# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_P212121
_database_code_depnum_ccdc_archive 'CCDC 2118628'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua'
;Southeast University
China
;
_audit_update_record             
;
2021-12-18 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl3 Mn, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cl3 Mn N O'
_chemical_formula_weight         251.44

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.5395(2)
_cell_length_b                   9.9821(3)
_cell_length_c                   14.8082(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     966.65(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4377
_cell_measurement_theta_min      3.3810
_cell_measurement_theta_max      30.7330

_exptl_crystal_description       rod-like
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.135
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4148
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_av_R_equivalents  0.0085
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.751
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_full        25.013
_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             1691
_reflns_number_gt                1662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+0.1341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1691
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0140
_refine_ls_wR_factor_ref         0.0379
_refine_ls_wR_factor_gt          0.0377
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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
O1 O 0.9336(3) 0.8204(2) 0.50689(12) 0.0518(5) Uani 1 1 d . . . . .
H1 H 0.8951 0.8949 0.4908 0.078 Uiso 1 1 d R U . . .
N1 N 0.6916(3) 0.7026(2) 0.65317(11) 0.0336(4) Uani 1 1 d . . . . .
H1D H 0.6522 0.6934 0.5896 0.040 Uiso 1 1 d R U . . .
C1 C 0.5007(4) 0.7167(4) 0.70760(19) 0.0589(8) Uani 1 1 d . . . . .
H1A H 0.5353 0.7248 0.7704 0.088 Uiso 1 1 calc R U . . .
H1B H 0.4162 0.6391 0.6989 0.088 Uiso 1 1 calc R U . . .
H1C H 0.4278 0.7952 0.6885 0.088 Uiso 1 1 calc R U . . .
C2 C 0.8021(4) 0.5793(3) 0.6801(2) 0.0538(7) Uani 1 1 d . . . . .
H2A H 0.8507 0.5886 0.7409 0.081 Uiso 1 1 calc R U . . .
H2B H 0.9161 0.5654 0.6403 0.081 Uiso 1 1 calc R U . . .
H2C H 0.7112 0.5040 0.6765 0.081 Uiso 1 1 calc R U . . .
C3 C 0.8195(4) 0.8257(3) 0.66200(16) 0.0433(6) Uani 1 1 d . . . . .
H3A H 0.8704 0.8320 0.7234 0.052 Uiso 1 1 calc R U . . .
H3B H 0.7352 0.9039 0.6505 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9967(4) 0.8259(3) 0.59791(19) 0.0543(7) Uani 1 1 d . . . . .
H4A H 1.0770 0.9063 0.6074 0.065 Uiso 1 1 calc R U . . .
H4B H 1.0835 0.7494 0.6107 0.065 Uiso 1 1 calc R U . . .
Mn1 Mn 0.88562(4) 0.74965(4) 0.99979(2) 0.02618(10) Uani 1 1 d . . . . .
Cl1 Cl 0.63099(8) 0.56745(5) 0.95317(4) 0.03487(13) Uani 1 1 d . . . . .
Cl2 Cl 0.63462(7) 0.78932(6) 1.12947(3) 0.03278(13) Uani 1 1 d . . . . .
Cl3 Cl 0.64389(8) 0.90360(5) 0.91207(3) 0.03174(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.411(3) . ?
O1 H1 0.8199 . ?
N1 C2 1.482(3) . ?
N1 C3 1.492(3) . ?
N1 C1 1.493(3) . ?
N1 H1D 0.9801 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.498(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
Mn1 Cl1 2.5285(6) 3_567 ?
Mn1 Cl2 2.5429(6) 3_567 ?
Mn1 Cl2 2.5571(6) . ?
Mn1 Cl3 2.5589(6) . ?
Mn1 Cl1 2.5606(6) . ?
Mn1 Cl3 2.6261(6) 3_567 ?
Cl1 Mn1 2.5285(6) 3_467 ?
Cl2 Mn1 2.5429(6) 3_467 ?
Cl3 Mn1 2.6261(6) 3_467 ?

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
C4 O1 H1 109.5 . . ?
C2 N1 C3 112.76(18) . . ?
C2 N1 C1 109.9(2) . . ?
C3 N1 C1 110.1(2) . . ?
C2 N1 H1D 108.0 . . ?
C3 N1 H1D 108.0 . . ?
C1 N1 H1D 107.9 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 112.3(2) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O1 C4 C3 112.3(2) . . ?
O1 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
O1 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
Cl1 Mn1 Cl2 84.919(19) 3_567 3_567 ?
Cl1 Mn1 Cl2 95.09(2) 3_567 . ?
Cl2 Mn1 Cl2 179.83(2) 3_567 . ?
Cl1 Mn1 Cl3 95.64(2) 3_567 . ?
Cl2 Mn1 Cl3 96.05(2) 3_567 . ?
Cl2 Mn1 Cl3 83.779(18) . . ?
Cl1 Mn1 Cl1 178.83(2) 3_567 . ?
Cl2 Mn1 Cl1 96.02(2) 3_567 . ?
Cl2 Mn1 Cl1 83.976(18) . . ?
Cl3 Mn1 Cl1 83.566(19) . . ?
Cl1 Mn1 Cl3 82.849(18) 3_567 3_567 ?
Cl2 Mn1 Cl3 82.715(17) 3_567 3_567 ?
Cl2 Mn1 Cl3 97.458(19) . 3_567 ?
Cl3 Mn1 Cl3 178.12(2) . 3_567 ?
Cl1 Mn1 Cl3 97.96(2) . 3_567 ?
Mn1 Cl1 Mn1 79.955(15) 3_467 . ?
Mn1 Cl2 Mn1 79.754(13) 3_467 . ?
Mn1 Cl3 Mn1 78.180(14) . 3_467 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C3 C4 65.6(3) . . . . ?
C1 N1 C3 C4 -171.2(2) . . . . ?
N1 C3 C4 O1 60.4(3) . . . . ?

_refine_diff_density_max         0.204
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.049

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2118627'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua'
;Southeast University
China
;
_audit_update_record             
;
2021-12-21 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl3 Mn, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cl3 Mn N O'
_chemical_formula_weight         251.44

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           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                   9.9332(9)
_cell_length_b                   14.5412(11)
_cell_length_c                   6.5977(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.019(8)
_cell_angle_gamma                90
_cell_volume                     949.32(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5868
_cell_measurement_theta_min      2.4930
_cell_measurement_theta_max      31.0590

_exptl_crystal_description       rod-like
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.174
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            1663
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.058
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1663
_reflns_number_gt                1539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+3.1546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1663
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_restrained_S_all      1.277
_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 0.73460(9) 0.24970(5) 0.60272(12) 0.0215(3) Uani 1 1 d . . . . .
Cl1 Cl 0.90402(14) 0.32687(9) 0.3738(2) 0.0252(4) Uani 1 1 d . . . . .
Cl2 Cl 0.56209(14) 0.31547(10) 0.3285(2) 0.0264(4) Uani 1 1 d . . . . .
Cl3 Cl 0.75510(15) 0.11824(9) 0.35724(19) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.2733(5) 0.1020(3) 0.1923(7) 0.0254(11) Uani 1 1 d . . . . .
H1D H 0.2701 0.1674 0.1500 0.030 Uiso 1 1 calc R U . . .
O1 O 0.1866(5) 0.2393(3) 0.4593(7) 0.0358(11) Uani 1 1 d . . . . .
H1 H 0.1125 0.2646 0.4481 0.054 Uiso 1 1 d R U . . .
C1 C 0.2577(8) 0.0450(4) 0.0049(9) 0.0364(15) Uani 1 1 d . . . . .
H1A H 0.2640 -0.0196 0.0416 0.055 Uiso 1 1 calc R U . . .
H1B H 0.3286 0.0602 -0.0815 0.055 Uiso 1 1 calc R U . . .
H1C H 0.1703 0.0570 -0.0677 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4081(7) 0.0851(5) 0.3032(10) 0.0399(16) Uani 1 1 d . . . . .
H2A H 0.4246 0.1304 0.4104 0.060 Uiso 1 1 calc R U . . .
H2B H 0.4776 0.0898 0.2092 0.060 Uiso 1 1 calc R U . . .
H2C H 0.4098 0.0240 0.3624 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1595(6) 0.0859(4) 0.3194(9) 0.0290(13) Uani 1 1 d . . . . .
H3A H 0.1586 0.0210 0.3591 0.035 Uiso 1 1 calc R U . . .
H3B H 0.0741 0.0993 0.2390 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1702(7) 0.1450(5) 0.5080(9) 0.0365(15) Uani 1 1 d . . . . .
H4A H 0.0884 0.1375 0.5794 0.044 Uiso 1 1 calc R U . . .
H4B H 0.2476 0.1247 0.5995 0.044 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
Mn1 Cl3 2.5252(15) . ?
Mn1 Cl3 2.5473(15) 4_566 ?
Mn1 Cl2 2.5496(16) 4_566 ?
Mn1 Cl2 2.5655(16) . ?
Mn1 Cl1 2.5967(15) 4_566 ?
Mn1 Cl1 2.6112(15) . ?
Cl1 Mn1 2.5967(15) 4_565 ?
Cl2 Mn1 2.5496(16) 4_565 ?
Cl3 Mn1 2.5473(15) 4_565 ?
N1 C3 1.484(7) . ?
N1 C1 1.486(7) . ?
N1 C2 1.489(8) . ?
N1 H1D 0.9900 . ?
O1 C4 1.422(8) . ?
O1 H1 0.8200 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.508(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Mn1 Cl3 170.82(8) . 4_566 ?
Cl3 Mn1 Cl2 100.92(5) . 4_566 ?
Cl3 Mn1 Cl2 85.07(5) 4_566 4_566 ?
Cl3 Mn1 Cl2 85.20(5) . . ?
Cl3 Mn1 Cl2 101.17(5) 4_566 . ?
Cl2 Mn1 Cl2 96.26(6) 4_566 . ?
Cl3 Mn1 Cl1 91.91(5) . 4_566 ?
Cl3 Mn1 Cl1 81.93(5) 4_566 4_566 ?
Cl2 Mn1 Cl1 82.33(5) 4_566 4_566 ?
Cl2 Mn1 Cl1 176.49(6) . 4_566 ?
Cl3 Mn1 Cl1 82.07(5) . . ?
Cl3 Mn1 Cl1 92.24(5) 4_566 . ?
Cl2 Mn1 Cl1 176.29(6) 4_566 . ?
Cl2 Mn1 Cl1 81.74(5) . . ?
Cl1 Mn1 Cl1 99.84(6) 4_566 . ?
Mn1 Cl1 Mn1 78.61(4) 4_565 . ?
Mn1 Cl2 Mn1 80.32(5) 4_565 . ?
Mn1 Cl3 Mn1 81.13(4) . 4_565 ?
C3 N1 C1 110.6(5) . . ?
C3 N1 C2 113.1(5) . . ?
C1 N1 C2 109.9(5) . . ?
C3 N1 H1D 107.7 . . ?
C1 N1 H1D 107.7 . . ?
C2 N1 H1D 107.7 . . ?
C4 O1 H1 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 112.0(5) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O1 C4 C3 111.3(5) . . ?
O1 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
O1 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 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
C1 N1 C3 C4 -178.3(5) . . . . ?
C2 N1 C3 C4 57.9(6) . . . . ?
N1 C3 C4 O1 52.6(7) . . . . ?

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
C3 H3A Cl3 0.98 2.84 3.711(6) 148.7 3_656
C2 H2B Cl3 0.97 2.87 3.468(7) 120.5 .
C1 H1A Cl1 0.97 2.87 3.675(7) 140.8 2_645
O1 H1 Cl1 0.82 2.27 3.089(5) 172.3 1_455
N1 H1D O1 0.99 1.98 2.862(6) 146.9 4_565
C4 H4A Cl1 0.98 2.83 3.755(7) 157.3 4_466

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_Pnma
_database_code_depnum_ccdc_archive 'CCDC 2118629'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua'
;Southeast University
China
;
_audit_update_record             
;
2021-12-18 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl3 Mn, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cl3 Mn N O'
_chemical_formula_weight         251.44

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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.837(2)
_cell_length_b                   6.5021(10)
_cell_length_c                   10.2026(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     984.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    393(2)
_cell_measurement_reflns_used    1435
_cell_measurement_theta_min      2.7480
_cell_measurement_theta_max      28.8180

_exptl_crystal_description       rod-like
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      393(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4330
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1056
_reflns_number_gt                749
_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0453P)²+0.7125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1056
_refine_ls_number_parameters     80
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.093
_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 0.5000 0.5000 0.5000 0.0828(4) Uani 1 2 d S . P . .
Cl1 Cl 0.47519(12) 0.7500 0.30915(16) 0.0957(5) Uani 1 2 d S T P . .
Cl2 Cl 0.39764(11) 0.7500 0.62413(18) 0.1000(6) Uani 1 2 d S T P . .
Cl3 Cl 0.37585(11) 0.2500 0.43696(19) 0.1021(6) Uani 1 2 d S T P . .
O1 O 0.5422(17) 0.797(9) -0.0920(12) 0.37(2) Uani 0.5 1 d . . P A -1
H1F H 0.5212 0.7836 -0.1774 0.446 Uiso 0.5 1 d R U P A -1
N1 N 0.6810(11) 0.763(2) 0.0988(10) 0.234(9) Uani 0.5 1 d D . P A -1
H1E H 0.6233 0.7329 0.1416 0.281 Uiso 0.5 1 calc R U P A -1
C1 C 0.7220(8) 0.776(5) 0.2155(11) 0.238(12) Uani 0.5 1 d D . P A -1
H1A H 0.7598 0.8957 0.2164 0.357 Uiso 0.5 1 d R U P A -1
H1B H 0.7584 0.6551 0.2264 0.357 Uiso 0.5 1 d R U P A -1
H1C H 0.6791 0.7843 0.2858 0.357 Uiso 0.5 1 d R U P A -1
C3 C 0.6460(16) 0.932(3) 0.044(2) 0.230(16) Uani 0.5 1 d D . P A -1
H3A H 0.5925 0.9701 0.0929 0.276 Uiso 0.5 1 calc R U P A -1
H3B H 0.6892 1.0429 0.0538 0.276 Uiso 0.5 1 calc R U P A -1
C4 C 0.625(2) 0.922(6) -0.075(3) 0.41(3) Uani 0.5 1 d . . P A -1
H4A H 0.6739 0.8605 -0.1239 0.492 Uiso 0.5 1 calc R U P A -1
H4B H 0.6148 1.0593 -0.1086 0.492 Uiso 0.5 1 calc R U P A -1
C2 C 0.6781(18) 0.583(3) 0.035(2) 0.31(2) Uani 0.5 1 d D . P A -1
H2A H 0.7152 0.4845 0.0803 0.467 Uiso 0.5 1 calc R U P A -1
H2B H 0.7000 0.6009 -0.0525 0.467 Uiso 0.5 1 calc R U P A -1
H2C H 0.6171 0.5339 0.0326 0.467 Uiso 0.5 1 calc R U P A -1


_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 Cl3 2.5395(12) 5_666 ?
Mn1 Cl3 2.5395(12) . ?
Mn1 Cl2 2.5598(12) 5_666 ?
Mn1 Cl2 2.5598(12) . ?
Mn1 Cl1 2.5630(13) . ?
Mn1 Cl1 2.5631(13) 5_666 ?
Cl1 Mn1 2.5630(13) 4_656 ?
Cl2 Mn1 2.5598(12) 4_656 ?
Cl3 Mn1 2.5395(12) 4_646 ?
O1 C4 1.48(4) . ?
O1 H1F 0.9300 . ?
N1 C1 1.339(8) . ?
N1 C3 1.340(8) . ?
N1 C2 1.340(8) . ?
N1 H1E 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9599 . ?
C3 C4 1.25(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
Cl3 Mn1 Cl3 180.0 5_666 . ?
Cl3 Mn1 Cl2 95.82(5) 5_666 5_666 ?
Cl3 Mn1 Cl2 84.18(5) . 5_666 ?
Cl3 Mn1 Cl2 84.18(5) 5_666 . ?
Cl3 Mn1 Cl2 95.82(5) . . ?
Cl2 Mn1 Cl2 180.00(6) 5_666 . ?
Cl3 Mn1 Cl1 83.72(5) 5_666 . ?
Cl3 Mn1 Cl1 96.28(5) . . ?
Cl2 Mn1 Cl1 96.44(5) 5_666 . ?
Cl2 Mn1 Cl1 83.56(5) . . ?
Cl3 Mn1 Cl1 96.28(5) 5_666 5_666 ?
Cl3 Mn1 Cl1 83.72(5) . 5_666 ?
Cl2 Mn1 Cl1 83.56(5) 5_666 5_666 ?
Cl2 Mn1 Cl1 96.44(5) . 5_666 ?
Cl1 Mn1 Cl1 180.0 . 5_666 ?
Mn1 Cl1 Mn1 78.72(5) 4_656 . ?
Mn1 Cl2 Mn1 78.84(4) 4_656 . ?
Mn1 Cl3 Mn1 79.60(5) . 4_646 ?
C4 O1 H1F 116.1 . . ?
C1 N1 C3 119.9(5) . . ?
C1 N1 C2 119.9(5) . . ?
C3 N1 C2 120.2(5) . . ?
C1 N1 H1E 90.7 . . ?
C3 N1 H1E 90.7 . . ?
C2 N1 H1E 90.7 . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 107.9 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 111.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 N1 117(2) . . ?
C4 C3 H3A 108.0 . . ?
N1 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
N1 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 O1 111(3) . . ?
C3 C4 H4A 109.5 . . ?
O1 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
O1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
C1 N1 C3 C4 166(2) . . . . ?
C2 N1 C3 C4 -11(4) . . . . ?
N1 C3 C4 O1 73(5) . . . . ?

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
C4 H4B Cl1 0.97 2.74 3.53(2) 139.3 4_655
O1 H1F Cl2 0.93 2.74 3.617(16) 157.6 1_554
N1 H1E Cl1 0.98 2.79 3.733(17) 162.5 .
C1 H1C Cl3 0.96 2.95 3.835(12) 153.4 5_666
C4 H4B Cl1 0.97 2.74 3.53(2) 139.3 5_675
C2 H2A Cl3 0.96 2.84 3.66(2) 144.1 6_656

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.051

