# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2382000'
loop_
_audit_author_name
_audit_author_address
'Ding yin kang'
;Shang xi University
China
;
_audit_update_record             
;
2024-12-11 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;
_audit_creation_date             2024-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 Cd N8 O4, 1[C3H7NO]'
_chemical_formula_sum            'C6 H6 Cd N8 O4'
_chemical_formula_weight         366.59
_chemical_absolute_configuration rm
_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'
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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   12.7618(2)
_cell_length_b                   12.7618(2)
_cell_length_c                   7.6340(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1076.73(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    13941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.8420
_cell_measurement_theta_min      2.0460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             534
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17797
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.968
_diffrn_reflns_theta_min         4.553
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.66 119.16   0.50   10.00    --   28.00  59.94 -20.34  223
  2  ω      7.66 119.16   0.50   10.00    --   28.00  59.94  69.66  223
  3  ω      7.66 119.16   0.50   10.00    --   28.00  59.94 159.66  223
  4  ω      7.66 119.16   0.50   10.00    --   28.00  59.94-110.34  223
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                3542
_reflns_number_total             3670
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 
;
 Flack x determined using 1522 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.125
_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)+(0.0624P)²+0.1325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N004(H004)
2.b X=CH2 refined with riding coordinates:
 N008(H00A,H00B)
;
_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
Cd00 Cd 0.53239(2) 1.000000 0.333333 0.02026(7) Uani 1 2 d S T P . .
O002 O -0.0111(2) 0.6045(2) 0.3819(3) 0.0316(5) Uani 1 1 d . . . . .
O003 O 0.3315(2) 0.8661(3) 0.0953(3) 0.0390(6) Uani 1 1 d . . . . .
N004 N 0.1582(2) 0.7404(3) 0.2361(3) 0.0313(6) Uani 1 1 d . . . . .
H004 H 0.119136 0.721210 0.138604 0.038 Uiso 1 1 calc R U . . .
N005 N 0.1548(2) 0.7186(3) 0.5411(3) 0.0268(4) Uani 1 1 d . . . . .
C006 C 0.0973(2) 0.6864(3) 0.3863(4) 0.0258(5) Uani 1 1 d . . . . .
N007 N 0.3366(2) 0.8574(3) 0.3921(3) 0.0266(4) Uani 1 1 d . . . . .
N008 N 0.3292(3) 0.8444(3) 0.6911(4) 0.0403(8) Uani 1 1 d . . . . .
H00A H 0.404433 0.899103 0.693842 0.048 Uiso 1 1 calc R U . . .
H00B H 0.290689 0.813837 0.787133 0.048 Uiso 1 1 calc R U . . .
C009 C 0.2725(3) 0.8070(3) 0.5386(3) 0.0252(4) Uani 1 1 d . . . . .
C00A C 0.2793(3) 0.8243(3) 0.2345(3) 0.0275(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd00 O002 2.393(2) 3_564 ?
Cd00 O002 2.393(2) 4_566 ?
Cd00 N005 2.403(3) 4_566 ?
Cd00 N005 2.403(3) 3_564 ?
Cd00 N007 2.283(2) 5_675 ?
Cd00 N007 2.283(2) . ?
O002 C006 1.250(4) . ?
O003 C00A 1.226(4) . ?
N004 H004 0.8600 . ?
N004 C006 1.363(4) . ?
N004 C00A 1.371(4) . ?
N005 C006 1.342(4) . ?
N005 C009 1.355(4) . ?
N007 C009 1.344(4) . ?
N007 C00A 1.361(4) . ?
N008 H00A 0.8600 . ?
N008 H00B 0.8600 . ?
N008 C009 1.327(4) . ?

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
O002 Cd00 O002 131.02(14) 3_564 4_566 ?
O002 Cd00 N005 94.94(9) 3_564 4_566 ?
O002 Cd00 N005 55.57(8) 4_566 4_566 ?
O002 Cd00 N005 55.57(8) 3_564 3_564 ?
O002 Cd00 N005 94.94(9) 4_566 3_564 ?
N005 Cd00 N005 109.37(15) 3_564 4_566 ?
N007 Cd00 O002 120.19(9) 5_675 4_566 ?
N007 Cd00 O002 94.26(9) 5_675 3_564 ?
N007 Cd00 O002 94.26(9) . 4_566 ?
N007 Cd00 O002 120.19(9) . 3_564 ?
N007 Cd00 N005 89.38(11) 5_675 4_566 ?
N007 Cd00 N005 144.63(9) 5_675 3_564 ?
N007 Cd00 N005 89.38(10) . 3_564 ?
N007 Cd00 N005 144.63(9) . 4_566 ?
N007 Cd00 N007 91.78(16) 5_675 . ?
C006 O002 Cd00 92.47(18) . 2_665 ?
C006 N004 H004 118.8 . . ?
C006 N004 C00A 122.5(2) . . ?
C00A N004 H004 118.8 . . ?
C006 N005 Cd00 89.72(17) . 2_665 ?
C006 N005 C009 116.8(2) . . ?
C009 N005 Cd00 148.2(2) . 2_665 ?
O002 C006 Cd00 60.48(15) . 2_665 ?
O002 C006 N004 120.8(3) . . ?
O002 C006 N005 119.1(3) . . ?
N004 C006 Cd00 163.1(3) . 2_665 ?
N005 C006 Cd00 61.03(15) . 2_665 ?
N005 C006 N004 120.0(2) . . ?
C009 N007 Cd00 135.0(2) . . ?
C009 N007 C00A 118.9(2) . . ?
C00A N007 Cd00 106.11(18) . . ?
H00A N008 H00B 120.0 . . ?
C009 N008 H00A 120.0 . . ?
C009 N008 H00B 120.0 . . ?
N007 C009 N005 124.5(3) . . ?
N008 C009 N005 117.7(3) . . ?
N008 C009 N007 117.8(3) . . ?
O003 C00A N004 120.2(3) . . ?
O003 C00A N007 122.7(3) . . ?
N007 C00A N004 117.1(2) . . ?

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
Cd00 O002 C006 N004 160.5(3) 2_665 . . . ?
Cd00 O002 C006 N005 -17.7(3) 2_665 . . . ?
Cd00 N005 C006 O002 17.6(3) 2_665 . . . ?
Cd00 N005 C006 N004 -160.6(3) 2_665 . . . ?
Cd00 N005 C009 N007 138.7(4) 2_665 . . . ?
Cd00 N005 C009 N008 -39.7(6) 2_665 . . . ?
Cd00 N007 C009 N005 -177.8(3) . . . . ?
Cd00 N007 C009 N008 0.7(5) . . . . ?
Cd00 N007 C00A O003 1.6(4) . . . . ?
Cd00 N007 C00A N004 -178.5(3) . . . . ?
C006 N004 C00A O003 176.4(4) . . . . ?
C006 N004 C00A N007 -3.5(5) . . . . ?
C006 N005 C009 N007 -4.9(5) . . . . ?
C006 N005 C009 N008 176.7(3) . . . . ?
C009 N005 C006 Cd00 161.8(3) . . . 2_665 ?
C009 N005 C006 O002 179.4(3) . . . . ?
C009 N005 C006 N004 1.2(5) . . . . ?
C009 N007 C00A O003 -179.9(4) . . . . ?
C009 N007 C00A N004 0.0(5) . . . . ?
C00A N004 C006 Cd00 -85.7(8) . . . 2_665 ?
C00A N004 C006 O002 -175.2(3) . . . . ?
C00A N004 C006 N005 3.0(5) . . . . ?
C00A N007 C009 N005 4.3(5) . . . . ?
C00A N007 C009 N008 -177.3(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 236 electrons were 
found in a volume of 330Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C3H7NO] per Asymmetric Unit 
which account for 240 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.702 329.6 235.5 '6 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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
;
