# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_Cd(PyImPr)2-2D-beta
_database_code_depnum_ccdc_archive 'CCDC 2241486'
loop_
_audit_author_name
_audit_author_address
'Yassin Hjiej Andaloussi'
;University of Limerick
United Kingdom
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Cd(PyImPr)-kgd-beta
_chemical_name_systematic        
Catena-[bis(β-(3,4-pyridinedicarboximido)propionato)-cadmium]
_chemical_formula_moiety         'C20 H14 Cd N4 O8'
_chemical_formula_sum            'C20 H14 Cd N4 O8'
_chemical_formula_weight         550.75
_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'
Cd Cd 0.1185 4.6533 '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'

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

_cell_length_a                   4.9864(5)
_cell_length_b                   10.0378(11)
_cell_length_c                   10.0982(11)
_cell_angle_alpha                72.982(5)
_cell_angle_beta                 83.424(6)
_cell_angle_gamma                79.174(5)
_cell_volume                     473.75(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5419
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      69.98
_cell_measurement_theta_min      4.59
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.193
_exptl_absorpt_coefficient_mu    9.801
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.2958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1613 before and 0.0958 after correction.
The Ratio of minimum to maximum transmission is 0.3927.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5542
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.163
_diffrn_reflns_theta_min         4.588
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1704
_reflns_number_total             1749
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.605
_refine_diff_density_min         -2.749
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.018(3)
_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   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.111
_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)+(0.1297P)²+3.5814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 1.0000 0.5000 0.0000 0.0411(5) Uani 1 2 d S . P . .
O4 O 0.6809(13) 0.6690(7) 0.0578(7) 0.0419(14) Uani 1 1 d . . . . .
O2 O -0.1971(13) 0.9869(7) 0.2861(7) 0.0435(14) Uani 1 1 d . . . . .
O3 O 0.3308(13) 0.5507(7) 0.1119(7) 0.0426(14) Uani 1 1 d . . . . .
O1 O 0.5940(13) 0.6692(7) 0.3876(7) 0.0448(15) Uani 1 1 d . . . . .
N2 N 0.2201(15) 0.8392(8) 0.3030(8) 0.0375(15) Uani 1 1 d . . . . .
N1 N 0.0394(16) 0.6653(8) 0.7758(8) 0.0404(16) Uani 1 1 d . . . . .
C6 C -0.0443(18) 0.8245(9) 0.5062(9) 0.0374(18) Uani 1 1 d . . . . .
C1 C 0.2291(17) 0.6457(9) 0.6732(10) 0.0389(18) Uani 1 1 d . . . . .
H1 H 0.3881 0.5764 0.6940 0.047 Uiso 1 1 calc R U . . .
C5 C -0.2392(18) 0.8446(10) 0.6090(10) 0.042(2) Uani 1 1 d . . . . .
H5 H -0.4011 0.9121 0.5897 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3177(17) 0.8876(10) 0.1563(9) 0.0375(18) Uani 1 1 d . . . . .
H8A H 0.5194 0.8796 0.1504 0.045 Uiso 1 1 calc R U . . .
H8B H 0.2402 0.9885 0.1187 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1913(18) 0.7266(10) 0.5378(10) 0.0398(19) Uani 1 1 d . . . . .
C10 C 0.4270(17) 0.6622(9) 0.0800(9) 0.0362(18) Uani 1 1 d . . . . .
C4 C -0.188(2) 0.7615(10) 0.7425(10) 0.043(2) Uani 1 1 d . . . . .
H4 H -0.3216 0.7729 0.8151 0.052 Uiso 1 1 calc R U . . .
C7 C -0.0289(18) 0.8961(10) 0.3536(10) 0.0410(19) Uani 1 1 d . . . . .
C9 C 0.2385(19) 0.8029(10) 0.0672(9) 0.0406(19) Uani 1 1 d . . . . .
H9A H 0.0486 0.7854 0.0952 0.049 Uiso 1 1 calc R U . . .
H9B H 0.2433 0.8597 -0.0312 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3678(18) 0.7344(10) 0.4052(9) 0.0397(19) 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 O4 2.258(6) 2_765 ?
Cd1 O4 2.258(6) . ?
Cd1 O3 2.310(6) 2_665 ?
Cd1 O3 2.310(6) 1_655 ?
Cd1 N1 2.396(8) 2_666 ?
Cd1 N1 2.396(8) 1_654 ?
O4 C10 1.272(11) . ?
O2 C7 1.216(11) . ?
O3 Cd1 2.310(6) 1_455 ?
O3 C10 1.241(11) . ?
O1 C3 1.216(11) . ?
N2 C8 1.473(11) . ?
N2 C7 1.375(12) . ?
N2 C3 1.401(12) . ?
N1 Cd1 2.396(8) 1_456 ?
N1 C1 1.354(12) . ?
N1 C4 1.348(12) . ?
C6 C5 1.372(13) . ?
C6 C2 1.384(12) . ?
C6 C7 1.497(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(13) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.531(13) . ?
C2 C3 1.506(13) . ?
C10 C9 1.522(12) . ?
C4 H4 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
O4 Cd1 O4 180.0 2_765 . ?
O4 Cd1 O3 88.1(2) . 2_665 ?
O4 Cd1 O3 91.9(2) . 1_655 ?
O4 Cd1 O3 91.9(2) 2_765 2_665 ?
O4 Cd1 O3 88.1(2) 2_765 1_655 ?
O4 Cd1 N1 93.5(2) . 2_666 ?
O4 Cd1 N1 86.5(2) . 1_654 ?
O4 Cd1 N1 93.5(2) 2_765 1_654 ?
O4 Cd1 N1 86.5(2) 2_765 2_666 ?
O3 Cd1 O3 180.0(3) 2_665 1_655 ?
O3 Cd1 N1 100.9(3) 1_655 1_654 ?
O3 Cd1 N1 79.1(3) 2_665 1_654 ?
O3 Cd1 N1 79.1(3) 1_655 2_666 ?
O3 Cd1 N1 100.9(3) 2_665 2_666 ?
N1 Cd1 N1 180.0 2_666 1_654 ?
C10 O4 Cd1 124.4(6) . . ?
C10 O3 Cd1 126.7(6) . 1_455 ?
C7 N2 C8 122.3(7) . . ?
C7 N2 C3 113.0(7) . . ?
C3 N2 C8 124.7(7) . . ?
C1 N1 Cd1 124.8(6) . 1_456 ?
C4 N1 Cd1 113.8(6) . 1_456 ?
C4 N1 C1 118.7(8) . . ?
C5 C6 C2 120.4(9) . . ?
C5 C6 C7 131.1(8) . . ?
C2 C6 C7 108.5(8) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0(8) . . ?
C2 C1 H1 120.0 . . ?
C6 C5 H5 121.7 . . ?
C6 C5 C4 116.7(8) . . ?
C4 C5 H5 121.7 . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
N2 C8 C9 112.7(7) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C6 C2 C3 107.6(8) . . ?
C1 C2 C6 120.2(8) . . ?
C1 C2 C3 132.2(8) . . ?
O4 C10 C9 115.4(8) . . ?
O3 C10 O4 124.3(8) . . ?
O3 C10 C9 120.3(8) . . ?
N1 C4 C5 124.0(9) . . ?
N1 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
O2 C7 N2 126.0(8) . . ?
O2 C7 C6 128.3(8) . . ?
N2 C7 C6 105.7(7) . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 C8 112.8(7) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O1 C3 N2 125.8(8) . . ?
O1 C3 C2 128.9(9) . . ?
N2 C3 C2 105.2(7) . . ?

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 O4 C10 O3 21.5(12) . . . . ?
Cd1 O4 C10 C9 -159.3(6) . . . . ?
Cd1 O3 C10 O4 -125.6(8) 1_455 . . . ?
Cd1 O3 C10 C9 55.3(11) 1_455 . . . ?
Cd1 N1 C1 C2 162.4(7) 1_456 . . . ?
Cd1 N1 C4 C5 -163.8(8) 1_456 . . . ?
O4 C10 C9 C8 -53.2(10) . . . . ?
O3 C10 C9 C8 125.9(9) . . . . ?
N2 C8 C9 C10 -80.3(9) . . . . ?
N1 C1 C2 C6 -2.1(14) . . . . ?
N1 C1 C2 C3 176.6(9) . . . . ?
C6 C5 C4 N1 0.7(15) . . . . ?
C6 C2 C3 O1 177.9(10) . . . . ?
C6 C2 C3 N2 0.2(10) . . . . ?
C1 N1 C4 C5 -1.3(15) . . . . ?
C1 C2 C3 O1 -0.9(18) . . . . ?
C1 C2 C3 N2 -178.6(10) . . . . ?
C5 C6 C2 C1 1.5(14) . . . . ?
C5 C6 C2 C3 -177.4(8) . . . . ?
C5 C6 C7 O2 -2.9(17) . . . . ?
C5 C6 C7 N2 176.4(10) . . . . ?
C8 N2 C7 O2 2.2(15) . . . . ?
C8 N2 C7 C6 -177.1(8) . . . . ?
C8 N2 C3 O1 -0.2(15) . . . . ?
C8 N2 C3 C2 177.6(8) . . . . ?
C2 C6 C5 C4 -0.8(14) . . . . ?
C2 C6 C7 O2 179.1(10) . . . . ?
C2 C6 C7 N2 -1.6(10) . . . . ?
C4 N1 C1 C2 2.0(13) . . . . ?
C7 N2 C8 C9 -91.3(10) . . . . ?
C7 N2 C3 O1 -179.1(9) . . . . ?
C7 N2 C3 C2 -1.3(10) . . . . ?
C7 C6 C5 C4 -178.6(9) . . . . ?
C7 C6 C2 C1 179.8(8) . . . . ?
C7 C6 C2 C3 0.8(10) . . . . ?
C3 N2 C8 C9 89.8(10) . . . . ?
C3 N2 C7 O2 -178.8(9) . . . . ?
C3 N2 C7 C6 1.8(10) . . . . ?

_olex2_submission_original_sample_id Cd(PyImPr)2-kgd-beta
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Solvent layering'
####################################################################### 
# 
# 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_Cd(PyImPr)2-hlz-beta
_database_code_depnum_ccdc_archive 'CCDC 2241487'
loop_
_audit_author_name
_audit_author_address
'Yassin Hjiej Andaloussi'
;University of Limerick
United Kingdom
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Cd(PyImPr)2-hlz-beta
_chemical_name_systematic        
Catena-[bis(β-(3,4-pyridinedicarboximido)propionato)-cadmium]
_chemical_formula_moiety         'C20 H14 Cd N4 O8'
_chemical_formula_sum            'C20 H14 Cd N4 O8'
_chemical_formula_weight         550.75
_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'
Cd Cd 0.1185 4.6533 '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'

_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                   4.9218(2)
_cell_length_b                   18.3280(7)
_cell_length_c                   10.9159(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.893(2)
_cell_angle_gamma                90
_cell_volume                     975.36(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      72.68
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.521
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1521 before and 0.0975 after correction.
The Ratio of minimum to maximum transmission is 0.5329.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14024
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.676
_diffrn_reflns_theta_min         4.748
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1845
_reflns_number_total             1915
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.323
_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)+14.2889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 -0.5000 0.0000 0.5000 0.0330(3) Uani 1 2 d S . P . .
O3 O -0.3109(12) 0.0211(3) 0.3231(6) 0.0363(14) Uani 1 1 d . . . . .
O2 O 0.2220(14) 0.0926(4) -0.0801(6) 0.0398(15) Uani 1 1 d . . . . .
O1 O -0.1434(14) 0.2359(4) 0.1984(7) 0.0418(16) Uani 1 1 d . . . . .
O4 O 0.0949(12) -0.0292(3) 0.3833(6) 0.0354(14) Uani 1 1 d . . . . .
N2 N -0.0119(16) 0.1506(4) 0.0630(8) 0.0355(17) Uani 1 1 d . . . . .
N1 N 0.4129(14) 0.3687(4) -0.0066(7) 0.0312(16) Uani 1 1 d . . . . .
C3 C -0.0153(18) 0.2197(5) 0.1148(9) 0.0340(19) Uani 1 1 d . . . . .
C5 C 0.4597(19) 0.2515(5) -0.1061(9) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.5374 0.2230 -0.1653 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1720(18) 0.2659(5) 0.0499(8) 0.0311(18) Uani 1 1 d . . . . .
C6 C 0.2803(18) 0.2226(5) -0.0340(8) 0.0311(18) Uani 1 1 d . . . . .
C10 C -0.0608(18) 0.0112(4) 0.3148(9) 0.0329(19) Uani 1 1 d . . . . .
C7 C 0.1660(19) 0.1465(5) -0.0281(9) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.2361(18) 0.3384(5) 0.0618(9) 0.0331(19) Uani 1 1 d . . . . .
H1 H 0.1549 0.3676 0.1189 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0604(17) 0.0520(5) 0.2133(9) 0.035(2) Uani 1 1 d . . . . .
H9A H 0.1828 0.0906 0.2530 0.042 Uiso 1 1 calc R U . . .
H9B H 0.1764 0.0174 0.1739 0.042 Uiso 1 1 calc R U . . .
C4 C 0.522(2) 0.3256(5) -0.0874(9) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.6495 0.3469 -0.1348 0.045 Uiso 1 1 calc R U . . .
C8 C -0.1369(17) 0.0869(5) 0.1125(8) 0.0283(18) Uani 1 1 d . . . . .
H8A H -0.1892 0.0512 0.0454 0.034 Uiso 1 1 calc R U . . .
H8B H -0.3053 0.1018 0.1462 0.034 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 O3 2.289(6) 3_456 ?
Cd1 O3 2.289(6) . ?
Cd1 O4 2.278(6) 3_556 ?
Cd1 O4 2.278(6) 1_455 ?
Cd1 N1 2.444(7) 2_545 ?
Cd1 N1 2.444(7) 4_466 ?
O3 C10 1.260(10) . ?
O2 C7 1.190(11) . ?
O1 C3 1.215(11) . ?
O4 Cd1 2.278(6) 1_655 ?
O4 C10 1.239(11) . ?
N2 C3 1.388(12) . ?
N2 C7 1.414(12) . ?
N2 C8 1.457(11) . ?
N1 Cd1 2.444(7) 2 ?
N1 C1 1.342(11) . ?
N1 C4 1.350(12) . ?
C3 C2 1.500(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(12) . ?
C5 C4 1.401(13) . ?
C2 C6 1.374(12) . ?
C2 C1 1.368(13) . ?
C6 C7 1.510(12) . ?
C10 C9 1.525(12) . ?
C1 H1 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.506(12) . ?
C4 H4 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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
O3 Cd1 O3 180.0 3_456 . ?
O3 Cd1 N1 84.2(2) 3_456 2_545 ?
O3 Cd1 N1 95.8(2) . 2_545 ?
O3 Cd1 N1 95.8(2) 3_456 4_466 ?
O3 Cd1 N1 84.2(2) . 4_466 ?
O4 Cd1 O3 90.4(2) 1_455 3_456 ?
O4 Cd1 O3 89.6(2) 3_556 3_456 ?
O4 Cd1 O3 89.6(2) 1_455 . ?
O4 Cd1 O3 90.4(2) 3_556 . ?
O4 Cd1 O4 180.0 3_556 1_455 ?
O4 Cd1 N1 94.5(2) 3_556 2_545 ?
O4 Cd1 N1 85.5(2) 1_455 2_545 ?
O4 Cd1 N1 85.5(2) 3_556 4_466 ?
O4 Cd1 N1 94.5(2) 1_455 4_466 ?
N1 Cd1 N1 180.0 4_466 2_545 ?
C10 O3 Cd1 123.4(6) . . ?
C10 O4 Cd1 128.2(6) . 1_655 ?
C3 N2 C7 112.2(7) . . ?
C3 N2 C8 123.4(7) . . ?
C7 N2 C8 123.5(7) . . ?
C1 N1 Cd1 121.0(6) . 2 ?
C1 N1 C4 117.9(7) . . ?
C4 N1 Cd1 120.8(6) . 2 ?
O1 C3 N2 124.5(8) . . ?
O1 C3 C2 129.2(9) . . ?
N2 C3 C2 106.3(7) . . ?
C6 C5 H5 122.1 . . ?
C6 C5 C4 115.9(8) . . ?
C4 C5 H5 122.1 . . ?
C6 C2 C3 108.0(8) . . ?
C1 C2 C3 130.8(8) . . ?
C1 C2 C6 121.3(8) . . ?
C5 C6 C2 120.1(8) . . ?
C5 C6 C7 131.0(8) . . ?
C2 C6 C7 108.9(7) . . ?
O3 C10 C9 117.7(8) . . ?
O4 C10 O3 124.9(8) . . ?
O4 C10 C9 117.3(7) . . ?
O2 C7 N2 125.9(8) . . ?
O2 C7 C6 129.3(8) . . ?
N2 C7 C6 104.6(7) . . ?
N1 C1 C2 120.5(8) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C10 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C8 C9 C10 117.5(7) . . ?
C8 C9 H9A 107.9 . . ?
C8 C9 H9B 107.9 . . ?
N1 C4 C5 124.4(8) . . ?
N1 C4 H4 117.8 . . ?
C5 C4 H4 117.8 . . ?
N2 C8 C9 110.4(7) . . ?
N2 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O3 C10 O4 21.9(12) . . . . ?
Cd1 O3 C10 C9 -158.0(6) . . . . ?
Cd1 O4 C10 O3 -124.1(8) 1_655 . . . ?
Cd1 O4 C10 C9 55.8(10) 1_655 . . . ?
Cd1 N1 C1 C2 174.7(7) 2 . . . ?
Cd1 N1 C4 C5 -173.1(8) 2 . . . ?
O3 C10 C9 C8 -13.9(12) . . . . ?
O1 C3 C2 C6 177.0(10) . . . . ?
O1 C3 C2 C1 -4.2(17) . . . . ?
O4 C10 C9 C8 166.2(8) . . . . ?
N2 C3 C2 C6 -1.2(10) . . . . ?
N2 C3 C2 C1 177.5(10) . . . . ?
C3 N2 C7 O2 174.2(10) . . . . ?
C3 N2 C7 C6 -1.2(11) . . . . ?
C3 N2 C8 C9 -85.7(10) . . . . ?
C3 C2 C6 C5 -179.9(9) . . . . ?
C3 C2 C6 C7 0.5(10) . . . . ?
C3 C2 C1 N1 179.7(9) . . . . ?
C5 C6 C7 O2 5.7(18) . . . . ?
C5 C6 C7 N2 -179.2(10) . . . . ?
C2 C6 C7 O2 -174.8(10) . . . . ?
C2 C6 C7 N2 0.4(11) . . . . ?
C6 C5 C4 N1 -1.5(15) . . . . ?
C6 C2 C1 N1 -1.7(14) . . . . ?
C10 C9 C8 N2 151.2(8) . . . . ?
C7 N2 C3 O1 -176.9(9) . . . . ?
C7 N2 C3 C2 1.5(10) . . . . ?
C7 N2 C8 C9 82.6(11) . . . . ?
C1 N1 C4 C5 1.0(15) . . . . ?
C1 C2 C6 C5 1.2(14) . . . . ?
C1 C2 C6 C7 -178.4(9) . . . . ?
C4 N1 C1 C2 0.6(13) . . . . ?
C4 C5 C6 C2 0.3(14) . . . . ?
C4 C5 C6 C7 179.8(10) . . . . ?
C8 N2 C3 O1 -7.4(15) . . . . ?
C8 N2 C3 C2 170.9(8) . . . . ?
C8 N2 C7 O2 4.8(16) . . . . ?
C8 N2 C7 C6 -170.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Reactive crystallisation (Solvothermal)'
####################################################################### 
# 
# 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_Cd(PyImPr)2-hlz-alpha
_database_code_depnum_ccdc_archive 'CCDC 2241489'
loop_
_audit_author_name
_audit_author_address
'Yassin Hjiej Andaloussi'
;University of Limerick
United Kingdom
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Cd(PyImPr)2-hlz-alpha
_chemical_name_systematic        
'Catena-[bis(β-(3,4-pyridinedicarboximido)propionato)-cadmium bis(dimethylformamide)]'
_chemical_formula_moiety         'C20 H14 Cd N4 O8, 2(C3 H7 N O)'
_chemical_formula_sum            'C26 H28 Cd N6 O10'
_chemical_formula_weight         696.94
_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'
Cd Cd 0.1185 4.6533 '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'

_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                   5.09680(10)
_cell_length_b                   18.2442(3)
_cell_length_c                   15.0256(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.0580(10)
_cell_angle_gamma                90
_cell_volume                     1389.38(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.05
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   0.545
_shelx_estimated_absorpt_T_min   0.196
_exptl_absorpt_coefficient_mu    6.900
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.5615.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13927
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.138
_diffrn_reflns_theta_min         4.848
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2531
_reflns_number_total             2625
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0013(2)
_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   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.127
_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)+(0.0324P)²+2.2166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0798
_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
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C4(H4), C11(H11)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 1.0000 0.5000 1.0000 0.01236(13) Uani 1 2 d S . P . .
O4 O 0.3350(4) 0.48305(10) 0.91216(13) 0.0160(4) Uani 1 1 d . . . . .
O3 O 0.7159(3) 0.53022(10) 0.87845(12) 0.0171(4) Uani 1 1 d . . . . .
O1 O 0.6514(4) 0.75473(12) 0.71740(14) 0.0298(5) Uani 1 1 d . . . . .
O2 O -0.0175(4) 0.60004(11) 0.61211(15) 0.0307(5) Uani 1 1 d . . . . .
N1 N 0.0661(4) 0.87256(12) 0.52421(16) 0.0174(5) Uani 1 1 d . . . . .
O5 O 0.3430(5) 0.72913(13) 0.40067(16) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.3424(5) 0.66414(13) 0.67994(16) 0.0227(5) Uani 1 1 d . . . . .
C9 C 0.3237(5) 0.58821(14) 0.81550(18) 0.0164(5) Uani 1 1 d . . . . .
H9A H 0.1425 0.5713 0.7954 0.020 Uiso 1 1 calc R U . . .
H9B H 0.3103 0.6335 0.8511 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4666(5) 0.52956(13) 0.87383(16) 0.0132(5) Uani 1 1 d . . . . .
C2 C 0.2599(5) 0.77628(15) 0.61215(18) 0.0192(5) Uani 1 1 d . . . . .
N3 N 0.1716(6) 0.61898(16) 0.3525(2) 0.0355(6) Uani 1 1 d . . . . .
C5 C -0.1388(5) 0.75266(16) 0.51777(19) 0.0223(6) Uani 1 1 d . . . . .
H5 H -0.2758 0.7210 0.4934 0.027 Uiso 1 1 calc R U . . .
C1 C 0.2620(5) 0.84777(15) 0.58352(19) 0.0205(6) Uani 1 1 d . . . . .
H1 H 0.4015 0.8796 0.6056 0.025 Uiso 1 1 calc R U . . .
C6 C 0.0591(5) 0.72921(15) 0.57985(19) 0.0198(6) Uani 1 1 d . . . . .
C4 C -0.1266(6) 0.82605(16) 0.49265(19) 0.0223(6) Uani 1 1 d . . . . .
H4 H -0.2630 0.8444 0.4506 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4479(5) 0.73447(15) 0.67642(19) 0.0215(6) Uani 1 1 d . . . . .
C8 C 0.4665(6) 0.60497(16) 0.7348(2) 0.0254(6) Uani 1 1 d . . . . .
H8A H 0.6510 0.6188 0.7551 0.030 Uiso 1 1 calc R U . . .
H8B H 0.4711 0.5602 0.6977 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1099(6) 0.65583(15) 0.62306(19) 0.0222(6) Uani 1 1 d . . . . .
C11 C 0.1921(6) 0.69211(18) 0.3508(2) 0.0303(7) Uani 1 1 d . . . . .
H11 H 0.0790 0.7174 0.3068 0.036 Uiso 1 1 calc R U . . .
C13 C -0.0039(9) 0.5801(2) 0.2868(3) 0.0496(10) Uani 1 1 d . . . . .
H13A H -0.1125 0.6154 0.2501 0.074 Uiso 1 1 calc R U . . .
H13B H -0.1183 0.5475 0.3173 0.074 Uiso 1 1 calc R U . . .
H13C H 0.1002 0.5510 0.2484 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3342(10) 0.5763(2) 0.4186(3) 0.0535(11) Uani 1 1 d . . . . .
H12A H 0.4674 0.5494 0.3892 0.080 Uiso 1 1 calc R U . . .
H12B H 0.2232 0.5416 0.4473 0.080 Uiso 1 1 calc R U . . .
H12C H 0.4219 0.6093 0.4639 0.080 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 O4 2.2866(19) 3_667 ?
Cd1 O4 2.2866(19) 1_655 ?
Cd1 O3 2.2755(17) . ?
Cd1 O3 2.2755(17) 3_767 ?
Cd1 N1 2.372(2) 4_676 ?
Cd1 N1 2.372(2) 2_646 ?
O4 Cd1 2.2866(19) 1_455 ?
O4 C10 1.258(3) . ?
O3 C10 1.265(3) . ?
O1 C3 1.207(3) . ?
O2 C7 1.209(4) . ?
N1 Cd1 2.372(2) 2_656 ?
N1 C1 1.345(4) . ?
N1 C4 1.346(4) . ?
O5 C11 1.220(4) . ?
N2 C3 1.394(4) . ?
N2 C8 1.461(3) . ?
N2 C7 1.394(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(3) . ?
C9 C8 1.510(4) . ?
C2 C1 1.374(4) . ?
C2 C6 1.384(4) . ?
C2 C3 1.496(4) . ?
N3 C11 1.339(4) . ?
N3 C13 1.447(5) . ?
N3 C12 1.450(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(4) . ?
C5 C4 1.394(4) . ?
C1 H1 0.9500 . ?
C6 C7 1.498(4) . ?
C4 H4 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
O4 Cd1 O4 180.0 1_655 3_667 ?
O4 Cd1 N1 96.80(7) 3_667 2_646 ?
O4 Cd1 N1 83.20(7) 3_667 4_676 ?
O4 Cd1 N1 83.20(7) 1_655 2_646 ?
O4 Cd1 N1 96.80(7) 1_655 4_676 ?
O3 Cd1 O4 88.84(7) . 3_667 ?
O3 Cd1 O4 91.15(6) 3_767 3_667 ?
O3 Cd1 O4 88.85(7) 3_767 1_655 ?
O3 Cd1 O4 91.16(6) . 1_655 ?
O3 Cd1 O3 180.0 . 3_767 ?
O3 Cd1 N1 92.66(7) . 2_646 ?
O3 Cd1 N1 87.34(7) . 4_676 ?
O3 Cd1 N1 92.65(7) 3_767 4_676 ?
O3 Cd1 N1 87.35(7) 3_767 2_646 ?
N1 Cd1 N1 180.0 4_676 2_646 ?
C10 O4 Cd1 129.76(17) . 1_455 ?
C10 O3 Cd1 126.31(16) . . ?
C1 N1 Cd1 121.00(18) . 2_656 ?
C1 N1 C4 119.0(2) . . ?
C4 N1 Cd1 118.52(18) . 2_656 ?
C3 N2 C8 123.7(2) . . ?
C7 N2 C3 112.5(2) . . ?
C7 N2 C8 123.7(2) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.3(2) . . ?
O4 C10 O3 124.2(2) . . ?
O4 C10 C9 119.5(2) . . ?
O3 C10 C9 116.3(2) . . ?
C1 C2 C6 120.6(2) . . ?
C1 C2 C3 131.4(3) . . ?
C6 C2 C3 108.0(2) . . ?
C11 N3 C13 121.3(3) . . ?
C11 N3 C12 120.5(3) . . ?
C13 N3 C12 118.1(3) . . ?
C6 C5 H5 122.1 . . ?
C6 C5 C4 115.7(2) . . ?
C4 C5 H5 122.1 . . ?
N1 C1 C2 119.8(2) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C2 C6 C7 108.3(2) . . ?
C5 C6 C2 120.7(3) . . ?
C5 C6 C7 131.0(3) . . ?
N1 C4 C5 124.2(3) . . ?
N1 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
O1 C3 N2 125.2(3) . . ?
O1 C3 C2 129.1(3) . . ?
N2 C3 C2 105.7(2) . . ?
N2 C8 C9 112.7(2) . . ?
N2 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O2 C7 N2 125.8(3) . . ?
O2 C7 C6 128.9(3) . . ?
N2 C7 C6 105.4(2) . . ?
O5 C11 N3 125.8(3) . . ?
O5 C11 H11 117.1 . . ?
N3 C11 H11 117.1 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Cd1 O4 C10 O3 130.7(2) 1_455 . . . ?
Cd1 O4 C10 C9 -51.2(3) 1_455 . . . ?
Cd1 O3 C10 O4 -36.1(3) . . . . ?
Cd1 O3 C10 C9 145.73(18) . . . . ?
Cd1 N1 C1 C2 164.6(2) 2_656 . . . ?
Cd1 N1 C4 C5 -165.9(2) 2_656 . . . ?
C10 C9 C8 N2 -176.7(2) . . . . ?
C2 C6 C7 O2 -179.2(3) . . . . ?
C2 C6 C7 N2 0.3(3) . . . . ?
C5 C6 C7 O2 -0.2(5) . . . . ?
C5 C6 C7 N2 179.2(3) . . . . ?
C1 N1 C4 C5 0.3(4) . . . . ?
C1 C2 C6 C5 1.0(4) . . . . ?
C1 C2 C6 C7 -179.9(3) . . . . ?
C1 C2 C3 O1 -1.4(5) . . . . ?
C1 C2 C3 N2 179.3(3) . . . . ?
C6 C2 C1 N1 0.6(4) . . . . ?
C6 C2 C3 O1 178.1(3) . . . . ?
C6 C2 C3 N2 -1.3(3) . . . . ?
C6 C5 C4 N1 1.3(4) . . . . ?
C4 N1 C1 C2 -1.2(4) . . . . ?
C4 C5 C6 C2 -1.9(4) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C3 N2 C8 C9 106.9(3) . . . . ?
C3 N2 C7 O2 178.3(3) . . . . ?
C3 N2 C7 C6 -1.1(3) . . . . ?
C3 C2 C1 N1 180.0(3) . . . . ?
C3 C2 C6 C5 -178.5(3) . . . . ?
C3 C2 C6 C7 0.6(3) . . . . ?
C8 N2 C3 O1 0.1(5) . . . . ?
C8 N2 C3 C2 179.5(3) . . . . ?
C8 N2 C7 O2 0.4(5) . . . . ?
C8 N2 C7 C6 -179.1(2) . . . . ?
C8 C9 C10 O4 -143.4(2) . . . . ?
C8 C9 C10 O3 34.9(3) . . . . ?
C7 N2 C3 O1 -177.9(3) . . . . ?
C7 N2 C3 C2 1.5(3) . . . . ?
C7 N2 C8 C9 -75.3(4) . . . . ?
C13 N3 C11 O5 -176.4(4) . . . . ?
C12 N3 C11 O5 1.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Reactive crystallisation (Solvothermal)'
####################################################################### 
# 
# 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_Cd(PyImPr)2-2D-alpha
_database_code_depnum_ccdc_archive 'CCDC 2241488'
loop_
_audit_author_name
_audit_author_address
'Yassin Hjiej Andaloussi'
;University of Limerick
United Kingdom
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Cd(PyImPr)2-kgd-open
_chemical_name_systematic        
Catena-[bis(β-(3,4-pyridinedicarboximido)propionato)-cadmium]
_chemical_formula_moiety         'C20 H14 Cd N4 O8'
_chemical_formula_sum            'C20 H14 Cd N4 O8'
_chemical_formula_weight         550.75
_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'
Cd Cd 0.1185 4.6533 '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'

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

_cell_length_a                   5.01730(10)
_cell_length_b                   9.6508(3)
_cell_length_c                   11.4756(3)
_cell_angle_alpha                82.3570(10)
_cell_angle_beta                 79.5680(10)
_cell_angle_gamma                80.0060(10)
_cell_volume                     535.21(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      3.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.675
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1358 before and 0.0959 after correction.
The Ratio of minimum to maximum transmission is 0.5982.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8611
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.098
_diffrn_reflns_theta_min         5.795
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2067
_reflns_number_total             2069
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0093(14)
_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   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.054
_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)+(0.0750P)²+1.1275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1082
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 1.0000 0.0000 0.0000 0.01847(19) Uani 1 2 d S . P . .
O4 O 0.6703(6) 0.1473(3) 0.1032(3) 0.0228(6) Uani 1 1 d . . . . .
O3 O 0.3100(6) 0.1393(3) 0.0181(2) 0.0236(6) Uani 1 1 d . . . . .
O1 O 0.5908(6) 0.1327(3) 0.4766(3) 0.0257(6) Uani 1 1 d . . . . .
O2 O -0.1907(6) 0.4333(3) 0.4103(3) 0.0258(6) Uani 1 1 d . . . . .
N1 N -0.0341(7) 0.1389(3) 0.8112(3) 0.0206(7) Uani 1 1 d . . . . .
N2 N 0.2205(7) 0.2827(3) 0.4127(3) 0.0202(6) Uani 1 1 d . . . . .
C9 C 0.2308(8) 0.1907(4) 0.2220(3) 0.0222(8) Uani 1 1 d . . . . .
H9A H 0.0441 0.2308 0.2057 0.027 Uiso 1 1 calc R U . . .
H9B H 0.2176 0.1018 0.2753 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4158(8) 0.1566(4) 0.1044(3) 0.0183(7) Uani 1 1 d . . . . .
C2 C 0.1620(8) 0.1967(4) 0.6114(3) 0.0203(7) Uani 1 1 d . . . . .
C3 C 0.3596(8) 0.1936(4) 0.4967(3) 0.0208(8) Uani 1 1 d . . . . .
C1 C 0.1766(9) 0.1197(4) 0.7211(4) 0.0232(8) Uani 1 1 d . . . . .
H1 H 0.3354 0.0533 0.7329 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3342(9) 0.2948(4) 0.2857(3) 0.0226(8) Uani 1 1 d . . . . .
H8A H 0.5370 0.2753 0.2756 0.027 Uiso 1 1 calc R U . . .
H8B H 0.2803 0.3924 0.2498 0.027 Uiso 1 1 calc R U . . .
C6 C -0.0704(8) 0.2922(4) 0.5917(3) 0.0207(8) Uani 1 1 d . . . . .
C7 C -0.0344(8) 0.3483(4) 0.4629(3) 0.0204(8) Uani 1 1 d . . . . .
C4 C -0.2554(9) 0.2360(4) 0.7930(4) 0.0233(8) Uani 1 1 d . . . . .
H4 H -0.4005 0.2505 0.8581 0.028 Uiso 1 1 calc R U . . .
C5 C -0.2835(8) 0.3165(4) 0.6840(4) 0.0219(8) Uani 1 1 d . . . . .
H5 H -0.4416 0.3843 0.6742 0.026 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 O4 2.254(3) 2_755 ?
Cd1 O4 2.254(3) . ?
Cd1 O3 2.277(3) 1_655 ?
Cd1 O3 2.277(3) 2_655 ?
Cd1 N1 2.409(3) 2_656 ?
Cd1 N1 2.409(3) 1_654 ?
O4 C10 1.262(5) . ?
O3 Cd1 2.277(3) 1_455 ?
O3 C10 1.247(5) . ?
O1 C3 1.203(5) . ?
O2 C7 1.212(5) . ?
N1 Cd1 2.409(3) 1_456 ?
N1 C1 1.345(5) . ?
N1 C4 1.351(5) . ?
N2 C3 1.404(5) . ?
N2 C8 1.463(5) . ?
N2 C7 1.385(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.532(5) . ?
C9 C8 1.526(5) . ?
C2 C3 1.498(5) . ?
C2 C1 1.381(6) . ?
C2 C6 1.388(6) . ?
C1 H1 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 C7 1.494(5) . ?
C6 C5 1.374(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(6) . ?
C5 H5 0.9500 . ?

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
O4 Cd1 O4 180.0 2_755 . ?
O4 Cd1 O3 91.16(10) . 2_655 ?
O4 Cd1 O3 88.84(10) . 1_655 ?
O4 Cd1 O3 88.84(10) 2_755 2_655 ?
O4 Cd1 O3 91.16(10) 2_755 1_655 ?
O4 Cd1 N1 85.89(11) . 2_656 ?
O4 Cd1 N1 94.11(11) . 1_654 ?
O4 Cd1 N1 85.88(11) 2_755 1_654 ?
O4 Cd1 N1 94.12(11) 2_755 2_656 ?
O3 Cd1 O3 180.00(15) 2_655 1_655 ?
O3 Cd1 N1 85.39(10) 1_655 1_654 ?
O3 Cd1 N1 94.61(10) 2_655 1_654 ?
O3 Cd1 N1 94.61(10) 1_655 2_656 ?
O3 Cd1 N1 85.39(10) 2_655 2_656 ?
N1 Cd1 N1 180.00(17) 2_656 1_654 ?
C10 O4 Cd1 125.6(2) . . ?
C10 O3 Cd1 132.1(2) . 1_455 ?
C1 N1 Cd1 118.5(3) . 1_456 ?
C1 N1 C4 119.0(3) . . ?
C4 N1 Cd1 122.5(3) . 1_456 ?
C3 N2 C8 121.8(3) . . ?
C7 N2 C3 112.7(3) . . ?
C7 N2 C8 125.5(3) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C8 C9 C10 113.1(3) . . ?
O4 C10 C9 116.1(3) . . ?
O3 C10 O4 124.5(4) . . ?
O3 C10 C9 119.4(3) . . ?
C1 C2 C3 131.0(4) . . ?
C1 C2 C6 120.9(4) . . ?
C6 C2 C3 108.0(3) . . ?
O1 C3 N2 125.2(4) . . ?
O1 C3 C2 129.7(4) . . ?
N2 C3 C2 105.1(3) . . ?
N1 C1 C2 119.9(4) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N2 C8 C9 110.7(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C2 C6 C7 108.2(3) . . ?
C5 C6 C2 119.8(4) . . ?
C5 C6 C7 132.0(4) . . ?
O2 C7 N2 125.5(4) . . ?
O2 C7 C6 128.7(4) . . ?
N2 C7 C6 105.8(3) . . ?
N1 C4 H4 118.1 . . ?
N1 C4 C5 123.8(4) . . ?
C5 C4 H4 118.1 . . ?
C6 C5 C4 116.5(4) . . ?
C6 C5 H5 121.8 . . ?
C4 C5 H5 121.8 . . ?

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 O4 C10 O3 -33.3(5) . . . . ?
Cd1 O4 C10 C9 146.2(3) . . . . ?
Cd1 O3 C10 O4 128.0(3) 1_455 . . . ?
Cd1 O3 C10 C9 -51.5(5) 1_455 . . . ?
Cd1 N1 C1 C2 179.3(3) 1_456 . . . ?
Cd1 N1 C4 C5 -178.8(3) 1_456 . . . ?
N1 C4 C5 C6 0.3(6) . . . . ?
C10 C9 C8 N2 -158.2(3) . . . . ?
C2 C6 C7 O2 179.8(4) . . . . ?
C2 C6 C7 N2 -0.2(4) . . . . ?
C2 C6 C5 C4 -2.9(6) . . . . ?
C3 N2 C8 C9 92.6(4) . . . . ?
C3 N2 C7 O2 177.6(4) . . . . ?
C3 N2 C7 C6 -2.4(4) . . . . ?
C3 C2 C1 N1 -178.0(4) . . . . ?
C3 C2 C6 C7 2.5(4) . . . . ?
C3 C2 C6 C5 -179.1(3) . . . . ?
C1 N1 C4 C5 1.8(6) . . . . ?
C1 C2 C3 O1 -8.3(7) . . . . ?
C1 C2 C3 N2 173.2(4) . . . . ?
C1 C2 C6 C7 -174.9(3) . . . . ?
C1 C2 C6 C5 3.5(6) . . . . ?
C8 N2 C3 O1 8.7(6) . . . . ?
C8 N2 C3 C2 -172.7(3) . . . . ?
C8 N2 C7 O2 -5.9(6) . . . . ?
C8 N2 C7 C6 174.0(3) . . . . ?
C8 C9 C10 O4 37.3(5) . . . . ?
C8 C9 C10 O3 -143.2(4) . . . . ?
C6 C2 C3 O1 174.7(4) . . . . ?
C6 C2 C3 N2 -3.8(4) . . . . ?
C6 C2 C1 N1 -1.3(6) . . . . ?
C7 N2 C3 O1 -174.7(4) . . . . ?
C7 N2 C3 C2 3.9(4) . . . . ?
C7 N2 C8 C9 -83.5(4) . . . . ?
C7 C6 C5 C4 175.0(4) . . . . ?
C4 N1 C1 C2 -1.3(5) . . . . ?
C5 C6 C7 O2 1.6(7) . . . . ?
C5 C6 C7 N2 -178.3(4) . . . . ?

_smtbx_masks_special_details     ?
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 -0.487 0.500 0.000 88.2 33.5 '2 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_original_sample_id Cd(PyImPr)2-kgd-alpha
_olex2_submission_special_instructions 'No special instructions were received'
