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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2179537'
loop_
_audit_author_name
_audit_author_address
'Hui Ye'
;Sun Yatsen University
China
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd Cl3, C7 H12 N O'
_chemical_formula_sum            'C7 H12 Cd Cl3 N O'
_chemical_formula_weight         344.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONClCd
_chemical_oxdiff_usercomment     YH-2
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.7377(10)
_cell_length_b                   9.0561(5)
_cell_length_c                   6.7101(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.749(4)
_cell_angle_gamma                90
_cell_volume                     1078.22(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2206
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      32.5010
_cell_measurement_theta_min      3.7410
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    2.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.122
_diffrn_reflns_theta_min         3.038
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -80.00   1.00   15.00    --  -19.11-178.00 -30.00   27
  2  ω    -32.00  45.00   1.00   15.00    --   20.21 -38.00 -60.00   77
  3  ω      3.00 108.00   1.00   15.00    --   20.21   0.00 -30.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0737543000
_diffrn_orient_matrix_UB_12      -0.0287336000
_diffrn_orient_matrix_UB_13      0.0235470000
_diffrn_orient_matrix_UB_21      0.0650068000
_diffrn_orient_matrix_UB_22      -0.0586532000
_diffrn_orient_matrix_UB_23      0.0108753000
_diffrn_orient_matrix_UB_31      0.0390071000
_diffrn_orient_matrix_UB_32      0.0433281000
_diffrn_orient_matrix_UB_33      0.0303875000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2509
_reflns_number_total             3643
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.077
_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)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.5000 0.5000 1.0000 0.02725(9) Uani 1 2 d S T P . .
Cd2 Cd 0.5000 0.5000 0.5000 0.02719(9) Uani 1 2 d S T P . .
Cl1 Cl 0.53911(5) 0.29127(9) 0.77111(13) 0.0350(2) Uani 1 1 d . . . . .
Cl2 Cl 0.56651(5) 0.68035(11) 0.82405(13) 0.0364(2) Uani 1 1 d . . . . .
Cl3 Cl 0.38387(4) 0.53973(9) 0.64344(13) 0.02902(18) Uani 1 1 d . . . . .
O1 O 0.31517(15) 0.9421(4) 1.0159(4) 0.0581(8) Uani 1 1 d . . . . .
N1 N 0.34887(14) 0.8777(3) 0.4530(4) 0.0301(6) Uani 1 1 d . . . . .
H1A H 0.3666 0.7903 0.5073 0.036 Uiso 1 1 calc R . . . .
H1B H 0.3517 0.8843 0.3235 0.036 Uiso 1 1 calc R . . . .
C1 C 0.32562(19) 0.9250(4) 0.8486(5) 0.0342(8) Uani 1 1 d . . . . .
C2 C 0.39868(18) 0.9632(4) 0.8164(5) 0.0372(8) Uani 1 1 d . . . . .
H2A H 0.4329 0.8802 0.8606 0.045 Uiso 1 1 calc R . . . .
H2B H 0.4209 1.0465 0.9056 0.045 Uiso 1 1 calc R . . . .
C3 C 0.39106(18) 1.0015(3) 0.5896(5) 0.0302(7) Uani 1 1 d . . . . .
H3 H 0.4405 1.0165 0.5721 0.036 Uiso 1 1 calc R . . . .
C4 C 0.33933(19) 1.1325(4) 0.5057(6) 0.0424(9) Uani 1 1 d . . . . .
H4A H 0.3535 1.1835 0.3969 0.051 Uiso 1 1 calc R . . . .
H4B H 0.3415 1.2017 0.6178 0.051 Uiso 1 1 calc R . . . .
C5 C 0.25986(19) 1.0656(4) 0.4151(6) 0.0379(8) Uani 1 1 d . . . . .
H5A H 0.2265 1.1064 0.4856 0.046 Uiso 1 1 calc R . . . .
H5B H 0.2389 1.0863 0.2657 0.046 Uiso 1 1 calc R . . . .
C6 C 0.26902(17) 0.9006(4) 0.4529(5) 0.0291(7) Uani 1 1 d . . . . .
H6 H 0.2329 0.8446 0.3398 0.035 Uiso 1 1 calc R . . . .
C7 C 0.26639(17) 0.8546(4) 0.6667(5) 0.0362(8) Uani 1 1 d . . . . .
H7A H 0.2172 0.8793 0.6760 0.043 Uiso 1 1 calc R . . . .
H7B H 0.2720 0.7482 0.6792 0.043 Uiso 1 1 calc R . . . .


_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 Cd2 3.35505(15) 1_556 ?
Cd1 Cd2 3.35505(15) . ?
Cd1 Cl1 2.6819(8) 3_667 ?
Cd1 Cl1 2.6819(8) . ?
Cd1 Cl2 2.5614(8) 3_667 ?
Cd1 Cl2 2.5613(8) . ?
Cd1 Cl3 2.6910(8) 3_667 ?
Cd1 Cl3 2.6910(8) . ?
Cd2 Cd1 3.35505(15) 1_554 ?
Cd2 Cl1 2.5618(8) 3_666 ?
Cd2 Cl1 2.5618(8) . ?
Cd2 Cl2 2.6845(9) . ?
Cd2 Cl2 2.6846(9) 3_666 ?
Cd2 Cl3 2.6715(8) 3_666 ?
Cd2 Cl3 2.6715(8) . ?
O1 C1 1.210(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C3 1.502(4) . ?
N1 C6 1.510(4) . ?
C1 C2 1.494(5) . ?
C1 C7 1.502(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.522(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.520(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.540(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.516(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.510(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 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
Cd2 Cd1 Cd2 180.0 1_556 . ?
Cl1 Cd1 Cd2 131.338(17) 3_667 . ?
Cl1 Cd1 Cd2 48.662(17) 3_667 1_556 ?
Cl1 Cd1 Cd2 131.338(17) . 1_556 ?
Cl1 Cd1 Cd2 48.662(17) . . ?
Cl1 Cd1 Cl1 180.0 3_667 . ?
Cl1 Cd1 Cl3 97.08(3) . 3_667 ?
Cl1 Cd1 Cl3 82.92(3) . . ?
Cl1 Cd1 Cl3 82.92(3) 3_667 3_667 ?
Cl1 Cd1 Cl3 97.08(3) 3_667 . ?
Cl2 Cd1 Cd2 51.878(19) 3_667 1_556 ?
Cl2 Cd1 Cd2 128.122(19) 3_667 . ?
Cl2 Cd1 Cd2 51.878(19) . . ?
Cl2 Cd1 Cd2 128.122(19) . 1_556 ?
Cl2 Cd1 Cl1 94.45(3) . 3_667 ?
Cl2 Cd1 Cl1 94.45(3) 3_667 . ?
Cl2 Cd1 Cl1 85.55(3) 3_667 3_667 ?
Cl2 Cd1 Cl1 85.55(3) . . ?
Cl2 Cd1 Cl2 180.0 . 3_667 ?
Cl2 Cd1 Cl3 83.06(3) . . ?
Cl2 Cd1 Cl3 96.94(3) . 3_667 ?
Cl2 Cd1 Cl3 83.06(3) 3_667 3_667 ?
Cl2 Cd1 Cl3 96.94(3) 3_667 . ?
Cl3 Cd1 Cd2 128.989(17) . 1_556 ?
Cl3 Cd1 Cd2 51.011(17) . . ?
Cl3 Cd1 Cd2 128.990(17) 3_667 . ?
Cl3 Cd1 Cd2 51.010(17) 3_667 1_556 ?
Cl3 Cd1 Cl3 180.0 3_667 . ?
Cd1 Cd2 Cd1 180.0 1_554 . ?
Cl1 Cd2 Cd1 128.183(19) 3_666 . ?
Cl1 Cd2 Cd1 128.183(19) . 1_554 ?
Cl1 Cd2 Cd1 51.817(19) 3_666 1_554 ?
Cl1 Cd2 Cd1 51.817(19) . . ?
Cl1 Cd2 Cl1 180.0 . 3_666 ?
Cl1 Cd2 Cl2 94.51(3) 3_666 . ?
Cl1 Cd2 Cl2 85.49(3) 3_666 3_666 ?
Cl1 Cd2 Cl2 94.51(3) . 3_666 ?
Cl1 Cd2 Cl2 85.49(3) . . ?
Cl1 Cd2 Cl3 94.37(2) . 3_666 ?
Cl1 Cd2 Cl3 94.37(2) 3_666 . ?
Cl1 Cd2 Cl3 85.63(2) 3_666 3_666 ?
Cl1 Cd2 Cl3 85.63(2) . . ?
Cl2 Cd2 Cd1 131.358(18) . 1_554 ?
Cl2 Cd2 Cd1 131.357(18) 3_666 . ?
Cl2 Cd2 Cd1 48.642(18) . . ?
Cl2 Cd2 Cd1 48.643(18) 3_666 1_554 ?
Cl2 Cd2 Cl2 180.0 . 3_666 ?
Cl3 Cd2 Cd1 51.531(17) 3_666 1_554 ?
Cl3 Cd2 Cd1 51.531(18) . . ?
Cl3 Cd2 Cd1 128.469(18) . 1_554 ?
Cl3 Cd2 Cd1 128.469(17) 3_666 . ?
Cl3 Cd2 Cl2 98.85(2) . 3_666 ?
Cl3 Cd2 Cl2 81.15(2) 3_666 3_666 ?
Cl3 Cd2 Cl2 81.15(2) . . ?
Cl3 Cd2 Cl2 98.86(2) 3_666 . ?
Cl3 Cd2 Cl3 180.0 3_666 . ?
Cd2 Cl1 Cd1 79.52(2) . . ?
Cd1 Cl2 Cd2 79.48(2) . . ?
Cd2 Cl3 Cd1 77.46(2) . . ?
H1A N1 H1B 109.1 . . ?
C3 N1 H1A 111.2 . . ?
C3 N1 H1B 111.2 . . ?
C3 N1 C6 103.0(2) . . ?
C6 N1 H1A 111.2 . . ?
C6 N1 H1B 111.2 . . ?
O1 C1 C2 122.3(3) . . ?
O1 C1 C7 120.7(3) . . ?
C2 C1 C7 116.9(3) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 C3 113.7(3) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
N1 C3 C2 107.5(3) . . ?
N1 C3 H3 111.3 . . ?
N1 C3 C4 102.0(3) . . ?
C2 C3 H3 111.3 . . ?
C4 C3 C2 113.1(3) . . ?
C4 C3 H3 111.3 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
C3 C4 C5 105.1(3) . . ?
H4A C4 H4B 108.8 . . ?
C5 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 C4 106.2(2) . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
N1 C6 C5 101.2(2) . . ?
N1 C6 H6 111.6 . . ?
C5 C6 H6 111.6 . . ?
C7 C6 N1 107.3(2) . . ?
C7 C6 C5 113.2(3) . . ?
C7 C6 H6 111.6 . . ?
C1 C7 C6 114.5(3) . . ?
C1 C7 H7A 108.6 . . ?
C1 C7 H7B 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?

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
N1 H1A Cl3 0.89 2.43 3.301(3) 166.5 .
N1 H1B O1 0.89 2.02 2.855(4) 155.0 1_554

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.682
####################################################################### 
# 
# 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_P63mmc
_database_code_depnum_ccdc_archive 'CCDC 2179541'
loop_
_audit_author_name
_audit_author_address
'Hui Ye'
;Sun Yatsen University
China
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-24
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P63/MMC
_symmetry_Int_Tables_number      194
_symmetry_cell_setting           hexagonal
loop_
_symmetry_equiv_pos_as_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
-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                   9.9173
_cell_length_b                   9.9173
_cell_length_c                   6.7900
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
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
O1 O 0.59191 0.38975 0.48320 0.12375 Uiso 0.08
H1 H 0.67852 0.42509 0.53777 0.12375 Uiso 0.08
N1 N 0.62948 0.24452 -0.04731 0.12375 Uiso 0.08
H1A H 0.63359 0.16922 -0.11803 0.12375 Uiso 0.08
H1B H 0.63204 0.31498 -0.13133 0.12375 Uiso 0.08
C1 C 0.61047 0.43733 0.27561 0.12375 Uiso 0.08
H1C H 0.60926 0.53599 0.27136 0.12375 Uiso 0.08
C2 C 0.76416 0.46720 0.18870 0.12375 Uiso 0.08
H2A H 0.84581 0.51685 0.29263 0.12375 Uiso 0.08
H2B H 0.79180 0.54030 0.07979 0.12375 Uiso 0.08
C3 C 0.76032 0.32033 0.10915 0.12375 Uiso 0.08
H3 H 0.86088 0.34619 0.05069 0.12375 Uiso 0.08
C4 C 0.70954 0.19106 0.26027 0.12375 Uiso 0.08
H4A H 0.75298 0.12455 0.22807 0.12375 Uiso 0.08
H4B H 0.74399 0.23521 0.39592 0.12375 Uiso 0.08
C5 C 0.52791 0.09585 0.24239 0.12375 Uiso 0.08
H5A H 0.48161 0.09851 0.36961 0.12375 Uiso 0.08
H5B H 0.49054 -0.01286 0.20261 0.12375 Uiso 0.08
C6 C 0.48775 0.17832 0.07945 0.12375 Uiso 0.08
H6 H 0.39455 0.10188 0.00067 0.12375 Uiso 0.08
C7 C 0.46924 0.31375 0.15472 0.12375 Uiso 0.08
H7A H 0.37762 0.27295 0.23819 0.12375 Uiso 0.08
H7B H 0.45141 0.36262 0.03985 0.12375 Uiso 0.08
Cl Cl 0.87765 0.75529 0.75000 0.12375 Uiso 1.00
Cd Cd 0.00000 0.00000 0.00000 0.12375 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1 H1 0.835 . S
O1 C1 1.469 . S
N1 H1A 0.906 . S
N1 H1B 0.892 . S
N1 C3 1.550 . S
N1 C6 1.492 . S
C1 H1C 0.985 . S
C1 C2 1.519 . S
C1 C7 1.556 . S
C2 H2A 0.999 . S
C2 H2B 0.974 . S
C2 C3 1.536 . S
C3 H3 0.981 . S
C3 C4 1.518 . S
C4 H4A 0.976 . S
C4 H4B 1.004 . S
C4 C5 1.565 . S
C5 H5A 0.985 . S
C5 H5B 0.986 . S
C5 C6 1.542 . S
C6 H6 1.007 . S
C6 C7 1.531 . S
C7 H7A 0.971 . S
C7 H7B 0.980 . S
Cl Cd 2.702 1_666 S
Cl Cd 2.702 4_665 S
Cd Cl 2.702 1_444 S
Cd Cl 2.702 2_654 S
Cd Cl 2.702 3_564 S
Cd Cl 2.702 5_454 S
Cd Cl 2.702 4_664 S
Cd Cl 2.702 6_544 S
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2179538'
loop_
_audit_author_name
_audit_author_address
'Hui Ye'
;Sun Yatsen University
China
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd Cl3, C7 H14 N O'
_chemical_formula_sum            'C7 H14 Cd Cl3 N O'
_chemical_formula_weight         346.94
_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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0993(3)
_cell_length_b                   17.7320(7)
_cell_length_c                   6.7684(3)
_cell_angle_alpha                90
_cell_angle_beta                 84.417(4)
_cell_angle_gamma                90
_cell_volume                     1086.89(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6558
_cell_measurement_temperature    298
_cell_measurement_theta_max      76.7030
_cell_measurement_theta_min      2.4610
_shelx_estimated_absorpt_T_max   0.211
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    22.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    2.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8738
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.096
_diffrn_reflns_theta_min         4.988
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  58.00   1.00    5.00    --  -32.00   0.00-180.00  180
  2  ω    -78.00 -18.00   1.00    5.00    --  -32.00 -72.00-180.00   60
  3  ω    -78.00 -18.00   1.00    5.00    --  -32.00 -72.00-108.00   60
  4  ω   -117.00  58.00   1.00    5.00    --  -32.00   0.00-108.00  175
  5  ω    -47.00  14.00   1.00    5.00    --  -32.00  72.00-180.00   61
  6  ω    -78.00 -18.00   1.00    5.00    --  -32.00 -72.00 108.00   60
  7  ω   -181.00 -59.00   1.00   10.00    -- -110.00   0.00 -36.00  122
  8  ω   -191.00 -96.00   1.00   10.00    -- -110.00 -72.00 108.00   95
  9  ω   -117.00 -21.00   1.00   10.00    -- -110.00  72.00-180.00   96
 10  ω   -125.00 -64.00   1.00   10.00    -- -110.00  72.00-108.00   61
 11  ω   -189.00-128.00   1.00   10.00    -- -110.00 -72.00-108.00   61
 12  ω   -200.00 -20.00   1.00   10.00    -- -110.00   0.00-180.00  180
 13  ω   -200.00-139.00   1.00   10.00    -- -110.00 -72.00  36.00   61
 14  ω   -125.00 -36.00   1.00   10.00    -- -110.00  72.00 -36.00   89
 15  ω    -80.00 -20.00   1.00   10.00    -- -110.00  72.00 108.00   60
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234121000
_diffrn_orient_matrix_UB_12      0.0802875000
_diffrn_orient_matrix_UB_13      -0.0639775000
_diffrn_orient_matrix_UB_21      -0.2163977000
_diffrn_orient_matrix_UB_22      0.0020487000
_diffrn_orient_matrix_UB_23      0.0389873000
_diffrn_orient_matrix_UB_31      0.0702474000
_diffrn_orient_matrix_UB_32      0.0332108000
_diffrn_orient_matrix_UB_33      0.1526492000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2055
_reflns_number_total             2256
_reflns_odcompleteness_completeness 96.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.87
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.757
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.103
_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)+(0.0951P)²+0.4247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1C), C3(H3), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.0000 0.5000 0.5000 0.0276(2) Uani 1 2 d S T P . .
Cd2 Cd 0.0000 0.5000 1.0000 0.0277(2) Uani 1 2 d S T P . .
Cl1 Cl 0.00572(7) 0.37932(5) 0.25691(8) 0.0303(3) Uani 1 1 d . . . . .
Cl2 Cl -0.18371(8) 0.44200(4) 0.77544(10) 0.0300(2) Uani 1 1 d . . . . .
Cl3 Cl 0.20371(8) 0.45812(5) 0.73080(11) 0.0343(2) Uani 1 1 d . . . . .
O1 O 0.7255(2) 0.73130(15) 0.6503(3) 0.0425(6) Uani 1 1 d . . . . .
H1 H 0.7864 0.7022 0.6894 0.064 Uiso 1 1 calc GR . . . .
N1 N 0.3462(3) 0.65403(16) 0.8653(4) 0.0358(6) Uani 1 1 d . . . . .
H1A H 0.2775 0.6190 0.8544 0.043 Uiso 1 1 calc R . . . .
H1B H 0.3156 0.6856 0.9629 0.043 Uiso 1 1 calc R . . . .
C1 C 0.6113(3) 0.74610(18) 0.8094(4) 0.0323(6) Uani 1 1 d . . . . .
H1C H 0.6401 0.7912 0.8801 0.039 Uiso 1 1 calc R . . . .
C2 C 0.5914(3) 0.68221(19) 0.9587(4) 0.0350(7) Uani 1 1 d . . . . .
H2A H 0.6876 0.6614 0.9776 0.042 Uiso 1 1 calc R . . . .
H2B H 0.5500 0.7025 1.0851 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4927(4) 0.61914(18) 0.8986(5) 0.0352(7) Uani 1 1 d . . . . .
H3 H 0.4807 0.5802 1.0016 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5391(4) 0.5848(2) 0.6973(6) 0.0473(9) Uani 1 1 d . . . . .
H4A H 0.5045 0.5331 0.6914 0.057 Uiso 1 1 calc R . . . .
H4B H 0.6458 0.5852 0.6701 0.057 Uiso 1 1 calc R . . . .
C5 C 0.4663(5) 0.6350(3) 0.5465(6) 0.0526(10) Uani 1 1 d . . . . .
H5A H 0.5406 0.6581 0.4531 0.063 Uiso 1 1 calc R . . . .
H5B H 0.3996 0.6057 0.4734 0.063 Uiso 1 1 calc R . . . .
C6 C 0.3819(3) 0.6949(2) 0.6745(5) 0.0409(8) Uani 1 1 d . . . . .
H6 H 0.2912 0.7092 0.6168 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4704(4) 0.7643(2) 0.7174(5) 0.0375(7) Uani 1 1 d . . . . .
H7A H 0.4951 0.7916 0.5946 0.045 Uiso 1 1 calc R . . . .
H7B H 0.4097 0.7970 0.8066 0.045 Uiso 1 1 calc R . . . .


_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 Cd2 3.38420(15) . ?
Cd1 Cd2 3.38420(15) 1_554 ?
Cd1 Cl1 2.6968(8) . ?
Cd1 Cl1 2.6968(8) 3_566 ?
Cd1 Cl2 2.5926(7) . ?
Cd1 Cl2 2.5925(7) 3_566 ?
Cd1 Cl3 2.6440(7) 3_566 ?
Cd1 Cl3 2.6440(7) . ?
Cd2 Cd1 3.38420(15) 1_556 ?
Cd2 Cl1 2.7611(8) 3_566 ?
Cd2 Cl1 2.7611(8) 1_556 ?
Cd2 Cl2 2.5801(7) . ?
Cd2 Cl2 2.5800(7) 3_567 ?
Cd2 Cl3 2.5788(7) . ?
Cd2 Cl3 2.5788(7) 3_567 ?
Cl1 Cd2 2.7611(8) 1_554 ?
O1 H1 0.8200 . ?
O1 C1 1.446(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C3 1.506(4) . ?
N1 C6 1.489(4) . ?
C1 H1C 0.9800 . ?
C1 C2 1.517(4) . ?
C1 C7 1.513(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.515(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.515(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.551(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.529(6) . ?
C6 H6 0.9800 . ?
C6 C7 1.513(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 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
Cd2 Cd1 Cd2 180.0 1_554 . ?
Cl1 Cd1 Cd2 52.538(15) . 1_554 ?
Cl1 Cd1 Cd2 127.462(15) . . ?
Cl1 Cd1 Cd2 52.539(15) 3_566 . ?
Cl1 Cd1 Cd2 127.461(15) 3_566 1_554 ?
Cl1 Cd1 Cl1 180.00(3) . 3_566 ?
Cl2 Cd1 Cd2 48.977(15) . . ?
Cl2 Cd1 Cd2 131.023(15) . 1_554 ?
Cl2 Cd1 Cd2 131.023(15) 3_566 . ?
Cl2 Cd1 Cd2 48.977(15) 3_566 1_554 ?
Cl2 Cd1 Cl1 95.55(2) 3_566 3_566 ?
Cl2 Cd1 Cl1 84.45(2) 3_566 . ?
Cl2 Cd1 Cl1 84.45(2) . 3_566 ?
Cl2 Cd1 Cl1 95.55(2) . . ?
Cl2 Cd1 Cl2 180.0 3_566 . ?
Cl2 Cd1 Cl3 84.48(2) . . ?
Cl2 Cd1 Cl3 95.52(2) . 3_566 ?
Cl2 Cd1 Cl3 84.48(2) 3_566 3_566 ?
Cl2 Cd1 Cl3 95.52(2) 3_566 . ?
Cl3 Cd1 Cd2 131.224(16) 3_566 . ?
Cl3 Cd1 Cd2 48.776(16) 3_566 1_554 ?
Cl3 Cd1 Cd2 131.225(16) . 1_554 ?
Cl3 Cd1 Cd2 48.775(16) . . ?
Cl3 Cd1 Cl1 99.47(2) . . ?
Cl3 Cd1 Cl1 80.53(2) 3_566 . ?
Cl3 Cd1 Cl1 99.47(2) 3_566 3_566 ?
Cl3 Cd1 Cl1 80.53(2) . 3_566 ?
Cl3 Cd1 Cl3 180.0 3_566 . ?
Cd1 Cd2 Cd1 180.0 1_556 . ?
Cl1 Cd2 Cd1 129.169(15) 1_556 . ?
Cl1 Cd2 Cd1 129.169(14) 3_566 1_556 ?
Cl1 Cd2 Cd1 50.831(14) 1_556 1_556 ?
Cl1 Cd2 Cd1 50.831(14) 3_566 . ?
Cl1 Cd2 Cl1 180.0 3_566 1_556 ?
Cl2 Cd2 Cd1 130.703(16) . 1_556 ?
Cl2 Cd2 Cd1 49.297(16) . . ?
Cl2 Cd2 Cd1 49.297(16) 3_567 1_556 ?
Cl2 Cd2 Cd1 130.703(16) 3_567 . ?
Cl2 Cd2 Cl1 83.39(2) 3_567 1_556 ?
Cl2 Cd2 Cl1 96.61(2) 3_567 3_566 ?
Cl2 Cd2 Cl1 96.61(2) . 1_556 ?
Cl2 Cd2 Cl1 83.39(2) . 3_566 ?
Cl2 Cd2 Cl2 180.00(2) 3_567 . ?
Cl3 Cd2 Cd1 129.542(17) 3_567 . ?
Cl3 Cd2 Cd1 50.458(16) 3_567 1_556 ?
Cl3 Cd2 Cd1 50.459(16) . . ?
Cl3 Cd2 Cd1 129.541(16) . 1_556 ?
Cl3 Cd2 Cl1 99.52(2) . 1_556 ?
Cl3 Cd2 Cl1 80.47(2) 3_567 1_556 ?
Cl3 Cd2 Cl1 99.53(2) 3_567 3_566 ?
Cl3 Cd2 Cl1 80.48(2) . 3_566 ?
Cl3 Cd2 Cl2 93.94(2) . 3_567 ?
Cl3 Cd2 Cl2 93.94(2) 3_567 . ?
Cl3 Cd2 Cl2 86.06(2) . . ?
Cl3 Cd2 Cl2 86.06(2) 3_567 3_567 ?
Cl3 Cd2 Cl3 180.00(2) . 3_567 ?
Cd1 Cl1 Cd2 76.63(2) . 1_554 ?
Cd2 Cl2 Cd1 81.73(2) . . ?
Cd2 Cl3 Cd1 80.77(2) . . ?
C1 O1 H1 109.5 . . ?
H1A N1 H1B 109.2 . . ?
C3 N1 H1A 111.4 . . ?
C3 N1 H1B 111.4 . . ?
C6 N1 H1A 111.4 . . ?
C6 N1 H1B 111.4 . . ?
C6 N1 C3 102.0(2) . . ?
O1 C1 H1C 107.7 . . ?
O1 C1 C2 113.0(3) . . ?
O1 C1 C7 107.9(2) . . ?
C2 C1 H1C 107.7 . . ?
C7 C1 H1C 107.7 . . ?
C7 C1 C2 112.5(2) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.1(3) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
N1 C3 C2 107.1(3) . . ?
N1 C3 H3 111.0 . . ?
N1 C3 C4 101.8(3) . . ?
C2 C3 H3 111.0 . . ?
C2 C3 C4 114.7(3) . . ?
C4 C3 H3 111.0 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
C3 C4 C5 105.1(3) . . ?
H4A C4 H4B 108.8 . . ?
C5 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C4 C5 H5A 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
C6 C5 C4 104.4(3) . . ?
C6 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
N1 C6 C5 102.0(3) . . ?
N1 C6 H6 110.5 . . ?
N1 C6 C7 107.7(3) . . ?
C5 C6 H6 110.5 . . ?
C7 C6 C5 115.2(3) . . ?
C7 C6 H6 110.5 . . ?
C1 C7 C6 113.2(3) . . ?
C1 C7 H7A 108.9 . . ?
C1 C7 H7B 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.819
_oxdiff_exptl_absorpt_empirical_full_min 0.436
####################################################################### 
# 
# 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_C2c
_database_code_depnum_ccdc_archive 'CCDC 2179539'
loop_
_audit_author_name
_audit_author_address
'Hui Ye'
;Sun Yatsen University
China
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-23
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   C2/C
_symmetry_Int_Tables_number      15
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z+1/2
_cell_length_a                   9.2853
_cell_length_b                   17.7815
_cell_length_c                   6.6987
_cell_angle_alpha                90.0000
_cell_angle_beta                 87.3035
_cell_angle_gamma                90.0000
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
Cl1 Cl 0.81910 0.55178 0.76659 0.04542 Uiso 1.00
O2 O 0.20385 0.76485 0.63981 0.04542 Uiso 0.50
H3 H 0.25621 0.78670 0.72064 0.04542 Uiso 0.50
N4 N -0.16338 0.84278 0.75779 0.04542 Uiso 0.50
H5 H -0.22157 0.88160 0.74133 0.04542 Uiso 0.50
H6 H -0.20673 0.80546 0.82586 0.04542 Uiso 0.50
C7 C 0.07765 0.74327 0.74804 0.04542 Uiso 0.50
H8 H 0.09080 0.69178 0.80363 0.04542 Uiso 0.50
C9 C 0.04460 0.79424 0.93041 0.04542 Uiso 0.50
H10 H 0.13108 0.80778 0.99940 0.04542 Uiso 0.50
H11 H -0.01152 0.76610 1.03033 0.04542 Uiso 0.50
C12 C -0.03204 0.86615 0.86938 0.04542 Uiso 0.50
H13 H -0.05367 0.89620 0.99276 0.04542 Uiso 0.50
C14 C 0.03977 0.91399 0.70391 0.04542 Uiso 0.50
H15 H 0.01319 0.96682 0.71579 0.04542 Uiso 0.50
H16 H 0.14029 0.91011 0.71738 0.04542 Uiso 0.50
C17 C -0.01011 0.88152 0.49241 0.04542 Uiso 0.50
H18 H 0.06807 0.86276 0.41246 0.04542 Uiso 0.50
H19 H -0.05860 0.91983 0.41016 0.04542 Uiso 0.50
C20 C -0.10862 0.81691 0.55336 0.04542 Uiso 0.50
H21 H -0.18439 0.81266 0.45108 0.04542 Uiso 0.50
C22 C -0.03943 0.74080 0.58917 0.04542 Uiso 0.50
H23 H -0.00270 0.72308 0.45766 0.04542 Uiso 0.50
H24 H -0.10908 0.70470 0.63638 0.04542 Uiso 0.50
Cd25 Cd 1.00000 0.50000 1.00000 0.04542 Uiso 1.00
Cl26 Cl 1.00000 0.39456 0.75000 0.04542 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Cl1 Cd25 2.564 2_756 S
O2 H3 0.840 . S
O2 C7 1.402 . S
N4 H5 0.887 . S
N4 H6 0.891 . S
N4 C12 1.518 . S
N4 C20 1.510 . S
C7 H8 0.998 . S
C7 C9 1.540 . S
C7 C22 1.557 . S
C9 H10 0.975 . S
C9 H11 0.968 . S
C9 C12 1.528 . S
C12 H13 0.997 . S
C12 C14 1.526 . S
C14 H15 0.974 . S
C14 H16 0.944 . S
C14 C17 1.618 . S
C17 H18 0.943 . S
C17 H19 0.997 . S
C17 C20 1.513 . S
C20 H21 1.008 . S
C20 C22 1.522 . S
C22 H23 0.982 . S
C22 H24 0.954 . S
Cd25 Cl26 2.514 . S
Cd25 Cl26 2.514 3_767 S
Cd25 Cl1 2.564 2_756 S
Cd25 Cl1 2.564 4_565 S
Cd25 Cl1 2.522 3_767 S
Cl26 Cd25 2.514 2_756 S
####################################################################### 
# 
# 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_Ccmm
_database_code_depnum_ccdc_archive 'CCDC 2179540'
loop_
_audit_author_name
_audit_author_address
'Hui Ye'
;Sun Yatsen University
China
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-24
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   CCMM
_symmetry_Int_Tables_number      63
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z+1/2
-x,y,-z
-x,-y,-z
x,y,-z+1/2
-x,y,z+1/2
x,-y,z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
_cell_length_a                   18.0009
_cell_length_b                   9.4632
_cell_length_c                   6.7871
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
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
O1 O 0.42828 1.05712 0.83864 0.06137 Uiso 0.25
H2 H 0.45002 0.99578 0.90067 0.06137 Uiso 0.25
N3 N 0.23928 0.89326 0.70169 0.06137 Uiso 0.25
H4 H 0.21563 0.83359 0.62277 0.06137 Uiso 0.25
H5 H 0.20662 0.93547 0.77996 0.06137 Uiso 0.25
C6 C 0.35152 1.06136 0.89891 0.06137 Uiso 0.25
H7 H 0.34716 1.13071 1.00519 0.06137 Uiso 0.25
C8 C 0.32372 0.92111 0.97668 0.06137 Uiso 0.25
H9 H 0.36297 0.87705 1.05189 0.06137 Uiso 0.25
H10 H 0.28266 0.93840 1.06542 0.06137 Uiso 0.25
C11 C 0.29859 0.81959 0.81833 0.06137 Uiso 0.25
H12 H 0.27964 0.73212 0.87607 0.06137 Uiso 0.25
C13 C 0.35595 0.78901 0.66158 0.06137 Uiso 0.25
H14 H 0.34740 0.69711 0.60276 0.06137 Uiso 0.25
H15 H 0.40547 0.79080 0.71679 0.06137 Uiso 0.25
C16 C 0.34632 0.90760 0.50706 0.06137 Uiso 0.25
H17 H 0.39137 0.96267 0.49447 0.06137 Uiso 0.25
H18 H 0.33362 0.86859 0.37963 0.06137 Uiso 0.25
C19 C 0.28307 0.99802 0.58742 0.06137 Uiso 0.25
H20 H 0.25342 1.03650 0.47952 0.06137 Uiso 0.25
C21 C 0.30625 1.11423 0.72708 0.06137 Uiso 0.25
H22 H 0.33506 1.18340 0.65534 0.06137 Uiso 0.25
H23 H 0.26225 1.16086 0.77673 0.06137 Uiso 0.25
Cd24 Cd 0.00000 0.00000 0.00000 0.06137 Uiso 1.00
Cl25 Cl 0.38300 0.50000 0.75000 0.06137 Uiso 1.00
Cl26 Cl 0.55700 0.69500 0.75000 0.06137 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1 H2 0.817 . S
O1 C6 1.442 . S
N3 H4 0.887 . S
N3 H5 0.887 . S
N3 C11 1.501 . S
N3 C19 1.485 . S
C6 H7 0.978 . S
C6 C8 1.513 . S
C6 C21 1.508 . S
C8 H9 0.966 . S
C8 H10 0.967 . S
C8 C11 1.511 . S
C11 H12 0.977 . S
C11 C13 1.511 . S
C13 H14 0.969 . S
C13 H15 0.967 . S
C13 C16 1.546 . S
C16 H17 0.968 . S
C16 H18 0.968 . S
C16 C19 1.525 . S
C19 H20 0.977 . S
C19 C21 1.511 . S
C21 H22 0.967 . S
C21 H23 0.967 . S
Cd24 Cl25 2.705 10_554 S
Cd24 Cl25 2.705 9_444 S
Cd24 Cl26 2.709 10_554 S
Cd24 Cl26 2.709 11_455 S
Cd24 Cl26 2.709 9_444 S
Cd24 Cl26 2.709 12_546 S
Cl25 Cd24 2.705 10 S
Cl25 Cd24 2.705 9_556 S
Cl26 Cd24 2.709 10 S
Cl26 Cd24 2.709 9_556 S
