC 109(2) . . ?
H2BB N2 H2CC 109(2) . . ?
N2 C1 C2 109.33(13) . . ?
N2 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N2 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 109.96(13) . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O2 O1 O2 118.1(4) 3_665 2_655 ?
O2 O1 O2 118.1(4) 3_665 . ?
O2 O1 O2 118.1(4) 2_655 . ?
O1 O2 O3 140.2(10) . 25_656 ?

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 C2 C1 -156.36(14) 3_665 . . . ?
C2 N1 C2 C1 81.1(2) 2_655 . . . ?
N2 C1 C2 N1 -167.60(13) . . . . ?
O2 O1 O2 O3 144.0(6) 3_665 . . 25_656 ?
O2 O1 O2 O3 -9(3) 2_655 . . 25_656 ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_mo_MnTRIS_Cl_0m
_database_code_depnum_ccdc_archive 'CCDC 2105558'
loop_
_audit_author_name
_audit_author_address
'Rajesh G Gonnade'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_mo_MnTRIS_Cl_0m     
;
PROBLEM: Short Inter D...A Contact O1 ..O1 . 2.27 Ang.
RESPONSE: This alert is due to the close contact between water oxygens.
Water molecules are occupying an open channel in the lattice with 
positional disorder.

;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C6 H22 N4), Cl6 Mn, Cl5 Mn, H3 O, 2(Cl), 3(O)'
_chemical_formula_sum            'C12 H47 Cl13 Mn2 N8 O4'
_chemical_formula_weight         938.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   9.6122(5)
_cell_length_b                   9.6122(5)
_cell_length_c                   72.494(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5800.7(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      32.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             2868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.583
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2013
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_process_details   'SADABS(Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            28639
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_limit_l_max       89
_diffrn_reflns_theta_min         2.693
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1279
_reflns_number_gt                1232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+430.5334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1279
_refine_ls_number_parameters     68
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.2133
_refine_ls_wR_factor_gt          0.2121
_refine_ls_goodness_of_fit_ref   1.418
_refine_ls_restrained_S_all      1.549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.333333 0.666667 0.416667 0.0145(7) Uani 1 6 d S T P . .
Cl1 Cl 0.6372(3) 0.1031(3) 0.31278(3) 0.0190(5) Uani 1 1 d . . . . .
Mn2 Mn 0.666667 0.333333 0.333333 0.0147(7) Uani 1 6 d S T P . .
Cl2 Cl 0.5800(3) 0.666667 0.416667 0.0203(7) Uani 1 2 d S T P . .
Cl3 Cl 0.333333 0.666667 0.45385(6) 0.0227(9) Uani 1 3 d S T P . .
Cl4 Cl 0.000000 0.000000 0.42751(4) 0.0120(7) Uani 1 3 d S T P . .
N1 N 1.000000 0.000000 0.38488(18) 0.014(3) Uani 1 3 d S T P . .
H1 H 0.999994 -0.000001 0.398670 0.017 Uiso 1 3 calc R U P . .
N2 N 0.6260(9) 0.0355(9) 0.38229(9) 0.0123(15) Uani 1 1 d . . . . .
H2A H 0.653423 0.083447 0.371023 0.018 Uiso 1 1 calc R U . . .
H2B H 0.589681 0.087927 0.389553 0.018 Uiso 1 1 calc R U . . .
H2C H 0.547215 -0.068764 0.380961 0.018 Uiso 1 1 calc R U . . .
C1 C 0.7680(10) 0.0418(10) 0.39097(11) 0.0130(17) Uani 1 1 d . . . . .
H1A H 0.737303 -0.014626 0.402984 0.016 Uiso 1 1 calc R U . . .
H1AB H 0.850943 0.155095 0.393249 0.016 Uiso 1 1 calc R U . . .
C2 C 0.8355(9) -0.0361(10) 0.37858(11) 0.0115(17) Uani 1 1 d . . . . .
H2AA H 0.842647 0.003352 0.365811 0.014 Uiso 1 1 calc R U . . .
H2AB H 0.762009 -0.153831 0.378547 0.014 Uiso 1 1 calc R U . . .
O1 O 0.2672(18) 0.3936(18) 0.34384(18) 0.027(3) Uani 0.5 1 d . U P . .
O2 O 0.333333 0.666667 0.3352(4) 0.0328(3) Uani 0.5 3 d DS TU P . .
H1W H 0.444464 0.794700 0.336674 0.050 Uiso 0.5 1 d D U P . .


_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 2.371(3) . ?
Mn1 Cl2 2.371(3) 2_665 ?
Mn1 Cl2 2.371(3) 3_565 ?
Mn1 Cl3 2.695(4) . ?
Mn1 Cl3 2.695(4) 10_565 ?
Cl1 Mn2 2.563(2) . ?
N1 C2 1.509(9) 3_765 ?
N1 C2 1.509(8) 2_645 ?
N1 C2 1.510(9) . ?
N1 H1 1.0000 . ?
N2 C1 1.477(11) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C1 C2 1.508(11) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
O2 H1W 1.163(3) . ?

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 119.999(5) . 2_665 ?
Cl2 Mn1 Cl2 120.001(1) . 3_565 ?
Cl2 Mn1 Cl2 120.000(1) 2_665 3_565 ?
Cl2 Mn1 Cl3 90.0 . . ?
Cl2 Mn1 Cl3 90.0 2_665 . ?
Cl2 Mn1 Cl3 90.0 3_565 . ?
Cl2 Mn1 Cl3 90.0 . 10_565 ?
Cl2 Mn1 Cl3 90.0 2_665 10_565 ?
Cl2 Mn1 Cl3 90.0 3_565 10_565 ?
Cl3 Mn1 Cl3 180.0 . 10_565 ?
Cl1 Mn2 Cl1 89.60(7) 31_655 32 ?
Cl1 Mn2 Cl1 89.60(7) 31_655 33_545 ?
Cl1 Mn2 Cl1 89.60(7) 32 33_545 ?
Cl1 Mn2 Cl1 180.0 31_655 . ?
Cl1 Mn2 Cl1 90.40(7) 32 . ?
Cl1 Mn2 Cl1 90.40(7) 33_545 . ?
Cl1 Mn2 Cl1 90.40(7) 31_655 2_655 ?
Cl1 Mn2 Cl1 180.0 32 2_655 ?
Cl1 Mn2 Cl1 90.40(7) 33_545 2_655 ?
Cl1 Mn2 Cl1 89.59(7) . 2_655 ?
Cl1 Mn2 Cl1 90.40(7) 31_655 3_665 ?
Cl1 Mn2 Cl1 90.40(7) 32 3_665 ?
Cl1 Mn2 Cl1 180.0 33_545 3_665 ?
Cl1 Mn2 Cl1 89.60(7) . 3_665 ?
Cl1 Mn2 Cl1 89.59(7) 2_655 3_665 ?
C2 N1 C2 111.3(5) 3_765 2_645 ?
C2 N1 C2 111.3(5) 3_765 . ?
C2 N1 C2 111.3(5) 2_645 . ?
C2 N1 H1 107.6 3_765 . ?
C2 N1 H1 107.6 2_645 . ?
C2 N1 H1 107.6 . . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
N2 C1 C2 110.2(6) . . ?
N2 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N2 C1 H1AB 109.6 . . ?
C2 C1 H1AB 109.6 . . ?
H1A C1 H1AB 108.1 . . ?
C1 C2 N1 111.5(7) . . ?
C1 C2 H2AA 109.3 . . ?
N1 C2 H2AA 109.3 . . ?
C1 C2 H2AB 109.3 . . ?
N1 C2 H2AB 109.3 . . ?
H2AA C2 H2AB 108.0 . . ?

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 C1 C2 N1 167.4(7) . . . . ?
C2 N1 C2 C1 -80.4(12) 3_765 . . . ?
C2 N1 C2 C1 154.8(8) 2_645 . . . ?

_refine_diff_density_max         1.686
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.198

