# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_yy_qj_0416_2
_database_code_depnum_ccdc_archive 'CCDC 2467217'
loop_
_audit_author_name
_audit_author_address
'Yao Yao'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-06-25 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-04-16
_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 H2 O, C3 H8 N'
_chemical_formula_sum            'C3 H10 Cd Cl3 N O'
_chemical_formula_weight         294.87
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6662(3)
_cell_length_b                   7.4855(3)
_cell_length_c                   15.3618(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.457(4)
_cell_angle_gamma                90
_cell_volume                     869.57(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4571
_cell_measurement_temperature    300.15(10)
_cell_measurement_theta_max      25.790
_cell_measurement_theta_min      2.881
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    3.361
_exptl_absorpt_correction_T_max  0.0367
_exptl_absorpt_correction_T_min  0.0066
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1380 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.1798.
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    2.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13356
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.836
_diffrn_reflns_theta_min         2.688
_diffrn_ambient_temperature      300.15(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1927
_reflns_number_total             2343
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00135(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+0.3692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0421
_refine_special_details          ?
_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, All O(H,H) groups
2.a Rotating group:
 O1(H1C,H1D)
2.b Ternary CH refined with riding coordinates:
 N1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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_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 0.53568(2) 0.64650(2) 0.75530(2) 0.02823(6) Uani 1 1 d . . . . .
Cl1 Cl 0.53499(7) 0.90342(7) 0.87210(3) 0.02961(12) Uani 1 1 d . . . . .
Cl2 Cl 0.57221(8) 0.90057(7) 0.64497(4) 0.03370(13) Uani 1 1 d . . . . .
Cl3 Cl 0.86890(7) 0.58890(8) 0.79540(4) 0.03861(14) Uani 1 1 d . . . . .
O1 O 0.2200(2) 0.6873(2) 0.71115(11) 0.0354(4) Uani 1 1 d . . . . .
H1C H 0.135293 0.603777 0.706146 0.053 Uiso 1 1 d R U . . .
H1D H 0.162232 0.789498 0.695928 0.053 Uiso 1 1 d R U . . .
N1 N 0.1277(2) 0.6452(3) 0.51508(12) 0.0304(4) Uani 1 1 d . . . . .
H1 H 0.197487 0.603483 0.570578 0.037 Uiso 1 1 calc R U . . .
C1 C 0.1351(3) 0.5054(3) 0.44637(16) 0.0365(5) Uani 1 1 d . . . . .
H1A H 0.257039 0.487375 0.438874 0.044 Uiso 1 1 calc R U . . .
H1B H 0.069521 0.546228 0.390497 0.044 Uiso 1 1 calc R U . . .
C2 C -0.0590(3) 0.6690(3) 0.52895(16) 0.0360(5) Uani 1 1 d . . . . .
H2A H -0.129458 0.714436 0.475279 0.043 Uiso 1 1 calc R U . . .
H2B H -0.063205 0.755695 0.575477 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2052(3) 0.8176(3) 0.49038(17) 0.0428(6) Uani 1 1 d . . . . .
H3A H 0.137226 0.861734 0.436599 0.064 Uiso 1 1 calc R U . . .
H3B H 0.325151 0.798404 0.482075 0.064 Uiso 1 1 calc R U . . .
H3C H 0.202848 0.903428 0.536626 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.6620(6) 2_646 ?
Cd1 Cl1 2.6307(6) . ?
Cd1 Cl2 2.5931(6) . ?
Cd1 Cl2 2.6147(6) 2_646 ?
Cd1 Cl3 2.5639(6) . ?
Cd1 O1 2.4230(15) . ?
O1 H1C 0.8958 . ?
O1 H1D 0.8954 . ?
N1 H1 0.9800 . ?
N1 C1 1.494(3) . ?
N1 C2 1.492(3) . ?
N1 C3 1.495(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.504(3) 3_566 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 167.994(9) . 2_646 ?
Cl2 Cd1 Cl1 84.475(18) 2_646 2_646 ?
Cl2 Cd1 Cl1 85.535(18) . . ?
Cl2 Cd1 Cl1 92.955(18) . 2_646 ?
Cl2 Cd1 Cl1 94.523(18) 2_646 . ?
Cl2 Cd1 Cl2 167.928(8) . 2_646 ?
Cl3 Cd1 Cl1 94.168(19) . . ?
Cl3 Cd1 Cl1 97.820(19) . 2_646 ?
Cl3 Cd1 Cl2 94.01(2) . . ?
Cl3 Cd1 Cl2 98.02(2) . 2_646 ?
O1 Cd1 Cl1 78.88(4) . 2_646 ?
O1 Cd1 Cl1 89.13(4) . . ?
O1 Cd1 Cl2 81.68(4) . 2_646 ?
O1 Cd1 Cl2 86.25(4) . . ?
O1 Cd1 Cl3 176.70(4) . . ?
Cd1 Cl1 Cd1 91.219(17) . 2_656 ?
Cd1 Cl2 Cd1 93.146(18) . 2_656 ?
Cd1 O1 H1C 127.8 . . ?
Cd1 O1 H1D 127.5 . . ?
H1C O1 H1D 104.7 . . ?
C1 N1 H1 108.2 . . ?
C1 N1 C3 111.26(18) . . ?
C2 N1 H1 108.2 . . ?
C2 N1 C1 109.45(17) . . ?
C2 N1 C3 111.30(19) . . ?
C3 N1 H1 108.2 . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.63(19) . 3_566 ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 3_566 . ?
C2 C1 H1B 109.3 3_566 . ?
N1 C2 C1 110.70(19) . 3_566 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 3_566 . ?
C1 C2 H2B 109.5 3_566 . ?
H2A C2 H2B 108.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C2 C1 56.5(3) . . . 3_566 ?
C2 N1 C1 C2 -57.1(3) . . . 3_566 ?
C3 N1 C1 C2 179.48(19) . . . 3_566 ?
C3 N1 C2 C1 179.9(2) . . . 3_566 ?

_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_yy_qj_0416_1
_database_code_depnum_ccdc_archive 'CCDC 2467218'
loop_
_audit_author_name
_audit_author_address
'Yao Yao'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-06-25 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2025-04-16
_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         'C3 Cd N3 S3, C6 H15 N2'
_chemical_formula_sum            'C9 H15 Cd N5 S3'
_chemical_formula_weight         401.84
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2060(4)
_cell_length_b                   13.7308(4)
_cell_length_c                   10.8434(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.259(3)
_cell_angle_gamma                90
_cell_volume                     1479.05(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22637
_cell_measurement_temperature    100.15(10)
_cell_measurement_theta_max      31.6660
_cell_measurement_theta_min      2.6270
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.146
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11077
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.683
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      100.15(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3161
_reflns_number_total             3742
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+0.9350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0496
_refine_special_details          ?
_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:
 N4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C9(H9A,H9B,H9C)
;
_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
Cd1 Cd 0.22249(2) 0.28085(2) 0.49535(2) 0.01430(5) Uani 1 1 d . . . . .
S1 S 0.41117(5) 0.11276(4) 0.89470(5) 0.01589(11) Uani 1 1 d . . . . .
S2 S 0.01240(6) 0.13612(4) 0.82384(5) 0.01881(12) Uani 1 1 d . . . . .
S3 S 0.23857(6) 0.06006(4) 0.13564(5) 0.02132(12) Uani 1 1 d . . . . .
N1 N 0.38366(18) 0.20309(13) 0.65657(18) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.07582(18) 0.20418(14) 0.59973(19) 0.0190(4) Uani 1 1 d . . . . .
N3 N 0.22834(19) 0.15799(13) 0.36025(18) 0.0185(4) Uani 1 1 d . . . . .
C1 C 0.3948(2) 0.16573(15) 0.7546(2) 0.0135(4) Uani 1 1 d . . . . .
C2 C 0.0518(2) 0.17694(15) 0.6932(2) 0.0145(4) Uani 1 1 d . . . . .
C3 C 0.2325(2) 0.11848(15) 0.2674(2) 0.0151(4) Uani 1 1 d . . . . .
N4 N 0.76246(18) 0.40513(13) 0.70384(18) 0.0170(4) Uani 1 1 d . . . . .
H4 H 0.727240 0.472870 0.685915 0.020 Uiso 1 1 calc R U . . .
N5 N 0.71172(18) 0.37897(13) 0.95225(18) 0.0162(4) Uani 1 1 d . . . . .
C4 C 0.8110(3) 0.37135(17) 0.5914(2) 0.0250(5) Uani 1 1 d . . . . .
H4A H 0.886571 0.412160 0.581103 0.038 Uiso 1 1 calc R U . . .
H4B H 0.737754 0.376236 0.515438 0.038 Uiso 1 1 calc R U . . .
H4C H 0.840725 0.303455 0.603913 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6491(2) 0.34319(17) 0.7261(2) 0.0206(5) Uani 1 1 d . . . . .
H5A H 0.679707 0.274857 0.740442 0.025 Uiso 1 1 calc R U . . .
H5B H 0.573553 0.344928 0.650239 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6015(2) 0.37974(17) 0.8398(2) 0.0198(5) Uani 1 1 d . . . . .
H6A H 0.566393 0.446853 0.823476 0.024 Uiso 1 1 calc R U . . .
H6B H 0.527506 0.337829 0.854103 0.024 Uiso 1 1 calc R U . . .
C7 C 0.8180(2) 0.44401(15) 0.9317(2) 0.0179(5) Uani 1 1 d . . . . .
H7A H 0.891385 0.446550 1.009228 0.022 Uiso 1 1 calc R U . . .
H7B H 0.781507 0.510637 0.913830 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8731(2) 0.40864(16) 0.8220(2) 0.0191(5) Uani 1 1 d . . . . .
H8A H 0.945215 0.453042 0.809052 0.023 Uiso 1 1 calc R U . . .
H8B H 0.912399 0.342888 0.840876 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6635(2) 0.40887(17) 1.0635(2) 0.0216(5) Uani 1 1 d . . . . .
H9A H 0.737561 0.405248 1.138956 0.032 Uiso 1 1 calc R U . . .
H9B H 0.590543 0.365495 1.073947 0.032 Uiso 1 1 calc R U . . .
H9C H 0.629961 0.475921 1.052043 0.032 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 S1 2.8280(6) 4_565 ?
Cd1 S2 2.7435(6) 4_565 ?
Cd1 S3 2.6454(6) 4_566 ?
Cd1 N1 2.3627(18) . ?
Cd1 N2 2.3253(19) . ?
Cd1 N3 2.2440(19) . ?
S1 C1 1.658(2) . ?
S2 C2 1.657(2) . ?
S3 C3 1.652(2) . ?
N1 C1 1.162(3) . ?
N2 C2 1.158(3) . ?
N3 C3 1.153(3) . ?
N4 H4 1.0000 . ?
N4 C4 1.491(3) . ?
N4 C5 1.500(3) . ?
N4 C8 1.502(3) . ?
N5 C6 1.457(3) . ?
N5 C7 1.461(3) . ?
N5 C9 1.462(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.510(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.508(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
S2 Cd1 S1 91.101(17) 4_565 4_565 ?
S3 Cd1 S1 80.646(18) 4_566 4_565 ?
S3 Cd1 S2 88.994(18) 4_566 4_565 ?
N1 Cd1 S1 95.67(5) . 4_565 ?
N1 Cd1 S2 173.01(5) . 4_565 ?
N1 Cd1 S3 90.39(5) . 4_566 ?
N2 Cd1 S1 173.24(5) . 4_565 ?
N2 Cd1 S2 91.59(5) . 4_565 ?
N2 Cd1 S3 93.20(5) . 4_566 ?
N2 Cd1 N1 81.49(6) . . ?
N3 Cd1 S1 90.80(5) . 4_565 ?
N3 Cd1 S2 90.20(5) . 4_565 ?
N3 Cd1 S3 171.39(5) . 4_566 ?
N3 Cd1 N1 91.44(6) . . ?
N3 Cd1 N2 95.39(7) . . ?
C1 S1 Cd1 101.09(7) . 4_566 ?
C2 S2 Cd1 97.69(7) . 4_566 ?
C3 S3 Cd1 94.97(7) . 4_565 ?
C1 N1 Cd1 141.39(16) . . ?
C2 N2 Cd1 149.45(16) . . ?
C3 N3 Cd1 159.31(17) . . ?
N1 C1 S1 179.7(2) . . ?
N2 C2 S2 177.9(2) . . ?
N3 C3 S3 179.0(2) . . ?
C4 N4 H4 107.6 . . ?
C4 N4 C5 111.62(18) . . ?
C4 N4 C8 112.41(18) . . ?
C5 N4 H4 107.6 . . ?
C5 N4 C8 109.77(17) . . ?
C8 N4 H4 107.6 . . ?
C6 N5 C7 108.98(17) . . ?
C6 N5 C9 110.31(18) . . ?
C7 N5 C9 110.89(17) . . ?
N4 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
N4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 H5A 109.6 . . ?
N4 C5 H5B 109.6 . . ?
N4 C5 C6 110.30(18) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N5 C6 C5 110.50(18) . . ?
N5 C6 H6A 109.6 . . ?
N5 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N5 C7 H7A 109.6 . . ?
N5 C7 H7B 109.6 . . ?
N5 C7 C8 110.35(18) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
N4 C8 C7 109.86(17) . . ?
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 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
N4 C5 C6 N5 -58.5(2) . . . . ?
N5 C7 C8 N4 59.5(2) . . . . ?
C4 N4 C5 C6 -179.56(18) . . . . ?
C4 N4 C8 C7 179.54(17) . . . . ?
C5 N4 C8 C7 -55.6(2) . . . . ?
C6 N5 C7 C8 -62.1(2) . . . . ?
C7 N5 C6 C5 61.4(2) . . . . ?
C8 N4 C5 C6 55.1(2) . . . . ?
C9 N5 C6 C5 -176.65(18) . . . . ?
C9 N5 C7 C8 176.32(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
