# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_o1
_database_code_depnum_ccdc_archive 'CCDC 2456239'
loop_
_audit_author_name
_audit_author_address
'Jieyu Zhu'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.22(Br4 Cd), 0.44(C6 H14 N O)'
_chemical_formula_sum            'C2.67 H6.22 Br0.89 Cd0.22 N0.44 O0.44'
_chemical_formula_weight         147.65
_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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.1657(11)
_cell_length_b                   9.8111(9)
_cell_length_c                   16.6682(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.053(5)
_cell_angle_gamma                90.00
_cell_volume                     2144.7(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.649
_cell_measurement_theta_min      2.454
_exptl_absorpt_coefficient_mu    8.475
_exptl_absorpt_correction_T_max  0.4558
_exptl_absorpt_correction_T_min  0.4054
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4832
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.45
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1709
_reflns_number_total             2441
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0296P)²+0.6044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C11(H11A,H11B), C12(H12A,H12B), C18(H18A,H18B), C23(H23A,H23B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.0000 0.16590(4) 0.7500 0.05393(14) Uani 1 d . . 2 S T P
Br2 Br 0.13470(3) 0.00992(4) 0.69246(2) 0.06083(14) Uani 1 d . . 1 . . .
Br3 Br -0.09732(4) 0.29847(5) 0.63502(3) 0.08231(18) Uani 1 d . . 1 . . .
C1 C -0.2608(3) -0.1558(4) 0.6321(2) 0.0606(10) Uani 1 d . . 1 . . .
H1A H -0.3126 -0.2020 0.5971 0.073 Uiso 1 calc . . 1 R . .
H1B H -0.2836 -0.1531 0.6858 0.073 Uiso 1 calc . . 1 R . .
O5 O -0.1247(2) -0.2367(3) 0.55717(13) 0.0640(7) Uani 1 d . . 1 . . .
N8 N -0.2484(3) -0.0151(3) 0.60281(19) 0.0615(9) Uani 1 d . . 1 . . .
H8 H -0.2059 0.0293 0.6401 0.074 Uiso 1 calc . . 1 R . .
C11 C -0.1972(4) -0.0181(4) 0.5252(2) 0.0784(14) Uani 1 d . . 1 . . .
H11A H -0.2442 -0.0541 0.4823 0.094 Uiso 1 calc . . 1 R . .
H11B H -0.1789 0.0739 0.5106 0.094 Uiso 1 calc . . 1 R . .
C12 C -0.1637(3) -0.2335(4) 0.6339(2) 0.0646(11) Uani 1 d . . 1 . . .
H12A H -0.1137 -0.1919 0.6726 0.078 Uiso 1 calc . . 1 R . .
H12B H -0.1752 -0.3261 0.6515 0.078 Uiso 1 calc . . 1 R . .
C18 C -0.1048(4) -0.1037(5) 0.5341(2) 0.0737(12) Uani 1 d . . 1 . . .
H18A H -0.0741 -0.1055 0.4834 0.088 Uiso 1 calc . . 1 R . .
H18B H -0.0560 -0.0629 0.5741 0.088 Uiso 1 calc . . 1 R . .
C23 C -0.3451(4) 0.0663(7) 0.5908(3) 0.1067(18) Uani 1 d . . 1 . . .
H23A H -0.3316 0.1494 0.5621 0.128 Uiso 1 calc . . 1 R . .
H23B H -0.3952 0.0143 0.5574 0.128 Uiso 1 calc . . 1 R . .
C4 C -0.3874(4) 0.1014(7) 0.6637(4) 0.123(2) Uani 1 d . . 1 . . .
H4A H -0.4439 0.1621 0.6521 0.185 Uiso 1 calc . . 1 GR . .
H4B H -0.3363 0.1454 0.6994 0.185 Uiso 1 calc . . 1 GR . .
H4C H -0.4103 0.0203 0.6888 0.185 Uiso 1 calc . . 1 GR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0488(2) 0.0661(3) 0.0456(2) 0.000 -0.00316(16) 0.000
Br2 0.0589(3) 0.0700(3) 0.0542(2) 0.00907(18) 0.00810(17) 0.0122(2)
Br3 0.0868(4) 0.0838(3) 0.0712(3) 0.0141(2) -0.0218(2) 0.0138(3)
C1 0.061(3) 0.076(3) 0.045(2) -0.0046(19) 0.0099(17) -0.018(2)
O5 0.0688(18) 0.0752(19) 0.0495(15) -0.0122(13) 0.0133(13) -0.0150(15)
N8 0.059(2) 0.062(2) 0.0621(19) -0.0122(16) -0.0052(16) -0.0081(17)
C11 0.118(4) 0.067(3) 0.050(2) 0.005(2) 0.011(2) -0.028(3)
C12 0.078(3) 0.073(3) 0.043(2) 0.0007(19) 0.0075(19) -0.002(2)
C18 0.077(3) 0.095(3) 0.051(2) -0.012(2) 0.017(2) -0.030(3)
C23 0.104(4) 0.124(5) 0.088(4) -0.011(3) -0.017(3) 0.016(4)
C4 0.086(4) 0.148(6) 0.131(5) -0.033(4) -0.015(4) 0.015(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_
_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 Br2 2.5896(5) 2_556 ?
Cd1 Br2 2.5896(5) . ?
Cd1 Br3 2.5640(4) 2_556 ?
Cd1 Br3 2.5640(4) . ?
C1 N8 1.478(5) . ?
C1 C12 1.487(5) . ?
O5 C12 1.420(4) . ?
O5 C18 1.392(5) . ?
N8 C11 1.511(5) . ?
N8 C23 1.502(6) . ?
C11 C18 1.474(6) . ?
C23 C4 1.422(7) . ?

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
Br2 Cd1 Br2 107.55(2) . 2_556 ?
Br3 Cd1 Br2 105.257(16) 2_556 . ?
Br3 Cd1 Br2 109.657(15) 2_556 2_556 ?
Br3 Cd1 Br2 105.257(16) . 2_556 ?
Br3 Cd1 Br2 109.657(15) . . ?
Br3 Cd1 Br3 119.03(3) 2_556 . ?
N8 C1 C12 111.5(3) . . ?
C18 O5 C12 108.6(3) . . ?
C1 N8 C11 109.5(3) . . ?
C1 N8 C23 115.1(4) . . ?
C23 N8 C11 109.5(4) . . ?
C18 C11 N8 110.5(3) . . ?
O5 C12 C1 111.8(3) . . ?
O5 C18 C11 112.9(4) . . ?
C4 C23 N8 114.0(4) . . ?

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

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2456822'
loop_
_audit_author_name
_audit_author_address
'Jieyu Zhu'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cd Cl4, 2(C6 H14 N O)'
_chemical_formula_sum            'C12 H28 Cd Cl4 N2 O2'
_chemical_formula_weight         486.56
_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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.3016(3)
_cell_length_b                   10.5798(4)
_cell_length_c                   12.1096(4)
_cell_angle_alpha                89.598(2)
_cell_angle_beta                 79.447(2)
_cell_angle_gamma                83.943(2)
_cell_volume                     1039.67(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12761
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      3.42
_cell_measurement_theta_min      55.02
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.8341
_exptl_absorpt_correction_T_min  0.8103
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12761
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.71
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4465
_reflns_number_total             4761
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.5754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.64681(2) 0.215810(15) 0.220686(13) 0.04215(7) Uani 1 d . . .
Cl1 Cl 0.37567(8) 0.28153(7) 0.17198(6) 0.05898(17) Uani 1 d . . .
Cl2 Cl 0.64958(10) 0.29515(8) 0.40961(6) 0.0667(2) Uani 1 d . . .
Cl3 Cl 0.85421(8) 0.32278(6) 0.09368(6) 0.05470(16) Uani 1 d . . .
Cl4 Cl 0.67922(12) -0.01479(6) 0.22417(7) 0.0685(2) Uani 1 d . . .
N1 N 0.2067(3) 0.0422(2) 0.28928(19) 0.0501(5) Uani 1 d . . .
O2 O 0.1344(3) 0.1390(2) 0.51443(16) 0.0668(5) Uani 1 d . . .
O3 O 0.4108(3) 0.6662(2) 0.21702(17) 0.0616(5) Uani 1 d . . .
N4 N 0.7554(3) 0.5997(2) 0.20870(18) 0.0466(4) Uani 1 d . . .
C1 C 0.1745(8) 0.0008(5) 0.0960(4) 0.1174(17) Uani 1 d . . .
H1A H 0.0958 0.0749 0.1036 0.176 Uiso 1 calc . . GR
H1B H 0.1422 -0.0610 0.0490 0.176 Uiso 1 calc . . GR
H1C H 0.2813 0.0239 0.0626 0.176 Uiso 1 calc . . GR
C2 C 0.1810(5) -0.0519(4) 0.2040(3) 0.0848(11) Uani 1 d . . .
H2A H 0.2699 -0.1204 0.1964 0.102 Uiso 1 calc . . R
H2B H 0.0788 -0.0882 0.2314 0.102 Uiso 1 calc . . R
C3 C 0.2622(4) -0.0273(3) 0.3862(3) 0.0685(9) Uani 1 d . . .
H3A H 0.1814 -0.0838 0.4177 0.082 Uiso 1 calc . . R
H3B H 0.3659 -0.0786 0.3598 0.082 Uiso 1 calc . . R
C4 C 0.2833(4) 0.0615(4) 0.4738(3) 0.0725(9) Uani 1 d . . .
H4A H 0.3185 0.0139 0.5355 0.087 Uiso 1 calc . . R
H4B H 0.3685 0.1149 0.4435 0.087 Uiso 1 calc . . R
C5 C 0.0574(3) 0.1326(3) 0.3320(2) 0.0536(6) Uani 1 d . . .
H5A H -0.0356 0.0852 0.3591 0.064 Uiso 1 calc . . R
H5B H 0.0303 0.1863 0.2713 0.064 Uiso 1 calc . . R
C6 C 0.0885(4) 0.2138(3) 0.4256(2) 0.0617(7) Uani 1 d . . .
H6A H 0.1755 0.2662 0.3967 0.074 Uiso 1 calc . . R
H6B H -0.0105 0.2698 0.4540 0.074 Uiso 1 calc . . R
C7 C 0.4684(3) 0.6001(3) 0.3067(2) 0.0547(6) Uani 1 d . . .
H7A H 0.4711 0.5094 0.2943 0.066 Uiso 1 calc . . R
H7B H 0.3927 0.6227 0.3764 0.066 Uiso 1 calc . . R
C8 C 0.6376(3) 0.6311(3) 0.3168(2) 0.0506(6) Uani 1 d . . .
H8A H 0.6340 0.7208 0.3345 0.061 Uiso 1 calc . . R
H8B H 0.6750 0.5827 0.3774 0.061 Uiso 1 calc . . R
C9 C 0.9248(4) 0.6356(4) 0.2109(4) 0.0795(10) Uani 1 d . . .
H9A H 0.9913 0.6236 0.1363 0.095 Uiso 1 calc . . R
H9B H 0.9170 0.7250 0.2306 0.095 Uiso 1 calc . . R
C10 C 1.0084(5) 0.5598(5) 0.2920(5) 0.1038(15) Uani 1 d . . .
H10A H 0.9455 0.5739 0.3665 0.156 Uiso 1 calc . . GR
H10B H 1.1166 0.5854 0.2892 0.156 Uiso 1 calc . . GR
H10C H 1.0171 0.4712 0.2727 0.156 Uiso 1 calc . . GR
C11 C 0.5149(4) 0.6257(3) 0.1151(2) 0.0628(7) Uani 1 d . . .
H11A H 0.4715 0.6656 0.0527 0.075 Uiso 1 calc . . R
H11B H 0.5173 0.5344 0.1067 0.075 Uiso 1 calc . . R
C12 C 0.6867(4) 0.6596(3) 0.1124(2) 0.0616(7) Uani 1 d . . .
H12A H 0.7564 0.6302 0.0421 0.074 Uiso 1 calc . . R
H12B H 0.6853 0.7512 0.1169 0.074 Uiso 1 calc . . R
H1 H 0.279(4) 0.092(3) 0.257(3) 0.064(9) Uiso 1 d . . .
H4 H 0.766(4) 0.520(3) 0.197(3) 0.063(9) Uiso 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.05193(11) 0.03750(10) 0.03818(10) 0.00289(6) -0.00756(7) -0.01144(7)
Cl1 0.0540(3) 0.0679(4) 0.0607(4) 0.0247(3) -0.0189(3) -0.0192(3)
Cl2 0.0843(5) 0.0715(4) 0.0443(3) -0.0152(3) -0.0189(3) 0.0056(4)
Cl3 0.0583(3) 0.0416(3) 0.0568(3) 0.0006(3) 0.0115(3) -0.0101(2)
Cl4 0.1069(6) 0.0355(3) 0.0618(4) 0.0014(3) -0.0081(4) -0.0150(3)
N1 0.0476(11) 0.0507(12) 0.0502(12) 0.0005(9) 0.0009(9) -0.0139(9)
O2 0.0622(12) 0.0962(16) 0.0403(9) 0.0105(10) -0.0056(8) -0.0077(11)
O3 0.0652(12) 0.0627(12) 0.0541(11) -0.0018(9) -0.0140(9) 0.0119(9)
N4 0.0539(11) 0.0340(10) 0.0495(11) -0.0046(8) -0.0014(9) -0.0071(8)
C1 0.173(5) 0.110(4) 0.080(3) -0.016(3) -0.041(3) -0.029(3)
C2 0.095(3) 0.071(2) 0.089(3) -0.0201(19) -0.009(2) -0.0206(19)
C3 0.0526(15) 0.0638(18) 0.081(2) 0.0272(16) 0.0027(14) 0.0036(13)
C4 0.0520(15) 0.107(3) 0.0586(17) 0.0270(17) -0.0123(13) -0.0058(16)
C5 0.0506(13) 0.0604(15) 0.0497(14) 0.0068(11) -0.0122(11) -0.0008(11)
C6 0.0705(18) 0.0616(17) 0.0505(15) 0.0000(12) -0.0090(13) 0.0007(14)
C7 0.0572(15) 0.0658(16) 0.0393(12) -0.0009(11) -0.0046(11) -0.0053(12)
C8 0.0629(15) 0.0499(13) 0.0385(12) -0.0052(10) -0.0074(10) -0.0070(11)
C9 0.0592(18) 0.068(2) 0.109(3) -0.0079(19) -0.0002(18) -0.0238(15)
C10 0.063(2) 0.118(4) 0.139(4) -0.010(3) -0.040(2) -0.015(2)
C11 0.086(2) 0.0615(17) 0.0411(13) 0.0011(12) -0.0176(13) 0.0019(15)
C12 0.089(2) 0.0490(14) 0.0406(13) 0.0052(11) 0.0026(13) -0.0028(14)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.4593(7) . ?
Cd1 Cl2 2.4474(7) . ?
Cd1 Cl3 2.4551(6) . ?
Cd1 Cl4 2.4270(7) . ?
N1 C2 1.498(4) . ?
N1 C3 1.499(4) . ?
N1 C5 1.497(3) . ?
N1 H1 0.88(4) . ?
O2 C4 1.418(4) . ?
O2 C6 1.416(3) . ?
O3 C7 1.416(3) . ?
O3 C11 1.411(3) . ?
N4 C8 1.500(3) . ?
N4 C9 1.500(4) . ?
N4 C12 1.498(4) . ?
N4 H4 0.85(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.426(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.468(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.502(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.502(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.487(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.501(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 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
Cl2 Cd1 Cl1 108.94(3) . . ?
Cl2 Cd1 Cl3 105.94(3) . . ?
Cl3 Cd1 Cl1 108.22(2) . . ?
Cl4 Cd1 Cl1 107.19(3) . . ?
Cl4 Cd1 Cl2 108.18(3) . . ?
Cl4 Cd1 Cl3 118.13(3) . . ?
C2 N1 C3 109.4(3) . . ?
C2 N1 H1 108(2) . . ?
C3 N1 H1 112(2) . . ?
C5 N1 C2 113.9(3) . . ?
C5 N1 C3 109.3(2) . . ?
C5 N1 H1 104(2) . . ?
C6 O2 C4 109.2(2) . . ?
C11 O3 C7 108.9(2) . . ?
C8 N4 H4 110(2) . . ?
C9 N4 C8 112.7(2) . . ?
C9 N4 H4 106(2) . . ?
C12 N4 C8 110.0(2) . . ?
C12 N4 C9 111.6(3) . . ?
C12 N4 H4 106(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 N1 113.9(3) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 N1 111.3(3) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
O2 C4 C3 111.2(3) . . ?
O2 C4 H4A 109.4 . . ?
O2 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
N1 C5 C6 110.3(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
O2 C6 C5 111.5(2) . . ?
O2 C6 H6A 109.3 . . ?
O2 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O3 C7 H7A 109.3 . . ?
O3 C7 H7B 109.3 . . ?
O3 C7 C8 111.5(2) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N4 C8 C7 110.0(2) . . ?
N4 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N4 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 N4 112.8(3) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 C12 110.9(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N4 C12 C11 110.3(2) . . ?
N4 C12 H12A 109.6 . . ?
N4 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 O2 58.7(3) . . . . ?
N1 C5 C6 O2 -57.1(3) . . . . ?
O3 C7 C8 N4 -57.7(3) . . . . ?
O3 C11 C12 N4 58.7(3) . . . . ?
C2 N1 C3 C4 -178.0(3) . . . . ?
C2 N1 C5 C6 173.9(3) . . . . ?
C3 N1 C2 C1 -162.9(4) . . . . ?
C3 N1 C5 C6 51.2(3) . . . . ?
C4 O2 C6 C5 61.7(3) . . . . ?
C5 N1 C2 C1 74.4(5) . . . . ?
C5 N1 C3 C4 -52.6(3) . . . . ?
C6 O2 C4 C3 -62.5(3) . . . . ?
C7 O3 C11 C12 -63.5(3) . . . . ?
C8 N4 C9 C10 66.1(4) . . . . ?
C8 N4 C12 C11 -52.0(3) . . . . ?
C9 N4 C8 C7 176.6(3) . . . . ?
C9 N4 C12 C11 -177.9(2) . . . . ?
C11 O3 C7 C8 63.3(3) . . . . ?
C12 N4 C8 C7 51.4(3) . . . . ?
C12 N4 C9 C10 -169.5(3) . . . . ?

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

data_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2456754'
loop_
_audit_author_name
_audit_author_address
'Jieyu Zhu'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cd I4, 2(C6 H14 N O)'
_chemical_formula_sum            'C12 H28 Cd I4 N2 O2'
_chemical_formula_weight         852.36
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.548(3)
_cell_length_b                   10.083(3)
_cell_length_c                   17.418(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.764(13)
_cell_angle_gamma                90.00
_cell_volume                     2374.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.2
_cell_measurement_theta_min      4.68
_exptl_absorpt_coefficient_mu    6.126
_exptl_absorpt_correction_T_max  0.5522
_exptl_absorpt_correction_T_min  0.5031
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11303
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.34
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2369
_reflns_number_total             2618
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0277P)²+4.1387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0624
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.361310(19) 0.48765(3) 0.813183(15) 0.05479(10) Uani 1 d . . 1 . . .
Cd2 Cd 0.5000 0.64983(4) 0.7500 0.04802(11) Uani 1 d . . 2 S T P
I3 I 0.59592(2) 0.79263(3) 0.868217(17) 0.06334(10) Uani 1 d . . 1 . . .
O1 O 0.3746(2) 0.2608(3) 0.55569(16) 0.0628(7) Uani 1 d . . 1 . . .
N1 N 0.2517(3) 0.4750(4) 0.6014(2) 0.0544(8) Uani 1 d . . 1 . . .
C1 C 0.1155(4) 0.5811(6) 0.6687(4) 0.0877(16) Uani 1 d . . 1 . . .
H1A H 0.0948 0.4999 0.6916 0.132 Uiso 1 calc . . 1 GR . .
H1B H 0.0598 0.6397 0.6613 0.132 Uiso 1 calc . . 1 GR . .
H1C H 0.1656 0.6225 0.7021 0.132 Uiso 1 calc . . 1 GR . .
C2 C 0.1554(4) 0.5525(6) 0.5942(3) 0.0790(14) Uani 1 d . . 1 . . .
H2A H 0.1665 0.6355 0.5680 0.095 Uiso 1 calc . . 1 R . .
H2B H 0.1069 0.5022 0.5629 0.095 Uiso 1 calc . . 1 R . .
C3 C 0.3001(4) 0.4712(5) 0.5265(2) 0.0658(12) Uani 1 d . . 1 . . .
H3A H 0.2546 0.4331 0.4872 0.079 Uiso 1 calc . . 1 R . .
H3B H 0.3151 0.5610 0.5110 0.079 Uiso 1 calc . . 1 R . .
C4 C 0.3927(4) 0.3920(5) 0.5324(2) 0.0661(12) Uani 1 d . . 1 . . .
H4A H 0.4215 0.3908 0.4829 0.079 Uiso 1 calc . . 1 R . .
H4B H 0.4398 0.4333 0.5693 0.079 Uiso 1 calc . . 1 R . .
C5 C 0.2407(3) 0.3360(4) 0.6294(2) 0.0564(10) Uani 1 d . . 1 . . .
H5A H 0.1913 0.2902 0.5964 0.068 Uiso 1 calc . . 1 R . .
H5B H 0.2180 0.3375 0.6811 0.068 Uiso 1 calc . . 1 R . .
C6 C 0.3368(3) 0.2625(5) 0.6298(2) 0.0605(10) Uani 1 d . . 1 . . .
H6A H 0.3845 0.3044 0.6660 0.073 Uiso 1 calc . . 1 R . .
H6B H 0.3270 0.1721 0.6469 0.073 Uiso 1 calc . . 1 R . .
H1 H 0.289(4) 0.510(5) 0.634(3) 0.065(14) Uiso 1 d . . 1 . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.05391(15) 0.06194(18) 0.04928(15) -0.01038(11) 0.00911(11) -0.01553(11)
Cd2 0.04175(19) 0.0568(2) 0.0450(2) 0.000 -0.00071(15) 0.000
I3 0.06407(17) 0.06141(19) 0.06220(18) -0.00572(13) -0.01364(13) -0.01224(12)
O1 0.0760(18) 0.0669(19) 0.0465(15) -0.0126(14) 0.0109(13) -0.0111(15)
N1 0.0599(19) 0.059(2) 0.0435(17) -0.0055(15) -0.0065(15) -0.0156(16)
C1 0.078(3) 0.081(4) 0.103(4) -0.013(3) 0.000(3) 0.006(3)
C2 0.073(3) 0.087(4) 0.075(3) 0.008(3) -0.011(2) 0.003(3)
C3 0.091(3) 0.063(3) 0.043(2) 0.0001(19) 0.006(2) -0.022(2)
C4 0.074(3) 0.080(3) 0.046(2) -0.008(2) 0.0132(19) -0.025(2)
C5 0.065(2) 0.063(3) 0.041(2) -0.0008(18) 0.0038(17) -0.017(2)
C6 0.074(3) 0.065(3) 0.042(2) -0.0018(19) 0.0061(18) -0.006(2)

_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
I1 Cd2 2.7726(6) . ?
Cd2 I1 2.7726(6) 2_656 ?
Cd2 I3 2.7659(6) 2_656 ?
Cd2 I3 2.7659(6) . ?
O1 C4 1.409(6) . ?
O1 C6 1.420(5) . ?
N1 C2 1.518(6) . ?
N1 C3 1.499(6) . ?
N1 C5 1.495(5) . ?
N1 H1 0.81(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.467(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.485(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.497(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 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
I1 Cd2 I1 107.72(3) . 2_656 ?
I3 Cd2 I1 108.002(17) 2_656 2_656 ?
I3 Cd2 I1 107.756(18) 2_656 . ?
I3 Cd2 I1 107.756(18) . 2_656 ?
I3 Cd2 I1 108.002(18) . . ?
I3 Cd2 I3 117.26(3) . 2_656 ?
C4 O1 C6 109.2(3) . . ?
C2 N1 H1 109(3) . . ?
C3 N1 C2 111.3(4) . . ?
C3 N1 H1 110(3) . . ?
C5 N1 C2 113.9(4) . . ?
C5 N1 C3 108.6(3) . . ?
C5 N1 H1 104(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 N1 113.2(4) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 N1 111.6(4) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
O1 C4 C3 111.3(4) . . ?
O1 C4 H4A 109.4 . . ?
O1 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
N1 C5 C6 111.1(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
O1 C6 C5 111.6(3) . . ?
O1 C6 H6A 109.3 . . ?
O1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 O1 58.3(5) . . . . ?
N1 C5 C6 O1 -57.4(4) . . . . ?
C2 N1 C3 C4 -178.2(4) . . . . ?
C2 N1 C5 C6 176.0(4) . . . . ?
C3 N1 C2 C1 -168.7(4) . . . . ?
C3 N1 C5 C6 51.2(4) . . . . ?
C4 O1 C6 C5 61.5(4) . . . . ?
C5 N1 C2 C1 68.0(5) . . . . ?
C5 N1 C3 C4 -51.9(5) . . . . ?
C6 O1 C4 C3 -61.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
