# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_C4MnCl
_database_code_depnum_ccdc_archive 'CCDC 2281554'
loop_
_audit_author_name
_audit_author_address
'Melanie Rademeyer'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl4 Mn, 2(C4 H10 N O2)'
_chemical_formula_sum            'C8 H20 Cl4 Mn N2 O4'
_chemical_formula_weight         405.00

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'
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'
Cl Cl 0.1484 0.1585 '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'

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

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

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

_cell_length_a                   16.1956(4)
_cell_length_b                   7.1780(2)
_cell_length_c                   7.2126(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.097(2)
_cell_angle_gamma                90
_cell_volume                     825.49(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11705
_cell_measurement_theta_min      3.1070
_cell_measurement_theta_max      30.9280

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             414
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.455
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker kappa, Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15457
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2239
_reflns_number_gt                2097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'Mercury (Macrae et al., 2008)'
_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)+(0.0201P)²+0.3525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         2239
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0502
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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
C1 C 0.23126(8) 0.44531(18) 0.11759(18) 0.0211(3) Uani 1 1 d . . . . .
H1A H 0.233667 0.311111 0.087333 0.025 Uiso 1 1 calc R U . . .
H1B H 0.244207 0.459157 0.256223 0.025 Uiso 1 1 calc R U . . .
C2 C 0.29576(8) 0.5504(2) 0.02927(19) 0.0270(3) Uani 1 1 d . . . . .
H2A H 0.301748 0.678057 0.081908 0.032 Uiso 1 1 calc R U . . .
H2B H 0.275628 0.560844 -0.108081 0.032 Uiso 1 1 calc R U . . .
C3 C 0.38099(9) 0.4553(3) 0.0637(2) 0.0353(4) Uani 1 1 d . . . . .
H3A H 0.372731 0.321625 0.032055 0.042 Uiso 1 1 calc R U . . .
H3B H 0.415305 0.509190 -0.023818 0.042 Uiso 1 1 calc R U . . .
C4 C 0.42954(8) 0.4704(2) 0.26048(19) 0.0232(3) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.500000 0.500000 0.01111(7) Uani 1 2 d S . P . .
O1 O 0.40316(6) 0.54717(15) 0.38826(14) 0.0274(2) Uani 1 1 d . . . . .
O2 O 0.50423(7) 0.39299(18) 0.27896(15) 0.0358(3) Uani 1 1 d . . . . .
Cl1 Cl 0.15491(2) 0.53744(4) 0.56925(4) 0.01779(7) Uani 1 1 d . . . . .
Cl2 Cl 0.01471(2) 0.26675(4) 0.23980(4) 0.01633(7) Uani 1 1 d . . . . .
N1 N 0.14534(7) 0.51808(15) 0.04586(16) 0.0194(2) Uani 1 1 d . . . . .
H1N H 0.132734 0.501206 -0.080999 0.029 Uiso 1 1 calc R U . . .
H2N H 0.143358 0.641716 0.072661 0.029 Uiso 1 1 calc R U . . .
H3N H 0.107496 0.455727 0.102166 0.029 Uiso 1 1 calc R U . . .
H1O H 0.5283(16) 0.410(4) 0.381(3) 0.070(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.4914(16) . ?
C1 C2 1.5164(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.521(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5009(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O1 1.2139(17) . ?
C4 O2 1.3166(16) . ?
Mn1 Cl1 2.4853(3) . ?
Mn1 Cl1 2.4854(3) 3_566 ?
Mn1 Cl2 2.5571(3) . ?
Mn1 Cl2 2.5571(3) 3_566 ?
Mn1 Cl2 2.5632(3) 4_566 ?
Mn1 Cl2 2.5632(3) 2 ?
O2 H1O 0.78(2) . ?
N1 H1N 0.9100 . ?
N1 H2N 0.9100 . ?
N1 H3N 0.9100 . ?

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
N1 C1 C2 110.46(10) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 C3 112.36(13) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 115.60(12) . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
O1 C4 O2 123.65(12) . . ?
O1 C4 C3 123.71(12) . . ?
O2 C4 C3 112.64(12) . . ?
Cl1 Mn1 Cl1 180.0 . 3_566 ?
Cl1 Mn1 Cl2 89.865(9) . . ?
Cl1 Mn1 Cl2 90.135(9) 3_566 . ?
Cl1 Mn1 Cl2 90.135(9) . 3_566 ?
Cl1 Mn1 Cl2 89.865(9) 3_566 3_566 ?
Cl2 Mn1 Cl2 180.000(13) . 3_566 ?
Cl1 Mn1 Cl2 88.512(9) . 4_566 ?
Cl1 Mn1 Cl2 91.488(9) 3_566 4_566 ?
Cl2 Mn1 Cl2 89.801(3) . 4_566 ?
Cl2 Mn1 Cl2 90.199(3) 3_566 4_566 ?
Cl1 Mn1 Cl2 91.488(9) . 2 ?
Cl1 Mn1 Cl2 88.512(9) 3_566 2 ?
Cl2 Mn1 Cl2 90.199(3) . 2 ?
Cl2 Mn1 Cl2 89.801(3) 3_566 2 ?
Cl2 Mn1 Cl2 180.0 4_566 2 ?
C4 O2 H1O 109.1(19) . . ?
Mn1 Cl2 Mn1 167.097(13) . 2_545 ?
C1 N1 H1N 109.5 . . ?
C1 N1 H2N 109.5 . . ?
H1N N1 H2N 109.5 . . ?
C1 N1 H3N 109.5 . . ?
H1N N1 H3N 109.5 . . ?
H2N N1 H3N 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
N1 C1 C2 C3 -167.46(11) . . . . ?
C1 C2 C3 C4 -73.24(18) . . . . ?
C2 C3 C4 O1 2.3(2) . . . . ?
C2 C3 C4 O2 -176.99(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N Cl1 0.91 2.62 3.4709(12) 155.4 1_554 yes
N1 H1N Cl2 0.91 2.86 3.4484(11) 124.0 4_565 yes
N1 H2N Cl1 0.91 2.31 3.1972(11) 164.5 4_575 yes
O2 H1O O1 0.78(2) 1.86(2) 2.6330(14) 173(3) 3_666 yes
N1 H3N Cl2 0.91 2.37 3.2748(11) 174.5 . yes

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_C3MnClH2O
_database_code_depnum_ccdc_archive 'CCDC 2281556'
loop_
_audit_author_name
_audit_author_address
'Melanie Rademeyer'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT110_C3MnClH2O           
;
PROBLEM: ADDSYM Detects Potential Lattice Translation
RESPONSE: Numerous attempts were made to solve the structure in the space
group I2/m,however, these were all unsuccesfull. No additional symmetry 
could be modeled
;
_vrf_PLAT112_C3MnClH2O           
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem 
RESPONSE: Numerous attempts were made to solve the structure in the space
group I2/m,however, these were all unsuccesfull. No additional symmetry 
could be modeled.
;
_vrf_PLAT113_C3MnClH2O           
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/m
RESPONSE: Numerous attempts were made to solve the structure in the space
group I2/m,however, these were all unsuccesfull. No additional symmetry 
could be modeled.
;
# 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         'Cl4 H4 Mn O2, 2(C3 H8 N O2)'
_chemical_formula_sum            'C6 H20 Cl4 Mn N2 O6'
_chemical_formula_weight         412.98

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.3208(14)
_cell_length_b                   7.0794(4)
_cell_length_c                   11.1440(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.916(2)
_cell_angle_gamma                90
_cell_volume                     1600.49(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      26.65

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.265
_exptl_absorpt_coefficient_mu    1.511
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3167
_exptl_absorpt_correction_T_max  0.4778
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker kappa, Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19734
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         26.650
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1665
_reflns_number_gt                1559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae  et al., 2008)'
_computing_publication_material  'Mercury (Macrae  et al., 2008)'
_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)+(0.0244P)²+0.8098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         1665
_refine_ls_number_parameters     125
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0458
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.159
_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 0.500000 0.500000 0.500000 0.00931(8) Uani 1 2 d S . P . .
Cl1 Cl 0.56962(2) 0.71513(4) 0.40583(3) 0.01352(9) Uani 1 1 d . . . . .
O1 O 0.42229(5) 0.44876(13) 0.31721(8) 0.01295(18) Uani 1 1 d . . . . .
N1 N 0.08440(5) 0.53021(17) 0.19525(11) 0.0140(2) Uani 1 1 d . . . . .
C1 C 0.15647(6) 0.49795(19) 0.22207(12) 0.0165(3) Uani 1 1 d . . . . .
Cl2 Cl 0.43976(2) 0.77358(4) 0.54835(3) 0.01360(9) Uani 1 1 d . . . . .
O2 O 0.29335(5) 0.47993(16) 0.30970(10) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.19360(6) 0.5498(2) 0.35638(13) 0.0174(3) Uani 1 1 d . . . . .
O3 O 0.29407(5) 0.48278(18) 0.51022(10) 0.0342(3) Uani 1 1 d . . . . .
H3 H 0.333973 0.455077 0.523965 0.051 Uiso 1 1 calc R U . . .
C3 C 0.26538(6) 0.50056(18) 0.38807(13) 0.0180(3) Uani 1 1 d . . . . .
H1 H 0.4283(10) 0.502(2) 0.2564(19) 0.033(5) Uiso 1 1 d . U . . .
H1A H 0.1696(8) 0.576(2) 0.1599(16) 0.027(4) Uiso 1 1 d . . . . .
H1B H 0.1608(8) 0.363(3) 0.2058(14) 0.026(4) Uiso 1 1 d . . . . .
H1C H 0.0692(9) 0.467(3) 0.2487(18) 0.033(5) Uiso 1 1 d . . . . .
H1D H 0.0646(9) 0.488(2) 0.1194(18) 0.022(4) Uiso 1 1 d . . . . .
H1E H 0.0759(8) 0.645(3) 0.1991(15) 0.025(4) Uiso 1 1 d . . . . .
H2 H 0.3856(10) 0.467(2) 0.3163(18) 0.033(5) Uiso 1 1 d . U . . .
H2A H 0.1911(8) 0.679(3) 0.3684(15) 0.028(4) Uiso 1 1 d . . . . .
H2B H 0.1773(9) 0.491(2) 0.4114(18) 0.029(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.2248(9) . ?
Mn1 O1 2.2248(9) 5_666 ?
Mn1 Cl2 2.4732(3) . ?
Mn1 Cl2 2.4732(3) 5_666 ?
Mn1 Cl1 2.5657(3) 5_666 ?
Mn1 Cl1 2.5657(3) . ?
O1 H1 0.82(2) . ?
O1 H2 0.79(2) . ?
N1 C1 1.4901(16) . ?
N1 H1C 0.88(2) . ?
N1 H1D 0.874(19) . ?
N1 H1E 0.834(19) . ?
C1 C2 1.5076(18) . ?
C1 H1A 0.992(17) . ?
C1 H1B 0.982(18) . ?
O2 C3 1.2082(17) . ?
C2 C3 1.5022(18) . ?
C2 H2A 0.929(18) . ?
C2 H2B 0.894(19) . ?
O3 C3 1.3156(17) . ?
O3 H3 0.8400 . ?

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
O1 Mn1 O1 180.00(4) . 5_666 ?
O1 Mn1 Cl2 92.11(2) . . ?
O1 Mn1 Cl2 87.89(2) 5_666 . ?
O1 Mn1 Cl2 87.89(2) . 5_666 ?
O1 Mn1 Cl2 92.11(2) 5_666 5_666 ?
Cl2 Mn1 Cl2 180.0 . 5_666 ?
O1 Mn1 Cl1 85.19(3) . 5_666 ?
O1 Mn1 Cl1 94.81(3) 5_666 5_666 ?
Cl2 Mn1 Cl1 88.350(10) . 5_666 ?
Cl2 Mn1 Cl1 91.651(10) 5_666 5_666 ?
O1 Mn1 Cl1 94.81(3) . . ?
O1 Mn1 Cl1 85.19(3) 5_666 . ?
Cl2 Mn1 Cl1 91.650(10) . . ?
Cl2 Mn1 Cl1 88.349(10) 5_666 . ?
Cl1 Mn1 Cl1 180.0 5_666 . ?
Mn1 O1 H1 114.8(13) . . ?
Mn1 O1 H2 116.1(14) . . ?
H1 O1 H2 108.6(19) . . ?
C1 N1 H1C 110.9(12) . . ?
C1 N1 H1D 107.6(11) . . ?
H1C N1 H1D 108.0(16) . . ?
C1 N1 H1E 111.5(11) . . ?
H1C N1 H1E 109.2(16) . . ?
H1D N1 H1E 109.7(14) . . ?
N1 C1 C2 110.85(11) . . ?
N1 C1 H1A 105.6(9) . . ?
C2 C1 H1A 112.5(9) . . ?
N1 C1 H1B 105.1(9) . . ?
C2 C1 H1B 111.7(9) . . ?
H1A C1 H1B 110.7(13) . . ?
C3 C2 C1 111.26(11) . . ?
C3 C2 H2A 107.1(10) . . ?
C1 C2 H2A 110.3(10) . . ?
C3 C2 H2B 108.3(11) . . ?
C1 C2 H2B 111.8(11) . . ?
H2A C2 H2B 107.8(14) . . ?
C3 O3 H3 109.5 . . ?
O2 C3 O3 124.11(13) . . ?
O2 C3 C2 123.49(12) . . ?
O3 C3 C2 112.41(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 174.58(11) . . . . ?
C1 C2 C3 O2 21.7(2) . . . . ?
C1 C2 C3 O3 -158.34(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H2 O2 0.79(2) 1.95(2) 2.7335(14) 173.1(18) . yes
O3 H3 Cl1 0.84 2.30 3.1003(11) 158.8 5_666 yes
O1 H1 Cl1 0.82(2) 2.36(2) 3.1666(10) 166.2(17) 2_655 yes
N1 H1D Cl2 0.874(19) 2.385(18) 3.1741(12) 150.2(14) 4_545 yes
N1 H1E Cl2 0.834(19) 2.929(16) 3.3186(11) 110.8(13) 8_465 yes
N1 H1E O1 0.834(19) 2.162(19) 2.9677(15) 162.3(15) 4 yes
N1 H1C Cl1 0.88(2) 2.495(19) 3.3221(12) 156.0(16) 3_445 yes
O1 H1 Cl1 0.82(2) 2.36(2) 3.1666(10) 166.2(17) 2_655 yes
N1 H1C Cl1 0.88(2) 2.495(19) 3.3221(12) 156.0(16) 3_445 yes
N1 H1D Cl2 0.874(19) 2.385(18) 3.1741(12) 150.2(14) 4_545 yes
N1 H1E O1 0.834(19) 2.162(19) 2.9677(15) 162.3(15) 4 yes
N1 H1E Cl2 0.834(19) 2.929(16) 3.3186(11) 110.8(13) 8_465 yes
O1 H2 O2 0.79(2) 1.95(2) 2.7335(14) 173.1(18) . yes
O3 H3 Cl1 0.84 2.30 3.1003(11) 158.8 5_666 yes
O3 H3 Cl1 0.84 2.30 3.1003(11) 158.8 5_666 yes
O1 H1 Cl1 0.82(2) 2.36(2) 3.1666(10) 166.2(17) 2_655 yes
N1 H1C Cl1 0.88(2) 2.495(19) 3.3221(12) 156.0(16) 3_445 yes
N1 H1D Cl2 0.874(19) 2.385(18) 3.1741(12) 150.2(14) 4_545 yes
N1 H1E O1 0.834(19) 2.162(19) 2.9677(15) 162.3(15) 4 yes
N1 H1E Cl2 0.834(19) 2.929(16) 3.3186(11) 110.8(13) 8_465 yes
O1 H2 O2 0.79(2) 1.95(2) 2.7335(14) 173.1(18) . yes

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_C5MnClH2O
_database_code_depnum_ccdc_archive 'CCDC 2281557'
loop_
_audit_author_name
_audit_author_address
'Melanie Rademeyer'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;

_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(C5 H12 N O2), Cl4 H4 Mn O2'
_chemical_formula_sum            'C10 H28 Cl4 Mn N2 O6'
_chemical_formula_weight         469.08

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9046(4)
_cell_length_b                   7.8188(5)
_cell_length_c                   11.5638(7)
_cell_angle_alpha                91.740(2)
_cell_angle_beta                 99.872(2)
_cell_angle_gamma                104.651(2)
_cell_volume                     507.33(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      26.46

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             243
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    1.202
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker kappa, Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14955
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.701
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2113
_reflns_number_gt                1927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae  et al., 2008)'
_computing_publication_material  'Mercury (Macrae  et al., 2008)'
_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)+(0.0194P)²+0.2016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         2113
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0476
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.500000 0.000000 0.01362(8) Uani 1 2 d S . P . .
Cl1 Cl 0.75066(6) 0.33951(4) 0.13886(3) 0.01735(8) Uani 1 1 d . . . . .
Cl2 Cl 0.77044(5) 0.79601(4) 0.08079(3) 0.01778(9) Uani 1 1 d . . . . .
O1 O 0.2906(2) 0.53492(14) 0.13344(9) 0.0180(2) Uani 1 1 d . . . . .
O3 O 0.9138(2) 0.60274(17) 0.35947(10) 0.0319(3) Uani 1 1 d . . . . .
O2 O 0.53703(18) 0.60617(14) 0.36126(9) 0.0239(2) Uani 1 1 d . . . . .
N1 N 0.6689(2) 1.05711(17) 0.86960(10) 0.0173(2) Uani 1 1 d . . . . .
C5 C 0.7447(3) 0.64109(18) 0.40885(12) 0.0189(3) Uani 1 1 d . . . . .
C4 C 0.8367(3) 0.7278(2) 0.53104(12) 0.0214(3) Uani 1 1 d . . . . .
H4A H 0.998531 0.806227 0.534301 0.026 Uiso 1 1 calc R U . . .
H4B H 0.850303 0.634953 0.586205 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6808(3) 0.83615(19) 0.57190(12) 0.0192(3) Uani 1 1 d . . . . .
H3A H 0.513401 0.763632 0.557239 0.023 Uiso 1 1 calc R U . . .
H3B H 0.688310 0.941048 0.525417 0.023 Uiso 1 1 calc R U . . .
C2 C 0.7581(3) 0.89737(19) 0.70213(12) 0.0198(3) Uani 1 1 d . . . . .
H2A H 0.739249 0.792619 0.749124 0.024 Uiso 1 1 calc R U . . .
H2B H 0.928616 0.962843 0.717992 0.024 Uiso 1 1 calc R U . . .
C1 C 0.6124(2) 1.01587(19) 0.73952(12) 0.0183(3) Uani 1 1 d . . . . .
H1B H 0.646515 1.127554 0.699891 0.022 Uiso 1 1 calc R U . . .
H1A H 0.440716 0.956074 0.714990 0.022 Uiso 1 1 calc R U . . .
H3 H 0.860(4) 0.543(3) 0.298(2) 0.048(6) Uiso 1 1 d . . . . .
H1E H 0.821(4) 1.118(3) 0.8926(16) 0.037(5) Uiso 1 1 d . . . . .
H1D H 0.645(3) 0.955(2) 0.9065(15) 0.027(4) Uiso 1 1 d . . . . .
H1C H 0.577(3) 1.121(2) 0.8907(15) 0.029(5) Uiso 1 1 d . . . . .
H1 H 0.164(4) 0.484(3) 0.1278(18) 0.041(6) Uiso 1 1 d . . . . .
H2 H 0.362(3) 0.543(2) 0.2037(18) 0.035(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1872(10) 2_665 ?
Mn1 O1 2.1873(10) . ?
Mn1 Cl2 2.5034(3) 2_665 ?
Mn1 Cl2 2.5034(3) . ?
Mn1 Cl1 2.5672(3) 2_665 ?
Mn1 Cl1 2.5672(3) . ?
O1 H1 0.74(2) . ?
O1 H2 0.84(2) . ?
O3 C5 1.3227(18) . ?
O3 H3 0.80(2) . ?
O2 C5 1.2127(17) . ?
N1 C1 1.4907(17) . ?
N1 H1E 0.89(2) . ?
N1 H1D 0.909(19) . ?
N1 H1C 0.885(19) . ?
C5 C4 1.4978(19) . ?
C4 C3 1.5196(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 C2 1.5217(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 C1 1.5138(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?

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
O1 Mn1 O1 180.0 2_665 . ?
O1 Mn1 Cl2 86.11(3) 2_665 2_665 ?
O1 Mn1 Cl2 93.90(3) . 2_665 ?
O1 Mn1 Cl2 93.89(3) 2_665 . ?
O1 Mn1 Cl2 86.10(3) . . ?
Cl2 Mn1 Cl2 180.000(14) 2_665 . ?
O1 Mn1 Cl1 91.99(3) 2_665 2_665 ?
O1 Mn1 Cl1 88.01(3) . 2_665 ?
Cl2 Mn1 Cl1 91.374(11) 2_665 2_665 ?
Cl2 Mn1 Cl1 88.625(11) . 2_665 ?
O1 Mn1 Cl1 88.01(3) 2_665 . ?
O1 Mn1 Cl1 91.99(3) . . ?
Cl2 Mn1 Cl1 88.626(11) 2_665 . ?
Cl2 Mn1 Cl1 91.375(11) . . ?
Cl1 Mn1 Cl1 180.000(11) 2_665 . ?
Mn1 O1 H1 121.3(16) . . ?
Mn1 O1 H2 115.5(13) . . ?
H1 O1 H2 111(2) . . ?
C5 O3 H3 112.0(16) . . ?
C1 N1 H1E 110.6(12) . . ?
C1 N1 H1D 109.9(11) . . ?
H1E N1 H1D 108.3(16) . . ?
C1 N1 H1C 110.0(11) . . ?
H1E N1 H1C 108.7(16) . . ?
H1D N1 H1C 109.4(16) . . ?
O2 C5 O3 123.60(13) . . ?
O2 C5 C4 123.79(13) . . ?
O3 C5 C4 112.59(12) . . ?
C5 C4 C3 113.72(11) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C3 C2 111.99(11) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C1 C2 C3 111.36(11) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C1 C2 110.89(11) . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1B C1 H1A 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
O2 C5 C4 C3 -24.1(2) . . . . ?
O3 C5 C4 C3 157.43(13) . . . . ?
C5 C4 C3 C2 170.93(12) . . . . ?
C4 C3 C2 C1 175.96(12) . . . . ?
C3 C2 C1 N1 173.10(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H2 O2 0.84(2) 1.92(2) 2.7486(15) 170.1(18) . yes
O3 H3 Cl1 0.80(2) 2.29(2) 3.0835(12) 169(2) . yes
N1 H1E Cl2 0.89(2) 2.30(2) 3.1612(13) 162.6(16) 2_776 yes
N1 H1D Cl1 0.909(19) 2.795(18) 3.4316(14) 128.1(13) 2_666 yes
N1 H1D Cl2 0.909(19) 2.502(18) 3.3033(13) 147.3(14) 1_556 yes
N1 H1C Cl2 0.885(19) 2.370(19) 3.2178(13) 160.3(15) 2_676 yes
N1 H1C O1 0.885(19) 2.640(18) 3.1396(17) 116.7(14) 2_676 yes
O1 H1 Cl1 0.74(2) 2.45(2) 3.1799(11) 171(2) 1_455 yes
N1 H1E Cl2 0.89(2) 2.30(2) 3.1612(13) 162.6(16) 2_776 yes
N1 H1D Cl1 0.909(19) 2.795(18) 3.4316(14) 128.1(13) 2_666 yes
N1 H1D Cl2 0.909(19) 2.502(18) 3.3033(13) 147.3(14) 1_556 yes
N1 H1C Cl2 0.885(19) 2.370(19) 3.2178(13) 160.3(15) 2_676 yes
N1 H1C O1 0.885(19) 2.640(18) 3.1396(17) 116.7(14) 2_676 yes
O1 H1 Cl1 0.74(2) 2.45(2) 3.1799(11) 171(2) 1_455 yes
O1 H2 O2 0.84(2) 1.92(2) 2.7486(15) 170.1(18) . yes
C4 H4B O3 0.99 2.62 3.4549(18) 141.9 2_766 yes
C2 H2B Cl2 0.99 2.96 3.6961(14) 132.2 2_776 yes
C1 H1B O2 0.99 2.64 3.4706(17) 141.4 2_676 yes
O3 H3 Cl1 0.80(2) 2.29(2) 3.0835(12) 169(2) . yes
N1 H1E Cl2 0.89(2) 2.30(2) 3.1612(13) 162.6(16) 2_776 yes
N1 H1D Cl1 0.909(19) 2.795(18) 3.4316(14) 128.1(13) 2_666 yes
N1 H1D Cl2 0.909(19) 2.502(18) 3.3033(13) 147.3(14) 1_556 yes
N1 H1C Cl2 0.885(19) 2.370(19) 3.2178(13) 160.3(15) 2_676 yes
N1 H1C O1 0.885(19) 2.640(18) 3.1396(17) 116.7(14) 2_676 yes
O1 H1 Cl1 0.74(2) 2.45(2) 3.1799(11) 171(2) 1_455 yes
O1 H2 O2 0.84(2) 1.92(2) 2.7486(15) 170.1(18) . yes

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_C6MnCl
_database_code_depnum_ccdc_archive 'CCDC 2281555'
loop_
_audit_author_name
_audit_author_address
'Melanie Rademeyer'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl4 Mn, 2(C6 H14 N O2)'
_chemical_formula_sum            'C12 H28 Cl4 Mn N2 O4'
_chemical_formula_weight         461.10

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.13700(10)
_cell_length_b                   7.26640(10)
_cell_length_c                   19.6318(4)
_cell_angle_alpha                85.695(2)
_cell_angle_beta                 87.366(2)
_cell_angle_gamma                88.660(2)
_cell_volume                     1013.96(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4140
_cell_measurement_theta_min      2.7900
_cell_measurement_theta_max      31.2460

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    1.195
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29420
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4138
_reflns_number_gt                3762
_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae  et al., 2008)'
_computing_publication_material  'Mercury (Macrae  et al., 2008)'
_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)+(0.0161P)²+1.2399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         4138
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_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
C1 C 0.5517(3) 1.0949(3) 0.81356(10) 0.0197(4) Uani 1 1 d . . . . .
H1A H 0.690533 1.096277 0.810108 0.024 Uiso 1 1 calc R U . . .
H1B H 0.504732 1.224262 0.808425 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4809(3) 0.9894(3) 0.75674(10) 0.0225(4) Uani 1 1 d . . . . .
H2A H 0.342001 0.994817 0.758541 0.027 Uiso 1 1 calc R U . . .
H2B H 0.520920 0.858222 0.763724 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5541(4) 1.0671(3) 0.68683(11) 0.0272(5) Uani 1 1 d . . . . .
H3A H 0.692734 1.070162 0.686472 0.033 Uiso 1 1 calc R U . . .
H3B H 0.506807 1.195789 0.678892 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4961(4) 0.9557(3) 0.62834(11) 0.0294(5) Uani 1 1 d . . . . .
H4A H 0.357923 0.945081 0.630386 0.035 Uiso 1 1 calc R U . . .
H4B H 0.533650 1.022128 0.584115 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5860(3) 0.7631(3) 0.63191(10) 0.0241(4) Uani 1 1 d . . . . .
H5A H 0.723604 0.774819 0.633532 0.029 Uiso 1 1 calc R U . . .
H5B H 0.541590 0.695086 0.674997 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5448(3) 0.6518(3) 0.57329(10) 0.0232(4) Uani 1 1 d . . . . .
C7 C 1.0634(3) 0.4749(3) 0.81534(10) 0.0198(4) Uani 1 1 d . . . . .
H7A H 1.020857 0.348203 0.810109 0.024 Uiso 1 1 calc R U . . .
H7B H 1.202218 0.471677 0.814951 0.024 Uiso 1 1 calc R U . . .
C8 C 0.9987(4) 0.6026(3) 0.75619(10) 0.0262(5) Uani 1 1 d . . . . .
H8A H 1.025921 0.731517 0.764848 0.031 Uiso 1 1 calc R U . . .
H8B H 0.861246 0.592959 0.753152 0.031 Uiso 1 1 calc R U . . .
C9 C 1.0948(4) 0.5566(3) 0.68828(11) 0.0289(5) Uani 1 1 d . . . . .
H9A H 1.069178 0.659088 0.653602 0.035 Uiso 1 1 calc R U . . .
H9B H 1.232059 0.550127 0.693838 0.035 Uiso 1 1 calc R U . . .
C10 C 1.0351(3) 0.3769(3) 0.66112(10) 0.0223(4) Uani 1 1 d . . . . .
H10A H 1.078332 0.270959 0.691494 0.027 Uiso 1 1 calc R U . . .
H10B H 0.896521 0.374269 0.660708 0.027 Uiso 1 1 calc R U . . .
C11 C 1.1184(4) 0.3604(3) 0.58914(11) 0.0282(5) Uani 1 1 d . . . . .
H11A H 1.086636 0.475108 0.561257 0.034 Uiso 1 1 calc R U . . .
H11B H 1.256701 0.353502 0.591459 0.034 Uiso 1 1 calc R U . . .
C12 C 1.0583(3) 0.2004(3) 0.55249(11) 0.0240(4) Uani 1 1 d . . . . .
Cl1 Cl 0.02992(7) 0.98376(6) 0.87361(2) 0.01693(10) Uani 1 1 d . . . . .
Cl2 Cl 0.27161(6) 0.77018(6) 1.01278(2) 0.01554(10) Uani 1 1 d . . . . .
Cl3 Cl -0.22946(6) 0.72515(6) 1.01211(2) 0.01462(10) Uani 1 1 d . . . . .
Cl4 Cl 0.53114(7) 0.56639(6) 0.87302(2) 0.01660(10) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 1.000000 1.000000 0.01123(9) Uani 1 2 d S . P . .
Mn2 Mn 0.500000 0.500000 1.000000 0.01111(9) Uani 1 2 d S . P . .
N1 N 0.4889(2) 1.0100(2) 0.88191(8) 0.0180(3) Uani 1 1 d . . . . .
H1N H 0.361573 1.018011 0.886614 0.022 Uiso 1 1 calc R U . . .
H2N H 0.540290 1.070763 0.915142 0.022 Uiso 1 1 calc R U . . .
H3N H 0.526356 0.889219 0.885767 0.022 Uiso 1 1 calc R U . . .
N2 N 0.9871(2) 0.5381(2) 0.88179(8) 0.0176(3) Uani 1 1 d . . . . .
H4N H 1.020585 0.656868 0.885483 0.021 Uiso 1 1 calc R U . . .
H5N H 1.034387 0.464649 0.916775 0.021 Uiso 1 1 calc R U . . .
H6N H 0.859813 0.531281 0.883665 0.021 Uiso 1 1 calc R U . . .
O1 O 0.4509(2) 0.7087(2) 0.52539(8) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.6190(2) 0.4836(2) 0.57908(8) 0.0282(3) Uani 1 1 d . . . . .
H1O H 0.590689 0.426168 0.545554 0.042 Uiso 1 1 calc R U . . .
O3 O 1.0828(3) 0.2170(2) 0.48746(8) 0.0414(5) Uani 1 1 d . . . . .
O4 O 0.9911(3) 0.0605(2) 0.58407(8) 0.0354(4) Uani 1 1 d . . . . .
H2O H 1.072393 0.126500 0.462500 0.050 Uiso 1 1 d . 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
C1 N1 1.489(2) . ?
C1 C2 1.512(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.519(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.531(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.524(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.498(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O1 1.221(3) . ?
C6 O2 1.319(3) . ?
C7 N2 1.491(2) . ?
C7 C8 1.513(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.494(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.244(3) . ?
C12 O3 1.278(3) . ?
Cl1 Mn1 2.4920(4) . ?
Cl2 Mn1 2.5377(4) . ?
Cl2 Mn2 2.5419(4) . ?
Cl3 Mn2 2.5903(4) 1_455 ?
Cl3 Mn1 2.6025(4) . ?
Cl4 Mn2 2.5040(4) . ?
N1 H1N 0.9100 . ?
N1 H2N 0.9100 . ?
N1 H3N 0.9100 . ?
N2 H4N 0.9100 . ?
N2 H5N 0.9100 . ?
N2 H6N 0.9100 . ?
O2 H1O 0.8400 . ?
O3 H2O 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.22(16) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 111.82(17) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 113.31(18) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 111.90(19) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 114.36(18) . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O1 C6 O2 123.03(19) . . ?
O1 C6 C5 124.1(2) . . ?
O2 C6 C5 112.91(18) . . ?
N2 C7 C8 110.82(16) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 112.06(19) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 115.16(18) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 110.09(17) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 116.82(18) . . ?
C12 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
O4 C12 O3 123.1(2) . . ?
O4 C12 C11 121.42(19) . . ?
O3 C12 C11 115.49(19) . . ?
Mn1 Cl2 Mn2 164.43(2) . . ?
Mn2 Cl3 Mn1 165.59(2) 1_455 . ?
Cl1 Mn1 Cl1 180.0 . 2_577 ?
Cl1 Mn1 Cl2 90.589(15) . 2_577 ?
Cl1 Mn1 Cl2 89.411(15) 2_577 2_577 ?
Cl1 Mn1 Cl2 89.412(15) . . ?
Cl1 Mn1 Cl2 90.588(15) 2_577 . ?
Cl2 Mn1 Cl2 180.0 2_577 . ?
Cl1 Mn1 Cl3 91.331(15) . . ?
Cl1 Mn1 Cl3 88.669(15) 2_577 . ?
Cl2 Mn1 Cl3 91.115(14) 2_577 . ?
Cl2 Mn1 Cl3 88.885(14) . . ?
Cl1 Mn1 Cl3 88.669(15) . 2_577 ?
Cl1 Mn1 Cl3 91.331(15) 2_577 2_577 ?
Cl2 Mn1 Cl3 88.885(14) 2_577 2_577 ?
Cl2 Mn1 Cl3 91.115(14) . 2_577 ?
Cl3 Mn1 Cl3 180.0 . 2_577 ?
Cl4 Mn2 Cl4 180.00(2) . 2_667 ?
Cl4 Mn2 Cl2 88.039(15) . 2_667 ?
Cl4 Mn2 Cl2 91.961(15) 2_667 2_667 ?
Cl4 Mn2 Cl2 91.962(15) . . ?
Cl4 Mn2 Cl2 88.038(15) 2_667 . ?
Cl2 Mn2 Cl2 180.0 2_667 . ?
Cl4 Mn2 Cl3 88.768(15) . 1_655 ?
Cl4 Mn2 Cl3 91.232(15) 2_667 1_655 ?
Cl2 Mn2 Cl3 91.923(14) 2_667 1_655 ?
Cl2 Mn2 Cl3 88.076(14) . 1_655 ?
Cl4 Mn2 Cl3 91.232(15) . 2_567 ?
Cl4 Mn2 Cl3 88.768(15) 2_667 2_567 ?
Cl2 Mn2 Cl3 88.077(14) 2_667 2_567 ?
Cl2 Mn2 Cl3 91.924(14) . 2_567 ?
Cl3 Mn2 Cl3 180.0 1_655 2_567 ?
C1 N1 H1N 109.5 . . ?
C1 N1 H2N 109.5 . . ?
H1N N1 H2N 109.5 . . ?
C1 N1 H3N 109.5 . . ?
H1N N1 H3N 109.5 . . ?
H2N N1 H3N 109.5 . . ?
C7 N2 H4N 109.5 . . ?
C7 N2 H5N 109.5 . . ?
H4N N2 H5N 109.5 . . ?
C7 N2 H6N 109.5 . . ?
H4N N2 H6N 109.5 . . ?
H5N N2 H6N 109.5 . . ?
C6 O2 H1O 109.5 . . ?
C12 O3 H2O 123.0 . . ?

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
N1 C1 C2 C3 -176.38(18) . . . . ?
C1 C2 C3 C4 176.07(19) . . . . ?
C2 C3 C4 C5 -66.3(3) . . . . ?
C3 C4 C5 C6 -176.08(19) . . . . ?
C4 C5 C6 O1 1.4(3) . . . . ?
C4 C5 C6 O2 -177.73(19) . . . . ?
N2 C7 C8 C9 172.45(18) . . . . ?
C7 C8 C9 C10 70.4(3) . . . . ?
C8 C9 C10 C11 171.9(2) . . . . ?
C9 C10 C11 C12 -174.3(2) . . . . ?
C10 C11 C12 O4 -20.8(3) . . . . ?
C10 C11 C12 O3 160.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N Cl1 0.91 2.41 3.2978(18) 164.2 . yes
N1 H3N Cl4 0.91 2.38 3.2473(17) 160.1 . yes
N2 H6N Cl4 0.91 2.37 3.2677(18) 168.6 . yes
N1 H1N Cl3 0.91 2.94 3.3972(17) 113.0 2_577 yes
N1 H2N Cl2 0.91 2.37 3.2705(17) 168.6 2_677 yes
N2 H4N Cl1 0.91 2.37 3.2513(17) 162.6 1_655 yes
N2 H5N Cl3 0.91 2.36 3.2507(17) 164.7 2_667 yes
O2 H1O O1 0.84 1.80 2.639(2) 174.9 2_666 yes
O3 H2O O3 0.86000 2.840 3.387(3) 123.11(10) 2_756 yes
O3 H2O O4 0.86000 1.770 2.619(2) 169.93(15) 2_756 yes

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.064

