# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_323K
_audit_block_doi                 10.5517/ccdc.csd.cc220bfw
_database_code_depnum_ccdc_archive 'CCDC 1906947'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua' 'Southeast University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-09 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         'Cd Cl3, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cd Cl3 N O'
_chemical_formula_weight         308.91

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'
Cd Cd -0.8075 1.2024 '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'
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                   9.9729(5)
_cell_length_b                   14.4775(7)
_cell_length_c                   6.8340(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.483(4)
_cell_angle_gamma                90
_cell_volume                     982.20(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    323(2)
_cell_measurement_reflns_used    6653
_cell_measurement_theta_min      2.8270
_cell_measurement_theta_max      30.5400

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.981
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      323(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       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6693
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1724
_reflns_number_gt                1585
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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)+(0.1076P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1724
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.8143(4) 0.2332(2) 0.5246(7) 0.0559(10) Uani 1 1 d . . . . .
H1 H 0.8809 0.2535 0.5903 0.084 Uiso 1 1 calc R U . . .
N1 N 0.7279(3) 0.10456(19) 0.8005(4) 0.0333(7) Uani 1 1 d . . . . .
H1D H 0.7314 0.1705 0.8333 0.040 Uiso 1 1 d R U . . .
C1 C 0.5943(4) 0.0855(3) 0.6944(7) 0.0561(11) Uani 1 1 d . . . . .
H1A H 0.5925 0.0234 0.6447 0.084 Uiso 1 1 calc R U . . .
H1B H 0.5780 0.1280 0.5870 0.084 Uiso 1 1 calc R U . . .
H1C H 0.5257 0.0926 0.7828 0.084 Uiso 1 1 calc R U . . .
C2 C 0.7440(5) 0.0516(3) 0.9884(6) 0.0507(10) Uani 1 1 d . . . . .
H2A H 0.7309 -0.0130 0.9613 0.076 Uiso 1 1 calc R U . . .
H2B H 0.6785 0.0724 1.0728 0.076 Uiso 1 1 calc R U . . .
H2C H 0.8329 0.0614 1.0520 0.076 Uiso 1 1 calc R U . . .
C3 C 0.8422(4) 0.0842(3) 0.6816(6) 0.0396(9) Uani 1 1 d . . . . .
H3A H 0.8435 0.0186 0.6529 0.047 Uiso 1 1 calc R U . . .
H3B H 0.9263 0.0998 0.7576 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8312(5) 0.1377(3) 0.4917(6) 0.0535(11) Uani 1 1 d . . . . .
H4A H 0.9121 0.1280 0.4259 0.064 Uiso 1 1 calc R U . . .
H4B H 0.7552 0.1148 0.4063 0.064 Uiso 1 1 calc R U . . .
Cd1 Cd 0.26462(3) 0.24988(2) 0.90730(5) 0.0312(3) Uani 1 1 d . . . . .
Cl1 Cl 0.24212(10) 0.38627(6) 1.15256(11) 0.0370(3) Uani 1 1 d . . . . .
Cl2 Cl 0.44196(9) 0.18243(6) 1.18361(13) 0.0386(3) Uani 1 1 d . . . . .
Cl3 Cl 0.09060(9) 0.17020(6) 1.13311(12) 0.0364(3) 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 1.415(5) . ?
O1 H1 0.8200 . ?
N1 C1 1.481(5) . ?
N1 C3 1.490(5) . ?
N1 C2 1.491(5) . ?
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 1.506(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
Cd1 Cl1 2.6135(8) . ?
Cd1 Cl1 2.6253(8) 4_565 ?
Cd1 Cl2 2.6348(8) 4_565 ?
Cd1 Cl2 2.6475(9) . ?
Cd1 Cl3 2.6899(8) . ?
Cd1 Cl3 2.6908(9) 4_565 ?
Cd1 Cd1 3.41699(14) 4_566 ?
Cd1 Cd1 3.41701(16) 4_565 ?
Cl1 Cd1 2.6253(8) 4_566 ?
Cl2 Cd1 2.6348(8) 4_566 ?
Cl3 Cd1 2.6907(9) 4_566 ?

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 . . ?
C1 N1 C3 113.3(3) . . ?
C1 N1 C2 110.1(3) . . ?
C3 N1 C2 110.1(3) . . ?
C1 N1 H1D 107.7 . . ?
C3 N1 H1D 107.8 . . ?
C2 N1 H1D 107.7 . . ?
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 111.9(3) . . ?
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 111.4(4) . . ?
O1 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
O1 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
Cl1 Cd1 Cl1 170.21(4) . 4_565 ?
Cl1 Cd1 Cl2 101.22(3) . 4_565 ?
Cl1 Cd1 Cl2 85.07(3) 4_565 4_565 ?
Cl1 Cd1 Cl2 85.05(3) . . ?
Cl1 Cd1 Cl2 101.83(3) 4_565 . ?
Cl2 Cd1 Cl2 96.39(3) 4_565 . ?
Cl1 Cd1 Cl3 81.75(3) . . ?
Cl1 Cd1 Cl3 92.26(3) 4_565 . ?
Cl2 Cd1 Cl3 176.38(3) 4_565 . ?
Cl2 Cd1 Cl3 81.74(3) . . ?
Cl1 Cd1 Cl3 91.86(3) . 4_565 ?
Cl1 Cd1 Cl3 81.52(3) 4_565 4_565 ?
Cl2 Cd1 Cl3 81.95(3) 4_565 4_565 ?
Cl2 Cd1 Cl3 176.16(3) . 4_565 ?
Cl3 Cd1 Cl3 100.10(3) . 4_565 ?
Cl1 Cd1 Cd1 49.439(18) . 4_566 ?
Cl1 Cd1 Cd1 130.975(19) 4_565 4_566 ?
Cl2 Cd1 Cd1 130.09(2) 4_565 4_566 ?
Cl2 Cd1 Cd1 49.531(18) . 4_566 ?
Cl3 Cd1 Cd1 50.587(19) . 4_566 ?
Cl3 Cd1 Cd1 129.371(19) 4_565 4_566 ?
Cl1 Cd1 Cd1 130.45(2) . 4_565 ?
Cl1 Cd1 Cd1 49.137(18) 4_565 4_565 ?
Cl2 Cd1 Cd1 49.856(19) 4_565 4_565 ?
Cl2 Cd1 Cd1 130.524(19) . 4_565 ?
Cl3 Cd1 Cd1 129.475(19) . 4_565 ?
Cl3 Cd1 Cd1 50.566(18) 4_565 4_565 ?
Cd1 Cd1 Cd1 179.887(11) 4_566 4_565 ?
Cd1 Cl1 Cd1 81.42(2) . 4_566 ?
Cd1 Cl2 Cd1 80.61(2) 4_566 . ?
Cd1 Cl3 Cd1 78.85(2) . 4_566 ?

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 57.3(4) . . . . ?
C2 N1 C3 C4 -179.0(3) . . . . ?
N1 C3 C4 O1 52.6(5) . . . . ?

_refine_diff_density_max         1.370
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.216

####################################################################### 
# 
# 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_353K
_audit_block_doi                 10.5517/ccdc.csd.cc220bgx
_database_code_depnum_ccdc_archive 'CCDC 1906948'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua' 'Southeast University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-09 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         'Cd Cl3, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cd Cl3 N O'
_chemical_formula_weight         308.91

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'
Cd Cd -0.8075 1.2024 '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'
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                   9.9895(3)
_cell_length_b                   14.5119(5)
_cell_length_c                   6.8343(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.516(3)
_cell_angle_gamma                90
_cell_volume                     986.16(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    353(2)
_cell_measurement_reflns_used    6804
_cell_measurement_theta_min      3.0280
_cell_measurement_theta_max      30.4870

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.969
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      353(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       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6845
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.483
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_full        25.015
_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             1733
_reflns_number_gt                1604
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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)+(0.0861P)²+0.3557P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0203(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1733
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_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 0.8150(4) 0.2328(2) 0.0240(7) 0.0639(11) Uani 1 1 d . . . . .
H1 H 0.8836 0.2537 0.0833 0.096 Uiso 1 1 d R U . . .
N1 N 0.7277(3) 0.1045(2) 0.2994(5) 0.0383(8) Uani 1 1 d . . . . .
H1D H 0.7311 0.1703 0.3319 0.046 Uiso 1 1 d R U . . .
C1 C 0.5953(5) 0.0851(4) 0.1948(8) 0.0655(13) Uani 1 1 d . . . . .
H1A H 0.5761 0.1298 0.0923 0.098 Uiso 1 1 calc R U . . .
H1B H 0.5277 0.0884 0.2853 0.098 Uiso 1 1 calc R U . . .
H1C H 0.5955 0.0246 0.1384 0.098 Uiso 1 1 calc R U . . .
C2 C 0.7442(6) 0.0518(3) 0.4875(6) 0.0585(12) Uani 1 1 d . . . . .
H2A H 0.6782 0.0719 0.5714 0.088 Uiso 1 1 calc R U . . .
H2B H 0.8326 0.0623 0.5518 0.088 Uiso 1 1 calc R U . . .
H2C H 0.7325 -0.0128 0.4605 0.088 Uiso 1 1 calc R U . . .
C3 C 0.8414(5) 0.0841(3) 0.1810(6) 0.0450(10) Uani 1 1 d . . . . .
H3A H 0.8424 0.0187 0.1519 0.054 Uiso 1 1 calc R U . . .
H3B H 0.9255 0.0993 0.2573 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8314(6) 0.1374(4) -0.0082(6) 0.0599(13) Uani 1 1 d . . . . .
H4A H 0.9122 0.1275 -0.0735 0.072 Uiso 1 1 calc R U . . .
H4B H 0.7555 0.1148 -0.0940 0.072 Uiso 1 1 calc R U . . .
Cd1 Cd 0.26486(3) 0.25014(2) -0.09200(4) 0.0354(3) Uani 1 1 d . . . . .
Cl1 Cl 0.24292(11) 0.11399(7) 0.15329(12) 0.0415(3) Uani 1 1 d . . . . .
Cl2 Cl 0.44184(10) 0.31756(7) 0.18443(13) 0.0440(3) Uani 1 1 d . . . . .
Cl3 Cl 0.09092(10) 0.32950(7) 0.13395(13) 0.0413(3) 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 1.413(6) . ?
O1 H1 0.8200 . ?
N1 C1 1.469(6) . ?
N1 C3 1.487(5) . ?
N1 C2 1.491(5) . ?
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 1.502(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
Cd1 Cl1 2.6140(9) . ?
Cd1 Cl1 2.6254(9) 4_565 ?
Cd1 Cl2 2.6353(10) 4_565 ?
Cd1 Cl2 2.6476(9) . ?
Cd1 Cl3 2.6902(9) 4_565 ?
Cd1 Cl3 2.6918(10) . ?
Cd1 Cd1 3.41714(11) 4_565 ?
Cd1 Cd1 3.41717(10) 4_566 ?
Cl1 Cd1 2.6254(9) 4_566 ?
Cl2 Cd1 2.6354(10) 4_566 ?
Cl3 Cd1 2.6902(9) 4_566 ?

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 109.6 . . ?
C1 N1 C3 113.4(4) . . ?
C1 N1 C2 110.0(3) . . ?
C3 N1 C2 109.9(3) . . ?
C1 N1 H1D 107.8 . . ?
C3 N1 H1D 107.8 . . ?
C2 N1 H1D 107.8 . . ?
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(4) . . ?
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 111.7(4) . . ?
O1 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
O1 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
Cl1 Cd1 Cl1 170.44(5) . 4_565 ?
Cl1 Cd1 Cl2 101.09(3) . 4_565 ?
Cl1 Cd1 Cl2 85.04(3) 4_565 4_565 ?
Cl1 Cd1 Cl2 85.02(3) . . ?
Cl1 Cd1 Cl2 101.72(3) 4_565 . ?
Cl2 Cd1 Cl2 96.45(4) 4_565 . ?
Cl1 Cd1 Cl3 91.91(3) . 4_565 ?
Cl1 Cd1 Cl3 81.60(3) 4_565 4_565 ?
Cl2 Cd1 Cl3 81.99(3) 4_565 4_565 ?
Cl2 Cd1 Cl3 176.24(3) . 4_565 ?
Cl1 Cd1 Cl3 81.77(3) . . ?
Cl1 Cd1 Cl3 92.39(3) 4_565 . ?
Cl2 Cd1 Cl3 176.50(3) 4_565 . ?
Cl2 Cd1 Cl3 81.73(3) . . ?
Cl3 Cd1 Cl3 100.01(4) 4_565 . ?
Cl1 Cd1 Cd1 130.42(2) . 4_565 ?
Cl1 Cd1 Cd1 49.15(2) 4_565 4_565 ?
Cl2 Cd1 Cd1 49.85(2) 4_565 4_565 ?
Cl2 Cd1 Cd1 130.53(2) . 4_565 ?
Cl3 Cd1 Cd1 50.61(2) 4_565 4_565 ?
Cl3 Cd1 Cd1 129.51(2) . 4_565 ?
Cl1 Cd1 Cd1 49.436(19) . 4_566 ?
Cl1 Cd1 Cd1 130.99(2) 4_565 4_566 ?
Cl2 Cd1 Cd1 130.08(2) 4_565 4_566 ?
Cl2 Cd1 Cd1 49.54(2) . 4_566 ?
Cl3 Cd1 Cd1 129.31(2) 4_565 4_566 ?
Cl3 Cd1 Cd1 50.565(19) . 4_566 ?
Cd1 Cd1 Cd1 179.860(14) 4_565 4_566 ?
Cd1 Cl1 Cd1 81.42(3) . 4_566 ?
Cd1 Cl2 Cd1 80.61(3) 4_566 . ?
Cd1 Cl3 Cd1 78.83(3) 4_566 . ?

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 57.9(5) . . . . ?
C2 N1 C3 C4 -178.6(4) . . . . ?
N1 C3 C4 O1 52.5(5) . . . . ?

_refine_diff_density_max         1.284
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.179

####################################################################### 
# 
# 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_383K
_audit_block_doi                 10.5517/ccdc.csd.cc220bhy
_database_code_depnum_ccdc_archive 'CCDC 1906949'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua' 'Southeast University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-09 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         'Cd Cl3, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cd Cl3 N O'
_chemical_formula_weight         308.91

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'
Cd Cd -0.8075 1.2024 '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'
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                   10.0135(3)
_cell_length_b                   14.5453(5)
_cell_length_c                   6.8362(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.509(3)
_cell_angle_gamma                90
_cell_volume                     991.09(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    383(2)
_cell_measurement_reflns_used    7080
_cell_measurement_theta_min      2.8160
_cell_measurement_theta_max      30.8720

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.954
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      383(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       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7438
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_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             1738
_reflns_number_gt                1597
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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)+(0.0552P)²+0.3437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1738
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
Cd1 Cd 0.23488(3) 0.24979(2) 0.59071(4) 0.03915(17) Uani 1 1 d . . . . .
Cl1 Cl 0.25600(9) 0.38592(6) 0.34565(10) 0.0465(2) Uani 1 1 d . . . . .
Cl2 Cl 0.05816(9) 0.18256(6) 0.31440(12) 0.0496(2) Uani 1 1 d . . . . .
Cl3 Cl 0.40864(8) 0.17102(6) 0.36482(11) 0.0461(2) Uani 1 1 d . . . . .
C1 C 0.9041(4) 0.0849(4) 0.8056(7) 0.0753(12) Uani 1 1 d . . . . .
H1A H 0.9223 0.1281 0.9108 0.113 Uiso 1 1 calc R U . . .
H1B H 0.9716 0.0901 0.7155 0.113 Uiso 1 1 calc R U . . .
H1C H 0.9048 0.0236 0.8582 0.113 Uiso 1 1 calc R U . . .
C2 C 0.7555(5) 0.0524(3) 0.5119(5) 0.0690(11) Uani 1 1 d . . . . .
H2A H 0.8214 0.0731 0.4288 0.103 Uiso 1 1 calc R U . . .
H2B H 0.6673 0.0628 0.4474 0.103 Uiso 1 1 calc R U . . .
H2C H 0.7676 -0.0121 0.5377 0.103 Uiso 1 1 calc R U . . .
C3 C 0.6582(4) 0.0840(3) 0.8191(5) 0.0524(8) Uani 1 1 d . . . . .
H3A H 0.6574 0.0188 0.8485 0.063 Uiso 1 1 calc R U . . .
H3B H 0.5743 0.0990 0.7428 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6687(5) 0.1377(3) 1.0081(6) 0.0700(12) Uani 1 1 d . . . . .
H4A H 0.5886 0.1275 1.0744 0.084 Uiso 1 1 calc R U . . .
H4B H 0.7450 0.1154 1.0933 0.084 Uiso 1 1 calc R U . . .
N1 N 0.7712(3) 0.10439(19) 0.7015(4) 0.0433(6) Uani 1 1 d . . . . .
H1D H 0.7679 0.1701 0.6700 0.052 Uiso 1 1 calc R U . . .
O1 O 0.6840(4) 0.2323(2) 0.9765(6) 0.0739(10) Uani 1 1 d . . . . .
H1 H 0.6152 0.2528 0.9175 0.111 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
Cd1 Cl1 2.6153(8) . ?
Cd1 Cl1 2.6283(8) 4_566 ?
Cd1 Cl2 2.6378(8) 4_566 ?
Cd1 Cl2 2.6484(8) . ?
Cd1 Cl3 2.6907(8) 4_566 ?
Cd1 Cl3 2.6909(8) . ?
Cd1 Cd1 3.41810(9) 4_566 ?
Cd1 Cd1 3.41811(11) 4_565 ?
Cl1 Cd1 2.6283(8) 4_565 ?
Cl2 Cd1 2.6378(8) 4_565 ?
Cl3 Cd1 2.6907(8) 4_565 ?
C1 N1 1.475(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.496(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N1 1.480(4) . ?
C3 C4 1.505(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O1 1.404(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N1 H1D 0.9800 . ?
O1 H1 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 170.77(4) . 4_566 ?
Cl1 Cd1 Cl2 100.89(3) . 4_566 ?
Cl1 Cd1 Cl2 84.92(3) 4_566 4_566 ?
Cl1 Cd1 Cl2 84.97(3) . . ?
Cl1 Cd1 Cl2 101.61(3) 4_566 . ?
Cl2 Cd1 Cl2 96.41(3) 4_566 . ?
Cl1 Cd1 Cl3 92.02(3) . 4_566 ?
Cl1 Cd1 Cl3 81.62(3) 4_566 4_566 ?
Cl2 Cd1 Cl3 82.04(3) 4_566 4_566 ?
Cl2 Cd1 Cl3 176.31(3) . 4_566 ?
Cl1 Cd1 Cl3 81.85(3) . . ?
Cl1 Cd1 Cl3 92.60(3) 4_566 . ?
Cl2 Cd1 Cl3 176.64(3) 4_566 . ?
Cl2 Cd1 Cl3 81.84(3) . . ?
Cl3 Cd1 Cl3 99.87(3) 4_566 . ?
Cl1 Cd1 Cd1 130.315(19) . 4_566 ?
Cl1 Cd1 Cd1 49.152(17) 4_566 4_566 ?
Cl2 Cd1 Cd1 49.849(18) 4_566 4_566 ?
Cl2 Cd1 Cd1 130.520(18) . 4_566 ?
Cl3 Cd1 Cd1 50.573(17) 4_566 4_566 ?
Cl3 Cd1 Cd1 129.546(18) . 4_566 ?
Cl1 Cd1 Cd1 49.484(17) . 4_565 ?
Cl1 Cd1 Cd1 131.049(19) 4_566 4_565 ?
Cl2 Cd1 Cd1 130.052(18) 4_566 4_565 ?
Cl2 Cd1 Cd1 49.578(18) . 4_565 ?
Cl3 Cd1 Cd1 129.315(18) 4_566 4_565 ?
Cl3 Cd1 Cd1 50.566(17) . 4_565 ?
Cd1 Cd1 Cd1 179.798(13) 4_566 4_565 ?
Cd1 Cl1 Cd1 81.36(2) . 4_565 ?
Cd1 Cl2 Cd1 80.57(2) 4_565 . ?
Cd1 Cl3 Cd1 78.86(2) 4_565 . ?
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 111.6(3) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
O1 C4 C3 112.1(3) . . ?
O1 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
O1 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C1 N1 C3 113.6(3) . . ?
C1 N1 C2 109.6(3) . . ?
C3 N1 C2 110.3(3) . . ?
C1 N1 H1D 107.7 . . ?
C3 N1 H1D 107.7 . . ?
C2 N1 H1D 107.7 . . ?
C4 O1 H1 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 C3 C4 O1 53.0(5) . . . . ?
C4 C3 N1 C1 58.3(4) . . . . ?
C4 C3 N1 C2 -178.1(3) . . . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc221g9x
_database_code_depnum_ccdc_archive 'CCDC 1908028'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua' 'Southeast University'
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-04-09 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         'Cd Cl3, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cd Cl3 N O'
_chemical_formula_weight         308.91

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'
Cd Cd -0.8075 1.2024 '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'
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                   14.9224(15)
_cell_length_b                   6.7659(6)
_cell_length_c                   10.0562(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1015.31(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    438(2)
_cell_measurement_reflns_used    2469
_cell_measurement_theta_min      0.20861
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.884
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      438(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       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6332
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_full        25.016
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             971
_reflns_number_gt                676
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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)+(0.0942P)²+4.7790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         971
_refine_ls_number_parameters     55
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2244
_refine_ls_wR_factor_gt          0.2155
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.119
_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
O1 O 0.565(4) 0.360(5) 0.601(4) 0.356(14) Uani 0.5 1 d D U P . .
H1 H 0.5463 0.4031 0.6750 0.428 Uiso 0.5 1 d R U P . .
N1 N 0.665(2) 0.2500 0.419(3) 0.276(8) Uani 1 2 d DS TU P . .
H1A H 0.6117 0.2500 0.3782 0.331 Uiso 1 2 d R U P . .
C1 C 0.7177 0.2181 0.2916 0.259 Uani 0.5 1 d D U P . .
H1B H 0.6830 0.1422 0.2299 0.389 Uiso 0.5 1 d R U P . .
H1C H 0.7321 0.3437 0.2530 0.389 Uiso 0.5 1 d R U P . .
H1D H 0.7718 0.1485 0.3122 0.389 Uiso 0.5 1 d R U P . .
C2 C 0.7065 0.4433 0.4016 0.315 Uani 0.5 1 d D U P . .
H2A H 0.7259 0.4576 0.3114 0.472 Uiso 0.5 1 d R U P . .
H2B H 0.6645 0.5458 0.4226 0.472 Uiso 0.5 1 d R U P . .
H2C H 0.7572 0.4529 0.4597 0.472 Uiso 0.5 1 d R U P . .
C3 C 0.651(5) 0.449(3) 0.482(3) 0.323(10) Uani 0.5 1 d D U P . .
H3A H 0.6054 0.5261 0.4403 0.387 Uiso 0.5 1 d R U P . .
H3B H 0.7075 0.5171 0.4811 0.387 Uiso 0.5 1 d R U P . .
C4 C 0.642(4) 0.2500 0.553(5) 0.337(11) Uani 1 2 d DS TU P . .
H4B H 0.6103 0.1906 0.4798 0.405 Uiso 0.5 1 d R U P . .
H4A H 0.6719 0.1330 0.5712 0.405 Uiso 0.5 1 d R U P . .
Cd1 Cd 1.0000 0.5000 0.5000 0.0907(6) Uani 1 2 d S U P . .
Cl1 Cl 0.8967(3) 0.2500 0.6325(5) 0.1083(14) Uani 1 2 d S TU P . .
Cl2 Cl 0.8726(3) 0.7500 0.4396(6) 0.1134(14) Uani 1 2 d S TU P . .
Cl3 Cl 0.9722(3) 0.2500 0.3011(4) 0.1064(13) Uani 1 2 d S TU P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.444(19) . ?
O1 O1 1.49(6) 8_565 ?
O1 C3 1.85(6) . ?
O1 H1 0.8505 . ?
N1 C4 1.39(5) . ?
N1 C2 1.457(11) . ?
N1 C2 1.457(11) 8_565 ?
N1 C3 1.500(19) 8_565 ?
N1 C3 1.500(19) . ?
N1 C1 1.518(17) 8_565 ?
N1 C1 1.518(17) . ?
N1 H1A 0.8976 . ?
N1 H4B 1.0972 . ?
C1 C1 0.4315 8_565 ?
C1 C2 1.5635 8_565 ?
C1 C2 1.8903 . ?
C1 H1B 0.9575 . ?
C1 H1C 0.9584 . ?
C1 H1D 0.9578 . ?
C2 C3 1.15(6) . ?
C2 C1 1.5635 8_565 ?
C2 H2A 0.9568 . ?
C2 H2B 0.9581 . ?
C2 H2C 0.9572 . ?
C2 H3B 0.9427 . ?
C3 C4 1.528(19) . ?
C3 H2B 0.9096 . ?
C3 H3A 0.9577 . ?
C3 H3B 0.9578 . ?
C4 O1 1.444(19) 8_565 ?
C4 C3 1.528(19) 8_565 ?
C4 H4B 0.9600 . ?
C4 H4A 0.9293 . ?
Cd1 Cl2 2.616(3) 5_766 ?
Cd1 Cl2 2.616(3) . ?
Cd1 Cl1 2.648(3) . ?
Cd1 Cl1 2.648(3) 5_766 ?
Cd1 Cl3 2.652(3) . ?
Cd1 Cl3 2.652(3) 5_766 ?
Cd1 Cd1 3.3829(3) 4_746 ?
Cd1 Cd1 3.3829(3) 4_756 ?
Cl1 Cd1 2.648(3) 4_746 ?
Cl2 Cd1 2.616(3) 4_756 ?
Cl3 Cd1 2.652(3) 4_746 ?

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 O1 58.8(15) . 8_565 ?
C4 O1 C3 53.6(17) . . ?
O1 O1 C3 108.8(13) 8_565 . ?
C4 O1 H1 137.1 . . ?
O1 O1 H1 109.9 8_565 . ?
C3 O1 H1 133.6 . . ?
C4 N1 C2 102.9(17) . . ?
C4 N1 C2 102.9(17) . 8_565 ?
C2 N1 C2 127.7(18) . 8_565 ?
C4 N1 C3 63.7(14) . 8_565 ?
C2 N1 C3 156(4) . 8_565 ?
C2 N1 C3 46(2) 8_565 8_565 ?
C4 N1 C3 63.7(13) . . ?
C2 N1 C3 46(2) . . ?
C2 N1 C3 156(4) 8_565 . ?
C3 N1 C3 127(3) 8_565 . ?
C4 N1 C1 161(3) . 8_565 ?
C2 N1 C1 63.4(6) . 8_565 ?
C2 N1 C1 78.9(7) 8_565 8_565 ?
C3 N1 C1 123.7(18) 8_565 8_565 ?
C3 N1 C1 107.4(17) . 8_565 ?
C4 N1 C1 161(3) . . ?
C2 N1 C1 78.9(7) . . ?
C2 N1 C1 63.4(6) 8_565 . ?
C3 N1 C1 107.4(17) 8_565 . ?
C3 N1 C1 123.7(19) . . ?
C1 N1 C1 16.34(18) 8_565 . ?
C4 N1 H1A 102.7 . . ?
C2 N1 H1A 108.7 . . ?
C2 N1 H1A 108.7 8_565 . ?
C3 N1 H1A 94.0 8_565 . ?
C3 N1 H1A 94.0 . . ?
C1 N1 H1A 94.1 8_565 . ?
C1 N1 H1A 94.1 . . ?
C4 N1 H4B 43.5 . . ?
C2 N1 H4B 135.4 . . ?
C2 N1 H4B 93.1 8_565 . ?
C3 N1 H4B 48.3 8_565 . ?
C3 N1 H4B 89.5 . . ?
C1 N1 H4B 155.1 8_565 . ?
C1 N1 H4B 143.4 . . ?
H1A N1 H4B 65.9 . . ?
C1 C1 N1 81.83(9) 8_565 . ?
C1 C1 C2 134.3 8_565 8_565 ?
N1 C1 C2 56.4(5) . 8_565 ?
C1 C1 C2 36.3 8_565 . ?
N1 C1 C2 49.1(4) . . ?
C2 C1 C2 98.0 8_565 . ?
C1 C1 H1B 122.4 8_565 . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 91.5 8_565 . ?
C2 C1 H1B 139.8 . . ?
C1 C1 H1C 27.6 8_565 . ?
N1 C1 H1C 109.4 . . ?
C2 C1 H1C 158.4 8_565 . ?
C2 C1 H1C 62.8 . . ?
H1B C1 H1C 109.6 . . ?
C1 C1 H1D 119.5 8_565 . ?
N1 C1 H1D 108.8 . . ?
C2 C1 H1D 66.0 8_565 . ?
C2 C1 H1D 110.1 . . ?
H1B C1 H1D 109.4 . . ?
H1C C1 H1D 109.5 . . ?
C3 C2 N1 69.0(15) . . ?
C3 C2 C1 126(2) . 8_565 ?
N1 C2 C1 60.2(7) . 8_565 ?
C3 C2 C1 119.9(19) . . ?
N1 C2 C1 52.0(7) . . ?
C1 C2 C1 9.4 8_565 . ?
C3 C2 H2A 151.1 . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 50.8 8_565 . ?
C1 C2 H2A 60.0 . . ?
C3 C2 H2B 50.0 . . ?
N1 C2 H2B 110.3 . . ?
C1 C2 H2B 137.0 8_565 . ?
C1 C2 H2B 140.3 . . ?
H2A C2 H2B 109.4 . . ?
C3 C2 H2C 97.7 . . ?
N1 C2 H2C 108.8 . . ?
C1 C2 H2C 113.3 8_565 . ?
C1 C2 H2C 110.0 . . ?
H2A C2 H2C 109.4 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H3B 53.2 . . ?
N1 C2 H3B 112.3 . . ?
C1 C2 H3B 165.6 8_565 . ?
C1 C2 H3B 157.2 . . ?
H2A C2 H3B 138.2 . . ?
H2B C2 H3B 55.9 . . ?
H2C C2 H3B 55.6 . . ?
C2 C3 N1 65.1(16) . . ?
C2 C3 C4 111(3) . . ?
N1 C3 C4 55(2) . . ?
C2 C3 O1 159(2) . . ?
N1 C3 O1 94(3) . . ?
C4 C3 O1 49.5(16) . . ?
C2 C3 H2B 53.7 . . ?
N1 C3 H2B 109.9 . . ?
C4 C3 H2B 164.2 . . ?
O1 C3 H2B 143.8 . . ?
C2 C3 H3A 102.8 . . ?
N1 C3 H3A 113.9 . . ?
C4 C3 H3A 128.2 . . ?
O1 C3 H3A 87.9 . . ?
H2B C3 H3A 58.2 . . ?
C2 C3 H3B 52.0 . . ?
N1 C3 H3B 108.0 . . ?
C4 C3 H3B 120.7 . . ?
O1 C3 H3B 140.1 . . ?
H2B C3 H3B 57.0 . . ?
H3A C3 H3B 110.9 . . ?
N1 C4 O1 121(4) . 8_565 ?
N1 C4 O1 121(4) . . ?
O1 C4 O1 62(3) 8_565 . ?
N1 C4 C3 61.6(16) . . ?
O1 C4 C3 133(5) 8_565 . ?
O1 C4 C3 77(3) . . ?
N1 C4 C3 61.6(16) . 8_565 ?
O1 C4 C3 77(3) 8_565 8_565 ?
O1 C4 C3 133(5) . 8_565 ?
C3 C4 C3 123(3) . 8_565 ?
N1 C4 H4B 51.8 . . ?
O1 C4 H4B 69.7 8_565 . ?
O1 C4 H4B 94.9 . . ?
C3 C4 H4B 93.2 . . ?
C3 C4 H4B 47.2 8_565 . ?
N1 C4 H4A 94.1 . . ?
O1 C4 H4A 82.8 8_565 . ?
O1 C4 H4A 139.2 . . ?
C3 C4 H4A 142.9 . . ?
C3 C4 H4A 45.4 8_565 . ?
H4B C4 H4A 91.8 . . ?
Cl2 Cd1 Cl2 180.0 5_766 . ?
Cl2 Cd1 Cl1 83.86(12) 5_766 . ?
Cl2 Cd1 Cl1 96.14(13) . . ?
Cl2 Cd1 Cl1 96.14(13) 5_766 5_766 ?
Cl2 Cd1 Cl1 83.86(13) . 5_766 ?
Cl1 Cd1 Cl1 180.0 . 5_766 ?
Cl2 Cd1 Cl3 82.89(13) 5_766 . ?
Cl2 Cd1 Cl3 97.11(13) . . ?
Cl1 Cd1 Cl3 83.17(12) . . ?
Cl1 Cd1 Cl3 96.83(11) 5_766 . ?
Cl2 Cd1 Cl3 97.11(13) 5_766 5_766 ?
Cl2 Cd1 Cl3 82.89(13) . 5_766 ?
Cl1 Cd1 Cl3 96.84(12) . 5_766 ?
Cl1 Cd1 Cl3 83.16(12) 5_766 5_766 ?
Cl3 Cd1 Cl3 180.0 . 5_766 ?
Cl2 Cd1 Cd1 49.71(6) 5_766 4_746 ?
Cl2 Cd1 Cd1 130.29(6) . 4_746 ?
Cl1 Cd1 Cd1 50.30(6) . 4_746 ?
Cl1 Cd1 Cd1 129.70(6) 5_766 4_746 ?
Cl3 Cd1 Cd1 50.37(6) . 4_746 ?
Cl3 Cd1 Cd1 129.63(6) 5_766 4_746 ?
Cl2 Cd1 Cd1 130.29(6) 5_766 4_756 ?
Cl2 Cd1 Cd1 49.71(6) . 4_756 ?
Cl1 Cd1 Cd1 129.70(6) . 4_756 ?
Cl1 Cd1 Cd1 50.30(6) 5_766 4_756 ?
Cl3 Cd1 Cd1 129.63(6) . 4_756 ?
Cl3 Cd1 Cd1 50.37(6) 5_766 4_756 ?
Cd1 Cd1 Cd1 180.0 4_746 4_756 ?
Cd1 Cl1 Cd1 79.39(11) . 4_746 ?
Cd1 Cl2 Cd1 80.58(12) 4_756 . ?
Cd1 Cl3 Cd1 79.26(12) . 4_746 ?

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
C4 N1 C1 C1 -115(5) . . . 8_565 ?
C2 N1 C1 C1 -17.7(9) . . . 8_565 ?
C2 N1 C1 C1 -160.5(10) 8_565 . . 8_565 ?
C3 N1 C1 C1 -174(4) 8_565 . . 8_565 ?
C3 N1 C1 C1 -7(5) . . . 8_565 ?
C4 N1 C1 C2 45(4) . . . 8_565 ?
C2 N1 C1 C2 143(2) . . . 8_565 ?
C3 N1 C1 C2 -13(3) 8_565 . . 8_565 ?
C3 N1 C1 C2 153(5) . . . 8_565 ?
C1 N1 C1 C2 160.5(11) 8_565 . . 8_565 ?
C4 N1 C1 C2 -97(6) . . . . ?
C2 N1 C1 C2 -143(2) 8_565 . . . ?
C3 N1 C1 C2 -156(5) 8_565 . . . ?
C3 N1 C1 C2 11(4) . . . . ?
C1 N1 C1 C2 17.7(9) 8_565 . . . ?
C4 N1 C2 C3 -31(4) . . . . ?
C2 N1 C2 C3 -149(5) 8_565 . . . ?
C3 N1 C2 C3 -84(4) 8_565 . . . ?
C1 N1 C2 C3 162(4) 8_565 . . . ?
C1 N1 C2 C3 168(4) . . . . ?
C4 N1 C2 C1 166(3) . . . 8_565 ?
C2 N1 C2 C1 48.6(18) 8_565 . . 8_565 ?
C3 N1 C2 C1 114(6) 8_565 . . 8_565 ?
C3 N1 C2 C1 -162(4) . . . 8_565 ?
C1 N1 C2 C1 5.5(3) . . . 8_565 ?
C4 N1 C2 C1 161(4) . . . . ?
C2 N1 C2 C1 43.1(15) 8_565 . . . ?
C3 N1 C2 C1 108(6) 8_565 . . . ?
C3 N1 C2 C1 -168(4) . . . . ?
C1 N1 C2 C1 -5.5(3) 8_565 . . . ?
C1 C1 C2 C3 136(3) 8_565 . . . ?
N1 C1 C2 C3 -13(4) . . . . ?
C2 C1 C2 C3 -44(3) 8_565 . . . ?
C1 C1 C2 N1 149.4(17) 8_565 . . . ?
C2 C1 C2 N1 -30.6(17) 8_565 . . . ?
N1 C1 C2 C1 -149.4(17) . . . 8_565 ?
C2 C1 C2 C1 180.0 8_565 . . 8_565 ?
C1 C2 C3 N1 19(4) 8_565 . . . ?
C1 C2 C3 N1 11(4) . . . . ?
N1 C2 C3 C4 30(4) . . . . ?
C1 C2 C3 C4 49(7) 8_565 . . . ?
C1 C2 C3 C4 41(6) . . . . ?
N1 C2 C3 O1 9(15) . . . . ?
C1 C2 C3 O1 29(18) 8_565 . . . ?
C1 C2 C3 O1 20(18) . . . . ?
C4 N1 C3 C2 145(5) . . . . ?
C2 N1 C3 C2 85(5) 8_565 . . . ?
C3 N1 C3 C2 149(6) 8_565 . . . ?
C1 N1 C3 C2 -17(4) 8_565 . . . ?
C1 N1 C3 C2 -15(5) . . . . ?
C2 N1 C3 C4 -145(5) . . . . ?
C2 N1 C3 C4 -60(7) 8_565 . . . ?
C3 N1 C3 C4 4(9) 8_565 . . . ?
C1 N1 C3 C4 -162(4) 8_565 . . . ?
C1 N1 C3 C4 -160(5) . . . . ?
C4 N1 C3 O1 -31(3) . . . . ?
C2 N1 C3 O1 -177(5) . . . . ?
C2 N1 C3 O1 -91(8) 8_565 . . . ?
C3 N1 C3 O1 -27(10) 8_565 . . . ?
C1 N1 C3 O1 167(3) 8_565 . . . ?
C1 N1 C3 O1 169(3) . . . . ?
C4 O1 C3 C2 25(15) . . . . ?
O1 O1 C3 C2 4(17) 8_565 . . . ?
C4 O1 C3 N1 34(4) . . . . ?
O1 O1 C3 N1 12(4) 8_565 . . . ?
O1 O1 C3 C4 -21(3) 8_565 . . . ?
C2 N1 C4 O1 150(2) . . . 8_565 ?
C2 N1 C4 O1 -76(4) 8_565 . . 8_565 ?
C3 N1 C4 O1 -51(5) 8_565 . . 8_565 ?
C3 N1 C4 O1 126(5) . . . 8_565 ?
C1 N1 C4 O1 -169(4) 8_565 . . 8_565 ?
C1 N1 C4 O1 -116(7) . . . 8_565 ?
C2 N1 C4 O1 76(4) . . . . ?
C2 N1 C4 O1 -150(2) 8_565 . . . ?
C3 N1 C4 O1 -126(5) 8_565 . . . ?
C3 N1 C4 O1 51(5) . . . . ?
C1 N1 C4 O1 116(7) 8_565 . . . ?
C1 N1 C4 O1 169(4) . . . . ?
C2 N1 C4 C3 25(4) . . . . ?
C2 N1 C4 C3 159(5) 8_565 . . . ?
C3 N1 C4 C3 -176(8) 8_565 . . . ?
C1 N1 C4 C3 65(6) 8_565 . . . ?
C1 N1 C4 C3 118(6) . . . . ?
C2 N1 C4 C3 -159(5) . . . 8_565 ?
C2 N1 C4 C3 -25(4) 8_565 . . 8_565 ?
C3 N1 C4 C3 176(8) . . . 8_565 ?
C1 N1 C4 C3 -118(6) 8_565 . . 8_565 ?
C1 N1 C4 C3 -65(6) . . . 8_565 ?
O1 O1 C4 N1 112(4) 8_565 . . . ?
C3 O1 C4 N1 -45(3) . . . . ?
C3 O1 C4 O1 -156(4) . . . 8_565 ?
O1 O1 C4 C3 156(4) 8_565 . . . ?
O1 O1 C4 C3 33(3) 8_565 . . 8_565 ?
C3 O1 C4 C3 -123(7) . . . 8_565 ?
C2 C3 C4 N1 -34(4) . . . . ?
O1 C3 C4 N1 137(4) . . . . ?
C2 C3 C4 O1 -141(5) . . . 8_565 ?
N1 C3 C4 O1 -108(6) . . . 8_565 ?
O1 C3 C4 O1 29(3) . . . 8_565 ?
C2 C3 C4 O1 -171(6) . . . . ?
N1 C3 C4 O1 -137(4) . . . . ?
C2 C3 C4 C3 -37(12) . . . 8_565 ?
N1 C3 C4 C3 -4(8) . . . 8_565 ?
O1 C3 C4 C3 133(8) . . . 8_565 ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.145

_vrf_PLAT260_1                   
;
PROBLEM:  Large Average Ueq of Residue Including        O1      0.312 Check   
RESPONSE: The molecule  was disordered at high temperature phase.
;

# end Validation Reply Form

####################################################################### 
# 
# 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_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc21bw9l
_database_code_depnum_ccdc_archive 'CCDC 1887289'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua' 'Southeast University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-09 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         'Cd Cl3, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cd Cl3 N O'
_chemical_formula_weight         308.91

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'
Cd Cd -0.8075 1.2024 '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'
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                   9.9590(3)
_cell_length_b                   14.4583(4)
_cell_length_c                   6.8309(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.416(3)
_cell_angle_gamma                90
_cell_volume                     979.19(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4999
_cell_measurement_theta_min      2.8030
_cell_measurement_theta_max      31.6440

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.990
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (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       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7355
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0399
_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       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.491
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_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             1716
_reflns_number_gt                1545
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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)+(0.0411P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.137(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1715
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.3149(3) 0.23354(14) 0.5244(5) 0.0498(7) Uani 1 1 d . . . . .
H1 H 0.3866 0.2551 0.5731 0.075 Uiso 1 1 calc R U . . .
N1 N 0.2273(2) 0.10450(14) 0.8011(4) 0.0292(6) Uani 1 1 d . . . . .
H1E H 0.2307 0.1658 0.8318 0.035 Uiso 1 1 d R U . . .
C1 C 0.0933(3) 0.0856(2) 0.6965(6) 0.0483(8) Uani 1 1 d . . . . .
H1A H 0.0781 0.1267 0.5862 0.073 Uiso 1 1 calc R U . . .
H1B H 0.0248 0.0950 0.7844 0.073 Uiso 1 1 calc R U . . .
H1C H 0.0901 0.0227 0.6509 0.073 Uiso 1 1 calc R U . . .
C2 C 0.2430(4) 0.0514(2) 0.9889(5) 0.0443(8) Uani 1 1 d . . . . .
H2A H 0.1767 0.0717 1.0727 0.066 Uiso 1 1 calc R U . . .
H2B H 0.3316 0.0615 1.0534 0.066 Uiso 1 1 calc R U . . .
H2C H 0.2307 -0.0134 0.9614 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3303(4) 0.1372(2) 0.4919(5) 0.0467(9) Uani 1 1 d . . . . .
H4A H 0.4106 0.1268 0.4250 0.056 Uiso 1 1 calc R U . . .
H4B H 0.2533 0.1147 0.4077 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3414(3) 0.08427(19) 0.6823(5) 0.0349(7) Uani 1 1 d . . . . .
H3A H 0.3430 0.0185 0.6542 0.042 Uiso 1 1 calc R U . . .
H3B H 0.4255 0.1002 0.7579 0.042 Uiso 1 1 calc R U . . .
Cd1 Cd 0.76445(2) 0.24994(2) -0.09331(4) 0.02717(16) Uani 1 1 d . . . . .
Cl1 Cl 0.74183(8) 0.38649(4) 0.15172(10) 0.0324(2) Uani 1 1 d . . . . .
Cl2 Cl 0.94207(7) 0.18237(4) 0.18282(11) 0.0343(2) Uani 1 1 d . . . . .
Cl3 Cl 0.59015(7) 0.17012(4) 0.13289(10) 0.0319(2) 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 1.421(4) . ?
O1 H1 0.8200 . ?
N1 C1 1.479(4) . ?
N1 C3 1.486(4) . ?
N1 C2 1.490(4) . ?
N1 H1E 0.9099 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 C3 1.504(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
Cd1 Cl1 2.6118(6) . ?
Cd1 Cl1 2.6270(7) 4_565 ?
Cd1 Cl2 2.6336(7) 4_565 ?
Cd1 Cl2 2.6478(7) . ?
Cd1 Cl3 2.6897(7) 4_565 ?
Cd1 Cl3 2.6905(7) . ?
Cd1 Cd1 3.41543(10) 4_566 ?
Cd1 Cd1 3.41547(10) 4_565 ?
Cl1 Cd1 2.6270(7) 4_566 ?
Cl2 Cd1 2.6336(7) 4_566 ?
Cl3 Cd1 2.6897(7) 4_566 ?

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 . . ?
C1 N1 C3 113.6(3) . . ?
C1 N1 C2 109.7(2) . . ?
C3 N1 C2 110.2(2) . . ?
C1 N1 H1E 107.6 . . ?
C3 N1 H1E 107.7 . . ?
C2 N1 H1E 107.7 . . ?
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 . . ?
O1 C4 C3 111.3(3) . . ?
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 . . ?
N1 C3 C4 112.0(3) . . ?
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 . . ?
Cl1 Cd1 Cl1 170.16(3) . 4_565 ?
Cl1 Cd1 Cl2 101.22(2) . 4_565 ?
Cl1 Cd1 Cl2 85.09(2) 4_565 4_565 ?
Cl1 Cd1 Cl2 85.10(2) . . ?
Cl1 Cd1 Cl2 101.83(2) 4_565 . ?
Cl2 Cd1 Cl2 96.35(3) 4_565 . ?
Cl1 Cd1 Cl3 91.82(2) . 4_565 ?
Cl1 Cd1 Cl3 81.51(2) 4_565 4_565 ?
Cl2 Cd1 Cl3 82.03(2) 4_565 4_565 ?
Cl2 Cd1 Cl3 176.19(2) . 4_565 ?
Cl1 Cd1 Cl3 81.77(2) . . ?
Cl1 Cd1 Cl3 92.24(2) 4_565 . ?
Cl2 Cd1 Cl3 176.35(2) 4_565 . ?
Cl2 Cd1 Cl3 81.75(2) . . ?
Cl3 Cd1 Cl3 100.06(3) 4_565 . ?
Cl1 Cd1 Cd1 49.504(15) . 4_566 ?
Cl1 Cd1 Cd1 130.942(16) 4_565 4_566 ?
Cl2 Cd1 Cd1 130.081(16) 4_565 4_566 ?
Cl2 Cd1 Cd1 49.526(15) . 4_566 ?
Cl3 Cd1 Cd1 129.362(15) 4_565 4_566 ?
Cl3 Cd1 Cd1 50.582(15) . 4_566 ?
Cl1 Cd1 Cd1 130.436(16) . 4_565 ?
Cl1 Cd1 Cd1 49.118(14) 4_565 4_565 ?
Cl2 Cd1 Cd1 49.890(16) 4_565 4_565 ?
Cl2 Cd1 Cd1 130.504(15) . 4_565 ?
Cl3 Cd1 Cd1 50.604(14) 4_565 4_565 ?
Cl3 Cd1 Cd1 129.450(16) . 4_565 ?
Cd1 Cd1 Cd1 179.940(10) 4_566 4_565 ?
Cd1 Cl1 Cd1 81.379(17) . 4_566 ?
Cd1 Cl2 Cd1 80.584(19) 4_566 . ?
Cd1 Cl3 Cd1 78.812(18) 4_566 . ?

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 56.9(3) . . . . ?
C2 N1 C3 C4 -179.5(2) . . . . ?
O1 C4 C3 N1 53.5(4) . . . . ?

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
O1 H1 Cl3 0.82 2.30 3.101(3) 165.9 4_566
N1 H1E O1 0.91 2.08 2.884(3) 146.0 4_566
C1 H1B Cl1 0.96 2.89 3.508(3) 123.1 4_466
C2 H2A Cl2 0.96 2.99 3.882(3) 155.9 1_456
C4 H4A Cl3 0.97 2.87 3.760(3) 152.7 .
C3 H3A Cl1 0.97 2.90 3.703(3) 141.2 2_645

_refine_diff_density_max         0.703
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_1-443K
_audit_block_doi                 10.5517/ccdc.csd.cc21bwbm
_database_code_depnum_ccdc_archive 'CCDC 1887290'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua' 'Southeast University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-09 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         'Cd Cl3, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cd Cl3 N O'
_chemical_formula_weight         308.91
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'
Cd Cd -0.8075 1.2024 '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'
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                   14.9615(14)
_cell_length_b                   6.7750(4)
_cell_length_c                   10.0904(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1022.81(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    443(2)
_cell_measurement_reflns_used    1612
_cell_measurement_theta_min      3.3690
_cell_measurement_theta_max      29.0690

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.863
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      443(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       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4344
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.435
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             978
_reflns_number_gt                620
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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)+(0.0768P)²+0.3069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         977
_refine_ls_number_parameters     58
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.081
_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
O1 O 0.557(2) 0.345(4) 0.592(2) 0.377(11) Uani 0.5 1 d D U P . .
H1 H 0.5381 0.3879 0.6667 0.453 Uiso 0.5 1 d R U P . .
N1 N 0.6638(10) 0.2500 0.4181(16) 0.281(5) Uani 1 2 d DS TU P . .
H1A H 0.6103 0.2500 0.3772 0.337 Uiso 1 2 d R U P . .
C1 C 0.7177 0.2181 0.2916 0.259 Uani 0.5 1 d D U P . .
H1B H 0.6830 0.1422 0.2299 0.389 Uiso 0.5 1 d R U P . .
H1C H 0.7321 0.3437 0.2530 0.389 Uiso 0.5 1 d R U P . .
H1D H 0.7718 0.1485 0.3122 0.389 Uiso 0.5 1 d R U P . .
C2 C 0.7065 0.4433 0.4016 0.315 Uani 0.5 1 d D U P . .
H2A H 0.7259 0.4576 0.3114 0.472 Uiso 0.5 1 d R U P . .
H2B H 0.6645 0.5458 0.4226 0.472 Uiso 0.5 1 d R U P . .
H2C H 0.7572 0.4529 0.4597 0.472 Uiso 0.5 1 d R U P . .
C3 C 0.641(3) 0.458(3) 0.464(2) 0.328(8) Uani 0.5 1 d D U P . .
H3A H 0.5951 0.5352 0.4227 0.393 Uiso 0.5 1 d R U P . .
H3B H 0.6972 0.5263 0.4634 0.393 Uiso 0.5 1 d R U P . .
C4 C 0.655(2) 0.353(5) 0.588(3) 0.358(10) Uani 0.5 1 d D U P . .
H4A H 0.6854 0.2245 0.6064 0.430 Uiso 0.5 1 d R U P . .
H4B H 0.6697 0.4468 0.6562 0.430 Uiso 0.5 1 d R U P . .
Cd1 Cd 1.0000 0.5000 0.5000 0.0975(4) Uani 1 2 d S U P . .
Cl1 Cl 0.89711(15) 0.2500 0.6313(2) 0.1189(8) Uani 1 2 d S TU P . .
Cl2 Cl 0.87283(14) 0.7500 0.4396(3) 0.1233(8) Uani 1 2 d S TU P . .
Cl3 Cl 0.97254(17) 0.2500 0.3016(2) 0.1136(7) Uani 1 2 d S TU P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 O1 1.29(5) 8_565 ?
O1 C4 1.468(18) . ?
O1 H1 0.8532 . ?
N1 C2 1.467(6) . ?
N1 C2 1.467(6) 8_565 ?
N1 C3 1.522(17) 8_565 ?
N1 C3 1.522(17) . ?
N1 C1 1.525(13) 8_565 ?
N1 C1 1.525(13) . ?
N1 C4 1.86(4) 8_565 ?
N1 H1A 0.9001 . ?
C1 C1 0.4321 8_565 ?
C1 C2 1.5672 8_565 ?
C1 C2 1.8942 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C3 1.17(4) . ?
C2 C1 1.5672 8_565 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H3B 0.8513 . ?
C3 C4 1.451(18) . ?
C3 H2B 0.8102 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9601 . ?
C4 C4 1.40(7) 8_565 ?
C4 H4A 0.9998 . ?
C4 H4B 0.9599 . ?
Cd1 Cl2 2.6193(16) . ?
Cd1 Cl2 2.6193(16) 5_766 ?
Cd1 Cl1 2.6448(15) 5_766 ?
Cd1 Cl1 2.6448(15) . ?
Cd1 Cl3 2.6546(17) . ?
Cd1 Cl3 2.6546(17) 5_766 ?
Cd1 Cd1 3.3875(2) 4_756 ?
Cd1 Cd1 3.3875(2) 4_746 ?
Cl1 Cd1 2.6448(15) 4_746 ?
Cl2 Cd1 2.6193(16) 4_756 ?
Cl3 Cd1 2.6546(17) 4_746 ?

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 O1 C4 92(2) 8_565 . ?
O1 O1 H1 109.8 8_565 . ?
C4 O1 H1 110.4 . . ?
C2 N1 C2 126.5(10) . 8_565 ?
C2 N1 C3 163(2) . 8_565 ?
C2 N1 C3 46.1(15) 8_565 8_565 ?
C2 N1 C3 46.1(15) . . ?
C2 N1 C3 163(2) 8_565 . ?
C3 N1 C3 135(3) 8_565 . ?
C2 N1 C1 63.1(4) . 8_565 ?
C2 N1 C1 78.5(6) 8_565 8_565 ?
C3 N1 C1 120.4(14) 8_565 8_565 ?
C3 N1 C1 104.1(14) . 8_565 ?
C2 N1 C1 78.5(6) . . ?
C2 N1 C1 63.1(4) 8_565 . ?
C3 N1 C1 104.1(14) 8_565 . ?
C3 N1 C1 120.4(14) . . ?
C1 N1 C1 16.29(14) 8_565 . ?
C2 N1 C4 118.1(14) . 8_565 ?
C2 N1 C4 78.3(12) 8_565 8_565 ?
C3 N1 C4 49.7(10) 8_565 8_565 ?
C3 N1 C4 93(2) . 8_565 ?
C1 N1 C4 149.6(14) 8_565 8_565 ?
C1 N1 C4 139.1(13) . 8_565 ?
C2 N1 H1A 109.6 . . ?
C2 N1 H1A 109.6 8_565 . ?
C3 N1 H1A 86.6 8_565 . ?
C3 N1 H1A 86.6 . . ?
C1 N1 H1A 95.0 8_565 . ?
C1 N1 H1A 95.0 . . ?
C4 N1 H1A 111.2 8_565 . ?
C1 C1 N1 81.85(7) 8_565 . ?
C1 C1 C2 134.2 8_565 8_565 ?
N1 C1 C2 56.6(3) . 8_565 ?
C1 C1 C2 36.3 8_565 . ?
N1 C1 C2 49.4(2) . . ?
C2 C1 C2 97.9 8_565 . ?
C1 C1 H1B 122.4 8_565 . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 91.6 8_565 . ?
C2 C1 H1B 139.8 . . ?
C1 C1 H1C 27.6 8_565 . ?
N1 C1 H1C 109.4 . . ?
C2 C1 H1C 158.3 8_565 . ?
C2 C1 H1C 62.9 . . ?
H1B C1 H1C 109.5 . . ?
C1 C1 H1D 119.4 8_565 . ?
N1 C1 H1D 109.5 . . ?
C2 C1 H1D 66.0 8_565 . ?
C2 C1 H1D 110.1 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C3 C2 N1 69.4(11) . . ?
C3 C2 C1 122.0(12) . 8_565 ?
N1 C2 C1 60.3(5) . 8_565 ?
C3 C2 C1 117.3(11) . . ?
N1 C2 C1 52.1(5) . . ?
C1 C2 C1 9.4 8_565 . ?
C3 C2 H2A 139.1 . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 50.7 8_565 . ?
C1 C2 H2A 59.9 . . ?
C3 C2 H2B 43.3 . . ?
N1 C2 H2B 109.6 . . ?
C1 C2 H2B 136.9 8_565 . ?
C1 C2 H2B 140.3 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.0 . . ?
N1 C2 H2C 109.6 . . ?
C1 C2 H2C 113.3 8_565 . ?
C1 C2 H2C 110.0 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H3B 53.9 . . ?
N1 C2 H3B 115.8 . . ?
C1 C2 H3B 175.8 8_565 . ?
C1 C2 H3B 167.4 . . ?
H2A C2 H3B 132.7 . . ?
H2B C2 H3B 41.7 . . ?
H2C C2 H3B 68.8 . . ?
C2 C3 C4 107(2) . . ?
C2 C3 N1 64.5(11) . . ?
C4 C3 N1 77(2) . . ?
C2 C3 H2B 54.4 . . ?
C4 C3 H2B 137.9 . . ?
N1 C3 H2B 115.1 . . ?
C2 C3 H3A 114.1 . . ?
C4 C3 H3A 138.4 . . ?
N1 C3 H3A 122.1 . . ?
H2B C3 H3A 71.4 . . ?
C2 C3 H3B 45.8 . . ?
C4 C3 H3B 96.6 . . ?
N1 C3 H3B 104.4 . . ?
H2B C3 H3B 42.2 . . ?
H3A C3 H3B 111.0 . . ?
C4 C4 C3 119.2(17) 8_565 . ?
C4 C4 O1 88(2) 8_565 . ?
C3 C4 O1 84(2) . . ?
C4 C4 H4A 29.2 8_565 . ?
C3 C4 H4A 130.7 . . ?
O1 C4 H4A 114.4 . . ?
C4 C4 H4B 131.3 8_565 . ?
C3 C4 H4B 109.2 . . ?
O1 C4 H4B 103.2 . . ?
H4A C4 H4B 110.0 . . ?
Cl2 Cd1 Cl2 180.0 . 5_766 ?
Cl2 Cd1 Cl1 83.80(6) . 5_766 ?
Cl2 Cd1 Cl1 96.20(6) 5_766 5_766 ?
Cl2 Cd1 Cl1 96.20(6) . . ?
Cl2 Cd1 Cl1 83.80(6) 5_766 . ?
Cl1 Cd1 Cl1 180.0 5_766 . ?
Cl2 Cd1 Cl3 97.16(6) . . ?
Cl2 Cd1 Cl3 82.84(6) 5_766 . ?
Cl1 Cd1 Cl3 96.94(6) 5_766 . ?
Cl1 Cd1 Cl3 83.07(6) . . ?
Cl2 Cd1 Cl3 82.84(6) . 5_766 ?
Cl2 Cd1 Cl3 97.16(6) 5_766 5_766 ?
Cl1 Cd1 Cl3 83.07(6) 5_766 5_766 ?
Cl1 Cd1 Cl3 96.93(6) . 5_766 ?
Cl3 Cd1 Cl3 180.0 . 5_766 ?
Cl2 Cd1 Cd1 49.71(3) . 4_756 ?
Cl2 Cd1 Cd1 130.29(3) 5_766 4_756 ?
Cl1 Cd1 Cd1 50.18(3) 5_766 4_756 ?
Cl1 Cd1 Cd1 129.82(3) . 4_756 ?
Cl3 Cd1 Cd1 129.65(3) . 4_756 ?
Cl3 Cd1 Cd1 50.35(3) 5_766 4_756 ?
Cl2 Cd1 Cd1 130.29(3) . 4_746 ?
Cl2 Cd1 Cd1 49.71(3) 5_766 4_746 ?
Cl1 Cd1 Cd1 129.82(3) 5_766 4_746 ?
Cl1 Cd1 Cd1 50.18(3) . 4_746 ?
Cl3 Cd1 Cd1 50.35(3) . 4_746 ?
Cl3 Cd1 Cd1 129.65(3) 5_766 4_746 ?
Cd1 Cd1 Cd1 180.0 4_756 4_746 ?
Cd1 Cl1 Cd1 79.65(5) . 4_746 ?
Cd1 Cl2 Cd1 80.58(6) 4_756 . ?
Cd1 Cl3 Cd1 79.29(6) . 4_746 ?

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 C1 C1 -18.3(5) . . . 8_565 ?
C2 N1 C1 C1 -159.8(5) 8_565 . . 8_565 ?
C3 N1 C1 C1 178.5(17) 8_565 . . 8_565 ?
C3 N1 C1 C1 1.7(19) . . . 8_565 ?
C4 N1 C1 C1 -138.3(18) 8_565 . . 8_565 ?
C2 N1 C1 C2 141.5(10) . . . 8_565 ?
C3 N1 C1 C2 -21.7(14) 8_565 . . 8_565 ?
C3 N1 C1 C2 162(2) . . . 8_565 ?
C1 N1 C1 C2 159.8(5) 8_565 . . 8_565 ?
C4 N1 C1 C2 21.5(15) 8_565 . . 8_565 ?
C2 N1 C1 C2 -141.5(10) 8_565 . . . ?
C3 N1 C1 C2 -163(2) 8_565 . . . ?
C3 N1 C1 C2 20.0(16) . . . . ?
C1 N1 C1 C2 18.3(5) 8_565 . . . ?
C4 N1 C1 C2 -120(2) 8_565 . . . ?
C2 N1 C2 C3 -161(2) 8_565 . . . ?
C3 N1 C2 C3 -103(6) 8_565 . . . ?
C1 N1 C2 C3 150.1(16) 8_565 . . . ?
C1 N1 C2 C3 155.8(17) . . . . ?
C4 N1 C2 C3 -64(2) 8_565 . . . ?
C2 N1 C2 C1 49.4(10) 8_565 . . 8_565 ?
C3 N1 C2 C1 107(6) 8_565 . . 8_565 ?
C3 N1 C2 C1 -150.1(16) . . . 8_565 ?
C1 N1 C2 C1 5.67(15) . . . 8_565 ?
C4 N1 C2 C1 145.7(15) 8_565 . . 8_565 ?
C2 N1 C2 C1 43.7(9) 8_565 . . . ?
C3 N1 C2 C1 101(6) 8_565 . . . ?
C3 N1 C2 C1 -155.8(17) . . . . ?
C1 N1 C2 C1 -5.67(15) 8_565 . . . ?
C4 N1 C2 C1 140.0(16) 8_565 . . . ?
C1 C1 C2 C3 122.7(13) 8_565 . . . ?
N1 C1 C2 C3 -25.6(17) . . . . ?
C2 C1 C2 C3 -57.3(13) 8_565 . . . ?
C1 C1 C2 N1 148.3(8) 8_565 . . . ?
C2 C1 C2 N1 -31.7(8) 8_565 . . . ?
N1 C1 C2 C1 -148.3(8) . . . 8_565 ?
C2 C1 C2 C1 180.0 8_565 . . 8_565 ?
N1 C2 C3 C4 66(2) . . . . ?
C1 C2 C3 C4 97(2) 8_565 . . . ?
C1 C2 C3 C4 87(2) . . . . ?
C1 C2 C3 N1 30.7(15) 8_565 . . . ?
C1 C2 C3 N1 21.4(14) . . . . ?
C2 N1 C3 C2 70(6) 8_565 . . . ?
C3 N1 C3 C2 157(3) 8_565 . . . ?
C1 N1 C3 C2 -27.3(14) 8_565 . . . ?
C1 N1 C3 C2 -28(2) . . . . ?
C4 N1 C3 C2 127.3(13) 8_565 . . . ?
C2 N1 C3 C4 -117(2) . . . . ?
C2 N1 C3 C4 -47(6) 8_565 . . . ?
C3 N1 C3 C4 40(5) 8_565 . . . ?
C1 N1 C3 C4 -144.0(17) 8_565 . . . ?
C1 N1 C3 C4 -144.5(17) . . . . ?
C4 N1 C3 C4 10.6(15) 8_565 . . . ?
C2 C3 C4 C4 -74(2) . . . 8_565 ?
N1 C3 C4 C4 -16(2) . . . 8_565 ?
C2 C3 C4 O1 -158(2) . . . . ?
N1 C3 C4 O1 -100(3) . . . . ?
O1 O1 C4 C4 0.001(1) 8_565 . . 8_565 ?
O1 O1 C4 C3 119.7(15) 8_565 . . . ?

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 O1 0.96 2.42 3.30(5) 151.9 5_666
C2 H2C Cl2 0.96 2.66 3.2645(16) 121.2 .
N1 H1A Cl3 0.90 2.74 3.619(18) 166.1 6_556
O1 H1 Cl3 0.85 2.81 3.49(2) 137.8 2_665

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.089

_vrf_PLAT260_1-443K              
;
PROBLEM: Large Average Ueq of Residue Including        O1      0.319 Check  
RESPONSE: The molecule  was disordered at high temperature phase.
;

# end Validation Reply Form

####################################################################### 
# 
# 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_413K
_audit_block_doi                 10.5517/ccdc.csd.cc220bjz
_database_code_depnum_ccdc_archive 'CCDC 1906950'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ni Hua' 'Southeast University'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-04-09 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         'Cd Cl3, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cd Cl3 N O'
_chemical_formula_weight         308.91

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'
Cd Cd -0.8075 1.2024 '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'
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                   10.0482(5)
_cell_length_b                   14.6113(7)
_cell_length_c                   6.8335(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.511(4)
_cell_angle_gamma                90
_cell_volume                     998.64(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    413(2)
_cell_measurement_reflns_used    5983
_cell_measurement_theta_min      3.2860
_cell_measurement_theta_max      30.6950

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.932
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      413(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       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6964
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1743
_reflns_number_gt                1587
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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)+(0.0745P)²+0.9007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1743
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Cd1 Cd 0.23418(4) 0.25033(2) 0.58844(5) 0.0482(2) Uani 1 1 d . . . . .
Cl1 Cl 0.25382(13) 0.11437(8) 0.34333(15) 0.0582(3) Uani 1 1 d . . . . .
Cl2 Cl 0.05816(12) 0.31745(9) 0.31220(16) 0.0615(4) Uani 1 1 d . . . . .
Cl3 Cl 0.40773(12) 0.32804(9) 0.36238(16) 0.0579(3) Uani 1 1 d . . . . .
O1 O 0.6821(6) 0.2319(4) 0.4750(9) 0.0971(17) Uani 1 1 d . . . . .
H1 H 0.6080 0.2547 0.4473 0.146 Uiso 1 1 calc R U . . .
N1 N 0.7701(4) 0.1040(3) 0.2030(6) 0.0574(10) Uani 1 1 d . . . . .
H1D H 0.7671 0.1695 0.1723 0.069 Uiso 1 1 calc R U . . .
C1 C 0.9016(7) 0.0841(6) 0.3082(11) 0.101(2) Uani 1 1 d . . . . .
H1A H 0.9174 0.1248 0.4183 0.151 Uiso 1 1 calc R U . . .
H1B H 0.9699 0.0925 0.2208 0.151 Uiso 1 1 calc R U . . .
H1C H 0.9033 0.0220 0.3541 0.151 Uiso 1 1 calc R U . . .
C2 C 0.7549(8) 0.0529(5) 0.0134(9) 0.094(2) Uani 1 1 d . . . . .
H2A H 0.7611 -0.0116 0.0392 0.141 Uiso 1 1 calc R U . . .
H2B H 0.8244 0.0709 -0.0657 0.141 Uiso 1 1 calc R U . . .
H2C H 0.6694 0.0666 -0.0553 0.141 Uiso 1 1 calc R U . . .
C3 C 0.6580(6) 0.0835(4) 0.3203(9) 0.0728(14) Uani 1 1 d . . . . .
H3A H 0.6579 0.0186 0.3504 0.087 Uiso 1 1 calc R U . . .
H3B H 0.5743 0.0980 0.2439 0.087 Uiso 1 1 calc R U . . .
C4 C 0.6682(8) 0.1372(5) 0.5083(9) 0.090(2) Uani 1 1 d . . . . .
H4A H 0.5887 0.1267 0.5752 0.108 Uiso 1 1 calc R U . . .
H4B H 0.7447 0.1158 0.5933 0.108 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
Cd1 Cl1 2.6181(11) . ?
Cd1 Cl1 2.6296(11) 4_566 ?
Cd1 Cl2 2.6394(12) 4_566 ?
Cd1 Cl2 2.6480(12) . ?
Cd1 Cl3 2.6887(11) 4_566 ?
Cd1 Cl3 2.6896(11) . ?
Cd1 Cd1 3.41674(15) 4_566 ?
Cd1 Cd1 3.41679(15) 4_565 ?
Cl1 Cd1 2.6296(11) 4_565 ?
Cl2 Cd1 2.6394(12) 4_565 ?
Cl3 Cd1 2.6887(11) 4_565 ?
O1 C4 1.411(8) . ?
O1 H1 0.8200 . ?
N1 C1 1.472(8) . ?
N1 C3 1.474(7) . ?
N1 C2 1.490(7) . ?
N1 H1D 0.9800 . ?
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 1.501(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 171.39(6) . 4_566 ?
Cl1 Cd1 Cl2 100.48(4) . 4_566 ?
Cl1 Cd1 Cl2 84.85(4) 4_566 4_566 ?
Cl1 Cd1 Cl2 84.90(4) . . ?
Cl1 Cd1 Cl2 101.32(4) 4_566 . ?
Cl2 Cd1 Cl2 96.49(5) 4_566 . ?
Cl1 Cd1 Cl3 92.21(4) . 4_566 ?
Cl1 Cd1 Cl3 81.75(4) 4_566 4_566 ?
Cl2 Cd1 Cl3 82.11(4) 4_566 4_566 ?
Cl2 Cd1 Cl3 176.53(4) . 4_566 ?
Cl1 Cd1 Cl3 81.95(4) . . ?
Cl1 Cd1 Cl3 92.95(4) 4_566 . ?
Cl2 Cd1 Cl3 177.01(4) 4_566 . ?
Cl2 Cd1 Cl3 81.94(4) . . ?
Cl3 Cd1 Cl3 99.60(5) 4_566 . ?
Cl1 Cd1 Cd1 130.16(3) . 4_566 ?
Cl1 Cd1 Cd1 49.23(2) 4_566 4_566 ?
Cl2 Cd1 Cd1 49.86(3) 4_566 4_566 ?
Cl2 Cd1 Cd1 130.52(3) . 4_566 ?
Cl3 Cd1 Cd1 50.57(2) 4_566 4_566 ?
Cl3 Cd1 Cd1 129.63(2) . 4_566 ?
Cl1 Cd1 Cd1 49.52(2) . 4_565 ?
Cl1 Cd1 Cd1 131.09(3) 4_566 4_565 ?
Cl2 Cd1 Cd1 129.99(3) 4_566 4_565 ?
Cl2 Cd1 Cd1 49.63(3) . 4_565 ?
Cl3 Cd1 Cd1 129.25(3) 4_566 4_565 ?
Cl3 Cd1 Cd1 50.55(2) . 4_565 ?
Cd1 Cd1 Cd1 179.678(18) 4_566 4_565 ?
Cd1 Cl1 Cd1 81.25(3) . 4_565 ?
Cd1 Cl2 Cd1 80.51(3) 4_565 . ?
Cd1 Cl3 Cd1 78.88(3) 4_565 . ?
C4 O1 H1 109.5 . . ?
C1 N1 C3 113.0(5) . . ?
C1 N1 C2 109.7(5) . . ?
C3 N1 C2 110.6(5) . . ?
C1 N1 H1D 107.8 . . ?
C3 N1 H1D 107.8 . . ?
C2 N1 H1D 107.8 . . ?
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 111.5(5) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
O1 C4 C3 112.0(5) . . ?
O1 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
O1 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?

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 58.9(7) . . . . ?
C2 N1 C3 C4 -177.6(5) . . . . ?
N1 C3 C4 O1 53.2(7) . . . . ?

_refine_diff_density_max         0.876
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.129

