# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_tdmhacdcl-100k
_database_code_depnum_ccdc_archive 'CCDC 2402677'
loop_
_audit_author_name
_audit_author_address
'Zhuoer Cai'
;Southeast University
China
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd Cl3, C6 H16 N O'
_chemical_formula_sum            'C6 H16 Cd Cl3 N O'
_chemical_formula_weight         336.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   19.9919(6)
_cell_length_b                   13.4707(3)
_cell_length_c                   17.1535(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4619.5(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7427
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      3.48
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_correction_T_min  0.0173
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0957 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.3827.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26993
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                7245
_reflns_number_total             9299
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         9299
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+1.8029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(7)
 0.46(7)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C),
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C),
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C20(H20A,
 H20B,H20C)
3.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1), O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.17899(5) 0.61549(7) 0.24628(4) 0.0189(3) Uani 1 1 d . . . . .
Cd3 Cd 0.17356(5) 0.86532(7) 0.24695(4) 0.0195(3) Uani 1 1 d . . . . .
Cd4 Cd 0.17492(5) 1.11561(7) 0.25178(4) 0.0194(3) Uani 1 1 d . . . . .
Cd1 Cd 0.18013(5) 0.36611(7) 0.25271(4) 0.0192(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08787(19) 0.4867(2) 0.1941(3) 0.0209(7) Uani 1 1 d . . . . .
Cl9 Cl 0.0811(2) 0.9944(2) 0.1954(3) 0.0219(8) Uani 1 1 d . . . . .
Cl7 Cl 0.2525(2) 0.99169(19) 0.1745(3) 0.0212(7) Uani 1 1 d . . . . .
Cl3 Cl 0.18202(15) 0.4952(2) 0.3661(3) 0.0189(7) Uani 1 1 d . . . . .
Cl5 Cl 0.2578(2) 0.7432(2) 0.3151(3) 0.0212(7) Uani 1 1 d . . . . .
Cl6 Cl 0.08320(19) 0.7371(2) 0.3006(3) 0.0202(7) Uani 1 1 d . . . . .
Cl4 Cl 0.17722(16) 0.7385(3) 0.1300(3) 0.0247(8) Uani 1 1 d . . . . .
Cl1 Cl 0.26210(19) 0.4903(2) 0.1798(3) 0.0213(7) Uani 1 1 d . . . . .
Cl8 Cl 0.17690(15) 0.9876(3) 0.3659(3) 0.0208(8) Uani 1 1 d . . . . .
Cl10 Cl 0.18081(16) 1.2419(3) 0.1366(3) 0.0239(8) Uani 1 1 d . . . . .
Cl11 Cl 0.2575(2) 1.2385(2) 0.3258(3) 0.0219(7) Uani 1 1 d . . . . .
Cl12 Cl 0.08592(19) 1.2445(2) 0.3078(3) 0.0206(7) Uani 1 1 d . . . . .
O2 O 0.4426(5) 0.5058(8) 0.5270(6) 0.046(3) Uani 1 1 d . . . . .
H2 H 0.426984 0.494939 0.571618 0.069 Uiso 1 1 calc R U . . .
N2 N 0.3932(5) 0.4813(7) 0.4691(7) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.4205(5) 0.6429(7) 0.4008(7) 0.046(3) Uani 1 1 d . . . . .
H12A H 0.446093 0.674633 0.358878 0.070 Uiso 1 1 calc R U . . .
H12B H 0.439682 0.661644 0.451313 0.070 Uiso 1 1 calc R U . . .
H12C H 0.373844 0.664843 0.398305 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3767(8) 0.4946(10) 0.3226(9) 0.039(3) Uani 1 1 d . . . . .
H11A H 0.329925 0.506011 0.336987 0.058 Uiso 1 1 calc R U . . .
H11B H 0.383811 0.423707 0.312859 0.058 Uiso 1 1 calc R U . . .
H11C H 0.387347 0.532368 0.275370 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3872(6) 0.3724(7) 0.4628(7) 0.046(3) Uani 1 1 d . . . . .
H7A H 0.429809 0.344455 0.445079 0.070 Uiso 1 1 calc R U . . .
H7B H 0.351951 0.355806 0.425318 0.070 Uiso 1 1 calc R U . . .
H7C H 0.375802 0.344607 0.513941 0.070 Uiso 1 1 calc R U . . .
C10 C 0.4949(5) 0.4974(7) 0.3810(6) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.511892 0.522225 0.331115 0.051 Uiso 1 1 calc R U . . .
H10B H 0.497186 0.424731 0.381596 0.051 Uiso 1 1 calc R U . . .
H10C H 0.522107 0.524131 0.423635 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3297(5) 0.5265(9) 0.4955(7) 0.052(3) Uani 1 1 d . . . . .
H8A H 0.311863 0.488567 0.539605 0.078 Uiso 1 1 calc R U . . .
H8B H 0.297298 0.525826 0.452659 0.078 Uiso 1 1 calc R U . . .
H8C H 0.337851 0.595218 0.511824 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4237(7) 0.5297(10) 0.3913(9) 0.030(3) Uani 1 1 d . . . . .
O1 O 0.4328(4) 0.0213(7) 0.5227(6) 0.039(2) Uani 1 1 d . . . . .
H1 H 0.418146 0.010768 0.567818 0.058 Uiso 1 1 calc R U . . .
N1 N 0.3816(5) -0.0005(7) 0.4665(7) 0.022(2) Uani 1 1 d . . . . .
C1 C 0.3525(5) -0.0973(7) 0.4818(7) 0.041(3) Uani 1 1 d . . . . .
H1A H 0.387154 -0.148426 0.476828 0.062 Uiso 1 1 calc R U . . .
H1B H 0.316727 -0.110241 0.444157 0.062 Uiso 1 1 calc R U . . .
H1C H 0.334152 -0.098569 0.534752 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3293(5) 0.0778(6) 0.4784(6) 0.032(2) Uani 1 1 d . . . . .
H2A H 0.310073 0.071038 0.530687 0.048 Uiso 1 1 calc R U . . .
H2B H 0.294004 0.069910 0.439295 0.048 Uiso 1 1 calc R U . . .
H2C H 0.349756 0.143539 0.473039 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3653(6) -0.0144(8) 0.3206(8) 0.025(3) Uani 1 1 d . . . . .
H5A H 0.349923 -0.083086 0.326582 0.038 Uiso 1 1 calc R U . . .
H5B H 0.385234 -0.005857 0.268858 0.038 Uiso 1 1 calc R U . . .
H5C H 0.327305 0.030874 0.326423 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4446(5) 0.1148(7) 0.3750(6) 0.041(3) Uani 1 1 d . . . . .
H6A H 0.406635 0.159756 0.367054 0.062 Uiso 1 1 calc R U . . .
H6B H 0.474394 0.118039 0.329714 0.062 Uiso 1 1 calc R U . . .
H6C H 0.469127 0.134562 0.421898 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4741(5) -0.0657(8) 0.3823(7) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.505572 -0.052838 0.424999 0.076 Uiso 1 1 calc R U . . .
H4B H 0.497698 -0.060968 0.332376 0.076 Uiso 1 1 calc R U . . .
H4C H 0.455329 -0.132521 0.388128 0.076 Uiso 1 1 calc R U . . .
C3 C 0.4190(6) 0.0091(9) 0.3847(8) 0.024(3) Uani 1 1 d . . . . .
O3 O 0.4373(5) 0.2763(8) -0.0190(6) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.422749 0.271976 -0.064769 0.067 Uiso 1 1 calc R U . . .
N3 N 0.3848(5) 0.2559(7) 0.0345(7) 0.021(2) Uani 1 1 d . . . . .
C14 C 0.3292(5) 0.3280(7) 0.0238(6) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.347050 0.395756 0.024588 0.048 Uiso 1 1 calc R U . . .
H14B H 0.296654 0.320097 0.066108 0.048 Uiso 1 1 calc R U . . .
H14C H 0.307128 0.315752 -0.026322 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4188(6) 0.2626(9) 0.1149(8) 0.022(3) Uani 1 1 d . . . . .
C17 C 0.3738(7) 0.2288(10) 0.1759(9) 0.039(3) Uani 1 1 d . . . . .
H17A H 0.332870 0.268795 0.174944 0.058 Uiso 1 1 calc R U . . .
H17B H 0.395662 0.235810 0.226685 0.058 Uiso 1 1 calc R U . . .
H17C H 0.362484 0.158885 0.167024 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3583(5) 0.1531(6) 0.0154(7) 0.036(2) Uani 1 1 d . . . . .
H13A H 0.341307 0.152288 -0.038175 0.053 Uiso 1 1 calc R U . . .
H13B H 0.322021 0.136300 0.051497 0.053 Uiso 1 1 calc R U . . .
H13C H 0.394445 0.104443 0.020619 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4399(5) 0.3674(7) 0.1289(6) 0.034(2) Uani 1 1 d . . . . .
H18A H 0.462822 0.392881 0.082530 0.051 Uiso 1 1 calc R U . . .
H18B H 0.470313 0.369896 0.173644 0.051 Uiso 1 1 calc R U . . .
H18C H 0.400380 0.408212 0.139651 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4823(5) 0.1965(8) 0.1137(7) 0.044(3) Uani 1 1 d . . . . .
H16A H 0.469617 0.127947 0.101431 0.066 Uiso 1 1 calc R U . . .
H16B H 0.503895 0.198495 0.164981 0.066 Uiso 1 1 calc R U . . .
H16C H 0.513355 0.221145 0.074063 0.066 Uiso 1 1 calc R U . . .
O4 O 0.4455(4) 0.7457(6) -0.0260(6) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.428432 0.741428 -0.070661 0.049 Uiso 1 1 calc R U . . .
N4 N 0.3952(6) 0.7319(8) 0.0312(7) 0.030(3) Uani 1 1 d . . . . .
C21 C 0.4205(6) 0.7834(9) 0.1043(8) 0.022(3) Uani 1 1 d . . . . .
C19 C 0.3882(6) 0.6206(7) 0.0397(7) 0.045(3) Uani 1 1 d . . . . .
H19A H 0.375437 0.591616 -0.010508 0.068 Uiso 1 1 calc R U . . .
H19B H 0.353670 0.605737 0.078584 0.068 Uiso 1 1 calc R U . . .
H19C H 0.430959 0.592328 0.056696 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3785(6) 0.7559(8) 0.1717(8) 0.029(3) Uani 1 1 d . . . . .
H23A H 0.331582 0.771374 0.160194 0.044 Uiso 1 1 calc R U . . .
H23B H 0.392864 0.793366 0.217679 0.044 Uiso 1 1 calc R U . . .
H23C H 0.382998 0.684622 0.181916 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4180(5) 0.8939(7) 0.0906(6) 0.042(3) Uani 1 1 d . . . . .
H24A H 0.439565 0.909527 0.040833 0.063 Uiso 1 1 calc R U . . .
H24B H 0.441446 0.928126 0.132951 0.063 Uiso 1 1 calc R U . . .
H24C H 0.371239 0.915791 0.089191 0.063 Uiso 1 1 calc R U . . .
C22 C 0.4936(5) 0.7521(7) 0.1171(6) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.495696 0.680218 0.125828 0.058 Uiso 1 1 calc R U . . .
H22B H 0.511668 0.786722 0.162737 0.058 Uiso 1 1 calc R U . . .
H22C H 0.520105 0.769235 0.070983 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3297(5) 0.7700(8) 0.0015(7) 0.051(3) Uani 1 1 d . . . . .
H20A H 0.334356 0.840162 -0.012644 0.076 Uiso 1 1 calc R U . . .
H20B H 0.295636 0.763046 0.042129 0.076 Uiso 1 1 calc R U . . .
H20C H 0.316357 0.731780 -0.044576 0.076 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
Cd2 Cd3 3.3672(17) . ?
Cd2 Cd1 3.3613(17) . ?
Cd2 Cl2 2.670(4) . ?
Cd2 Cl3 2.618(5) . ?
Cd2 Cl5 2.614(4) . ?
Cd2 Cl6 2.687(4) . ?
Cd2 Cl4 2.593(5) . ?
Cd2 Cl1 2.627(4) . ?
Cd3 Cd4 3.3726(17) . ?
Cd3 Cl9 2.687(4) . ?
Cd3 Cl7 2.632(4) . ?
Cd3 Cl5 2.629(4) . ?
Cd3 Cl6 2.663(4) . ?
Cd3 Cl4 2.636(5) . ?
Cd3 Cl8 2.623(5) . ?
Cd4 Cd1 3.3761(17) 1_565 ?
Cd4 Cl9 2.668(4) . ?
Cd4 Cl7 2.636(4) . ?
Cd4 Cl8 2.609(5) . ?
Cd4 Cl10 2.610(5) . ?
Cd4 Cl11 2.661(4) . ?
Cd4 Cl12 2.666(4) . ?
Cd1 Cl2 2.656(4) . ?
Cd1 Cl3 2.609(5) . ?
Cd1 Cl1 2.655(4) . ?
Cd1 Cl10 2.602(5) 1_545 ?
Cd1 Cl11 2.631(4) 1_545 ?
Cd1 Cl12 2.669(4) 1_545 ?
O2 H2 0.8400 . ?
O2 N2 1.439(15) . ?
N2 C7 1.476(13) . ?
N2 C8 1.480(14) . ?
N2 C9 1.606(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C9 1.536(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C9 1.578(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.499(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1 H1 0.8400 . ?
O1 N1 1.437(14) . ?
N1 C1 1.450(13) . ?
N1 C2 1.498(13) . ?
N1 C3 1.596(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C3 1.567(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C3 1.521(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.496(14) . ?
O3 H3 0.8400 . ?
O3 N3 1.421(14) . ?
N3 C14 1.488(13) . ?
N3 C15 1.542(18) . ?
N3 C13 1.518(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.452(18) . ?
C15 C18 1.492(14) . ?
C15 C16 1.550(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O4 H4 0.8400 . ?
O4 N4 1.418(15) . ?
N4 C21 1.520(17) . ?
N4 C19 1.513(14) . ?
N4 C20 1.495(14) . ?
C21 C23 1.477(17) . ?
C21 C24 1.507(14) . ?
C21 C22 1.537(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cd1 Cd2 Cd3 177.46(4) . . ?
Cl2 Cd2 Cd3 128.94(9) . . ?
Cl2 Cd2 Cd1 50.67(8) . . ?
Cl2 Cd2 Cl6 91.50(10) . . ?
Cl3 Cd2 Cd3 128.08(9) . . ?
Cl3 Cd2 Cd1 49.87(9) . . ?
Cl3 Cd2 Cl2 82.93(11) . . ?
Cl3 Cd2 Cl6 96.98(14) . . ?
Cl3 Cd2 Cl1 85.91(12) . . ?
Cl5 Cd2 Cd3 50.24(8) . . ?
Cl5 Cd2 Cd1 129.69(9) . . ?
Cl5 Cd2 Cl2 171.94(16) . . ?
Cl5 Cd2 Cl3 92.24(15) . . ?
Cl5 Cd2 Cl6 82.65(12) . . ?
Cl5 Cd2 Cl1 103.69(8) . . ?
Cl6 Cd2 Cd3 50.69(8) . . ?
Cl6 Cd2 Cd1 127.07(9) . . ?
Cl4 Cd2 Cd3 50.48(10) . . ?
Cl4 Cd2 Cd1 131.60(10) . . ?
Cl4 Cd2 Cl2 98.50(15) . . ?
Cl4 Cd2 Cl3 178.44(15) . . ?
Cl4 Cd2 Cl5 86.27(11) . . ?
Cl4 Cd2 Cl6 82.38(11) . . ?
Cl4 Cd2 Cl1 94.88(15) . . ?
Cl1 Cd2 Cd3 131.55(9) . . ?
Cl1 Cd2 Cd1 50.84(8) . . ?
Cl1 Cd2 Cl2 82.47(12) . . ?
Cl1 Cd2 Cl6 172.96(15) . . ?
Cd2 Cd3 Cd4 177.39(5) . . ?
Cl9 Cd3 Cd2 131.89(9) . . ?
Cl9 Cd3 Cd4 50.71(8) . . ?
Cl7 Cd3 Cd2 128.71(9) . . ?
Cl7 Cd3 Cd4 50.23(8) . . ?
Cl7 Cd3 Cl9 80.71(12) . . ?
Cl7 Cd3 Cl6 171.45(16) . . ?
Cl7 Cd3 Cl4 92.48(14) . . ?
Cl5 Cd3 Cd2 49.85(8) . . ?
Cl5 Cd3 Cd4 127.56(8) . . ?
Cl5 Cd3 Cl9 172.75(17) . . ?
Cl5 Cd3 Cl7 103.32(8) . . ?
Cl5 Cd3 Cl6 82.83(12) . . ?
Cl5 Cd3 Cl4 85.11(11) . . ?
Cl6 Cd3 Cd2 51.31(8) . . ?
Cl6 Cd3 Cd4 130.19(9) . . ?
Cl6 Cd3 Cl9 93.82(9) . . ?
Cl4 Cd3 Cd2 49.36(10) . . ?
Cl4 Cd3 Cd4 131.79(10) . . ?
Cl4 Cd3 Cl9 100.85(15) . . ?
Cl4 Cd3 Cl6 82.04(11) . . ?
Cl8 Cd3 Cd2 129.01(10) . . ?
Cl8 Cd3 Cd4 49.68(10) . . ?
Cl8 Cd3 Cl9 82.35(11) . . ?
Cl8 Cd3 Cl7 86.89(12) . . ?
Cl8 Cd3 Cl5 91.78(14) . . ?
Cl8 Cd3 Cl6 98.96(15) . . ?
Cl8 Cd3 Cl4 176.60(9) . . ?
Cd3 Cd4 Cd1 178.27(4) . 1_565 ?
Cl9 Cd4 Cd3 51.22(8) . . ?
Cl9 Cd4 Cd1 129.43(9) . 1_565 ?
Cl7 Cd4 Cd3 50.15(8) . . ?
Cl7 Cd4 Cd1 128.12(9) . 1_565 ?
Cl7 Cd4 Cl9 81.01(12) . . ?
Cl7 Cd4 Cl11 105.59(8) . . ?
Cl7 Cd4 Cl12 170.61(16) . . ?
Cl8 Cd4 Cd3 50.04(10) . . ?
Cl8 Cd4 Cd1 131.05(10) . 1_565 ?
Cl8 Cd4 Cl9 82.99(11) . . ?
Cl8 Cd4 Cl7 87.12(11) . . ?
Cl8 Cd4 Cl10 176.48(7) . . ?
Cl8 Cd4 Cl11 92.52(14) . . ?
Cl8 Cd4 Cl12 99.79(15) . . ?
Cl10 Cd4 Cd3 129.29(10) . . ?
Cl10 Cd4 Cd1 49.52(10) . 1_565 ?
Cl10 Cd4 Cl9 98.99(15) . . ?
Cl10 Cd4 Cl7 90.31(14) . . ?
Cl10 Cd4 Cl11 85.85(11) . . ?
Cl10 Cd4 Cl12 83.03(11) . . ?
Cl11 Cd4 Cd3 129.69(8) . . ?
Cl11 Cd4 Cd1 49.96(8) . 1_565 ?
Cl11 Cd4 Cl9 171.88(16) . . ?
Cl11 Cd4 Cl12 80.62(12) . . ?
Cl12 Cd4 Cd3 130.90(9) . . ?
Cl12 Cd4 Cd1 50.79(8) . 1_565 ?
Cl12 Cd4 Cl9 93.44(9) . . ?
Cd2 Cd1 Cd4 176.96(4) . 1_545 ?
Cl2 Cd1 Cd2 51.06(8) . . ?
Cl2 Cd1 Cd4 126.03(9) . 1_545 ?
Cl2 Cd1 Cl12 91.12(9) . 1_545 ?
Cl3 Cd1 Cd2 50.09(10) . . ?
Cl3 Cd1 Cd4 132.08(10) . 1_545 ?
Cl3 Cd1 Cl2 83.38(11) . . ?
Cl3 Cd1 Cl1 85.52(11) . . ?
Cl3 Cd1 Cl11 94.13(14) . 1_545 ?
Cl3 Cd1 Cl12 98.93(15) . 1_545 ?
Cl1 Cd1 Cd2 50.12(7) . . ?
Cl1 Cd1 Cd4 130.30(8) . 1_545 ?
Cl1 Cd1 Cl2 82.23(12) . . ?
Cl1 Cd1 Cl12 171.56(16) . 1_545 ?
Cl10 Cd1 Cd2 128.16(10) 1_545 . ?
Cl10 Cd1 Cd4 49.72(10) 1_545 1_545 ?
Cl10 Cd1 Cl2 96.15(15) 1_545 . ?
Cl10 Cd1 Cl3 177.90(15) 1_545 . ?
Cl10 Cd1 Cl1 92.39(15) 1_545 . ?
Cl10 Cd1 Cl11 86.63(12) 1_545 1_545 ?
Cl10 Cd1 Cl12 83.12(11) 1_545 1_545 ?
Cl11 Cd1 Cd2 132.27(9) 1_545 . ?
Cl11 Cd1 Cd4 50.75(8) 1_545 1_545 ?
Cl11 Cd1 Cl2 171.39(15) 1_545 . ?
Cl11 Cd1 Cl1 105.84(8) 1_545 . ?
Cl11 Cd1 Cl12 81.10(12) 1_545 1_545 ?
Cl12 Cd1 Cd2 128.33(9) 1_545 . ?
Cl12 Cd1 Cd4 50.70(8) 1_545 1_545 ?
Cd1 Cl2 Cd2 78.26(11) . . ?
Cd4 Cl9 Cd3 78.07(12) . . ?
Cd3 Cl7 Cd4 79.62(13) . . ?
Cd1 Cl3 Cd2 80.04(16) . . ?
Cd2 Cl5 Cd3 79.91(12) . . ?
Cd3 Cl6 Cd2 78.00(11) . . ?
Cd2 Cl4 Cd3 80.16(16) . . ?
Cd2 Cl1 Cd1 79.04(12) . . ?
Cd4 Cl8 Cd3 80.28(16) . . ?
Cd1 Cl10 Cd4 80.76(17) 1_565 . ?
Cd1 Cl11 Cd4 79.29(12) 1_565 . ?
Cd4 Cl12 Cd1 78.52(11) . 1_565 ?
N2 O2 H2 109.5 . . ?
O2 N2 C7 109.6(9) . . ?
O2 N2 C8 106.4(9) . . ?
O2 N2 C9 102.7(9) . . ?
C7 N2 C8 111.2(9) . . ?
C7 N2 C9 111.9(10) . . ?
C8 N2 C9 114.4(9) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 N2 107.4(10) . . ?
C12 C9 C11 110.6(11) . . ?
C11 C9 N2 105.9(10) . . ?
C10 C9 N2 109.9(10) . . ?
C10 C9 C12 109.9(10) . . ?
C10 C9 C11 113.0(12) . . ?
N1 O1 H1 109.5 . . ?
O1 N1 C1 110.4(9) . . ?
O1 N1 C2 105.2(9) . . ?
O1 N1 C3 103.8(9) . . ?
C1 N1 C2 109.2(9) . . ?
C1 N1 C3 114.8(9) . . ?
C2 N1 C3 112.9(9) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C5 C3 N1 106.2(9) . . ?
C6 C3 N1 109.3(9) . . ?
C6 C3 C5 110.1(10) . . ?
C4 C3 N1 108.3(10) . . ?
C4 C3 C5 110.4(10) . . ?
C4 C3 C6 112.3(10) . . ?
N3 O3 H3 109.5 . . ?
O3 N3 C14 110.3(9) . . ?
O3 N3 C15 103.9(10) . . ?
O3 N3 C13 107.2(9) . . ?
C14 N3 C15 113.7(9) . . ?
C14 N3 C13 108.0(9) . . ?
C13 N3 C15 113.6(9) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 108.4(10) . . ?
C17 C15 N3 110.6(10) . . ?
C17 C15 C18 110.9(11) . . ?
C17 C15 C16 109.6(11) . . ?
C18 C15 N3 108.9(9) . . ?
C18 C15 C16 108.3(9) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 O4 H4 109.5 . . ?
O4 N4 C21 106.0(9) . . ?
O4 N4 C19 105.2(9) . . ?
O4 N4 C20 109.9(10) . . ?
C19 N4 C21 113.8(10) . . ?
C20 N4 C21 114.6(10) . . ?
C20 N4 C19 107.0(9) . . ?
N4 C21 C22 108.0(9) . . ?
C23 C21 N4 110.0(10) . . ?
C23 C21 C24 110.5(10) . . ?
C23 C21 C22 111.1(10) . . ?
C24 C21 N4 108.1(9) . . ?
C24 C21 C22 109.0(9) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O2 N2 C9 C12 -68.6(12) . . . . ?
O2 N2 C9 C11 173.2(11) . . . . ?
O2 N2 C9 C10 50.9(12) . . . . ?
C7 N2 C9 C12 173.9(9) . . . . ?
C7 N2 C9 C11 55.7(13) . . . . ?
C7 N2 C9 C10 -66.6(13) . . . . ?
C8 N2 C9 C12 46.3(13) . . . . ?
C8 N2 C9 C11 -71.9(13) . . . . ?
C8 N2 C9 C10 165.8(10) . . . . ?
O1 N1 C3 C5 179.8(9) . . . . ?
O1 N1 C3 C6 -61.5(11) . . . . ?
O1 N1 C3 C4 61.2(10) . . . . ?
C1 N1 C3 C5 59.2(12) . . . . ?
C1 N1 C3 C6 177.9(9) . . . . ?
C1 N1 C3 C4 -59.5(13) . . . . ?
C2 N1 C3 C5 -66.9(11) . . . . ?
C2 N1 C3 C6 51.8(13) . . . . ?
C2 N1 C3 C4 174.5(9) . . . . ?
O3 N3 C15 C17 -171.4(10) . . . . ?
O3 N3 C15 C18 66.5(11) . . . . ?
O3 N3 C15 C16 -51.1(11) . . . . ?
C14 N3 C15 C17 68.7(13) . . . . ?
C14 N3 C15 C18 -53.4(12) . . . . ?
C14 N3 C15 C16 -171.1(9) . . . . ?
C13 N3 C15 C17 -55.3(13) . . . . ?
C13 N3 C15 C18 -177.4(9) . . . . ?
C13 N3 C15 C16 65.0(12) . . . . ?
O4 N4 C21 C23 -168.3(10) . . . . ?
O4 N4 C21 C24 70.9(12) . . . . ?
O4 N4 C21 C22 -46.9(11) . . . . ?
C19 N4 C21 C23 -53.2(12) . . . . ?
C19 N4 C21 C24 -174.0(9) . . . . ?
C19 N4 C21 C22 68.2(12) . . . . ?
C20 N4 C21 C23 70.4(13) . . . . ?
C20 N4 C21 C24 -50.4(13) . . . . ?
C20 N4 C21 C22 -168.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(7)
2 0.46(7)

####################################################################### 
# 
# 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_tdmhacdcl-230k
_database_code_depnum_ccdc_archive 'CCDC 2402678'
loop_
_audit_author_name
_audit_author_address
'Zhuoer Cai'
;Southeast University
China
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd Cl3, C6 H16 N O'
_chemical_formula_sum            'C6 H16 Cd Cl3 N O'
_chemical_formula_weight         336.95
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.1239(6)
_cell_length_b                   10.1317(3)
_cell_length_c                   6.7718(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1174.87(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7664
_cell_measurement_temperature    230.00
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.81
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1423
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1191 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.5440.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11508
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.810
_diffrn_ambient_temperature      230.00
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1878
_reflns_number_total             2050
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.234
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2050
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+9.9973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1449
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6(3)
 0.4(3)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 N1-C4
 2.463 with sigma of 0.001
 N1-C6
 2.463 with sigma of 0.001
 N1-C5
 2.463 with sigma of 0.001
 C1-C3
 2.56 with sigma of 0.001
 C2-C3
 2.56 with sigma of 0.001
 C5-C4 \\sim C5-C6 \\sim C4-C6
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim N1 \\sim O1 \\sim C3 \\sim C2 \\sim C6 \\sim C4 \\sim C5: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
5.a Riding coordinates:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74996(8) 0.64532(7) 0.7124(18) 0.0228(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69439(13) 0.8272(2) 0.4631(17) 0.0254(5) Uani 1 1 d . . . . .
Cl3 Cl 0.67731(13) 0.4865(2) 0.4588(18) 0.0272(5) Uani 1 1 d . . . . .
Cl1 Cl 0.86586(13) 0.6401(2) 0.4610(19) 0.0281(6) Uani 1 1 d . . . . .
N1 N 0.4655(4) 0.7751(10) 0.459(2) 0.0590(16) Uani 1 1 d D U . . .
O1 O 0.5215(5) 0.8759(10) 0.500(3) 0.058(2) Uani 1 1 d . U . . .
H1 H 0.563807 0.841486 0.529871 0.087 Uiso 1 1 calc R U . . .
C3 C 0.3861(7) 0.8411(12) 0.442(3) 0.0599(17) Uani 1 1 d D U . . .
C6 C 0.3229(4) 0.7431(13) 0.463(4) 0.059(2) Uani 1 1 d D U . . .
H6A H 0.335125 0.665886 0.383782 0.088 Uiso 1 1 calc R U . . .
H6B H 0.274137 0.781268 0.417389 0.088 Uiso 1 1 calc R U . . .
H6C H 0.317888 0.717624 0.600168 0.088 Uiso 1 1 calc R U . . .
C1 C 0.4834(10) 0.6620(16) 0.340(3) 0.062(2) Uani 1 1 d D U . . .
H1A H 0.497755 0.718490 0.246104 0.093 Uiso 1 1 d R U . . .
H1B H 0.435095 0.619990 0.299655 0.093 Uiso 1 1 d R U . . .
H1C H 0.523645 0.595430 0.356485 0.093 Uiso 1 1 d R U . . .
C2 C 0.4755(10) 0.7035(17) 0.665(3) 0.063(2) Uani 1 1 d D U . . .
H2A H 0.530087 0.681312 0.684317 0.094 Uiso 1 1 calc R U . . .
H2B H 0.444444 0.623498 0.666103 0.094 Uiso 1 1 calc R U . . .
H2C H 0.458281 0.761797 0.769428 0.094 Uiso 1 1 calc R U . . .
C4 C 0.3816(11) 0.8780(18) 0.2065(19) 0.065(2) Uani 1 1 d D U . . .
H4A H 0.347679 0.954488 0.197856 0.097 Uiso 1 1 d R U . . .
H4B H 0.359179 0.805898 0.131106 0.097 Uiso 1 1 d R U . . .
H4C H 0.428329 0.897918 0.158746 0.097 Uiso 1 1 d R U . . .
C5 C 0.3799(8) 0.9614(13) 0.547(3) 0.064(2) Uani 1 1 d D U . . .
H5A H 0.336126 1.011710 0.495569 0.096 Uiso 1 1 calc R U . . .
H5B H 0.427601 1.011752 0.530333 0.096 Uiso 1 1 calc R U . . .
H5C H 0.371603 0.943251 0.685768 0.096 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 Cd1 3.38592(8) 4_655 ?
Cd1 Cd1 3.38588(10) 4_654 ?
Cd1 Cl2 2.681(6) 4_655 ?
Cd1 Cl2 2.674(6) . ?
Cd1 Cl3 2.662(6) . ?
Cd1 Cl3 2.631(6) 4_655 ?
Cd1 Cl1 2.615(6) . ?
Cd1 Cl1 2.602(6) 4_655 ?
N1 O1 1.429(13) . ?
N1 C3 1.519(12) . ?
N1 C1 1.433(19) . ?
N1 C2 1.58(2) . ?
O1 H1 0.8300 . ?
C3 C6 1.475(17) . ?
C3 C4 1.64(3) . ?
C3 C5 1.412(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C1 H1A 0.8904 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C4 H4A 0.9702 . ?
C4 H4B 0.9703 . ?
C4 H4C 0.8862 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 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
Cd1 Cd1 Cd1 179.96(10) 4_654 4_655 ?
Cl2 Cd1 Cd1 50.70(15) 4_655 4_655 ?
Cl2 Cd1 Cd1 129.15(16) . 4_655 ?
Cl2 Cd1 Cd1 50.87(16) . 4_654 ?
Cl2 Cd1 Cd1 129.28(15) 4_655 4_654 ?
Cl2 Cd1 Cl2 93.00(8) . 4_655 ?
Cl3 Cd1 Cd1 129.35(16) 4_655 4_654 ?
Cl3 Cd1 Cd1 50.63(16) 4_655 4_655 ?
Cl3 Cd1 Cd1 130.19(15) . 4_655 ?
Cl3 Cd1 Cd1 49.83(15) . 4_654 ?
Cl3 Cd1 Cl2 171.98(9) . 4_655 ?
Cl3 Cd1 Cl2 171.92(9) 4_655 . ?
Cl3 Cd1 Cl2 81.0(2) . . ?
Cl3 Cd1 Cl2 81.4(2) 4_655 4_655 ?
Cl3 Cd1 Cl3 105.12(9) 4_655 . ?
Cl1 Cd1 Cd1 130.58(17) . 4_655 ?
Cl1 Cd1 Cd1 130.34(18) 4_655 4_654 ?
Cl1 Cd1 Cd1 49.70(16) 4_655 4_655 ?
Cl1 Cd1 Cd1 49.37(15) . 4_654 ?
Cl1 Cd1 Cl2 82.8(2) 4_655 4_655 ?
Cl1 Cd1 Cl2 82.7(2) . . ?
Cl1 Cd1 Cl2 98.70(12) 4_655 . ?
Cl1 Cd1 Cl2 98.99(12) . 4_655 ?
Cl1 Cd1 Cl3 92.36(12) . 4_655 ?
Cl1 Cd1 Cl3 86.4(2) 4_655 4_655 ?
Cl1 Cd1 Cl3 92.81(12) 4_655 . ?
Cl1 Cd1 Cl3 85.6(2) . . ?
Cl1 Cd1 Cl1 177.67(11) 4_655 . ?
Cd1 Cl2 Cd1 78.43(6) . 4_654 ?
Cd1 Cl3 Cd1 79.54(6) 4_654 . ?
Cd1 Cl1 Cd1 80.93(7) 4_654 . ?
O1 N1 C3 107.5(9) . . ?
O1 N1 C1 122.5(11) . . ?
O1 N1 C2 94.8(13) . . ?
C3 N1 C2 111.3(13) . . ?
C1 N1 C3 120.2(12) . . ?
C1 N1 C2 96.0(13) . . ?
N1 O1 H1 109.5 . . ?
N1 C3 C4 102.3(13) . . ?
C6 C3 N1 110.7(9) . . ?
C6 C3 C4 102.1(15) . . ?
C5 C3 N1 114.3(12) . . ?
C5 C3 C6 118.6(14) . . ?
C5 C3 C4 106.7(12) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C1 H1A 86.9 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 H1C 130.1 . . ?
H1A C1 H1B 108.4 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C4 H4A 105.6 . . ?
C3 C4 H4B 111.0 . . ?
C3 C4 H4C 111.4 . . ?
H4A C4 H4B 109.4 . . ?
H4A C4 H4C 109.7 . . ?
H4B C4 H4C 109.7 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 C3 C6 -162.3(18) . . . . ?
O1 N1 C3 C4 89.6(15) . . . . ?
O1 N1 C3 C5 -25(2) . . . . ?
C1 N1 C3 C6 51(3) . . . . ?
C1 N1 C3 C4 -57.0(18) . . . . ?
C1 N1 C3 C5 -171.8(17) . . . . ?
C2 N1 C3 C6 -60(2) . . . . ?
C2 N1 C3 C4 -167.9(12) . . . . ?
C2 N1 C3 C5 77.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6(3)
2 0.4(3)

####################################################################### 
# 
# 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_tdmhacdcl-360k
_database_code_depnum_ccdc_archive 'CCDC 2402679'
loop_
_audit_author_name
_audit_author_address
'Zhuoer Cai'
;Southeast University
China
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V138 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-11-11
_diffrn_source_power             0.07
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-N1
 1.43 with sigma of 0.001
 C3-C1 = C2-C1 = C4-C1 = N1-C1 = C7-N1 = C8-N1
 1.54 with sigma of 0.001
 O1-C1
 2.378 with sigma of 0.001
 C7-O1
 2.218 with sigma of 0.001
 C8-C1
 2.563 with sigma of 0.001
 O1-C8
 2.218 with sigma of 0.001
 C7-C1
 2.583 with sigma of 0.001
 C8-C7
 2.245 with sigma of 0.001
 C2-C3 \\sim C2-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C1 \\sim N1 \\sim C2 \\sim C3 \\sim C4 \\sim C7 \\sim C8: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C8) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C8, C1, N1, C4, C3, C2, O1, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C1(0.166667) C3(0.166667) H3C(0.166667) H3B(0.166667)
 H3A(0.166667) C7(0.166667) H7B(0.166667) H7C(0.166667) H7A(0.166667)
 C4(0.166667) H4B(0.166667) H4A(0.166667) H4C(0.166667) N1(0.166667)
 C8(0.166667) H8A(0.166667) H8B(0.166667) H8C(0.166667) C2(0.166667)
 H2B(0.166667) H2C(0.166667) H2A(0.166667) O1(0.166667) H1(0.166667)
6.a Riding coordinates:
 C3(H3C,H3B,H3A), C7(H7B,H7C,H7A), C4(H4B,H4A,H4C), C8(H8A,H8B,H8C), C2(H2B,
 H2C,H2A), O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C6 H16 Cd Cl3 N O'
_chemical_formula_moiety         'Cd Cl3, C6 H16 N O'
_chemical_formula_weight         336.95
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_vrf_PLAT090_tdmhacdcl-360k      
;PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       3.57 Note  
RESPONSE: The higher temperature and the disordered motion of cations lead to 
weaker diffraction and a reduced number of diffraction points in the crystal.
;
_space_group_name_Hall           'P -6c -2c'
_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'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   10.064(2)
_cell_length_b                   10.064(2)
_cell_length_c                   6.7844(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     595.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    360.00
_cell_measurement_reflns_used    1908
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      27.31
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.0470
_exptl_absorpt_correction_T_max  0.0948
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.4958.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      360.00
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 ?
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            4685
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_theta_min         3.806
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             495
_reflns_number_gt                374
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.994
_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       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0406P)²+0.1127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         495
_refine_ls_number_parameters     81
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      4.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_abs_structure_details 
;
 Flack x determined using 134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'

_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_
_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
Cd01 Cd 0.000000 0.000000 0.500000 0.0784(4) Uani 1 6 d S T P . .
Cl02 Cl 0.2319(3) 0.1213(7) 0.750000 0.1107(9) Uani 1 2 d S T P . .
C1 C 0.7268(19) 0.340(2) 0.215(3) 0.123(5) Uani 0.1667 1 d D U P A -1
C3 C 0.758(6) 0.359(9) -0.009(2) 0.124(6) Uani 0.1667 1 d D U P A -1
H3C H 0.759575 0.270465 -0.058502 0.185 Uiso 0.1667 1 d R U P A -1
H3B H 0.855465 0.448995 -0.032102 0.185 Uiso 0.1667 1 d R U P A -1
H3A H 0.678985 0.368975 -0.075022 0.185 Uiso 0.1667 1 d R U P A -1
C7 C 0.460(2) 0.319(4) 0.179(3) 0.123(6) Uani 0.1667 1 d D U P A -1
H7B H 0.396886 0.215939 0.133252 0.185 Uiso 0.1667 1 d R U P A -1
H7C H 0.502516 0.386849 0.067742 0.185 Uiso 0.1667 1 d R U P A -1
H7A H 0.398006 0.349059 0.254582 0.185 Uiso 0.1667 1 d R U P A -1
C4 C 0.728(5) 0.194(3) 0.283(9) 0.123(6) Uani 0.1667 1 d D U P A -1
H4B H 0.778437 0.215072 0.408916 0.185 Uiso 0.1667 1 d R U P A -1
H4A H 0.783147 0.168822 0.189466 0.185 Uiso 0.1667 1 d R U P A -1
H4C H 0.625117 0.109782 0.295786 0.185 Uiso 0.1667 1 d R U P A -1
N1 N 0.5901(16) 0.3360(14) 0.3034(19) 0.123(5) Uani 0.1667 1 d D U P A -1
C8 C 0.609(3) 0.468(2) 0.427(4) 0.123(6) Uani 0.1667 1 d D U P A -1
H8A H 0.711279 0.553282 0.409238 0.184 Uiso 0.1667 1 d R U P A -1
H8B H 0.595229 0.436972 0.563148 0.184 Uiso 0.1667 1 d R U P A -1
H8C H 0.535879 0.497932 0.391368 0.184 Uiso 0.1667 1 d R U P A -1
C2 C 0.865(4) 0.476(4) 0.315(5) 0.123(6) Uani 0.1667 1 d D U P A -1
H2B H 0.951248 0.459346 0.311087 0.185 Uiso 0.1667 1 d R U P A -1
H2C H 0.840988 0.484456 0.449497 0.185 Uiso 0.1667 1 d R U P A -1
H2A H 0.889948 0.568256 0.245307 0.185 Uiso 0.1667 1 d R U P A -1
O1 O 0.513(3) 0.215(2) 0.435(3) 0.125(6) Uani 0.1667 1 d D U P A -1
H1 H 0.444456 0.223452 0.488222 0.188 Uiso 0.1667 1 d R U P A -1


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
Cd01 Cd01 3.3922(8) 4 ?
Cd01 Cd01 3.3922(8) 4_556 ?
Cd01 Cl02 2.6390(17) 2 ?
Cd01 Cl02 2.6390(17) 3 ?
Cd01 Cl02 2.6390(17) 9_556 ?
Cd01 Cl02 2.6390(17) 7_556 ?
Cd01 Cl02 2.6390(17) . ?
Cd01 Cl02 2.6390(17) 8_556 ?
C1 C3 1.5401(16) . ?
C1 C4 1.5401(16) . ?
C1 N1 1.4857(13) . ?
C1 C2 1.5400(16) . ?
C3 H3C 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3A 0.9599 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7A 0.9599 . ?
C7 N1 1.4998(14) . ?
C4 H4B 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4C 0.9600 . ?
N1 C8 1.5009(14) . ?
N1 O1 1.3944(14) . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H2A 0.9599 . ?
O1 H1 0.8198 . ?

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
Cd01 Cd01 Cd01 180.0 4_556 4 ?
Cl02 Cd01 Cd01 129.99(3) 9_556 4_556 ?
Cl02 Cd01 Cd01 129.99(3) 3 4 ?
Cl02 Cd01 Cd01 129.99(3) . 4 ?
Cl02 Cd01 Cd01 50.01(3) 3 4_556 ?
Cl02 Cd01 Cd01 50.01(3) . 4_556 ?
Cl02 Cd01 Cd01 50.01(3) 7_556 4 ?
Cl02 Cd01 Cd01 129.99(3) 2 4 ?
Cl02 Cd01 Cd01 50.01(3) 8_556 4 ?
Cl02 Cd01 Cd01 50.01(3) 2 4_556 ?
Cl02 Cd01 Cd01 129.99(3) 8_556 4_556 ?
Cl02 Cd01 Cd01 50.01(3) 9_556 4 ?
Cl02 Cd01 Cd01 129.99(3) 7_556 4_556 ?
Cl02 Cd01 Cl02 83.13(5) . 2 ?
Cl02 Cd01 Cl02 83.13(5) 9_556 8_556 ?
Cl02 Cd01 Cl02 95.32(19) 9_556 2 ?
Cl02 Cd01 Cl02 177.6(3) 8_556 2 ?
Cl02 Cd01 Cl02 83.13(5) 7_556 8_556 ?
Cl02 Cd01 Cl02 98.5(2) 9_556 3 ?
Cl02 Cd01 Cl02 95.32(19) 7_556 . ?
Cl02 Cd01 Cl02 83.13(5) 9_556 7_556 ?
Cl02 Cd01 Cl02 98.5(2) 7_556 2 ?
Cl02 Cd01 Cl02 177.6(3) 3 7_556 ?
Cl02 Cd01 Cl02 98.5(2) . 8_556 ?
Cl02 Cd01 Cl02 177.6(3) 9_556 . ?
Cl02 Cd01 Cl02 83.13(5) 3 2 ?
Cl02 Cd01 Cl02 83.13(5) 3 . ?
Cl02 Cd01 Cl02 95.32(19) 3 8_556 ?
Cd01 Cl02 Cd01 79.99(6) . 4_556 ?
C3 C1 C4 109(4) . . ?
N1 C1 C3 122(3) . . ?
N1 C1 C4 108(2) . . ?
N1 C1 C2 105(2) . . ?
C2 C1 C3 107(2) . . ?
C2 C1 C4 106(2) . . ?
C1 C3 H3C 108.9 . . ?
C1 C3 H3B 109.2 . . ?
C1 C3 H3A 110.3 . . ?
H3C C3 H3B 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3B C3 H3A 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7B C7 H7A 109.5 . . ?
H7C C7 H7A 109.5 . . ?
N1 C7 H7B 111.5 . . ?
N1 C7 H7C 107.7 . . ?
N1 C7 H7A 109.2 . . ?
C1 C4 H4B 108.5 . . ?
C1 C4 H4A 109.4 . . ?
C1 C4 H4C 110.5 . . ?
H4B C4 H4A 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
C1 N1 C7 121.53(14) . . ?
C1 N1 C8 119.84(14) . . ?
C7 N1 C8 97.65(11) . . ?
O1 N1 C1 112.66(13) . . ?
O1 N1 C7 100.82(12) . . ?
O1 N1 C8 100.74(12) . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 108.5 . . ?
N1 C8 H8C 110.8 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 H2C 110.2 . . ?
C1 C2 H2A 109.1 . . ?
H2B C2 H2C 109.5 . . ?
H2B C2 H2A 109.5 . . ?
H2C C2 H2A 109.5 . . ?
N1 O1 H1 108.6 . . ?

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
C3 C1 N1 C7 12(4) . . . . ?
C3 C1 N1 C8 -110(4) . . . . ?
C3 C1 N1 O1 132(4) . . . . ?
C4 C1 N1 C7 -114(3) . . . . ?
C4 C1 N1 C8 124(3) . . . . ?
C4 C1 N1 O1 6(3) . . . . ?
C2 C1 N1 C7 133.4(18) . . . . ?
C2 C1 N1 C8 11.3(18) . . . . ?
C2 C1 N1 O1 -106.9(18) . . . . ?

