# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_R-1
_database_code_depnum_ccdc_archive 'CCDC 2219583'
loop_
_audit_author_name
_audit_author_address
'Feiyang Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_audit_creation_date             2022-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl12 Mn3, 6(Cl), 6(C4 H12 N2)'
_chemical_formula_sum            'C24 H72 Cl18 Mn3 N12'
_chemical_formula_weight         1331.85
_chemical_absolute_configuration syn
_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      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2'
_space_group_name_Hall           'R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   17.9444(12)
_cell_length_b                   17.9444(12)
_cell_length_c                   14.7348(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4109.0(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9527
_cell_measurement_temperature    296.23
_cell_measurement_theta_max      36.028
_cell_measurement_theta_min      2.270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.7028.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2043
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18419
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.571
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      296.23
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                3486
_reflns_number_total             4316
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 1376 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(10)
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.032
_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)+(0.0588P)²+3.7674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1098
_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,H) groups, All N(H,H,H) groups
2. Others
 Fixed Sof: Cl(0.25) Cl1(0.25)
3.a Ternary CH refined with riding coordinates:
 C009(H009)
3.b Secondary CH2 refined with riding coordinates:
 N00A(H00D,H00E), C00B(H00F,H00G), C00C(H00H,H00I), C00D(H00J,H00K)
3.c Idealised Me refined as rotating group:
 N008(H00A,H00B,H00C)
;
_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
Mn01 Mn 0.333333 0.666667 0.666667 0.02589(16) Uani 1 6 d S T P . .
Mn02 Mn 0.333333 0.666667 0.43788(3) 0.02463(13) Uani 1 3 d S T P . .
Cl03 Cl 0.39196(6) 0.59894(6) 0.55568(4) 0.03415(15) Uani 1 1 d . . . . .
Cl04 Cl 0.26186(6) 0.52852(4) 0.35162(4) 0.03565(15) Uani 1 1 d . . . . .
Cl05 Cl 0.04526(9) 0.333333 0.833333 0.0555(4) Uani 1 2 d S T P . .
Cl Cl 0.3790(6) 0.3776(7) 0.5096(13) 0.072(3) Uani 0.25 1 d . . P A -1
Cl1 Cl 0.3447(6) 0.3344(13) 0.3500(17) 0.113(7) Uani 0.25 1 d . . P A -1
N008 N 0.1208(3) 0.24986(19) 0.70414(19) 0.0523(7) Uani 1 1 d . . . . .
H00A H 0.092734 0.192772 0.699355 0.063 Uiso 1 1 calc R U . . .
H00B H 0.098792 0.265278 0.749645 0.063 Uiso 1 1 calc R U . . .
H00C H 0.176245 0.268663 0.714951 0.063 Uiso 1 1 calc R U . . .
C009 C 0.1122(2) 0.28771(18) 0.6189(2) 0.0336(5) Uani 1 1 d . . . . .
H009 H 0.053217 0.277132 0.613581 0.040 Uiso 1 1 calc R U . . .
N00A N 0.2148(3) 0.3985(2) 0.5236(2) 0.0661(13) Uani 1 1 d . . . . .
H00D H 0.214011 0.442515 0.496829 0.079 Uiso 1 1 calc R U . . .
H00E H 0.269307 0.411227 0.528990 0.079 Uiso 1 1 calc R U . . .
C00B C 0.1665(3) 0.3200(2) 0.4684(2) 0.0503(8) Uani 1 1 d . . . . .
H00F H 0.203981 0.313649 0.425512 0.060 Uiso 1 1 calc R U . . .
H00G H 0.120062 0.320776 0.435493 0.060 Uiso 1 1 calc R U . . .
C00C C 0.1325(4) 0.2500(2) 0.5378(2) 0.0556(11) Uani 1 1 d . . . . .
H00H H 0.175365 0.234073 0.553028 0.067 Uiso 1 1 calc R U . . .
H00I H 0.081212 0.199388 0.515834 0.067 Uiso 1 1 calc R U . . .
C00D C 0.1746(3) 0.3835(2) 0.6143(3) 0.0492(10) Uani 1 1 d . . . . .
H00J H 0.144638 0.415573 0.621338 0.059 Uiso 1 1 calc R U . . .
H00K H 0.217794 0.400981 0.661637 0.059 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
Mn01 Cl03 2.5568(6) 10_456 ?
Mn01 Cl03 2.5567(6) . ?
Mn01 Cl03 2.5568(6) 2_665 ?
Mn01 Cl03 2.5567(6) 12_556 ?
Mn01 Cl03 2.5568(6) 11_566 ?
Mn01 Cl03 2.5568(6) 3_565 ?
Mn02 Cl03 2.6220(6) . ?
Mn02 Cl03 2.6221(6) 3_565 ?
Mn02 Cl03 2.6221(7) 2_665 ?
Mn02 Cl04 2.4953(6) 2_665 ?
Mn02 Cl04 2.4953(6) . ?
Mn02 Cl04 2.4953(6) 3_565 ?
Cl Cl1 2.46(3) . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 H00C 0.8900 . ?
N008 C009 1.473(4) . ?
C009 H009 0.9800 . ?
C009 C00C 1.505(5) . ?
C009 C00D 1.513(4) . ?
N00A H00D 0.8900 . ?
N00A H00E 0.8900 . ?
N00A C00B 1.475(5) . ?
N00A C00D 1.478(5) . ?
C00B H00F 0.9700 . ?
C00B H00G 0.9700 . ?
C00B C00C 1.495(5) . ?
C00C H00H 0.9700 . ?
C00C H00I 0.9700 . ?
C00D H00J 0.9700 . ?
C00D H00K 0.9700 . ?

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
Cl03 Mn01 Cl03 94.14(4) 10_456 3_565 ?
Cl03 Mn01 Cl03 176.34(5) 3_565 11_566 ?
Cl03 Mn01 Cl03 83.469(18) 10_456 12_556 ?
Cl03 Mn01 Cl03 176.34(5) 2_665 12_556 ?
Cl03 Mn01 Cl03 94.14(4) 2_665 11_566 ?
Cl03 Mn01 Cl03 83.470(18) 2_665 . ?
Cl03 Mn01 Cl03 83.469(18) 10_456 11_566 ?
Cl03 Mn01 Cl03 99.05(4) 10_456 2_665 ?
Cl03 Mn01 Cl03 83.471(18) 3_565 . ?
Cl03 Mn01 Cl03 176.34(5) 10_456 . ?
Cl03 Mn01 Cl03 99.05(4) 11_566 . ?
Cl03 Mn01 Cl03 83.471(18) 3_565 2_665 ?
Cl03 Mn01 Cl03 94.14(4) 12_556 . ?
Cl03 Mn01 Cl03 99.05(4) 3_565 12_556 ?
Cl03 Mn01 Cl03 83.471(18) 11_566 12_556 ?
Cl03 Mn02 Cl03 80.95(2) 3_565 . ?
Cl03 Mn02 Cl03 80.95(2) 2_665 . ?
Cl03 Mn02 Cl03 80.95(2) 3_565 2_665 ?
Cl04 Mn02 Cl03 91.53(3) 3_565 2_665 ?
Cl04 Mn02 Cl03 90.16(3) . . ?
Cl04 Mn02 Cl03 91.54(3) . 3_565 ?
Cl04 Mn02 Cl03 169.13(3) 3_565 . ?
Cl04 Mn02 Cl03 90.16(3) 3_565 3_565 ?
Cl04 Mn02 Cl03 169.13(3) 2_665 3_565 ?
Cl04 Mn02 Cl03 169.13(3) . 2_665 ?
Cl04 Mn02 Cl03 91.53(3) 2_665 . ?
Cl04 Mn02 Cl03 90.16(3) 2_665 2_665 ?
Cl04 Mn02 Cl04 96.36(2) 3_565 2_665 ?
Cl04 Mn02 Cl04 96.36(2) . 2_665 ?
Cl04 Mn02 Cl04 96.36(2) 3_565 . ?
Mn01 Cl03 Mn02 81.216(19) . . ?
H00A N008 H00B 109.5 . . ?
H00A N008 H00C 109.5 . . ?
H00B N008 H00C 109.5 . . ?
C009 N008 H00A 109.5 . . ?
C009 N008 H00B 109.5 . . ?
C009 N008 H00C 109.5 . . ?
N008 C009 H009 109.3 . . ?
N008 C009 C00C 111.3(3) . . ?
N008 C009 C00D 111.9(3) . . ?
C00C C009 H009 109.3 . . ?
C00C C009 C00D 105.5(3) . . ?
C00D C009 H009 109.3 . . ?
H00D N00A H00E 108.3 . . ?
C00B N00A H00D 109.9 . . ?
C00B N00A H00E 109.9 . . ?
C00B N00A C00D 109.0(3) . . ?
C00D N00A H00D 109.9 . . ?
C00D N00A H00E 109.9 . . ?
N00A C00B H00F 111.2 . . ?
N00A C00B H00G 111.2 . . ?
N00A C00B C00C 102.9(3) . . ?
H00F C00B H00G 109.1 . . ?
C00C C00B H00F 111.2 . . ?
C00C C00B H00G 111.2 . . ?
C009 C00C H00H 110.8 . . ?
C009 C00C H00I 110.8 . . ?
C00B C00C C009 104.7(3) . . ?
C00B C00C H00H 110.8 . . ?
C00B C00C H00I 110.8 . . ?
H00H C00C H00I 108.9 . . ?
C009 C00D H00J 110.7 . . ?
C009 C00D H00K 110.7 . . ?
N00A C00D C009 105.2(3) . . ?
N00A C00D H00J 110.7 . . ?
N00A C00D H00K 110.7 . . ?
H00J C00D H00K 108.8 . . ?

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
N008 C009 C00C C00B -150.9(4) . . . . ?
N008 C009 C00D N00A 132.3(4) . . . . ?
N00A C00B C00C C009 35.8(5) . . . . ?
C00B N00A C00D C009 11.6(5) . . . . ?
C00C C009 C00D N00A 11.1(4) . . . . ?
C00D C009 C00C C00B -29.3(5) . . . . ?
C00D N00A C00B C00C -29.6(6) . . . . ?

_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_R-2
_database_code_depnum_ccdc_archive 'CCDC 2219584'
loop_
_audit_author_name
_audit_author_address
'Feiyang Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_audit_creation_date             2022-07-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl12 Mn3, 3(C3 H12 N2)'
_chemical_formula_sum            'C9 H36 Cl12 Mn3 N6'
_chemical_formula_weight         818.66
_chemical_absolute_configuration syn
_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.654(4)
_cell_length_b                   16.063(4)
_cell_length_c                   12.743(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.103(5)
_cell_angle_gamma                90
_cell_volume                     3045.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    295.87
_cell_measurement_theta_max      36.653
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1230 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.6381.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19767
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_temperature      295.87
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.745
_reflns_number_gt                9369
_reflns_number_total             11606
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       0.00178(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         11606
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.021
_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)+(0.0496P)²+2.9501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(2)
 0.07(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C00M(H00M), C00O(H00Z), C00Q(H00Q)
3.b Secondary CH2 refined with riding coordinates:
 C00H(H00D,H00E), C00P(H00,H), C1(H1A,H1B)
3.c Idealised Me refined as rotating group:
 N00G(H00A,H00B,H00C), N00I(H00F,H00G,H00H), N00J(H00L,H00N,H00O), N00K(H00T,
 H00U,H00V), C00L(H00I,H00J,H00K), N00N(H00W,H00X,H00Y), C00R(H1,HA,HB),
 N00S(H00P,H00R,H00S), C5(H5A,H5B,H5C)
;
_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
Mn01 Mn 1.27313(4) 0.64324(4) 0.59019(5) 0.02890(14) Uani 1 1 d . . . . .
Mn1 Mn 1.24995(5) 0.49288(5) 0.75591(5) 0.02670(11) Uani 1 1 d . . . . .
Mn03 Mn 1.23821(5) 0.34304(4) 0.93141(5) 0.02904(14) Uani 1 1 d . . . . .
Cl04 Cl 1.33073(7) 0.48537(7) 0.61312(8) 0.0308(2) Uani 1 1 d . . . . .
Cl05 Cl 1.12590(7) 0.56922(7) 0.61195(8) 0.0325(2) Uani 1 1 d . . . . .
Cl06 Cl 1.37777(7) 0.42159(7) 0.90380(8) 0.0324(2) Uani 1 1 d . . . . .
Cl07 Cl 1.18235(7) 0.34931(7) 0.71066(8) 0.0330(2) Uani 1 1 d . . . . .
Cl08 Cl 1.32180(8) 0.63525(7) 0.80538(7) 0.0323(2) Uani 1 1 d . . . . .
Cl09 Cl 1.16981(7) 0.49720(7) 0.90145(8) 0.0328(2) Uani 1 1 d . . . . .
Cl0A Cl 1.09608(7) 0.27312(7) 0.93182(9) 0.0343(2) Uani 1 1 d . . . . .
Cl0B Cl 1.30917(8) 0.20550(7) 0.92199(8) 0.0357(2) Uani 1 1 d . . . . .
Cl0C Cl 1.29303(9) 0.36801(8) 1.13034(9) 0.0406(3) Uani 1 1 d . . . . .
Cl0D Cl 1.41948(7) 0.70084(8) 0.59008(10) 0.0404(2) Uani 1 1 d . . . . .
Cl0E Cl 1.21293(8) 0.62260(8) 0.38855(8) 0.0360(2) Uani 1 1 d . . . . .
Cl0F Cl 1.21189(8) 0.78505(8) 0.59088(10) 0.0416(3) Uani 1 1 d . . . . .
N00G N 1.1349(3) 1.0778(3) 0.9405(3) 0.0431(10) Uani 1 1 d . . . . .
H00A H 1.116848 1.050717 0.990723 0.052 Uiso 1 1 calc R U . . .
H00B H 1.128519 1.132349 0.947915 0.052 Uiso 1 1 calc R U . . .
H00C H 1.192456 1.066260 0.950085 0.052 Uiso 1 1 calc R U . . .
C00H C 1.0799(3) 1.0514(3) 0.8285(3) 0.0340(9) Uani 1 1 d . . . . .
H00D H 1.023930 1.082392 0.807340 0.041 Uiso 1 1 calc R U . . .
H00E H 1.065287 0.992848 0.830321 0.041 Uiso 1 1 calc R U . . .
N00I N 1.1247(2) 1.1547(2) 0.7099(3) 0.0308(7) Uani 1 1 d . . . . .
H00F H 1.150896 1.185503 0.769272 0.037 Uiso 1 1 calc R U . . .
H00G H 1.068014 1.171279 0.680010 0.037 Uiso 1 1 calc R U . . .
H00H H 1.154200 1.160674 0.660928 0.037 Uiso 1 1 calc R U . . .
N00J N 0.8932(3) 0.3236(3) 0.7972(3) 0.0375(8) Uani 1 1 d . . . . .
H00L H 0.909972 0.310935 0.868706 0.045 Uiso 1 1 calc R U . . .
H00N H 0.912400 0.284265 0.760686 0.045 Uiso 1 1 calc R U . . .
H00O H 0.833593 0.326844 0.771346 0.045 Uiso 1 1 calc R U . . .
N00K N 1.1126(3) 0.6931(3) 0.8089(3) 0.0438(10) Uani 1 1 d . . . . .
H00T H 1.115276 0.670570 0.746234 0.053 Uiso 1 1 calc R U . . .
H00U H 1.137724 0.658787 0.864803 0.053 Uiso 1 1 calc R U . . .
H00V H 1.141949 0.741404 0.820177 0.053 Uiso 1 1 calc R U . . .
C00L C 1.0832(3) 1.0131(3) 0.6410(4) 0.0398(10) Uani 1 1 d . . . . .
H00I H 1.092976 0.955097 0.658608 0.060 Uiso 1 1 calc R U . . .
H00J H 1.109540 1.027446 0.584661 0.060 Uiso 1 1 calc R U . . .
H00K H 1.019824 1.024193 0.614786 0.060 Uiso 1 1 calc R U . . .
C00M C 1.1261(3) 1.0645(2) 0.7430(3) 0.0271(7) Uani 1 1 d . . . . .
H00M H 1.188911 1.047046 0.774229 0.032 Uiso 1 1 calc R U . . .
N00N N 0.8819(3) 0.7890(3) 0.7165(4) 0.0442(10) Uani 1 1 d . . . . .
H00W H 0.853503 0.747393 0.673732 0.053 Uiso 1 1 calc R U . . .
H00X H 0.861368 0.837375 0.684379 0.053 Uiso 1 1 calc R U . . .
H00Y H 0.872162 0.786097 0.781616 0.053 Uiso 1 1 calc R U . . .
C00O C 0.9805(3) 0.7828(3) 0.7331(4) 0.0396(10) Uani 1 1 d . . . . .
H00Z H 1.009447 0.831879 0.774826 0.047 Uiso 1 1 calc R U . . .
C00P C 1.0171(4) 0.7076(4) 0.8015(4) 0.0515(14) Uani 1 1 d . . . . .
H00 H 1.012468 0.715073 0.875077 0.062 Uiso 1 1 calc R U . . .
H H 0.981590 0.659193 0.768868 0.062 Uiso 1 1 calc R U . . .
C00Q C 0.9328(4) 0.4047(3) 0.7819(5) 0.0477(12) Uani 1 1 d . . . . .
H00Q H 0.995422 0.400389 0.829092 0.057 Uiso 1 1 calc R U . . .
C00R C 0.9938(4) 0.7861(6) 0.6255(5) 0.070(2) Uani 1 1 d . . . . .
H1 H 1.055177 0.800319 0.634143 0.104 Uiso 1 1 calc R U . . .
HA H 0.954765 0.827408 0.580907 0.104 Uiso 1 1 calc R U . . .
HB H 0.980306 0.732723 0.590348 0.104 Uiso 1 1 calc R U . . .
N00S N 0.8559(4) 0.4218(5) 0.5780(4) 0.0686(17) Uani 1 1 d . . . . .
H00P H 0.821571 0.378424 0.581743 0.082 Uiso 1 1 calc R U . . .
H00R H 0.867066 0.421094 0.513711 0.082 Uiso 1 1 calc R U . . .
H00S H 0.827395 0.468743 0.583743 0.082 Uiso 1 1 calc R U . . .
C1 C 0.9404(6) 0.4172(5) 0.6681(9) 0.095(3) Uani 1 1 d . . . . .
H1A H 0.973594 0.468266 0.668263 0.114 Uiso 1 1 calc R U . . .
H1B H 0.975642 0.371819 0.652787 0.114 Uiso 1 1 calc R U . . .
C5 C 0.8954(10) 0.4742(6) 0.8334(9) 0.130(5) Uani 1 1 d . . . . .
H5A H 0.831349 0.476708 0.799994 0.195 Uiso 1 1 calc R U . . .
H5B H 0.921647 0.525993 0.821880 0.195 Uiso 1 1 calc R U . . .
H5C H 0.909120 0.464167 0.911156 0.195 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
Mn01 Cl04 2.6767(14) . ?
Mn01 Cl05 2.6832(14) . ?
Mn01 Cl08 2.6112(12) . ?
Mn01 Cl0D 2.4712(14) . ?
Mn01 Cl0E 2.4689(12) . ?
Mn01 Cl0F 2.4724(15) . ?
Mn1 Cl04 2.5207(13) . ?
Mn1 Cl05 2.5350(12) . ?
Mn1 Cl06 2.5540(12) . ?
Mn1 Cl07 2.5281(14) . ?
Mn1 Cl08 2.5401(14) . ?
Mn1 Cl09 2.5425(13) . ?
Mn03 Cl06 2.6395(14) . ?
Mn03 Cl07 2.6757(13) . ?
Mn03 Cl09 2.6777(14) . ?
Mn03 Cl0A 2.4937(13) . ?
Mn03 Cl0B 2.4924(14) . ?
Mn03 Cl0C 2.4436(13) . ?
N00G H00A 0.8900 . ?
N00G H00B 0.8900 . ?
N00G H00C 0.8900 . ?
N00G C00H 1.482(6) . ?
C00H H00D 0.9700 . ?
C00H H00E 0.9700 . ?
C00H C00M 1.498(6) . ?
N00I H00F 0.8900 . ?
N00I H00G 0.8900 . ?
N00I H00H 0.8900 . ?
N00I C00M 1.507(5) . ?
N00J H00L 0.8900 . ?
N00J H00N 0.8900 . ?
N00J H00O 0.8900 . ?
N00J C00Q 1.481(6) . ?
N00K H00T 0.8900 . ?
N00K H00U 0.8900 . ?
N00K H00V 0.8900 . ?
N00K C00P 1.487(7) . ?
C00L H00I 0.9600 . ?
C00L H00J 0.9600 . ?
C00L H00K 0.9600 . ?
C00L C00M 1.510(6) . ?
C00M H00M 0.9800 . ?
N00N H00W 0.8900 . ?
N00N H00X 0.8900 . ?
N00N H00Y 0.8900 . ?
N00N C00O 1.495(6) . ?
C00O H00Z 0.9800 . ?
C00O C00P 1.496(7) . ?
C00O C00R 1.450(8) . ?
C00P H00 0.9700 . ?
C00P H 0.9700 . ?
C00Q H00Q 0.9800 . ?
C00Q C1 1.506(11) . ?
C00Q C5 1.502(11) . ?
C00R H1 0.9600 . ?
C00R HA 0.9600 . ?
C00R HB 0.9600 . ?
N00S H00P 0.8900 . ?
N00S H00R 0.8900 . ?
N00S H00S 0.8900 . ?
N00S C1 1.460(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl04 Mn01 Cl05 80.79(4) . . ?
Cl08 Mn01 Cl04 81.97(4) . . ?
Cl08 Mn01 Cl05 81.34(4) . . ?
Cl0D Mn01 Cl04 94.24(4) . . ?
Cl0D Mn01 Cl05 172.84(4) . . ?
Cl0D Mn01 Cl08 92.92(4) . . ?
Cl0D Mn01 Cl0F 90.89(5) . . ?
Cl0E Mn01 Cl04 89.61(4) . . ?
Cl0E Mn01 Cl05 89.18(4) . . ?
Cl0E Mn01 Cl08 168.19(5) . . ?
Cl0E Mn01 Cl0D 95.96(5) . . ?
Cl0E Mn01 Cl0F 95.99(4) . . ?
Cl0F Mn01 Cl04 171.98(5) . . ?
Cl0F Mn01 Cl05 93.52(5) . . ?
Cl0F Mn01 Cl08 91.63(4) . . ?
Cl04 Mn1 Cl05 86.79(4) . . ?
Cl04 Mn1 Cl06 93.30(5) . . ?
Cl04 Mn1 Cl07 93.44(4) . . ?
Cl04 Mn1 Cl08 86.53(4) . . ?
Cl04 Mn1 Cl09 178.71(5) . . ?
Cl05 Mn1 Cl06 177.70(5) . . ?
Cl05 Mn1 Cl08 85.68(4) . . ?
Cl05 Mn1 Cl09 94.24(5) . . ?
Cl07 Mn1 Cl05 95.97(4) . . ?
Cl07 Mn1 Cl06 86.32(4) . . ?
Cl07 Mn1 Cl08 178.35(5) . . ?
Cl07 Mn1 Cl09 85.69(4) . . ?
Cl08 Mn1 Cl06 92.04(4) . . ?
Cl08 Mn1 Cl09 94.31(4) . . ?
Cl09 Mn1 Cl06 85.70(4) . . ?
Cl06 Mn03 Cl07 81.69(4) . . ?
Cl06 Mn03 Cl09 81.36(4) . . ?
Cl07 Mn03 Cl09 80.20(4) . . ?
Cl0A Mn03 Cl06 172.55(4) . . ?
Cl0A Mn03 Cl07 91.08(4) . . ?
Cl0A Mn03 Cl09 95.70(4) . . ?
Cl0B Mn03 Cl06 91.00(5) . . ?
Cl0B Mn03 Cl07 89.29(4) . . ?
Cl0B Mn03 Cl09 167.77(4) . . ?
Cl0B Mn03 Cl0A 90.70(5) . . ?
Cl0C Mn03 Cl06 91.23(4) . . ?
Cl0C Mn03 Cl07 168.28(5) . . ?
Cl0C Mn03 Cl09 89.55(4) . . ?
Cl0C Mn03 Cl0A 95.61(5) . . ?
Cl0C Mn03 Cl0B 100.22(5) . . ?
Mn1 Cl04 Mn01 78.82(3) . . ?
Mn1 Cl05 Mn01 78.45(4) . . ?
Mn1 Cl06 Mn03 79.72(4) . . ?
Mn1 Cl07 Mn03 79.49(3) . . ?
Mn1 Cl08 Mn01 79.71(3) . . ?
Mn1 Cl09 Mn03 79.20(4) . . ?
H00A N00G H00B 109.5 . . ?
H00A N00G H00C 109.5 . . ?
H00B N00G H00C 109.5 . . ?
C00H N00G H00A 109.5 . . ?
C00H N00G H00B 109.5 . . ?
C00H N00G H00C 109.5 . . ?
N00G C00H H00D 109.0 . . ?
N00G C00H H00E 109.0 . . ?
N00G C00H C00M 113.1(4) . . ?
H00D C00H H00E 107.8 . . ?
C00M C00H H00D 109.0 . . ?
C00M C00H H00E 109.0 . . ?
H00F N00I H00G 109.5 . . ?
H00F N00I H00H 109.5 . . ?
H00G N00I H00H 109.5 . . ?
C00M N00I H00F 109.5 . . ?
C00M N00I H00G 109.5 . . ?
C00M N00I H00H 109.5 . . ?
H00L N00J H00N 109.5 . . ?
H00L N00J H00O 109.5 . . ?
H00N N00J H00O 109.5 . . ?
C00Q N00J H00L 109.5 . . ?
C00Q N00J H00N 109.5 . . ?
C00Q N00J H00O 109.5 . . ?
H00T N00K H00U 109.5 . . ?
H00T N00K H00V 109.5 . . ?
H00U N00K H00V 109.5 . . ?
C00P N00K H00T 109.5 . . ?
C00P N00K H00U 109.5 . . ?
C00P N00K H00V 109.5 . . ?
H00I C00L H00J 109.5 . . ?
H00I C00L H00K 109.5 . . ?
H00J C00L H00K 109.5 . . ?
C00M C00L H00I 109.5 . . ?
C00M C00L H00J 109.5 . . ?
C00M C00L H00K 109.5 . . ?
C00H C00M N00I 111.7(3) . . ?
C00H C00M C00L 111.3(4) . . ?
C00H C00M H00M 108.4 . . ?
N00I C00M C00L 108.7(3) . . ?
N00I C00M H00M 108.4 . . ?
C00L C00M H00M 108.4 . . ?
H00W N00N H00X 109.5 . . ?
H00W N00N H00Y 109.5 . . ?
H00X N00N H00Y 109.5 . . ?
C00O N00N H00W 109.5 . . ?
C00O N00N H00X 109.5 . . ?
C00O N00N H00Y 109.5 . . ?
N00N C00O H00Z 107.8 . . ?
N00N C00O C00P 109.1(4) . . ?
C00P C00O H00Z 107.8 . . ?
C00R C00O N00N 108.0(4) . . ?
C00R C00O H00Z 107.8 . . ?
C00R C00O C00P 116.0(5) . . ?
N00K C00P C00O 111.0(5) . . ?
N00K C00P H00 109.4 . . ?
N00K C00P H 109.4 . . ?
C00O C00P H00 109.4 . . ?
C00O C00P H 109.4 . . ?
H00 C00P H 108.0 . . ?
N00J C00Q H00Q 103.7 . . ?
N00J C00Q C1 113.9(5) . . ?
N00J C00Q C5 111.1(5) . . ?
C1 C00Q H00Q 103.7 . . ?
C5 C00Q H00Q 103.7 . . ?
C5 C00Q C1 118.7(6) . . ?
C00O C00R H1 109.5 . . ?
C00O C00R HA 109.5 . . ?
C00O C00R HB 109.5 . . ?
H1 C00R HA 109.5 . . ?
H1 C00R HB 109.5 . . ?
HA C00R HB 109.5 . . ?
H00P N00S H00R 109.5 . . ?
H00P N00S H00S 109.5 . . ?
H00R N00S H00S 109.5 . . ?
C1 N00S H00P 109.5 . . ?
C1 N00S H00R 109.5 . . ?
C1 N00S H00S 109.5 . . ?
C00Q C1 H1A 108.3 . . ?
C00Q C1 H1B 108.3 . . ?
N00S C1 C00Q 116.1(6) . . ?
N00S C1 H1A 108.3 . . ?
N00S C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C00Q C5 H5A 109.5 . . ?
C00Q C5 H5B 109.5 . . ?
C00Q C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N00G C00H C00M N00I -76.7(5) . . . . ?
N00G C00H C00M C00L 161.6(4) . . . . ?
N00J C00Q C1 N00S 65.1(8) . . . . ?
N00N C00O C00P N00K 173.2(4) . . . . ?
C00R C00O C00P N00K 51.0(7) . . . . ?
C5 C00Q C1 N00S -68.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(2)
2 0.07(2)

####################################################################### 
# 
# 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_S-2
_database_code_depnum_ccdc_archive 'CCDC 2219586'
loop_
_audit_author_name
_audit_author_address
'Feiyang Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_audit_creation_date             2022-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl12 Mn3, 3(C3 H12 N2)'
_chemical_formula_sum            'C9 H36 Cl12 Mn3 N6'
_chemical_formula_weight         818.66
_chemical_absolute_configuration syn
_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.730(4)
_cell_length_b                   16.116(4)
_cell_length_c                   12.765(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.218(7)
_cell_angle_gamma                90
_cell_volume                     3073.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8667
_cell_measurement_temperature    296.41
_cell_measurement_theta_max      34.736
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.7598.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18973
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.728
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      296.41
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.780
_reflns_number_gt                8093
_reflns_number_total             10939
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 2804 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(11)
_refine_ls_extinction_coef       0.00087(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         10939
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.017
_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)+(0.0536P)²+4.0283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1201
_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,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M), C00Q(H00S), C00R(H00)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00J,H00K), C00O(H00Z,HB), C00T(H00T,H00U)
2.c Idealised Me refined as rotating group:
 N00G(H00A,H00B,H00C), N00H(H00L,H00N,H00O), N00I(H00D,H00E,H00F), N00J(H00V,
 H00W,H00X), C00K(H00G,H00H,H00I), N00N(H00Y,H,HA), N00P(H00P,H00Q,H00R),
 C00S(H1,HC,HD), C5(H5A,H5B,H5C)
;
_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
Mn01 Mn 0.74979(6) 0.57187(6) 0.24411(6) 0.02684(15) Uani 1 1 d . . . . .
Mn02 Mn 0.72678(6) 0.42137(5) 0.40980(6) 0.02908(18) Uani 1 1 d . . . . .
Mn03 Mn 0.76163(6) 0.72165(5) 0.06867(6) 0.02920(18) Uani 1 1 d . . . . .
Cl04 Cl 0.90386(9) 0.79159(9) 0.06841(11) 0.0342(3) Uani 1 1 d . . . . .
Cl05 Cl 0.81718(9) 0.71561(8) 0.28894(11) 0.0327(3) Uani 1 1 d . . . . .
Cl06 Cl 0.66937(9) 0.57937(8) 0.38704(10) 0.0310(3) Uani 1 1 d . . . . .
Cl07 Cl 0.87390(9) 0.49539(9) 0.38792(10) 0.0329(3) Uani 1 1 d . . . . .
Cl08 Cl 0.62200(9) 0.64314(9) 0.09615(10) 0.0330(3) Uani 1 1 d . . . . .
Cl09 Cl 0.82997(10) 0.56757(8) 0.09883(10) 0.0331(3) Uani 1 1 d . . . . .
Cl0A Cl 0.67785(10) 0.42958(8) 0.19444(9) 0.0325(3) Uani 1 1 d . . . . .
Cl0B Cl 0.70688(11) 0.69661(10) -0.13001(11) 0.0407(3) Uani 1 1 d . . . . .
Cl0C Cl 0.69073(9) 0.85931(9) 0.07758(11) 0.0361(3) Uani 1 1 d . . . . .
Cl0D Cl 0.78805(10) 0.27965(10) 0.40852(12) 0.0420(3) Uani 1 1 d . . . . .
Cl0E Cl 0.78679(10) 0.44173(9) 0.61121(10) 0.0367(3) Uani 1 1 d . . . . .
Cl0F Cl 0.58048(9) 0.36367(10) 0.40959(13) 0.0408(3) Uani 1 1 d . . . . .
N00G N 0.3755(3) 0.4097(3) 0.2897(4) 0.0309(9) Uani 1 1 d . . . . .
H00A H 0.350067 0.379015 0.230164 0.037 Uiso 1 1 calc R U . . .
H00B H 0.345403 0.403555 0.337793 0.037 Uiso 1 1 calc R U . . .
H00C H 0.431865 0.393542 0.320498 0.037 Uiso 1 1 calc R U . . .
N00H N 0.6070(3) 0.2414(3) 0.2020(4) 0.0379(11) Uani 1 1 d . . . . .
H00L H 0.591580 0.253260 0.130400 0.045 Uiso 1 1 calc R U . . .
H00N H 0.666360 0.238786 0.229694 0.045 Uiso 1 1 calc R U . . .
H00O H 0.586543 0.280745 0.236741 0.045 Uiso 1 1 calc R U . . .
N00I N 0.3651(4) 0.4867(4) 0.0594(4) 0.0420(12) Uani 1 1 d . . . . .
H00D H 0.382794 0.513869 0.009070 0.050 Uiso 1 1 calc R U . . .
H00E H 0.307762 0.497889 0.049757 0.050 Uiso 1 1 calc R U . . .
H00F H 0.371875 0.432428 0.052067 0.050 Uiso 1 1 calc R U . . .
N00J N 1.1132(3) 0.3718(4) 0.8087(4) 0.0443(13) Uani 1 1 d . . . . .
H00V H 1.115316 0.397790 0.748026 0.053 Uiso 1 1 calc R U . . .
H00W H 1.141663 0.323454 0.814786 0.053 Uiso 1 1 calc R U . . .
H00X H 1.139370 0.403027 0.867417 0.053 Uiso 1 1 calc R U . . .
C00K C 0.4172(4) 0.5515(4) 0.3588(5) 0.0405(14) Uani 1 1 d . . . . .
H00G H 0.390134 0.538516 0.414548 0.061 Uiso 1 1 calc R U . . .
H00H H 0.409081 0.609385 0.340695 0.061 Uiso 1 1 calc R U . . .
H00I H 0.480052 0.539152 0.385906 0.061 Uiso 1 1 calc R U . . .
C00L C 0.4203(4) 0.5136(4) 0.1719(4) 0.0357(12) Uani 1 1 d . . . . .
H00J H 0.434476 0.572028 0.170041 0.043 Uiso 1 1 calc R U . . .
H00K H 0.476163 0.482941 0.193345 0.043 Uiso 1 1 calc R U . . .
C00M C 0.3738(3) 0.5001(3) 0.2566(4) 0.0261(9) Uani 1 1 d . . . . .
H00M H 0.311278 0.517632 0.225364 0.031 Uiso 1 1 calc R U . . .
N00N N 0.8822(3) 0.2754(4) 0.7164(5) 0.0466(14) Uani 1 1 d . . . . .
H00Y H 0.853354 0.316814 0.673758 0.056 Uiso 1 1 calc R U . . .
H H 0.873159 0.278280 0.781685 0.056 Uiso 1 1 calc R U . . .
HA H 0.861857 0.227170 0.684461 0.056 Uiso 1 1 calc R U . . .
C00O C 1.0177(5) 0.3569(6) 0.8016(6) 0.057(2) Uani 1 1 d . . . . .
H00Z H 0.982227 0.405309 0.770107 0.068 Uiso 1 1 calc R U . . .
HB H 1.013630 0.348557 0.875139 0.068 Uiso 1 1 calc R U . . .
N00P N 0.6440(5) 0.1429(6) 0.4211(5) 0.070(2) Uani 1 1 d . . . . .
H00P H 0.678315 0.103150 0.407242 0.085 Uiso 1 1 calc R U . . .
H00Q H 0.632982 0.131671 0.483859 0.085 Uiso 1 1 calc R U . . .
H00R H 0.672231 0.191417 0.427125 0.085 Uiso 1 1 calc R U . . .
C00Q C 0.5677(4) 0.1600(4) 0.2173(6) 0.0472(16) Uani 1 1 d . . . . .
H00S H 0.505432 0.164340 0.169926 0.057 Uiso 1 1 calc R U . . .
C00R C 0.9807(4) 0.2823(4) 0.7319(5) 0.0413(14) Uani 1 1 d . . . . .
H00 H 1.009519 0.233311 0.773416 0.050 Uiso 1 1 calc R U . . .
C00S C 0.9941(5) 0.2785(7) 0.6261(7) 0.073(3) Uani 1 1 d . . . . .
H1 H 0.955240 0.237248 0.581626 0.110 Uiso 1 1 calc R U . . .
HC H 1.055232 0.264160 0.635299 0.110 Uiso 1 1 calc R U . . .
HD H 0.980849 0.331579 0.590606 0.110 Uiso 1 1 calc R U . . .
C00T C 0.5593(8) 0.1470(7) 0.3305(12) 0.107(4) Uani 1 1 d . . . . .
H00T H 0.523798 0.192004 0.345546 0.128 Uiso 1 1 calc R U . . .
H00U H 0.526674 0.095898 0.329963 0.128 Uiso 1 1 calc R U . . .
C5 C 0.6048(12) 0.0902(7) 0.1654(11) 0.133(6) Uani 1 1 d . . . . .
H5A H 0.594471 0.102042 0.088678 0.199 Uiso 1 1 calc R U . . .
H5B H 0.575496 0.039175 0.172417 0.199 Uiso 1 1 calc R U . . .
H5C H 0.667924 0.084962 0.201982 0.199 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
Mn01 Cl05 2.5373(16) . ?
Mn01 Cl06 2.5271(17) . ?
Mn01 Cl07 2.5416(16) . ?
Mn01 Cl08 2.5599(15) . ?
Mn01 Cl09 2.5488(17) . ?
Mn01 Cl0A 2.5480(17) . ?
Mn02 Cl06 2.6868(17) . ?
Mn02 Cl07 2.6945(18) . ?
Mn02 Cl0A 2.6160(15) . ?
Mn02 Cl0D 2.4809(18) . ?
Mn02 Cl0E 2.4681(15) . ?
Mn02 Cl0F 2.4814(18) . ?
Mn03 Cl04 2.5062(17) . ?
Mn03 Cl05 2.6725(17) . ?
Mn03 Cl08 2.6513(18) . ?
Mn03 Cl09 2.6852(17) . ?
Mn03 Cl0B 2.4434(16) . ?
Mn03 Cl0C 2.5015(18) . ?
N00G H00A 0.8900 . ?
N00G H00B 0.8900 . ?
N00G H00C 0.8900 . ?
N00G C00M 1.514(7) . ?
N00H H00L 0.8900 . ?
N00H H00N 0.8900 . ?
N00H H00O 0.8900 . ?
N00H C00Q 1.489(8) . ?
N00I H00D 0.8900 . ?
N00I H00E 0.8900 . ?
N00I H00F 0.8900 . ?
N00I C00L 1.492(7) . ?
N00J H00V 0.8900 . ?
N00J H00W 0.8900 . ?
N00J H00X 0.8900 . ?
N00J C00O 1.496(8) . ?
C00K H00G 0.9600 . ?
C00K H00H 0.9600 . ?
C00K H00I 0.9600 . ?
C00K C00M 1.515(7) . ?
C00L H00J 0.9700 . ?
C00L H00K 0.9700 . ?
C00L C00M 1.498(8) . ?
C00M H00M 0.9800 . ?
N00N H00Y 0.8900 . ?
N00N H 0.8900 . ?
N00N HA 0.8900 . ?
N00N C00R 1.502(7) . ?
C00O H00Z 0.9700 . ?
C00O HB 0.9700 . ?
C00O C00R 1.501(8) . ?
N00P H00P 0.8900 . ?
N00P H00Q 0.8900 . ?
N00P H00R 0.8900 . ?
N00P C00T 1.468(14) . ?
C00Q H00S 0.9800 . ?
C00Q C00T 1.506(14) . ?
C00Q C5 1.512(14) . ?
C00R H00 0.9800 . ?
C00R C00S 1.431(10) . ?
C00S H1 0.9600 . ?
C00S HC 0.9600 . ?
C00S HD 0.9600 . ?
C00T H00T 0.9700 . ?
C00T H00U 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl05 Mn01 Cl07 96.17(6) . . ?
Cl05 Mn01 Cl08 86.16(5) . . ?
Cl05 Mn01 Cl09 85.53(6) . . ?
Cl05 Mn01 Cl0A 178.17(6) . . ?
Cl06 Mn01 Cl05 93.53(5) . . ?
Cl06 Mn01 Cl07 86.94(5) . . ?
Cl06 Mn01 Cl08 93.23(6) . . ?
Cl06 Mn01 Cl09 178.76(6) . . ?
Cl06 Mn01 Cl0A 86.51(5) . . ?
Cl07 Mn01 Cl08 177.65(7) . . ?
Cl07 Mn01 Cl09 93.97(6) . . ?
Cl07 Mn01 Cl0A 85.66(5) . . ?
Cl09 Mn01 Cl08 85.90(6) . . ?
Cl0A Mn01 Cl08 92.01(5) . . ?
Cl0A Mn01 Cl09 94.40(5) . . ?
Cl06 Mn02 Cl07 80.78(5) . . ?
Cl0A Mn02 Cl06 81.95(4) . . ?
Cl0A Mn02 Cl07 81.30(5) . . ?
Cl0D Mn02 Cl06 171.82(6) . . ?
Cl0D Mn02 Cl07 93.38(6) . . ?
Cl0D Mn02 Cl0A 91.55(5) . . ?
Cl0D Mn02 Cl0F 90.97(6) . . ?
Cl0E Mn02 Cl06 89.59(5) . . ?
Cl0E Mn02 Cl07 89.31(5) . . ?
Cl0E Mn02 Cl0A 168.23(6) . . ?
Cl0E Mn02 Cl0D 96.11(6) . . ?
Cl0E Mn02 Cl0F 95.94(6) . . ?
Cl0F Mn02 Cl06 94.29(6) . . ?
Cl0F Mn02 Cl07 172.80(5) . . ?
Cl0F Mn02 Cl0A 92.85(5) . . ?
Cl04 Mn03 Cl05 91.11(5) . . ?
Cl04 Mn03 Cl08 172.57(5) . . ?
Cl04 Mn03 Cl09 95.65(6) . . ?
Cl05 Mn03 Cl09 80.27(5) . . ?
Cl08 Mn03 Cl05 81.68(5) . . ?
Cl08 Mn03 Cl09 81.42(5) . . ?
Cl0B Mn03 Cl04 95.62(6) . . ?
Cl0B Mn03 Cl05 168.28(6) . . ?
Cl0B Mn03 Cl08 91.19(5) . . ?
Cl0B Mn03 Cl09 89.52(5) . . ?
Cl0B Mn03 Cl0C 100.15(6) . . ?
Cl0C Mn03 Cl04 90.69(6) . . ?
Cl0C Mn03 Cl05 89.32(5) . . ?
Cl0C Mn03 Cl08 91.01(6) . . ?
Cl0C Mn03 Cl09 167.88(6) . . ?
Mn01 Cl05 Mn03 79.62(4) . . ?
Mn01 Cl06 Mn02 78.79(4) . . ?
Mn01 Cl07 Mn02 78.40(5) . . ?
Mn01 Cl08 Mn03 79.62(5) . . ?
Mn01 Cl09 Mn03 79.18(5) . . ?
Mn01 Cl0A Mn02 79.76(4) . . ?
H00A N00G H00B 109.5 . . ?
H00A N00G H00C 109.5 . . ?
H00B N00G H00C 109.5 . . ?
C00M N00G H00A 109.5 . . ?
C00M N00G H00B 109.5 . . ?
C00M N00G H00C 109.5 . . ?
H00L N00H H00N 109.5 . . ?
H00L N00H H00O 109.5 . . ?
H00N N00H H00O 109.5 . . ?
C00Q N00H H00L 109.5 . . ?
C00Q N00H H00N 109.5 . . ?
C00Q N00H H00O 109.5 . . ?
H00D N00I H00E 109.5 . . ?
H00D N00I H00F 109.5 . . ?
H00E N00I H00F 109.5 . . ?
C00L N00I H00D 109.5 . . ?
C00L N00I H00E 109.5 . . ?
C00L N00I H00F 109.5 . . ?
H00V N00J H00W 109.5 . . ?
H00V N00J H00X 109.5 . . ?
H00W N00J H00X 109.5 . . ?
C00O N00J H00V 109.5 . . ?
C00O N00J H00W 109.5 . . ?
C00O N00J H00X 109.5 . . ?
H00G C00K H00H 109.5 . . ?
H00G C00K H00I 109.5 . . ?
H00H C00K H00I 109.5 . . ?
C00M C00K H00G 109.5 . . ?
C00M C00K H00H 109.5 . . ?
C00M C00K H00I 109.5 . . ?
N00I C00L H00J 109.1 . . ?
N00I C00L H00K 109.1 . . ?
N00I C00L C00M 112.6(5) . . ?
H00J C00L H00K 107.8 . . ?
C00M C00L H00J 109.1 . . ?
C00M C00L H00K 109.1 . . ?
N00G C00M C00K 108.8(4) . . ?
N00G C00M H00M 108.6 . . ?
C00K C00M H00M 108.6 . . ?
C00L C00M N00G 111.7(4) . . ?
C00L C00M C00K 110.6(4) . . ?
C00L C00M H00M 108.6 . . ?
H00Y N00N H 109.5 . . ?
H00Y N00N HA 109.5 . . ?
H N00N HA 109.5 . . ?
C00R N00N H00Y 109.5 . . ?
C00R N00N H 109.5 . . ?
C00R N00N HA 109.5 . . ?
N00J C00O H00Z 109.4 . . ?
N00J C00O HB 109.4 . . ?
N00J C00O C00R 111.1(6) . . ?
H00Z C00O HB 108.0 . . ?
C00R C00O H00Z 109.4 . . ?
C00R C00O HB 109.4 . . ?
H00P N00P H00Q 109.5 . . ?
H00P N00P H00R 109.5 . . ?
H00Q N00P H00R 109.5 . . ?
C00T N00P H00P 109.5 . . ?
C00T N00P H00Q 109.5 . . ?
C00T N00P H00R 109.5 . . ?
N00H C00Q H00S 103.4 . . ?
N00H C00Q C00T 114.3(7) . . ?
N00H C00Q C5 111.4(7) . . ?
C00T C00Q H00S 103.4 . . ?
C00T C00Q C5 118.7(8) . . ?
C5 C00Q H00S 103.4 . . ?
N00N C00R H00 107.2 . . ?
C00O C00R N00N 109.3(5) . . ?
C00O C00R H00 107.2 . . ?
C00S C00R N00N 108.8(5) . . ?
C00S C00R C00O 116.7(7) . . ?
C00S C00R H00 107.2 . . ?
C00R C00S H1 109.5 . . ?
C00R C00S HC 109.5 . . ?
C00R C00S HD 109.5 . . ?
H1 C00S HC 109.5 . . ?
H1 C00S HD 109.5 . . ?
HC C00S HD 109.5 . . ?
N00P C00T C00Q 115.6(8) . . ?
N00P C00T H00T 108.4 . . ?
N00P C00T H00U 108.4 . . ?
C00Q C00T H00T 108.4 . . ?
C00Q C00T H00U 108.4 . . ?
H00T C00T H00U 107.4 . . ?
C00Q C5 H5A 109.5 . . ?
C00Q C5 H5B 109.5 . . ?
C00Q C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N00H C00Q C00T N00P -65.1(10) . . . . ?
N00I C00L C00M N00G 76.6(6) . . . . ?
N00I C00L C00M C00K -162.1(5) . . . . ?
N00J C00O C00R N00N -173.6(6) . . . . ?
N00J C00O C00R C00S -49.6(8) . . . . ?
C5 C00Q C00T N00P 69.7(12) . . . . ?

_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_S-1
_database_code_depnum_ccdc_archive 'CCDC 2219585'
loop_
_audit_author_name
_audit_author_address
'Feiyang Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_audit_creation_date             2022-01-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl12 Mn3, 6(Cl), 6(C4 H12 N2)'
_chemical_formula_sum            'C24 H72 Cl18 Mn3 N12'
_chemical_formula_weight         1331.85
_chemical_absolute_configuration syn
_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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+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'

_cell_length_a                   17.904(3)
_cell_length_b                   17.904(3)
_cell_length_c                   14.724(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4087.6(13)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4464
_cell_measurement_temperature    294.37
_cell_measurement_theta_max      28.209
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.7524.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2043
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12046
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      294.37
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_full    0.712
_reflns_Friedel_fraction_max     0.665
_reflns_number_gt                2883
_reflns_number_total             3749
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3749
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.046
_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)+(0.0269P)²+1.8248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0753
_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,H) groups, All N(H,H,H) groups
2. Others
 Sof(Cl)=1-FVAR(1)
 Sof(Cl09)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C00F(H00O), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00C(H00C,H00D), N00E(H00H,H00I), C00G(H00P,H00Q), N00H(H00R,
 H00S), C00J(H00T,H00U), C00K(H00J,H00K), C5(H5A,H5B)
3.c Idealised Me refined as rotating group:
 N00B(H00L,H00M,H00N), N00D(H00E,H00F,H00G)
;
_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
Mn01 Mn 0.333333 0.666667 0.27022(12) 0.0226(4) Uani 1 3 d S T P . .
Mn02 Mn 0.333333 0.666667 0.72996(12) 0.0231(4) Uani 1 3 d S T P . .
Mn03 Mn 0.333333 0.666667 0.50025(17) 0.0250(2) Uani 1 3 d S T P . .
Cl04 Cl 0.26606(10) 0.52817(12) 0.18479(13) 0.0329(5) Uani 1 1 d . . . . .
Cl05 Cl 0.45998(11) 0.72604(11) 0.61118(12) 0.0333(5) Uani 1 1 d . . . . .
Cl06 Cl 0.40056(11) 0.60724(11) 0.38903(12) 0.0324(5) Uani 1 1 d . . . . .
Cl07 Cl 0.40061(10) 0.59533(11) 0.81576(13) 0.0328(5) Uani 1 1 d . . . . .
Cl08 Cl 0.28981(14) 0.33330(17) 0.66692(18) 0.0561(6) Uani 1 1 d . . . . .
Cl09 Cl 0.0000(2) 0.3791(2) 0.3336(4) 0.0538(11) Uani 0.614(3) 1 d . . P A 1
C00A C -0.0133(5) 0.4862(5) 0.6979(6) 0.0437(19) Uani 1 1 d . . . . .
H00A H -0.014224 0.531726 0.732607 0.052 Uiso 1 1 calc R U . . .
H00B H -0.018179 0.441765 0.739189 0.052 Uiso 1 1 calc R U . . .
N00B N 0.1306(4) 0.2505(4) 0.5397(5) 0.0441(17) Uani 1 1 d . . . . .
H00L H 0.087998 0.261882 0.547360 0.053 Uiso 1 1 calc R U . . .
H00M H 0.168226 0.273691 0.585049 0.053 Uiso 1 1 calc R U . . .
H00N H 0.109087 0.193612 0.539310 0.053 Uiso 1 1 calc R U . . .
C00C C -0.0835(5) 0.4500(5) 0.6292(7) 0.055(2) Uani 1 1 d . . . . .
H00C H -0.133943 0.451111 0.651417 0.066 Uiso 1 1 calc R U . . .
H00D H -0.099774 0.390937 0.614464 0.066 Uiso 1 1 calc R U . . .
N00D N -0.0839(4) 0.4634(4) 0.4616(5) 0.0451(18) Uani 1 1 d . . . . .
H00E H -0.067374 0.424986 0.450488 0.054 Uiso 1 1 calc R U . . .
H00F H -0.066401 0.501695 0.416556 0.054 Uiso 1 1 calc R U . . .
H00G H -0.141174 0.436564 0.465593 0.054 Uiso 1 1 calc R U . . .
N00E N 0.0658(4) 0.5203(5) 0.6430(5) 0.062(2) Uani 1 1 d . . . . .
H00H H 0.107646 0.567659 0.669030 0.075 Uiso 1 1 calc R U . . .
H00I H 0.082825 0.481381 0.640182 0.075 Uiso 1 1 calc R U . . .
C00F C 0.1743(3) 0.2871(3) 0.4529(3) 0.0310(11) Uani 1 1 d . . . . .
H00O H 0.222889 0.276757 0.446465 0.037 Uiso 1 1 calc R U . . .
C00G C 0.2079(5) 0.3829(4) 0.4490(6) 0.054(2) Uani 1 1 d . . . . .
H00P H 0.180115 0.399773 0.494696 0.065 Uiso 1 1 calc R U . . .
H00Q H 0.269671 0.414856 0.458984 0.065 Uiso 1 1 calc R U . . .
N00H N 0.1871(5) 0.3990(4) 0.3588(6) 0.061(2) Uani 1 1 d . . . . .
H00R H 0.234337 0.441001 0.332680 0.074 Uiso 1 1 calc R U . . .
H00S H 0.148301 0.416085 0.362463 0.074 Uiso 1 1 calc R U . . .
C00J C 0.1163(5) 0.2496(5) 0.3732(6) 0.054(2) Uani 1 1 d . . . . .
H00T H 0.057586 0.234021 0.388761 0.065 Uiso 1 1 calc R U . . .
H00U H 0.116638 0.198752 0.351202 0.065 Uiso 1 1 calc R U . . .
C00K C 0.0500(4) 0.5405(5) 0.5516(6) 0.051(2) Uani 1 1 d . . . . .
H00J H 0.066587 0.511950 0.506579 0.061 Uiso 1 1 calc R U . . .
H00K H 0.082559 0.602202 0.540941 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1524(5) 0.3199(5) 0.3029(6) 0.048(2) Uani 1 1 d . . . . .
H5A H 0.197524 0.318657 0.267688 0.058 Uiso 1 1 calc R U . . .
H5B H 0.107648 0.315164 0.262044 0.058 Uiso 1 1 calc R U . . .
C6 C -0.0459(3) 0.5078(3) 0.5470(3) 0.0314(11) Uani 1 1 d . . . . .
H6 H -0.055552 0.556852 0.553116 0.038 Uiso 1 1 calc R U . . .
Cl Cl 0.0144(3) 0.3478(3) 0.4998(4) 0.081(2) Uani 0.386(3) 1 d . . P A 2


_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
Mn01 Cl04 2.489(2) 3_565 ?
Mn01 Cl04 2.489(2) . ?
Mn01 Cl04 2.489(2) 2_665 ?
Mn01 Cl06 2.631(2) 3_565 ?
Mn01 Cl06 2.631(2) . ?
Mn01 Cl06 2.631(2) 2_665 ?
Mn02 Cl05 2.631(2) 3_565 ?
Mn02 Cl05 2.631(2) 2_665 ?
Mn02 Cl05 2.631(2) . ?
Mn02 Cl07 2.493(2) . ?
Mn02 Cl07 2.493(2) 2_665 ?
Mn02 Cl07 2.493(2) 3_565 ?
Mn03 Cl05 2.555(2) . ?
Mn03 Cl05 2.555(2) 3_565 ?
Mn03 Cl05 2.555(2) 2_665 ?
Mn03 Cl06 2.558(2) 2_665 ?
Mn03 Cl06 2.558(2) . ?
Mn03 Cl06 2.558(2) 3_565 ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00C 1.486(12) . ?
C00A N00E 1.471(11) . ?
N00B H00L 0.8900 . ?
N00B H00M 0.8900 . ?
N00B H00N 0.8900 . ?
N00B C00F 1.471(8) . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00C C6 1.514(9) . ?
N00D H00E 0.8900 . ?
N00D H00F 0.8900 . ?
N00D H00G 0.8900 . ?
N00D C6 1.462(8) . ?
N00E H00H 0.8900 . ?
N00E H00I 0.8900 . ?
N00E C00K 1.457(10) . ?
C00F H00O 0.9800 . ?
C00F C00G 1.509(8) . ?
C00F C00J 1.487(9) . ?
C00G H00P 0.9700 . ?
C00G H00Q 0.9700 . ?
C00G N00H 1.446(10) . ?
N00H H00R 0.8900 . ?
N00H H00S 0.8900 . ?
N00H C5 1.480(11) . ?
C00J H00T 0.9700 . ?
C00J H00U 0.9700 . ?
C00J C5 1.503(12) . ?
C00K H00J 0.9700 . ?
C00K H00K 0.9700 . ?
C00K C6 1.515(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 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
Cl04 Mn01 Cl04 96.72(9) 3_565 . ?
Cl04 Mn01 Cl04 96.72(9) 3_565 2_665 ?
Cl04 Mn01 Cl04 96.72(9) . 2_665 ?
Cl04 Mn01 Cl06 90.18(6) 3_565 2_665 ?
Cl04 Mn01 Cl06 91.40(6) 3_565 3_565 ?
Cl04 Mn01 Cl06 168.64(10) . 2_665 ?
Cl04 Mn01 Cl06 91.40(6) . . ?
Cl04 Mn01 Cl06 90.18(6) . 3_565 ?
Cl04 Mn01 Cl06 91.40(6) 2_665 2_665 ?
Cl04 Mn01 Cl06 90.18(6) 2_665 . ?
Cl04 Mn01 Cl06 168.64(10) 3_565 . ?
Cl04 Mn01 Cl06 168.64(10) 2_665 3_565 ?
Cl06 Mn01 Cl06 80.61(8) 2_665 . ?
Cl06 Mn01 Cl06 80.61(8) 2_665 3_565 ?
Cl06 Mn01 Cl06 80.61(8) 3_565 . ?
Cl05 Mn02 Cl05 80.62(8) 2_665 . ?
Cl05 Mn02 Cl05 80.62(8) 2_665 3_565 ?
Cl05 Mn02 Cl05 80.62(8) 3_565 . ?
Cl07 Mn02 Cl05 91.46(6) 2_665 . ?
Cl07 Mn02 Cl05 168.74(10) 2_665 3_565 ?
Cl07 Mn02 Cl05 90.24(6) 2_665 2_665 ?
Cl07 Mn02 Cl05 91.46(6) 3_565 2_665 ?
Cl07 Mn02 Cl05 90.24(6) 3_565 3_565 ?
Cl07 Mn02 Cl05 91.46(6) . 3_565 ?
Cl07 Mn02 Cl05 168.74(10) 3_565 . ?
Cl07 Mn02 Cl05 168.74(10) . 2_665 ?
Cl07 Mn02 Cl05 90.24(6) . . ?
Cl07 Mn02 Cl07 96.60(9) 3_565 . ?
Cl07 Mn02 Cl07 96.60(9) 2_665 . ?
Cl07 Mn02 Cl07 96.60(9) 3_565 2_665 ?
Cl05 Mn03 Cl05 83.52(9) 2_665 . ?
Cl05 Mn03 Cl05 83.52(9) 3_565 . ?
Cl05 Mn03 Cl05 83.52(9) 2_665 3_565 ?
Cl05 Mn03 Cl06 176.85(7) 2_665 . ?
Cl05 Mn03 Cl06 176.85(7) . 3_565 ?
Cl05 Mn03 Cl06 94.47(5) . . ?
Cl05 Mn03 Cl06 98.69(5) . 2_665 ?
Cl05 Mn03 Cl06 94.48(5) 2_665 2_665 ?
Cl05 Mn03 Cl06 98.69(5) 2_665 3_565 ?
Cl05 Mn03 Cl06 94.48(5) 3_565 3_565 ?
Cl05 Mn03 Cl06 98.70(5) 3_565 . ?
Cl05 Mn03 Cl06 176.85(7) 3_565 2_665 ?
Cl06 Mn03 Cl06 83.41(9) 2_665 . ?
Cl06 Mn03 Cl06 83.41(9) 3_565 . ?
Cl06 Mn03 Cl06 83.41(9) 2_665 3_565 ?
Mn03 Cl05 Mn02 81.40(7) . . ?
Mn03 Cl06 Mn01 81.48(7) . . ?
H00A C00A H00B 109.0 . . ?
C00C C00A H00A 111.0 . . ?
C00C C00A H00B 111.0 . . ?
N00E C00A H00A 111.0 . . ?
N00E C00A H00B 111.0 . . ?
N00E C00A C00C 103.7(7) . . ?
H00L N00B H00M 109.5 . . ?
H00L N00B H00N 109.5 . . ?
H00M N00B H00N 109.5 . . ?
C00F N00B H00L 109.5 . . ?
C00F N00B H00M 109.5 . . ?
C00F N00B H00N 109.5 . . ?
C00A C00C H00C 110.8 . . ?
C00A C00C H00D 110.8 . . ?
C00A C00C C6 104.8(6) . . ?
H00C C00C H00D 108.9 . . ?
C6 C00C H00C 110.8 . . ?
C6 C00C H00D 110.8 . . ?
H00E N00D H00F 109.5 . . ?
H00E N00D H00G 109.5 . . ?
H00F N00D H00G 109.5 . . ?
C6 N00D H00E 109.5 . . ?
C6 N00D H00F 109.5 . . ?
C6 N00D H00G 109.5 . . ?
C00A N00E H00H 109.6 . . ?
C00A N00E H00I 109.6 . . ?
H00H N00E H00I 108.1 . . ?
C00K N00E C00A 110.1(6) . . ?
C00K N00E H00H 109.6 . . ?
C00K N00E H00I 109.6 . . ?
N00B C00F H00O 108.9 . . ?
N00B C00F C00G 111.1(5) . . ?
N00B C00F C00J 112.9(6) . . ?
C00G C00F H00O 108.9 . . ?
C00J C00F H00O 108.9 . . ?
C00J C00F C00G 105.9(5) . . ?
C00F C00G H00P 110.7 . . ?
C00F C00G H00Q 110.7 . . ?
H00P C00G H00Q 108.8 . . ?
N00H C00G C00F 105.4(6) . . ?
N00H C00G H00P 110.7 . . ?
N00H C00G H00Q 110.7 . . ?
C00G N00H H00R 109.6 . . ?
C00G N00H H00S 109.6 . . ?
C00G N00H C5 110.3(6) . . ?
H00R N00H H00S 108.1 . . ?
C5 N00H H00R 109.6 . . ?
C5 N00H H00S 109.6 . . ?
C00F C00J H00T 110.8 . . ?
C00F C00J H00U 110.8 . . ?
C00F C00J C5 104.8(6) . . ?
H00T C00J H00U 108.9 . . ?
C5 C00J H00T 110.8 . . ?
C5 C00J H00U 110.8 . . ?
N00E C00K H00J 110.6 . . ?
N00E C00K H00K 110.6 . . ?
N00E C00K C6 105.6(6) . . ?
H00J C00K H00K 108.8 . . ?
C6 C00K H00J 110.6 . . ?
C6 C00K H00K 110.6 . . ?
N00H C5 C00J 102.5(7) . . ?
N00H C5 H5A 111.3 . . ?
N00H C5 H5B 111.3 . . ?
C00J C5 H5A 111.3 . . ?
C00J C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C00C C6 C00K 105.0(5) . . ?
C00C C6 H6 108.8 . . ?
N00D C6 C00C 112.9(6) . . ?
N00D C6 C00K 112.2(5) . . ?
N00D C6 H6 108.8 . . ?
C00K C6 H6 108.8 . . ?

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
C00A C00C C6 N00D 151.9(6) . . . . ?
C00A C00C C6 C00K 29.3(8) . . . . ?
C00A N00E C00K C6 -6.5(9) . . . . ?
N00B C00F C00G N00H -137.1(6) . . . . ?
N00B C00F C00J C5 151.5(6) . . . . ?
C00C C00A N00E C00K 24.9(9) . . . . ?
N00E C00A C00C C6 -32.9(8) . . . . ?
N00E C00K C6 C00C -14.1(8) . . . . ?
N00E C00K C6 N00D -137.1(6) . . . . ?
C00F C00G N00H C5 -7.1(9) . . . . ?
C00F C00J C5 N00H -33.1(8) . . . . ?
C00G C00F C00J C5 29.7(8) . . . . ?
C00G N00H C5 C00J 25.1(9) . . . . ?
C00J C00F C00G N00H -14.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
