# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_wy_yicdn_auto
_database_code_depnum_ccdc_archive 'CCDC 2226381'
loop_
_audit_author_name
_audit_author_address
'Yaoguo Shen'
;Minjiang University
China
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 Cd N2 O7'
_chemical_formula_sum            'C10 H10 Cd N2 O7'
_chemical_formula_weight         382.60

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9513(6)
_cell_length_b                   8.1881(3)
_cell_length_c                   13.4580(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.729(7)
_cell_angle_gamma                90
_cell_volume                     1196.21(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5005
_cell_measurement_theta_min      1.9130
_cell_measurement_theta_max      26.9110

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.862
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Pro II AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9890
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         27.140
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2491
_reflns_number_gt                2022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+0.2697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2491
_refine_ls_number_parameters     193
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.68605(2) 0.10637(3) 0.26034(2) 0.02447(11) Uani 1 1 d D U . . .
O1 O 0.7514(2) -0.0557(3) 0.4396(2) 0.0379(7) Uani 1 1 d . . . . .
O2 O 0.9013(3) 0.0165(5) 0.5896(3) 0.0874(12) Uani 1 1 d . . . . .
O3 O 0.8549(2) 0.1613(3) 0.4448(2) 0.0430(7) Uani 1 1 d . U . . .
O4 O 0.6395(2) 0.6246(3) 0.2982(2) 0.0307(6) Uani 1 1 d . . . . .
O5 O 0.6963(2) 0.3889(3) 0.2589(2) 0.0309(6) Uani 1 1 d . . . . .
O6 O 0.5870(2) 0.1716(3) 0.0604(2) 0.0361(6) Uani 1 1 d D . . . .
H6A H 0.527(2) 0.226(4) 0.055(3) 0.054 Uiso 1 1 d D U . . .
H6B H 0.638(2) 0.241(4) 0.056(3) 0.054 Uiso 1 1 d D U . . .
O7 O 0.5328(2) -0.0925(3) 0.1838(2) 0.0324(6) Uani 1 1 d D . . . .
H7A H 0.557(3) -0.1931(15) 0.208(2) 0.049 Uiso 1 1 d D U . . .
H7B H 0.507(3) -0.106(3) 0.1113(7) 0.049 Uiso 1 1 d D U . . .
N1 N 0.8375(3) 0.0403(4) 0.4935(3) 0.0365(8) Uani 1 1 d . . . . .
N2 N 0.5513(2) 0.2219(3) 0.3246(2) 0.0229(7) Uani 1 1 d . . . . .
C1 C 0.5376(3) 0.3832(4) 0.3228(3) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.4473(3) 0.4596(4) 0.3505(3) 0.0208(7) Uani 1 1 d . . . . .
C3 C 0.4243(3) 0.6289(4) 0.3458(3) 0.0317(9) Uani 1 1 d . . . . .
H3 H 0.471113 0.699410 0.324456 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3341(3) 0.6907(5) 0.3723(3) 0.0363(9) Uani 1 1 d . . . . .
H4 H 0.320160 0.802729 0.368809 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2630(4) 0.5870(5) 0.4045(3) 0.0397(11) Uani 1 1 d . . . . .
H5 H 0.201687 0.630709 0.422019 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2816(3) 0.4244(5) 0.4108(3) 0.0351(10) Uani 1 1 d . . . . .
H6 H 0.233476 0.357008 0.432696 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3742(3) 0.3559(4) 0.3840(3) 0.0253(8) Uani 1 1 d . . . . .
C8 C 0.3952(3) 0.1869(5) 0.3885(3) 0.0321(9) Uani 1 1 d . . . . .
H8 H 0.350040 0.117337 0.412430 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4806(3) 0.1257(4) 0.3582(3) 0.0311(9) Uani 1 1 d . . . . .
H9 H 0.491939 0.013176 0.360329 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6287(3) 0.4731(4) 0.2908(3) 0.0217(8) 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
Cd1 O5 2.317(2) . ?
Cd1 N2 2.324(3) . ?
Cd1 O7 2.343(2) . ?
Cd1 O5 2.349(2) 2_645 ?
Cd1 O3 2.499(3) . ?
Cd1 O6 2.502(3) . ?
Cd1 O4 2.523(2) 2_645 ?
Cd1 O1 2.572(3) . ?
O1 N1 1.256(4) . ?
O2 N1 1.212(4) . ?
O3 N1 1.252(4) . ?
O4 C10 1.247(4) . ?
O5 C10 1.267(4) . ?
O6 H6A 0.820(18) . ?
O6 H6B 0.853(18) . ?
O7 H7A 0.888(9) . ?
O7 H7B 0.898(7) . ?
N2 C1 1.329(4) . ?
N2 C9 1.364(4) . ?
C1 C2 1.425(4) . ?
C1 C10 1.518(4) . ?
C2 C3 1.409(4) . ?
C2 C7 1.419(4) . ?
C3 C4 1.365(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.346(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.416(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(5) . ?
C8 C9 1.344(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?

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
O5 Cd1 N2 69.14(8) . . ?
O5 Cd1 O7 136.43(8) . . ?
N2 Cd1 O7 84.86(9) . . ?
O5 Cd1 O5 136.02(4) . 2_645 ?
N2 Cd1 O5 152.80(9) . 2_645 ?
O7 Cd1 O5 79.55(8) . 2_645 ?
O5 Cd1 O3 78.76(9) . . ?
N2 Cd1 O3 87.40(9) . . ?
O7 Cd1 O3 136.03(9) . . ?
O5 Cd1 O3 88.51(9) 2_645 . ?
O5 Cd1 O6 77.34(9) . . ?
N2 Cd1 O6 102.88(9) . . ?
O7 Cd1 O6 75.18(9) . . ?
O5 Cd1 O6 94.54(8) 2_645 . ?
O3 Cd1 O6 148.43(9) . . ?
O5 Cd1 O4 83.38(7) . 2_645 ?
N2 Cd1 O4 152.12(8) . 2_645 ?
O7 Cd1 O4 120.00(8) . 2_645 ?
O5 Cd1 O4 53.10(7) 2_645 2_645 ?
O3 Cd1 O4 82.55(8) . 2_645 ?
O6 Cd1 O4 74.49(8) . 2_645 ?
O5 Cd1 O1 121.78(8) . . ?
N2 Cd1 O1 81.19(9) . . ?
O7 Cd1 O1 85.90(9) . . ?
O5 Cd1 O1 75.61(8) 2_645 . ?
O3 Cd1 O1 50.13(8) . . ?
O6 Cd1 O1 160.07(8) . . ?
O4 Cd1 O1 110.95(8) 2_645 . ?
N1 O1 Cd1 94.1(2) . . ?
N1 O3 Cd1 97.8(2) . . ?
C10 O4 Cd1 89.3(2) . 2_655 ?
C10 O5 Cd1 119.8(2) . . ?
C10 O5 Cd1 96.98(19) . 2_655 ?
Cd1 O5 Cd1 142.54(10) . 2_655 ?
Cd1 O6 H6A 103(2) . . ?
Cd1 O6 H6B 101(2) . . ?
H6A O6 H6B 105(3) . . ?
Cd1 O7 H7A 114.1(18) . . ?
Cd1 O7 H7B 114.6(17) . . ?
H7A O7 H7B 101(3) . . ?
O2 N1 O3 121.2(4) . . ?
O2 N1 O1 120.9(4) . . ?
O3 N1 O1 118.0(3) . . ?
C1 N2 C9 119.4(3) . . ?
C1 N2 Cd1 119.8(2) . . ?
C9 N2 Cd1 120.7(2) . . ?
N2 C1 C2 122.2(3) . . ?
N2 C1 C10 112.9(3) . . ?
C2 C1 C10 124.9(3) . . ?
C3 C2 C7 117.9(3) . . ?
C3 C2 C1 125.1(3) . . ?
C7 C2 C1 117.0(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 C2 118.8(3) . . ?
C6 C7 C2 119.6(3) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 N2 122.7(3) . . ?
C8 C9 H9 118.7 . . ?
N2 C9 H9 118.7 . . ?
O4 C10 O5 120.6(3) . . ?
O4 C10 C1 121.5(3) . . ?
O5 C10 C1 117.9(3) . . ?

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
Cd1 O3 N1 O2 -179.9(3) . . . . ?
Cd1 O3 N1 O1 -0.1(3) . . . . ?
Cd1 O1 N1 O2 179.9(3) . . . . ?
Cd1 O1 N1 O3 0.1(3) . . . . ?
C9 N2 C1 C2 -2.8(5) . . . . ?
Cd1 N2 C1 C2 173.4(2) . . . . ?
C9 N2 C1 C10 176.1(3) . . . . ?
Cd1 N2 C1 C10 -7.6(4) . . . . ?
N2 C1 C2 C3 -177.1(3) . . . . ?
C10 C1 C2 C3 4.1(5) . . . . ?
N2 C1 C2 C7 2.1(5) . . . . ?
C10 C1 C2 C7 -176.8(3) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 C8 -179.3(4) . . . . ?
C5 C6 C7 C2 0.0(5) . . . . ?
C3 C2 C7 C8 179.6(3) . . . . ?
C1 C2 C7 C8 0.4(5) . . . . ?
C3 C2 C7 C6 0.3(5) . . . . ?
C1 C2 C7 C6 -179.0(3) . . . . ?
C6 C7 C8 C9 177.3(3) . . . . ?
C2 C7 C8 C9 -2.0(5) . . . . ?
C7 C8 C9 N2 1.3(6) . . . . ?
C1 N2 C9 C8 1.1(5) . . . . ?
Cd1 N2 C9 C8 -175.1(3) . . . . ?
Cd1 O4 C10 O5 -2.0(3) 2_655 . . . ?
Cd1 O4 C10 C1 176.2(3) 2_655 . . . ?
Cd1 O5 C10 O4 174.7(2) . . . . ?
Cd1 O5 C10 O4 2.1(3) 2_655 . . . ?
Cd1 O5 C10 C1 -3.5(4) . . . . ?
Cd1 O5 C10 C1 -176.1(2) 2_655 . . . ?
N2 C1 C10 O4 -170.9(3) . . . . ?
C2 C1 C10 O4 8.0(5) . . . . ?
N2 C1 C10 O5 7.3(4) . . . . ?
C2 C1 C10 O5 -173.8(3) . . . . ?

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
_geom_hbond_publ_flag
O7 H7A O4 0.888(9) 1.918(13) 2.778(3) 163(3) 1_545 yes
O6 H6A O3 0.820(18) 2.17(2) 2.894(4) 147(3) 4_565 yes
C3 H3 O4 0.93 2.27 2.900(4) 124.7 . yes

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.121

