# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sust-p1
_audit_block_doi                 10.5517/ccdc.csd.cc2kn5jy
_database_code_depnum_ccdc_archive 'CCDC 2372880'
loop_
_audit_author_name
_audit_author_address
'wang wangzheng'
;SUST
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 Cd N2 O4'
_chemical_formula_weight         356.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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                   10.2408(19)
_cell_length_b                   10.1860(19)
_cell_length_c                   12.705(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.677(19)
_cell_angle_gamma                90
_cell_volume                     1269.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    1286
_cell_measurement_theta_min      6.1160
_cell_measurement_theta_max      72.0100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    13.909
_shelx_estimated_absorpt_T_min   0.020
_shelx_estimated_absorpt_T_max   0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0123
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  angilent
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4002
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.664
_diffrn_reflns_theta_max         66.575
_diffrn_reflns_theta_full        66.575
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2215
_reflns_number_gt                1768
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0140P)²+45.9921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2215
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0974
_refine_ls_wR_factor_ref         0.2246
_refine_ls_wR_factor_gt          0.2167
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_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 0.40540(6) 0.87593(7) 0.56790(5) 0.04420(16) Uani 1 1 d . . . . .
O1 O 0.4287(6) 0.9537(8) 0.3745(6) 0.059(2) Uani 1 1 d . . . . .
O2 O 0.3043(7) 0.7978(8) 0.4013(6) 0.065(2) Uani 1 1 d . . . . .
O3 O 0.4332(7) 0.8582(7) 0.7530(6) 0.061(2) Uani 1 1 d . . . . .
O4 O 0.2915(7) 0.7130(8) 0.6584(6) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.0839(7) 0.7689(8) 0.0794(6) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.2594(7) 0.5379(9) 0.9497(6) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.1097(10) 0.8476(12) 0.0116(7) 0.061(3) Uani 1 1 d . . . . .
H1 H 0.0545 0.8408 -0.0604 0.073 Uiso 1 1 calc R U . . .
C2 C 0.2088(10) 0.9419(12) 0.0307(8) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.2203 0.9953 -0.0254 0.073 Uiso 1 1 calc R U . . .
C3 C 0.2904(10) 0.9537(12) 0.1369(9) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.3594 1.0162 0.1555 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2661(9) 0.8662(10) 0.2189(8) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.1635(10) 0.7817(11) 0.1838(8) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.1450 0.7265 0.2361 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3438(9) 0.8799(11) 0.3411(8) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.3535(9) 0.5749(11) 1.0418(8) 0.056(3) Uani 1 1 d . . . . .
H7 H 0.3496 0.5363 1.1072 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4514(9) 0.6617(10) 1.0477(8) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.5162 0.6800 1.1140 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4539(10) 0.7248(11) 0.9506(8) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.5200 0.7876 0.9515 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3587(8) 0.6935(10) 0.8548(8) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.2623(9) 0.6008(10) 0.8563(8) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.1965 0.5804 0.7910 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3570(9) 0.7596(11) 0.7466(8) 0.054(3) 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 O2 2.220(7) . ?
Cd1 O3 2.293(7) . ?
Cd1 N1 2.321(7) 4_676 ?
Cd1 N2 2.324(8) 2_556 ?
Cd1 O1 2.392(7) 3_676 ?
Cd1 O4 2.492(8) . ?
Cd1 C12 2.730(11) . ?
O1 C6 1.135(12) . ?
O1 Cd1 2.392(7) 3_676 ?
O2 C6 1.276(13) . ?
O3 C12 1.260(13) . ?
O4 C12 1.225(12) . ?
N1 C1 1.259(14) . ?
N1 C5 1.349(12) . ?
N1 Cd1 2.321(7) 4_575 ?
N2 C7 1.339(12) . ?
N2 C11 1.356(13) . ?
N2 Cd1 2.324(8) 2_546 ?
C1 C2 1.367(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.445(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.333(14) . ?
C4 C6 1.534(13) . ?
C5 H5 0.9300 . ?
C7 C8 1.323(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.361(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(13) . ?
C10 C12 1.527(14) . ?
C11 H11 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
O2 Cd1 O3 146.7(3) . . ?
O2 Cd1 N1 88.6(3) . 4_676 ?
O3 Cd1 N1 91.3(3) . 4_676 ?
O2 Cd1 N2 92.0(3) . 2_556 ?
O3 Cd1 N2 91.6(3) . 2_556 ?
N1 Cd1 N2 173.8(3) 4_676 2_556 ?
O2 Cd1 O1 130.4(3) . 3_676 ?
O3 Cd1 O1 82.8(2) . 3_676 ?
N1 Cd1 O1 88.0(3) 4_676 3_676 ?
N2 Cd1 O1 86.9(3) 2_556 3_676 ?
O2 Cd1 O4 92.8(3) . . ?
O3 Cd1 O4 53.9(2) . . ?
N1 Cd1 O4 90.7(3) 4_676 . ?
N2 Cd1 O4 95.4(3) 2_556 . ?
O1 Cd1 O4 136.7(2) 3_676 . ?
O2 Cd1 C12 119.4(3) . . ?
O3 Cd1 C12 27.3(3) . . ?
N1 Cd1 C12 90.0(3) 4_676 . ?
N2 Cd1 C12 95.0(3) 2_556 . ?
O1 Cd1 C12 110.1(3) 3_676 . ?
O4 Cd1 C12 26.6(3) . . ?
C6 O1 Cd1 174.4(7) . 3_676 ?
C6 O2 Cd1 101.3(6) . . ?
C12 O3 Cd1 96.0(6) . . ?
C12 O4 Cd1 87.6(7) . . ?
C1 N1 C5 115.1(8) . . ?
C1 N1 Cd1 132.7(6) . 4_575 ?
C5 N1 Cd1 111.5(6) . 4_575 ?
C7 N2 C11 116.1(8) . . ?
C7 N2 Cd1 127.2(7) . 2_546 ?
C11 N2 Cd1 116.7(6) . 2_546 ?
N1 C1 C2 128.1(9) . . ?
N1 C1 H1 115.9 . . ?
C2 C1 H1 115.9 . . ?
C1 C2 C3 116.5(10) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
C2 C3 C4 118.2(10) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 116.1(9) . . ?
C5 C4 C6 121.8(10) . . ?
C3 C4 C6 121.8(8) . . ?
C4 C5 N1 125.9(10) . . ?
C4 C5 H5 117.0 . . ?
N1 C5 H5 117.0 . . ?
O1 C6 O2 123.4(9) . . ?
O1 C6 C4 123.9(10) . . ?
O2 C6 C4 112.7(8) . . ?
C8 C7 N2 125.5(10) . . ?
C8 C7 H7 117.3 . . ?
N2 C7 H7 117.3 . . ?
C7 C8 C9 117.6(9) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
C10 C9 C8 119.5(10) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 118.9(10) . . ?
C9 C10 C12 121.5(9) . . ?
C11 C10 C12 119.7(8) . . ?
N2 C11 C10 122.3(8) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
O4 C12 O3 122.3(10) . . ?
O4 C12 C10 121.0(10) . . ?
O3 C12 C10 116.6(8) . . ?
O4 C12 Cd1 65.8(6) . . ?
O3 C12 Cd1 56.7(5) . . ?
C10 C12 Cd1 169.4(6) . . ?

_refine_diff_density_max         2.234
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.228


####################################################################### 
# 
# 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_SUST-P2
_audit_block_doi                 10.5517/ccdc.csd.cc2kn5kz
_database_code_depnum_ccdc_archive 'CCDC 2372881'
loop_
_audit_author_name
_audit_author_address
'wang wangzheng'
;SUST
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 Cd N2 O5, C3 H7 N O'
_chemical_formula_sum            'C17 H21 Cd N3 O6'
_chemical_formula_weight         475.77
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.9934(5)
_cell_length_b                   11.9880(4)
_cell_length_c                   9.4740(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1930.01(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1419
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      71.9590
_cell_measurement_theta_min      4.4920
_shelx_estimated_absorpt_T_max   0.424
_shelx_estimated_absorpt_T_min   0.298
_exptl_absorpt_coefficient_mu    9.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3667
_diffrn_reflns_point_group_measured_fraction_full 0.683
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         4.514
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -12.00   1.00   10.00    --  -40.20 -57.00  60.00  100
  2  ω     36.00 113.00   1.00   15.00    --  103.61-125.00  60.00   77
  3  ω    138.00 169.00   1.00   15.00    --  103.61  77.00-120.00   31
  4  ω     49.00 176.00   1.00   15.00    --  103.61   0.00   0.00  127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0847309000
_diffrn_orient_matrix_UB_12      -0.0458398000
_diffrn_orient_matrix_UB_13      -0.0002147000
_diffrn_orient_matrix_UB_21      -0.0312377000
_diffrn_orient_matrix_UB_22      0.1143590000
_diffrn_orient_matrix_UB_23      -0.0484882000
_diffrn_orient_matrix_UB_31      0.0095554000
_diffrn_orient_matrix_UB_32      -0.0360588000
_diffrn_orient_matrix_UB_33      -0.1551055000
_diffrn_oxdiff_digest_frames     
;
010d0e3cf94bac7529b8195c2bfcfadc37003511b2a
;
_diffrn_oxdiff_digest_hkl        
;
016319f591a93189c2f97276eb20553daf7161
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.295
_reflns_Friedel_fraction_full    0.333
_reflns_Friedel_fraction_max     0.333
_reflns_number_gt                2036
_reflns_number_total             2337
_reflns_odcompleteness_completeness 98.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 403 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(16)
_refine_ls_extinction_coef       0.00046(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2337
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      0.992
_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)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O5-C13A
 1.4 with sigma of 0.02
 O5-C13
 1.4 with sigma of 0.02
 C13-C14
 1.5 with sigma of 0.02
 C13A-C14A
 1.5 with sigma of 0.02
 O5-H5A
 0.85 with sigma of 0.01
 O5-H5B
 0.85 with sigma of 0.01
 C13-H5A
 1.893775 with sigma of 0.02
 Cd1-H5A
 2.912621 with sigma of 0.02
 C13A-H5B
 1.882114 with sigma of 0.02
 Cd1-H5B
 2.838413 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C11 \\sim C7 \\sim C3 \\sim C12 \\sim C2 \\sim C8 \\sim C10 \\sim C4
\\sim C6 \\sim C9 \\sim C5 \\sim C14 \\sim C13 \\sim C14A \\sim C13A \\sim C17
\\sim C16 \\sim C15: within 3.8A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
4. Others
 Fixed Sof: H5A(0.5) H5B(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C13A(0.5)
 H13C(0.5) H13D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13A(H13C,H13D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C7(H7), C3(H3), C2(H2), C8(H8), C9(H9), C5(H5), C15(H15)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.14031(3) -0.19590(4) -0.18942(11) 0.02743(19) Uani 1 1 d D . . . .
O2 O -0.0043(3) -0.1704(5) -0.1816(10) 0.0392(13) Uani 1 1 d . . . . .
O4 O -0.2437(4) -0.3244(5) -0.3606(8) 0.0479(18) Uani 1 1 d . . . . .
O1 O -0.0698(4) -0.0605(6) -0.0367(8) 0.0483(17) Uani 1 1 d . . . . .
O3 O -0.1170(5) -0.3511(6) -0.3151(8) 0.0475(18) Uani 1 1 d . . . . .
O5 O -0.1434(6) -0.3199(6) 0.0001(9) 0.063(3) Uani 1 1 d D . . . .
H5A H -0.145(16) -0.3908(12) -0.009(4) 0.094 Uiso 0.5 1 d DR . P A 1
H5B H -0.122(16) -0.384(9) -0.013(12) 0.094 Uiso 0.5 1 d DR . P B 2
N1 N 0.1398(4) 0.0802(6) 0.1068(8) 0.0307(16) Uani 1 1 d . . . . .
N2 N -0.2446(4) -0.6111(5) -0.6125(8) 0.0305(16) Uani 1 1 d . . . . .
C1 C 0.2022(5) 0.0703(8) 0.0235(10) 0.0399(15) Uani 1 1 d . U . . .
H1 H 0.2485 0.1061 0.0501 0.048 Uiso 1 1 calc R . . . .
C11 C -0.2455(5) -0.5228(7) -0.5262(9) 0.0324(13) Uani 1 1 d . U . . .
H11 H -0.2938 -0.4942 -0.4977 0.039 Uiso 1 1 calc R . . . .
C7 C -0.1750(5) -0.6522(7) -0.6537(9) 0.0365(14) Uani 1 1 d . U . . .
H7 H -0.1740 -0.7133 -0.7141 0.044 Uiso 1 1 calc R . . . .
C3 C 0.1344(5) -0.0448(8) -0.1399(10) 0.0382(14) Uani 1 1 d . U . . .
H3 H 0.1331 -0.0865 -0.2226 0.046 Uiso 1 1 calc R . . . .
C12 C -0.1803(6) -0.3746(8) -0.3773(10) 0.0352(14) Uani 1 1 d . U . . .
C2 C 0.2022(6) 0.0108(8) -0.0984(11) 0.0410(14) Uani 1 1 d . U . . .
H2 H 0.2474 0.0073 -0.1538 0.049 Uiso 1 1 calc R . . . .
C8 C -0.1043(6) -0.6063(7) -0.6090(10) 0.0387(14) Uani 1 1 d . U . . .
H8 H -0.0567 -0.6359 -0.6399 0.046 Uiso 1 1 calc R . . . .
C10 C -0.1776(5) -0.4724(7) -0.4776(9) 0.0327(13) Uani 1 1 d . U . . .
C4 C 0.0688(5) -0.0360(7) -0.0537(10) 0.0345(13) Uani 1 1 d . U . . .
C6 C -0.0073(5) -0.0924(7) -0.0922(10) 0.0362(15) Uani 1 1 d . U . . .
C9 C -0.1053(5) -0.5166(8) -0.5184(10) 0.0368(13) Uani 1 1 d . U . . .
H9 H -0.0585 -0.4860 -0.4851 0.044 Uiso 1 1 calc R . . . .
C5 C 0.0741(5) 0.0286(8) 0.0684(10) 0.0348(14) Uani 1 1 d . U . . .
H5 H 0.0298 0.0359 0.1253 0.042 Uiso 1 1 calc R . . . .
C14 C -0.237(3) -0.299(4) 0.201(6) 0.141(4) Uani 0.5 1 d D U P C 1
H14A H -0.2739 -0.2977 0.1241 0.211 Uiso 0.5 1 calc GR . P C 1
H14B H -0.2468 -0.2369 0.2623 0.211 Uiso 0.5 1 calc GR . P C 1
H14C H -0.2440 -0.3674 0.2535 0.211 Uiso 0.5 1 calc GR . P C 1
C13 C -0.155(3) -0.293(5) 0.145(3) 0.139(3) Uani 0.5 1 d D U P C 1
H13A H -0.1353 -0.2184 0.1608 0.166 Uiso 0.5 1 calc R . P C 1
H13B H -0.1224 -0.3435 0.2007 0.166 Uiso 0.5 1 calc R . P C 1
C14A C -0.127(3) -0.270(4) 0.240(5) 0.141(4) Uani 0.5 1 d D U P C 2
H14D H -0.1101 -0.1989 0.2058 0.211 Uiso 0.5 1 calc GR . P C 2
H14E H -0.0818 -0.3172 0.2546 0.211 Uiso 0.5 1 calc GR . P C 2
H14F H -0.1544 -0.2609 0.3279 0.211 Uiso 0.5 1 calc GR . P C 2
C13A C -0.180(3) -0.323(4) 0.135(3) 0.139(3) Uani 0.5 1 d D U P C 2
H13C H -0.1906 -0.3994 0.1623 0.166 Uiso 0.5 1 calc R . P C 2
H13D H -0.2296 -0.2828 0.1324 0.166 Uiso 0.5 1 calc R . P C 2
O6 O -0.0952(5) -0.5310(7) -0.0222(11) 0.073(3) Uani 1 1 d . . . . .
N3 N -0.0729(8) -0.6941(8) -0.1184(13) 0.076(3) Uani 1 1 d . . . . .
C17 C -0.0652(11) -0.7529(15) 0.0095(17) 0.091(4) Uani 1 1 d . U . . .
H17A H -0.0104 -0.7625 0.0310 0.136 Uiso 1 1 calc GR . . . .
H17B H -0.0898 -0.8246 0.0007 0.136 Uiso 1 1 calc GR . . . .
H17C H -0.0901 -0.7117 0.0840 0.136 Uiso 1 1 calc GR . . . .
C16 C -0.0743(14) -0.7624(16) -0.249(2) 0.110(4) Uani 1 1 d . U . . .
H16A H -0.1279 -0.7767 -0.2758 0.165 Uiso 1 1 calc GR . . . .
H16B H -0.0479 -0.8319 -0.2324 0.165 Uiso 1 1 calc GR . . . .
H16C H -0.0482 -0.7229 -0.3237 0.165 Uiso 1 1 calc GR . . . .
C15 C -0.0869(9) -0.5883(12) -0.1248(17) 0.079(3) Uani 1 1 d . U . . .
H15 H -0.0907 -0.5550 -0.2132 0.095 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.332(5) . ?
Cd1 O1 2.483(7) . ?
Cd1 O3 2.244(7) . ?
Cd1 O5 2.332(8) . ?
Cd1 N1 2.377(7) 2_554 ?
Cd1 N2 2.322(7) 3_455 ?
Cd1 C6 2.737(9) . ?
O2 C6 1.263(11) . ?
O4 C12 1.244(12) . ?
O1 C6 1.245(11) . ?
O3 C12 1.259(13) . ?
O5 C13 1.42(2) . ?
O5 C13A 1.42(2) . ?
N1 Cd1 2.377(7) 2 ?
N1 C1 1.326(11) . ?
N1 C5 1.328(11) . ?
N2 Cd1 2.322(7) 3_444 ?
N2 C11 1.337(10) . ?
N2 C7 1.339(11) . ?
C1 C2 1.358(13) . ?
C11 C10 1.382(12) . ?
C7 C8 1.388(13) . ?
C3 C2 1.388(12) . ?
C3 C4 1.386(12) . ?
C12 C10 1.509(12) . ?
C8 C9 1.376(12) . ?
C10 C9 1.393(13) . ?
C4 C6 1.505(12) . ?
C4 C5 1.396(13) . ?
C14 C13 1.50(2) . ?
C14A C13A 1.48(2) . ?
O6 C15 1.199(18) . ?
N3 C17 1.408(19) . ?
N3 C16 1.49(2) . ?
N3 C15 1.291(15) . ?

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
O2 Cd1 O1 54.4(2) . . ?
O2 Cd1 N1 86.9(3) . 2_554 ?
O2 Cd1 C6 27.4(2) . . ?
O1 Cd1 C6 27.0(2) . . ?
O3 Cd1 O2 87.2(3) . . ?
O3 Cd1 O1 140.0(3) . . ?
O3 Cd1 O5 83.3(3) . . ?
O3 Cd1 N1 93.0(3) . 2_554 ?
O3 Cd1 N2 132.7(3) . 3_455 ?
O3 Cd1 C6 114.1(3) . . ?
O5 Cd1 O2 94.7(3) . . ?
O5 Cd1 O1 88.8(3) . . ?
O5 Cd1 N1 175.9(3) . 2_554 ?
O5 Cd1 C6 92.8(3) . . ?
N1 Cd1 O1 95.2(3) 2_554 . ?
N1 Cd1 C6 90.4(3) 2_554 . ?
N2 Cd1 O2 140.1(2) 3_455 . ?
N2 Cd1 O1 86.4(2) 3_455 . ?
N2 Cd1 O5 91.0(3) 3_455 . ?
N2 Cd1 N1 90.1(2) 3_455 2_554 ?
N2 Cd1 C6 113.0(3) 3_455 . ?
C6 O2 Cd1 94.5(5) . . ?
C6 O1 Cd1 87.9(5) . . ?
C12 O3 Cd1 106.5(6) . . ?
C13 O5 Cd1 127(2) . . ?
C13A O5 Cd1 136(2) . . ?
C1 N1 Cd1 122.2(6) . 2 ?
C5 N1 Cd1 119.8(6) . 2 ?
C5 N1 C1 117.9(8) . . ?
C11 N2 Cd1 121.9(6) . 3_444 ?
C11 N2 C7 118.7(7) . . ?
C7 N2 Cd1 119.4(5) . 3_444 ?
N1 C1 C2 123.6(9) . . ?
N2 C11 C10 122.7(8) . . ?
N2 C7 C8 121.9(8) . . ?
C4 C3 C2 117.7(9) . . ?
O4 C12 O3 124.9(9) . . ?
O4 C12 C10 118.9(9) . . ?
O3 C12 C10 116.2(8) . . ?
C1 C2 C3 119.5(9) . . ?
C9 C8 C7 119.3(9) . . ?
C11 C10 C12 121.6(8) . . ?
C11 C10 C9 118.5(8) . . ?
C9 C10 C12 119.8(8) . . ?
C3 C4 C6 121.0(8) . . ?
C3 C4 C5 118.6(8) . . ?
C5 C4 C6 120.4(8) . . ?
O2 C6 Cd1 58.2(4) . . ?
O2 C6 C4 117.4(8) . . ?
O1 C6 Cd1 65.0(5) . . ?
O1 C6 O2 123.1(8) . . ?
O1 C6 C4 119.5(8) . . ?
C4 C6 Cd1 174.3(6) . . ?
C8 C9 C10 118.8(9) . . ?
N1 C5 C4 122.7(9) . . ?
O5 C13 C14 117(4) . . ?
O5 C13A C14A 109(3) . . ?
C17 N3 C16 116.3(11) . . ?
C15 N3 C17 123.3(15) . . ?
C15 N3 C16 120.0(14) . . ?
O6 C15 N3 123.1(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_SUST-P3
_audit_block_doi                 10.5517/ccdc.csd.cc2kn5l0
_database_code_depnum_ccdc_archive 'CCDC 2372882'
loop_
_audit_author_name
_audit_author_address
'wang wangzheng'
;SUST
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 Cd N2 O4'
_chemical_formula_sum            'C12 H8 Cd N2 O4'
_chemical_formula_weight         356.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4315(11)
_cell_length_b                   7.7773(5)
_cell_length_c                   12.7689(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.875(8)
_cell_angle_gamma                90
_cell_volume                     1193.17(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1432
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      71.6240
_cell_measurement_theta_min      4.4280
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.249
_exptl_absorpt_coefficient_mu    14.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3263
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.005
_diffrn_reflns_theta_max         66.005
_diffrn_reflns_theta_min         4.428
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -25.00   1.00    3.00    --  -39.45 -38.00 150.00   89
  2  ω   -104.00 -15.00   1.00    3.00    --  -39.45 -57.00-120.00   89
  3  ω     38.00 129.00   1.00    6.00    --  103.61 -45.00 -30.00   91
  4  ω    146.00 177.00   1.00    6.00    --  103.61 125.00 -30.00   31
  5  ω    110.00 144.00   1.00    6.00    --  103.61 125.00 -30.00   34
  6  ω     75.00 171.00   1.00    6.00    --  103.61  30.00 150.00   96
  7  ω     30.00 121.00   1.00    6.00    --  103.61 -77.00-120.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0123174000
_diffrn_orient_matrix_UB_12      -0.0535868000
_diffrn_orient_matrix_UB_13      -0.1186599000
_diffrn_orient_matrix_UB_21      -0.1269444000
_diffrn_orient_matrix_UB_22      -0.0123073000
_diffrn_orient_matrix_UB_23      -0.0174392000
_diffrn_orient_matrix_UB_31      -0.0117678000
_diffrn_orient_matrix_UB_32      0.1905083000
_diffrn_orient_matrix_UB_33      -0.0344911000
_diffrn_oxdiff_digest_frames     
;
015b77a66174d3686fbfa2d0418263b33e0054599b7
;
_diffrn_oxdiff_digest_hkl        
;
012073547c41a13abc4cd1f94c508afdbb4444
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1797
_reflns_number_total             2057
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.096
_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)+(0.0822P)²+0.6763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11)
;
_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 0.83928(3) 0.37518(5) 0.61398(3) 0.0317(2) Uani 1 1 d . . . . .
O1 O 0.8943(4) 0.6511(6) 0.6136(4) 0.0430(11) Uani 1 1 d . . . . .
O2 O 0.8116(5) 0.5572(6) 0.4508(4) 0.0537(13) Uani 1 1 d . . . . .
O3 O 0.4785(4) 0.2423(8) 0.2522(4) 0.0549(14) Uani 1 1 d . . . . .
O4 O 0.3345(4) 0.1383(7) 0.3001(4) 0.0487(12) Uani 1 1 d . . . . .
N1 N 0.8622(4) 1.1562(6) 0.4994(4) 0.0310(11) Uani 1 1 d . . . . .
N2 N 0.6508(4) 0.3235(7) 0.5721(4) 0.0359(11) Uani 1 1 d . . . . .
C1 C 0.8504(6) 1.1813(9) 0.3922(5) 0.0376(14) Uani 1 1 d . . . . .
H1 H 0.8482 1.2931 0.3659 0.045 Uiso 1 1 calc R . . . .
C2 C 0.8416(6) 1.0446(8) 0.3204(5) 0.0398(15) Uani 1 1 d . . . . .
H2 H 0.8345 1.0648 0.2471 0.048 Uiso 1 1 calc R . . . .
C3 C 0.8434(6) 0.8789(7) 0.3589(5) 0.0340(14) Uani 1 1 d . . . . .
H3 H 0.8359 0.7859 0.3117 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8567(5) 0.8523(7) 0.4691(5) 0.0304(12) Uani 1 1 d . . . . .
C5 C 0.8669(5) 0.9956(8) 0.5363(5) 0.0325(13) Uani 1 1 d . . . . .
H5 H 0.8774 0.9784 0.6103 0.039 Uiso 1 1 calc R . . . .
C6 C 0.8547(5) 0.6741(8) 0.5141(5) 0.0327(13) Uani 1 1 d . . . . .
C7 C 0.6002(6) 0.2805(8) 0.6510(5) 0.0383(14) Uani 1 1 d . . . . .
H7 H 0.6400 0.2894 0.7231 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4927(6) 0.2246(10) 0.6273(5) 0.0449(17) Uani 1 1 d . . . . .
H8 H 0.4586 0.2034 0.6828 0.054 Uiso 1 1 calc R . . . .
C9 C 0.4345(5) 0.1995(9) 0.5206(5) 0.0394(14) Uani 1 1 d . . . . .
H9 H 0.3624 0.1561 0.5037 0.047 Uiso 1 1 calc R . . . .
C10 C 0.4857(5) 0.2403(8) 0.4391(5) 0.0360(13) Uani 1 1 d . . . . .
C11 C 0.5932(6) 0.3021(9) 0.4691(5) 0.0379(14) Uani 1 1 d . . . . .
H11 H 0.6276 0.3305 0.4148 0.045 Uiso 1 1 calc R . . . .
C12 C 0.4289(5) 0.2076(8) 0.3223(5) 0.0364(14) 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 O1 2.252(4) . ?
Cd1 O2 2.469(5) . ?
Cd1 O3 2.318(5) 4_666 ?
Cd1 O4 2.394(5) 4_666 ?
Cd1 N1 2.310(5) 1_545 ?
Cd1 N2 2.301(5) . ?
Cd1 C6 2.682(6) . ?
Cd1 C12 2.685(6) 4_666 ?
O1 C6 1.252(8) . ?
O2 C6 1.243(8) . ?
O3 Cd1 2.318(5) 4_565 ?
O3 C12 1.240(8) . ?
O4 Cd1 2.394(5) 4_565 ?
O4 C12 1.256(8) . ?
N1 Cd1 2.310(5) 1_565 ?
N1 C1 1.352(8) . ?
N1 C5 1.331(8) . ?
N2 C7 1.359(8) . ?
N2 C11 1.336(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(9) . ?
C4 C5 1.393(8) . ?
C4 C6 1.503(8) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.363(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(9) . ?
C10 C11 1.379(9) . ?
C10 C12 1.498(9) . ?
C11 H11 0.9300 . ?
C12 Cd1 2.685(6) 4_565 ?

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
O1 Cd1 O2 55.15(16) . . ?
O1 Cd1 O3 102.1(2) . 4_666 ?
O1 Cd1 O4 97.40(17) . 4_666 ?
O1 Cd1 N1 127.88(18) . 1_545 ?
O1 Cd1 N2 117.2(2) . . ?
O1 Cd1 C6 27.68(18) . . ?
O1 Cd1 C12 100.46(18) . 4_666 ?
O2 Cd1 C6 27.53(18) . . ?
O2 Cd1 C12 154.96(18) . 4_666 ?
O3 Cd1 O2 141.6(2) 4_666 . ?
O3 Cd1 O4 55.34(17) 4_666 4_666 ?
O3 Cd1 C6 125.0(2) 4_666 . ?
O3 Cd1 C12 27.46(18) 4_666 4_666 ?
O4 Cd1 O2 146.00(17) 4_666 . ?
O4 Cd1 C6 122.20(18) 4_666 . ?
O4 Cd1 C12 27.89(18) 4_666 4_666 ?
N1 Cd1 O2 84.33(17) 1_545 . ?
N1 Cd1 O3 90.14(19) 1_545 4_666 ?
N1 Cd1 O4 129.41(17) 1_545 4_666 ?
N1 Cd1 C6 107.59(17) 1_545 . ?
N1 Cd1 C12 111.32(18) 1_545 4_666 ?
N2 Cd1 O2 89.47(19) . . ?
N2 Cd1 O3 128.7(2) . 4_666 ?
N2 Cd1 O4 86.55(17) . 4_666 ?
N2 Cd1 N1 90.43(19) . 1_545 ?
N2 Cd1 C6 103.52(19) . . ?
N2 Cd1 C12 109.11(19) . 4_666 ?
C6 Cd1 C12 128.07(19) . 4_666 ?
C6 O1 Cd1 95.6(4) . . ?
C6 O2 Cd1 85.8(4) . . ?
C12 O3 Cd1 93.0(4) . 4_565 ?
C12 O4 Cd1 89.1(4) . 4_565 ?
C1 N1 Cd1 122.4(4) . 1_565 ?
C5 N1 Cd1 118.0(4) . 1_565 ?
C5 N1 C1 118.5(5) . . ?
C7 N2 Cd1 120.5(4) . . ?
C11 N2 Cd1 120.4(4) . . ?
C11 N2 C7 117.8(6) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(6) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 C6 121.0(5) . . ?
C5 C4 C6 120.7(5) . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O1 C6 Cd1 56.7(3) . . ?
O1 C6 C4 118.6(5) . . ?
O2 C6 Cd1 66.7(3) . . ?
O2 C6 O1 123.2(6) . . ?
O2 C6 C4 118.2(5) . . ?
C4 C6 Cd1 172.4(4) . . ?
N2 C7 H7 119.1 . . ?
N2 C7 C8 121.8(6) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(6) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C12 121.2(6) . . ?
C11 C10 C9 118.0(6) . . ?
C11 C10 C12 120.7(6) . . ?
N2 C11 C10 123.6(6) . . ?
N2 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
O3 C12 Cd1 59.6(3) . 4_565 ?
O3 C12 O4 122.6(6) . . ?
O3 C12 C10 119.2(6) . . ?
O4 C12 Cd1 63.1(3) . 4_565 ?
O4 C12 C10 118.2(6) . . ?
C10 C12 Cd1 174.9(5) . 4_565 ?

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 O1 C6 O2 -5.4(7) . . . . ?
Cd1 O1 C6 C4 173.1(5) . . . . ?
Cd1 O2 C6 O1 4.9(7) . . . . ?
Cd1 O2 C6 C4 -173.6(5) . . . . ?
Cd1 O3 C12 O4 -2.3(7) 4_565 . . . ?
Cd1 O3 C12 C10 174.3(5) 4_565 . . . ?
Cd1 O4 C12 O3 2.3(7) 4_565 . . . ?
Cd1 O4 C12 C10 -174.4(5) 4_565 . . . ?
Cd1 N1 C1 C2 -166.5(5) 1_565 . . . ?
Cd1 N1 C5 C4 165.9(5) 1_565 . . . ?
Cd1 N2 C7 C8 -170.1(5) . . . . ?
Cd1 N2 C11 C10 167.7(5) . . . . ?
N1 C1 C2 C3 0.8(10) . . . . ?
N2 C7 C8 C9 4.3(11) . . . . ?
C1 N1 C5 C4 -2.1(9) . . . . ?
C1 C2 C3 C4 -1.5(10) . . . . ?
C2 C3 C4 C5 0.4(10) . . . . ?
C2 C3 C4 C6 177.6(6) . . . . ?
C3 C4 C5 N1 1.4(9) . . . . ?
C3 C4 C6 O1 162.0(6) . . . . ?
C3 C4 C6 O2 -19.4(9) . . . . ?
C5 N1 C1 C2 1.0(10) . . . . ?
C5 C4 C6 O1 -20.9(9) . . . . ?
C5 C4 C6 O2 157.6(6) . . . . ?
C6 C4 C5 N1 -175.7(6) . . . . ?
C7 N2 C11 C10 0.5(10) . . . . ?
C7 C8 C9 C10 -3.2(11) . . . . ?
C8 C9 C10 C11 0.8(10) . . . . ?
C8 C9 C10 C12 176.9(6) . . . . ?
C9 C10 C11 N2 0.5(10) . . . . ?
C9 C10 C12 O3 -178.4(6) . . . . ?
C9 C10 C12 O4 -1.6(10) . . . . ?
C11 N2 C7 C8 -2.9(10) . . . . ?
C11 C10 C12 O3 -2.5(10) . . . . ?
C11 C10 C12 O4 174.3(6) . . . . ?
C12 C10 C11 N2 -175.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.693
_oxdiff_exptl_absorpt_empirical_full_min 0.655


