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

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

data_x1
_database_code_depnum_ccdc_archive 'CCDC 2418218'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Qufu Normal University
China
;
_audit_update_record             
;
2025-01-18 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_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        C5H18Cl4MnN2O2
_chemical_formula_moiety         'Cl4 H4 Mn O2, C5 H14 N2'
_chemical_formula_sum            'C5 H18 Cl4 Mn N2 O2'
_chemical_formula_weight         334.95
_chemical_absolute_configuration R
_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'
O O 0.0106 0.0060 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.6660(5)
_cell_length_b                   6.4956(4)
_cell_length_c                   12.0646(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.666(2)
_cell_angle_gamma                90
_cell_volume                     665.10(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6402
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      30.465
_cell_measurement_theta_min      2.657
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.7518.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9496
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.673
_reflns_Friedel_fraction_full    0.835
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                3417
_reflns_number_total             3667
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.290
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 1266 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(9)
_refine_ls_extinction_coef       0.058(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   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.030
_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)+(0.0232P)²+0.0621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0518
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O006(H00O,H00P), O007(H00Q,H00R)
2.b Ternary CH refined with riding coordinates:
 C00D(H00K)
2.c Secondary CH2 refined with riding coordinates:
 N008(H00A,H00B), N009(H00C,H00D), C00A(H00E,H00F), C00B(H00G,H00H), C00C(H00I,
 H00J)
2.d Idealised Me refined as rotating group:
 C00E(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   mixed
_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 0.92120(4) 0.37704(7) 0.23573(3) 0.02390(8) Uani 1 1 d . . . . .
Cl02 Cl 0.88003(7) 0.05278(8) 0.10704(5) 0.03187(14) Uani 1 1 d . . . . .
Cl03 Cl 0.62672(6) 0.42546(9) 0.19230(5) 0.03385(14) Uani 1 1 d . . . . .
Cl04 Cl 0.95044(8) 0.69168(9) 0.36452(5) 0.03485(14) Uani 1 1 d . . . . .
Cl05 Cl 1.21638(7) 0.33791(10) 0.27486(7) 0.0487(2) Uani 1 1 d . . . . .
O006 O 0.9048(2) 0.1654(3) 0.37325(13) 0.0319(4) Uani 1 1 d . . . . .
H00O H 0.945288 0.049744 0.361368 0.048 Uiso 1 1 d R U . . .
H00P H 0.962858 0.208894 0.434558 0.048 Uiso 1 1 d R U . . .
O007 O 0.9316(2) 0.5760(3) 0.09076(15) 0.0416(4) Uani 1 1 d . . . . .
H00Q H 0.943591 0.705991 0.111647 0.062 Uiso 1 1 d R U . . .
H00R H 1.017237 0.550879 0.064266 0.062 Uiso 1 1 d R U . . .
N008 N 0.2687(2) 0.8587(4) 0.25887(15) 0.0281(4) Uani 1 1 d . . . . .
H00A H 0.190494 0.779586 0.271966 0.034 Uiso 1 1 calc R U . . .
H00B H 0.238786 0.989400 0.261146 0.034 Uiso 1 1 calc R U . . .
N009 N 0.5770(2) 0.9025(4) 0.21055(16) 0.0329(4) Uani 1 1 d . . . . .
H00C H 0.605768 0.771325 0.208240 0.039 Uiso 1 1 calc R U . . .
H00D H 0.655783 0.980428 0.197345 0.039 Uiso 1 1 calc R U . . .
C00A C 0.5473(2) 0.9501(4) 0.32464(18) 0.0282(5) Uani 1 1 d . . . . .
H00E H 0.522599 1.095156 0.328860 0.034 Uiso 1 1 calc R U . . .
H00F H 0.641716 0.922016 0.381086 0.034 Uiso 1 1 calc R U . . .
C00B C 0.2987(3) 0.8120(4) 0.14413(18) 0.0336(5) Uani 1 1 d . . . . .
H00G H 0.204738 0.841316 0.087516 0.040 Uiso 1 1 calc R U . . .
H00H H 0.323189 0.666967 0.139274 0.040 Uiso 1 1 calc R U . . .
C00C C 0.4344(3) 0.9401(4) 0.12092(19) 0.0355(5) Uani 1 1 d . . . . .
H00I H 0.456166 0.903896 0.047579 0.043 Uiso 1 1 calc R U . . .
H00J H 0.406733 1.084860 0.119548 0.043 Uiso 1 1 calc R U . . .
C00D C 0.4124(2) 0.8228(4) 0.34979(17) 0.0264(4) Uani 1 1 d . . . . .
H00K H 0.440962 0.676732 0.350398 0.032 Uiso 1 1 calc R U . . .
C00E C 0.3764(3) 0.8797(5) 0.46421(19) 0.0431(6) Uani 1 1 d . . . . .
H00L H 0.336658 1.018008 0.461393 0.065 Uiso 1 1 calc R U . . .
H00M H 0.470917 0.870220 0.521305 0.065 Uiso 1 1 calc R U . . .
H00N H 0.298737 0.786886 0.482122 0.065 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 Cl02 2.5981(7) . ?
Mn01 Cl03 2.5189(6) . ?
Mn01 Cl04 2.5488(7) . ?
Mn01 Cl05 2.5185(6) . ?
Mn01 O006 2.1811(17) . ?
Mn01 O007 2.1913(18) . ?
O006 H00O 0.8534 . ?
O006 H00P 0.8540 . ?
O007 H00Q 0.8812 . ?
O007 H00R 0.8805 . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 C00B 1.490(3) . ?
N008 C00D 1.502(3) . ?
N009 H00C 0.8900 . ?
N009 H00D 0.8900 . ?
N009 C00A 1.483(3) . ?
N009 C00C 1.488(3) . ?
C00A H00E 0.9700 . ?
C00A H00F 0.9700 . ?
C00A C00D 1.512(3) . ?
C00B H00G 0.9700 . ?
C00B H00H 0.9700 . ?
C00B C00C 1.512(3) . ?
C00C H00I 0.9700 . ?
C00C H00J 0.9700 . ?
C00D H00K 0.9800 . ?
C00D C00E 1.521(3) . ?
C00E H00L 0.9600 . ?
C00E H00M 0.9600 . ?
C00E H00N 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
Cl03 Mn01 Cl02 88.05(2) . . ?
Cl03 Mn01 Cl04 89.91(2) . . ?
Cl04 Mn01 Cl02 177.54(3) . . ?
Cl05 Mn01 Cl02 92.39(2) . . ?
Cl05 Mn01 Cl03 178.16(3) . . ?
Cl05 Mn01 Cl04 89.69(3) . . ?
O006 Mn01 Cl02 85.49(5) . . ?
O006 Mn01 Cl03 91.03(5) . . ?
O006 Mn01 Cl04 93.18(5) . . ?
O006 Mn01 Cl05 90.78(5) . . ?
O006 Mn01 O007 176.73(8) . . ?
O007 Mn01 Cl02 91.37(6) . . ?
O007 Mn01 Cl03 87.93(5) . . ?
O007 Mn01 Cl04 89.92(6) . . ?
O007 Mn01 Cl05 90.28(5) . . ?
Mn01 O006 H00O 109.6 . . ?
Mn01 O006 H00P 109.5 . . ?
H00O O006 H00P 104.3 . . ?
Mn01 O007 H00Q 111.0 . . ?
Mn01 O007 H00R 110.7 . . ?
H00Q O007 H00R 102.8 . . ?
H00A N008 H00B 107.9 . . ?
C00B N008 H00A 109.2 . . ?
C00B N008 H00B 109.2 . . ?
C00B N008 C00D 111.87(18) . . ?
C00D N008 H00A 109.2 . . ?
C00D N008 H00B 109.2 . . ?
H00C N009 H00D 108.0 . . ?
C00A N009 H00C 109.3 . . ?
C00A N009 H00D 109.3 . . ?
C00A N009 C00C 111.49(19) . . ?
C00C N009 H00C 109.3 . . ?
C00C N009 H00D 109.3 . . ?
N009 C00A H00E 109.4 . . ?
N009 C00A H00F 109.4 . . ?
N009 C00A C00D 111.00(19) . . ?
H00E C00A H00F 108.0 . . ?
C00D C00A H00E 109.4 . . ?
C00D C00A H00F 109.4 . . ?
N008 C00B H00G 109.6 . . ?
N008 C00B H00H 109.6 . . ?
N008 C00B C00C 110.37(19) . . ?
H00G C00B H00H 108.1 . . ?
C00C C00B H00G 109.6 . . ?
C00C C00B H00H 109.6 . . ?
N009 C00C C00B 109.7(2) . . ?
N009 C00C H00I 109.7 . . ?
N009 C00C H00J 109.7 . . ?
C00B C00C H00I 109.7 . . ?
C00B C00C H00J 109.7 . . ?
H00I C00C H00J 108.2 . . ?
N008 C00D C00A 109.20(18) . . ?
N008 C00D H00K 109.1 . . ?
N008 C00D C00E 109.45(19) . . ?
C00A C00D H00K 109.1 . . ?
C00A C00D C00E 111.0(2) . . ?
C00E C00D H00K 109.1 . . ?
C00D C00E H00L 109.5 . . ?
C00D C00E H00M 109.5 . . ?
C00D C00E H00N 109.5 . . ?
H00L C00E H00M 109.5 . . ?
H00L C00E H00N 109.5 . . ?
H00M C00E H00N 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
N008 C00B C00C N009 56.7(3) . . . . ?
N009 C00A C00D N008 -56.2(3) . . . . ?
N009 C00A C00D C00E -177.0(2) . . . . ?
C00A N009 C00C C00B -57.7(3) . . . . ?
C00B N008 C00D C00A 56.4(3) . . . . ?
C00B N008 C00D C00E 178.1(2) . . . . ?
C00C N009 C00A C00D 58.2(3) . . . . ?
C00D N008 C00B C00C -57.3(3) . . . . ?

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

data_x1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2418219'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Qufu Normal University
China
;
_audit_update_record             
;
2025-01-18 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-11-15
_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        C5H18Cl4MnN2O2
_chemical_formula_moiety         'Cl4 H4 Mn O2, C5 H14 N2'
_chemical_formula_sum            'C5 H18 Cl4 Mn N2 O2'
_chemical_formula_weight         334.95
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0890(8)
_cell_length_b                   6.4455(4)
_cell_length_c                   17.3538(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.238(2)
_cell_angle_gamma                90
_cell_volume                     1321.47(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.260
_cell_measurement_theta_min      2.402
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0600 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.8229.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9896
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.402
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2692
_reflns_number_total             3259
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.372
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0026(4)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3259
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.059
_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)+(0.0151P)²+0.8913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0591
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Mn01-H00Q \\sim Mn01-H00R
 with sigma of 0.02
3.a Free rotating group:
 O007(H00Q,H00R)
3.b Rotating group:
 O006(H00O,H00P)
3.c Ternary CH refined with riding coordinates:
 C00A(H00E)
3.d Secondary CH2 refined with riding coordinates:
 N008(H00A,H00B), N009(H00C,H00D), C00B(H00F,H00G), C00C(H00H,H00I), C00D(H00J,
 H00K)
3.e Idealised Me refined as rotating group:
 C00E(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   mixed
_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 0.75973(2) 0.70006(4) 0.28800(2) 0.02483(9) Uani 1 1 d D . . . .
Cl02 Cl 0.89160(4) 1.02331(7) 0.30376(3) 0.03329(12) Uani 1 1 d . . . . .
Cl03 Cl 0.82024(5) 0.66474(8) 0.43588(3) 0.03902(14) Uani 1 1 d . . . . .
Cl04 Cl 0.63174(4) 0.38940(8) 0.28338(3) 0.03791(13) Uani 1 1 d . . . . .
Cl05 Cl 0.71221(6) 0.73518(9) 0.14015(3) 0.04957(17) Uani 1 1 d . . . . .
O006 O 0.62582(11) 0.9140(2) 0.30102(8) 0.0357(3) Uani 1 1 d . . . . .
H00O H 0.637537 1.032255 0.281836 0.054 Uiso 1 1 d R U . . .
H00P H 0.563016 0.873508 0.272353 0.054 Uiso 1 1 d R U . . .
O007 O 0.89596(14) 0.4936(2) 0.27309(11) 0.0485(4) Uani 1 1 d G . . . .
H00Q H 0.902946 0.367431 0.287550 0.073 Uiso 1 1 d DG U . . .
H00R H 0.954076 0.517786 0.254253 0.073 Uiso 1 1 d DG U . . .
N008 N 0.75131(13) 0.2716(3) 0.61455(9) 0.0288(4) Uani 1 1 d . . . . .
H00A H 0.742640 0.362891 0.651301 0.035 Uiso 1 1 calc R U . . .
H00B H 0.746908 0.144962 0.634111 0.035 Uiso 1 1 calc R U . . .
N009 N 0.78787(14) 0.1816(3) 0.46033(9) 0.0329(4) Uani 1 1 d . . . . .
H00C H 0.791354 0.308656 0.440919 0.039 Uiso 1 1 calc R U . . .
H00D H 0.796856 0.090946 0.423451 0.039 Uiso 1 1 calc R U . . .
C00A C 0.65780(15) 0.2995(3) 0.54330(11) 0.0273(4) Uani 1 1 d . . . . .
H00E H 0.661281 0.441378 0.523643 0.033 Uiso 1 1 calc R U . . .
C00B C 0.67534(16) 0.1500(3) 0.47990(11) 0.0302(4) Uani 1 1 d . . . . .
H00F H 0.669691 0.008726 0.497948 0.036 Uiso 1 1 calc R U . . .
H00G H 0.616530 0.170535 0.432971 0.036 Uiso 1 1 calc R U . . .
C00C C 0.86495(16) 0.3001(3) 0.59582(11) 0.0301(4) Uani 1 1 d . . . . .
H00H H 0.923073 0.274318 0.642706 0.036 Uiso 1 1 calc R U . . .
H00I H 0.872830 0.442233 0.579370 0.036 Uiso 1 1 calc R U . . .
C00D C 0.88081(17) 0.1546(3) 0.53129(12) 0.0343(5) Uani 1 1 d . . . . .
H00J H 0.953064 0.182011 0.517435 0.041 Uiso 1 1 calc R U . . .
H00K H 0.881347 0.012582 0.549816 0.041 Uiso 1 1 calc R U . . .
C00E C 0.54397(18) 0.2685(4) 0.56527(14) 0.0421(5) Uani 1 1 d . . . . .
H00L H 0.541566 0.133670 0.588347 0.063 Uiso 1 1 calc R U . . .
H00M H 0.484816 0.279402 0.518826 0.063 Uiso 1 1 calc R U . . .
H00N H 0.533493 0.372877 0.602546 0.063 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 Cl02 2.6024(6) . ?
Mn01 Cl03 2.5252(6) . ?
Mn01 Cl04 2.5213(6) . ?
Mn01 Cl05 2.5180(6) . ?
Mn01 O006 2.1744(14) . ?
Mn01 O007 2.1750(14) . ?
O006 H00O 0.8555 . ?
O006 H00P 0.8555 . ?
O007 H00Q 0.8501 . ?
O007 H00R 0.8497 . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 C00A 1.499(2) . ?
N008 C00C 1.489(2) . ?
N009 H00C 0.8900 . ?
N009 H00D 0.8900 . ?
N009 C00B 1.484(2) . ?
N009 C00D 1.491(3) . ?
C00A H00E 0.9800 . ?
C00A C00B 1.511(3) . ?
C00A C00E 1.517(3) . ?
C00B H00F 0.9700 . ?
C00B H00G 0.9700 . ?
C00C H00H 0.9700 . ?
C00C H00I 0.9700 . ?
C00C C00D 1.504(3) . ?
C00D H00J 0.9700 . ?
C00D H00K 0.9700 . ?
C00E H00L 0.9600 . ?
C00E H00M 0.9600 . ?
C00E H00N 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
Cl03 Mn01 Cl02 85.775(19) . . ?
Cl04 Mn01 Cl02 175.77(2) . . ?
Cl04 Mn01 Cl03 90.253(19) . . ?
Cl05 Mn01 Cl02 92.15(2) . . ?
Cl05 Mn01 Cl03 176.43(2) . . ?
Cl05 Mn01 Cl04 91.89(2) . . ?
O006 Mn01 Cl02 86.23(4) . . ?
O006 Mn01 Cl03 90.76(4) . . ?
O006 Mn01 Cl04 92.38(4) . . ?
O006 Mn01 Cl05 91.99(4) . . ?
O006 Mn01 O007 178.21(6) . . ?
O007 Mn01 Cl02 92.28(5) . . ?
O007 Mn01 Cl03 90.13(5) . . ?
O007 Mn01 Cl04 89.16(5) . . ?
O007 Mn01 Cl05 87.06(5) . . ?
Mn01 O006 H00O 109.7 . . ?
Mn01 O006 H00P 109.6 . . ?
H00O O006 H00P 104.2 . . ?
Mn01 O007 H00Q 125.5 . . ?
Mn01 O007 H00R 130.0 . . ?
H00Q O007 H00R 104.5 . . ?
H00A N008 H00B 107.9 . . ?
C00A N008 H00A 109.2 . . ?
C00A N008 H00B 109.2 . . ?
C00C N008 H00A 109.2 . . ?
C00C N008 H00B 109.2 . . ?
C00C N008 C00A 112.00(14) . . ?
H00C N009 H00D 108.0 . . ?
C00B N009 H00C 109.4 . . ?
C00B N009 H00D 109.4 . . ?
C00B N009 C00D 111.21(15) . . ?
C00D N009 H00C 109.4 . . ?
C00D N009 H00D 109.4 . . ?
N008 C00A H00E 108.6 . . ?
N008 C00A C00B 109.05(15) . . ?
N008 C00A C00E 110.03(16) . . ?
C00B C00A H00E 108.6 . . ?
C00B C00A C00E 111.95(17) . . ?
C00E C00A H00E 108.6 . . ?
N009 C00B C00A 110.86(15) . . ?
N009 C00B H00F 109.5 . . ?
N009 C00B H00G 109.5 . . ?
C00A C00B H00F 109.5 . . ?
C00A C00B H00G 109.5 . . ?
H00F C00B H00G 108.1 . . ?
N008 C00C H00H 109.5 . . ?
N008 C00C H00I 109.5 . . ?
N008 C00C C00D 110.78(16) . . ?
H00H C00C H00I 108.1 . . ?
C00D C00C H00H 109.5 . . ?
C00D C00C H00I 109.5 . . ?
N009 C00D C00C 110.47(16) . . ?
N009 C00D H00J 109.6 . . ?
N009 C00D H00K 109.6 . . ?
C00C C00D H00J 109.6 . . ?
C00C C00D H00K 109.6 . . ?
H00J C00D H00K 108.1 . . ?
C00A C00E H00L 109.5 . . ?
C00A C00E H00M 109.5 . . ?
C00A C00E H00N 109.5 . . ?
H00L C00E H00M 109.5 . . ?
H00L C00E H00N 109.5 . . ?
H00M C00E H00N 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
N008 C00A C00B N009 -57.2(2) . . . . ?
N008 C00C C00D N009 55.3(2) . . . . ?
C00A N008 C00C C00D -56.4(2) . . . . ?
C00B N009 C00D C00C -56.7(2) . . . . ?
C00C N008 C00A C00B 56.7(2) . . . . ?
C00C N008 C00A C00E 179.87(17) . . . . ?
C00D N009 C00B C00A 58.2(2) . . . . ?
C00E C00A C00B N009 -179.20(16) . . . . ?

_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_x1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2418220'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Qufu Normal University
China
;
_audit_update_record             
;
2025-01-18 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_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        C5H18Cl4MnN2O2
_chemical_formula_moiety         'Cl4 H4 Mn O2, C5 H14 N2'
_chemical_formula_sum            'C5 H18 Cl4 Mn N2 O2'
_chemical_formula_weight         334.95
_chemical_absolute_configuration S
_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'
O O 0.0106 0.0060 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.6614(19)
_cell_length_b                   6.4962(13)
_cell_length_c                   12.065(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.664(7)
_cell_angle_gamma                90
_cell_volume                     664.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7806
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.272
_cell_measurement_theta_min      2.658
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.8698.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10965
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.467
_diffrn_reflns_theta_min         2.401
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                3054
_reflns_number_total             3258
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.253
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 1293 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_extinction_coef       0.123(4)
_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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.051
_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)+(0.0251P)²+0.0260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0505
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O006(H00O,H00P), O007(H00Q,H00R)
2.b Ternary CH refined with riding coordinates:
 C00D(H00K)
2.c Secondary CH2 refined with riding coordinates:
 N008(H00A,H00B), N009(H00C,H00D), C00A(H00E,H00F), C00B(H00G,H00H), C00C(H00I,
 H00J)
2.d Idealised Me refined as rotating group:
 C00E(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   mixed
_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 0.92121(4) 0.62267(7) 0.23575(3) 0.02484(10) Uani 1 1 d . . . . .
Cl02 Cl 0.88007(8) 0.94691(9) 0.10705(5) 0.03288(16) Uani 1 1 d . . . . .
Cl03 Cl 0.95042(8) 0.30797(10) 0.36457(5) 0.03585(16) Uani 1 1 d . . . . .
Cl04 Cl 0.62682(7) 0.57424(10) 0.19228(6) 0.03484(17) Uani 1 1 d . . . . .
Cl05 Cl 1.21642(7) 0.66179(11) 0.27479(8) 0.0496(2) Uani 1 1 d . . . . .
O006 O 0.9051(2) 0.8342(3) 0.37316(14) 0.0328(4) Uani 1 1 d . . . . .
H00O H 0.944079 0.950042 0.360518 0.049 Uiso 1 1 d R U . . .
H00P H 0.964218 0.791678 0.433885 0.049 Uiso 1 1 d R U . . .
O007 O 0.9317(2) 0.4239(3) 0.09053(16) 0.0428(5) Uani 1 1 d . . . . .
H00Q H 0.936941 0.298340 0.111765 0.064 Uiso 1 1 d R U . . .
H00R H 1.018365 0.444770 0.068959 0.064 Uiso 1 1 d R U . . .
N008 N 0.2686(2) 0.1410(4) 0.25881(16) 0.0284(4) Uani 1 1 d . . . . .
H00A H 0.238721 0.010263 0.261097 0.034 Uiso 1 1 calc R U . . .
H00B H 0.190248 0.219988 0.271842 0.034 Uiso 1 1 calc R U . . .
N009 N 0.5769(2) 0.0973(4) 0.21064(17) 0.0339(5) Uani 1 1 d . . . . .
H00C H 0.655938 0.019728 0.197423 0.041 Uiso 1 1 calc R U . . .
H00D H 0.605420 0.228566 0.208434 0.041 Uiso 1 1 calc R U . . .
C00A C 0.4341(3) 0.0593(5) 0.1208(2) 0.0367(6) Uani 1 1 d . . . . .
H00E H 0.406420 -0.085439 0.119502 0.044 Uiso 1 1 calc R U . . .
H00F H 0.455903 0.095391 0.047439 0.044 Uiso 1 1 calc R U . . .
C00B C 0.5472(3) 0.0491(4) 0.32465(19) 0.0294(5) Uani 1 1 d . . . . .
H00G H 0.641667 0.076557 0.381154 0.035 Uiso 1 1 calc R U . . .
H00H H 0.522002 -0.095833 0.328604 0.035 Uiso 1 1 calc R U . . .
C00C C 0.2985(3) 0.1876(4) 0.1441(2) 0.0341(6) Uani 1 1 d . . . . .
H00I H 0.323147 0.332565 0.139226 0.041 Uiso 1 1 calc R U . . .
H00J H 0.204441 0.158411 0.087512 0.041 Uiso 1 1 calc R U . . .
C00D C 0.4124(3) 0.1771(4) 0.35000(19) 0.0273(5) Uani 1 1 d . . . . .
H00K H 0.441087 0.323034 0.350590 0.033 Uiso 1 1 calc R U . . .
C00E C 0.3767(3) 0.1201(5) 0.4641(2) 0.0436(6) Uani 1 1 d . . . . .
H00L H 0.300093 0.213938 0.482643 0.065 Uiso 1 1 calc R U . . .
H00M H 0.471705 0.127919 0.520983 0.065 Uiso 1 1 calc R U . . .
H00N H 0.335789 -0.017562 0.461058 0.065 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 Cl02 2.5983(8) . ?
Mn01 Cl03 2.5495(8) . ?
Mn01 Cl04 2.5169(9) . ?
Mn01 Cl05 2.5174(9) . ?
Mn01 O006 2.1795(18) . ?
Mn01 O007 2.193(2) . ?
O006 H00O 0.8512 . ?
O006 H00P 0.8509 . ?
O007 H00Q 0.8531 . ?
O007 H00R 0.8535 . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 C00C 1.490(3) . ?
N008 C00D 1.504(3) . ?
N009 H00C 0.8900 . ?
N009 H00D 0.8900 . ?
N009 C00A 1.491(3) . ?
N009 C00B 1.483(3) . ?
C00A H00E 0.9700 . ?
C00A H00F 0.9700 . ?
C00A C00C 1.512(4) . ?
C00B H00G 0.9700 . ?
C00B H00H 0.9700 . ?
C00B C00D 1.514(3) . ?
C00C H00I 0.9700 . ?
C00C H00J 0.9700 . ?
C00D H00K 0.9800 . ?
C00D C00E 1.517(4) . ?
C00E H00L 0.9600 . ?
C00E H00M 0.9600 . ?
C00E H00N 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
Cl03 Mn01 Cl02 177.54(3) . . ?
Cl04 Mn01 Cl02 88.05(2) . . ?
Cl04 Mn01 Cl03 89.90(3) . . ?
Cl04 Mn01 Cl05 178.13(3) . . ?
Cl05 Mn01 Cl02 92.37(3) . . ?
Cl05 Mn01 Cl03 89.72(3) . . ?
O006 Mn01 Cl02 85.49(6) . . ?
O006 Mn01 Cl03 93.19(5) . . ?
O006 Mn01 Cl04 91.10(5) . . ?
O006 Mn01 Cl05 90.75(5) . . ?
O006 Mn01 O007 176.68(9) . . ?
O007 Mn01 Cl02 91.30(6) . . ?
O007 Mn01 Cl03 89.99(6) . . ?
O007 Mn01 Cl04 87.93(6) . . ?
O007 Mn01 Cl05 90.24(6) . . ?
Mn01 O006 H00O 109.4 . . ?
Mn01 O006 H00P 109.3 . . ?
H00O O006 H00P 104.4 . . ?
Mn01 O007 H00Q 109.3 . . ?
Mn01 O007 H00R 109.3 . . ?
H00Q O007 H00R 104.3 . . ?
H00A N008 H00B 107.9 . . ?
C00C N008 H00A 109.2 . . ?
C00C N008 H00B 109.2 . . ?
C00C N008 C00D 112.00(19) . . ?
C00D N008 H00A 109.2 . . ?
C00D N008 H00B 109.2 . . ?
H00C N009 H00D 108.0 . . ?
C00A N009 H00C 109.3 . . ?
C00A N009 H00D 109.3 . . ?
C00B N009 H00C 109.3 . . ?
C00B N009 H00D 109.3 . . ?
C00B N009 C00A 111.5(2) . . ?
N009 C00A H00E 109.8 . . ?
N009 C00A H00F 109.8 . . ?
N009 C00A C00C 109.6(2) . . ?
H00E C00A H00F 108.2 . . ?
C00C C00A H00E 109.8 . . ?
C00C C00A H00F 109.8 . . ?
N009 C00B H00G 109.5 . . ?
N009 C00B H00H 109.5 . . ?
N009 C00B C00D 110.9(2) . . ?
H00G C00B H00H 108.0 . . ?
C00D C00B H00G 109.5 . . ?
C00D C00B H00H 109.5 . . ?
N008 C00C C00A 110.4(2) . . ?
N008 C00C H00I 109.6 . . ?
N008 C00C H00J 109.6 . . ?
C00A C00C H00I 109.6 . . ?
C00A C00C H00J 109.6 . . ?
H00I C00C H00J 108.1 . . ?
N008 C00D C00B 108.95(19) . . ?
N008 C00D H00K 109.1 . . ?
N008 C00D C00E 109.6(2) . . ?
C00B C00D H00K 109.1 . . ?
C00B C00D C00E 110.9(2) . . ?
C00E C00D H00K 109.1 . . ?
C00D C00E H00L 109.5 . . ?
C00D C00E H00M 109.5 . . ?
C00D C00E H00N 109.5 . . ?
H00L C00E H00M 109.5 . . ?
H00L C00E H00N 109.5 . . ?
H00M C00E H00N 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
N009 C00A C00C N008 -56.7(3) . . . . ?
N009 C00B C00D N008 56.4(3) . . . . ?
N009 C00B C00D C00E 177.2(2) . . . . ?
C00A N009 C00B C00D -58.6(3) . . . . ?
C00B N009 C00A C00C 57.9(3) . . . . ?
C00C N008 C00D C00B -56.5(3) . . . . ?
C00C N008 C00D C00E -178.0(2) . . . . ?
C00D N008 C00C C00A 57.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
