# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Poly2_GS_150K
_database_code_depnum_ccdc_archive 'CCDC 2151954'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.4629(3)
_cell_length_b                   7.7277(3)
_cell_length_c                   24.8938(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.196(3)
_cell_angle_gamma                90
_cell_volume                     1621.33(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2850
_cell_measurement_theta_min      3.6260
_cell_measurement_theta_max      28.8480

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.201
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_T_min  0.90635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            6851
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.287
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3315
_reflns_number_gt                2541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+0.7918P] 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         3315
_refine_ls_number_parameters     246
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.987
_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
Pd1 Pd 0.27928(4) 0.55782(4) 0.50647(2) 0.01933(11) Uani 1 1 d . . . . .
O1 O 0.4241(4) 0.7733(5) 0.43325(15) 0.0571(11) Uani 1 1 d . . . . .
O2 O 0.2305(4) 0.8944(4) 0.46556(13) 0.0471(9) Uani 1 1 d . . . . .
O5 O 0.6516(4) 0.9668(4) 0.73640(11) 0.0345(8) Uani 1 1 d . . . . .
O6 O 0.5778(3) 0.7127(3) 0.76988(10) 0.0243(7) Uani 1 1 d . . . . .
O7 O 0.2324(3) -0.0170(3) 0.72227(10) 0.0231(7) Uani 1 1 d . . . . .
O8 O 0.0475(4) -0.1241(3) 0.66056(11) 0.0295(7) Uani 1 1 d . . . . .
N1 N 0.3161(4) 0.7682(4) 0.46237(13) 0.0254(8) Uani 1 1 d . . . . .
N3 N 0.3819(4) 0.6584(4) 0.57680(12) 0.0200(8) Uani 1 1 d . . . . .
N4 N 0.2410(4) 0.3579(4) 0.55740(12) 0.0194(8) Uani 1 1 d . . . . .
C1 C 0.4586(5) 0.8095(5) 0.58290(16) 0.0245(10) Uani 1 1 d . . . . .
H1 H 0.467548 0.880008 0.552059 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5250(5) 0.8666(5) 0.63226(16) 0.0234(10) Uani 1 1 d . . . . .
H2 H 0.577955 0.974995 0.635268 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5140(5) 0.7647(5) 0.67737(15) 0.0200(9) Uani 1 1 d . . . . .
C4 C 0.4365(5) 0.6070(5) 0.67161(15) 0.0187(9) Uani 1 1 d . . . . .
H4 H 0.427255 0.535011 0.702113 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3722(5) 0.5549(5) 0.62078(14) 0.0182(9) Uani 1 1 d . . . . .
C6 C 0.2905(5) 0.3887(5) 0.60996(15) 0.0172(9) Uani 1 1 d . . . . .
C7 C 0.2664(5) 0.2691(5) 0.64925(15) 0.0193(9) Uani 1 1 d . . . . .
H7 H 0.302131 0.291991 0.685843 0.023 Uiso 1 1 calc R U . . .
C8 C 0.1895(5) 0.1148(5) 0.63522(15) 0.0194(9) Uani 1 1 d . . . . .
C9 C 0.1394(5) 0.0838(5) 0.58119(16) 0.0240(10) Uani 1 1 d . . . . .
H9 H 0.087389 -0.021128 0.570409 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1672(5) 0.2091(5) 0.54376(16) 0.0238(10) Uani 1 1 d . . . . .
H10 H 0.132628 0.189047 0.506912 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5883(5) 0.8283(6) 0.73065(16) 0.0247(10) Uani 1 1 d . . . . .
C12 C 0.6607(5) 0.7593(6) 0.82165(16) 0.0328(11) Uani 1 1 d . . . . .
H12A H 0.770376 0.791368 0.816518 0.049 Uiso 1 1 calc R U . . .
H12B H 0.660585 0.660432 0.846289 0.049 Uiso 1 1 calc R U . . .
H12C H 0.606970 0.857559 0.836981 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1611(5) -0.0146(5) 0.67828(15) 0.0208(9) Uani 1 1 d . . . . .
C14 C 0.0034(6) -0.2535(5) 0.69887(16) 0.0316(11) Uani 1 1 d . . . . .
H14A H -0.074018 -0.333427 0.680798 0.047 Uiso 1 1 calc R U . . .
H14B H -0.043401 -0.196247 0.728772 0.047 Uiso 1 1 calc R U . . .
H14C H 0.098051 -0.317992 0.712854 0.047 Uiso 1 1 calc R U . . .
N2 N 0.1777(4) 0.4471(4) 0.43908(13) 0.0232(8) Uani 1 1 d . . . . .
O3 O 0.2559(4) 0.4272(4) 0.40036(12) 0.0435(9) Uani 1 1 d . . . . .
O4 O 0.0377(4) 0.4059(5) 0.43547(13) 0.0521(10) 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
Pd1 N1 2.002(3) . ?
Pd1 N2 2.006(3) . ?
Pd1 N3 2.037(3) . ?
Pd1 N4 2.043(3) . ?
O1 N1 1.218(5) . ?
O2 N1 1.221(4) . ?
O5 C11 1.200(5) . ?
O6 C11 1.333(5) . ?
O6 C12 1.456(4) . ?
O7 C13 1.202(4) . ?
O8 C13 1.326(5) . ?
O8 C14 1.453(5) . ?
N3 C1 1.338(5) . ?
N3 C5 1.364(5) . ?
N4 C10 1.338(5) . ?
N4 C6 1.358(4) . ?
C1 C2 1.376(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 C11 1.498(5) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.472(5) . ?
C6 C7 1.374(5) . ?
C7 C8 1.388(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(5) . ?
C8 C13 1.501(5) . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N2 O4 1.222(5) . ?
N2 O3 1.227(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 87.95(13) . . ?
N1 Pd1 N3 94.93(13) . . ?
N2 Pd1 N3 177.09(13) . . ?
N1 Pd1 N4 174.74(13) . . ?
N2 Pd1 N4 96.68(13) . . ?
N3 Pd1 N4 80.46(12) . . ?
C11 O6 C12 115.1(3) . . ?
C13 O8 C14 116.2(3) . . ?
O1 N1 O2 119.7(4) . . ?
O1 N1 Pd1 121.0(3) . . ?
O2 N1 Pd1 119.3(3) . . ?
C1 N3 C5 119.0(3) . . ?
C1 N3 Pd1 126.5(3) . . ?
C5 N3 Pd1 114.5(2) . . ?
C10 N4 C6 119.4(3) . . ?
C10 N4 Pd1 126.1(3) . . ?
C6 N4 Pd1 114.4(3) . . ?
N3 C1 C2 122.4(4) . . ?
N3 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 C11 118.6(4) . . ?
C4 C3 C11 122.5(4) . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N3 C5 C4 120.9(3) . . ?
N3 C5 C6 115.2(3) . . ?
C4 C5 C6 123.9(3) . . ?
N4 C6 C7 121.0(3) . . ?
N4 C6 C5 115.3(3) . . ?
C7 C6 C5 123.7(3) . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 119.0(4) . . ?
C7 C8 C13 119.6(3) . . ?
C9 C8 C13 121.3(3) . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N4 C10 C9 122.4(4) . . ?
N4 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O5 C11 O6 124.7(4) . . ?
O5 C11 C3 123.1(4) . . ?
O6 C11 C3 112.2(3) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.6(4) . . ?
O7 C13 C8 124.2(4) . . ?
O8 C13 C8 110.2(3) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 N2 O3 119.9(4) . . ?
O4 N2 Pd1 120.8(3) . . ?
O3 N2 Pd1 119.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N3 C1 C2 -1.6(6) . . . . ?
Pd1 N3 C1 C2 -179.7(3) . . . . ?
N3 C1 C2 C3 0.5(6) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C11 179.5(4) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C11 C3 C4 C5 -179.1(4) . . . . ?
C1 N3 C5 C4 2.0(6) . . . . ?
Pd1 N3 C5 C4 -179.7(3) . . . . ?
C1 N3 C5 C6 -178.0(4) . . . . ?
Pd1 N3 C5 C6 0.3(4) . . . . ?
C3 C4 C5 N3 -1.3(6) . . . . ?
C3 C4 C5 C6 178.7(4) . . . . ?
C10 N4 C6 C7 0.2(6) . . . . ?
Pd1 N4 C6 C7 177.1(3) . . . . ?
C10 N4 C6 C5 179.2(4) . . . . ?
Pd1 N4 C6 C5 -3.8(4) . . . . ?
N3 C5 C6 N4 2.3(5) . . . . ?
C4 C5 C6 N4 -177.6(4) . . . . ?
N3 C5 C6 C7 -178.7(4) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
N4 C6 C7 C8 -0.3(6) . . . . ?
C5 C6 C7 C8 -179.3(4) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C6 C7 C8 C13 -179.1(4) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C13 C8 C9 C10 179.1(4) . . . . ?
C6 N4 C10 C9 -0.3(6) . . . . ?
Pd1 N4 C10 C9 -176.8(3) . . . . ?
C8 C9 C10 N4 0.4(6) . . . . ?
C12 O6 C11 O5 -4.4(6) . . . . ?
C12 O6 C11 C3 174.5(3) . . . . ?
C2 C3 C11 O5 3.0(6) . . . . ?
C4 C3 C11 O5 -177.7(4) . . . . ?
C2 C3 C11 O6 -175.9(4) . . . . ?
C4 C3 C11 O6 3.3(6) . . . . ?
C14 O8 C13 O7 2.2(6) . . . . ?
C14 O8 C13 C8 -177.9(3) . . . . ?
C7 C8 C13 O7 -19.3(6) . . . . ?
C9 C8 C13 O7 161.1(4) . . . . ?
C7 C8 C13 O8 160.8(4) . . . . ?
C9 C8 C13 O8 -18.8(5) . . . . ?

_refine_diff_density_max         0.773
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.116


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_3h-470nm_150K
_database_code_depnum_ccdc_archive 'CCDC 2151957'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_3h-470nm_150K 
;
PROBLEM: Short Inter D...A Contact O4A ..N4 . 2.82 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4a and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5180(3)
_cell_length_b                   7.8123(3)
_cell_length_c                   24.9061(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.882(3)
_cell_angle_gamma                90
_cell_volume                     1653.58(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2533
_cell_measurement_theta_min      3.6670
_cell_measurement_theta_max      26.5450

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.91380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            6813
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.279
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3386
_reflns_number_gt                2432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+1.9145P] 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         3386
_refine_ls_number_parameters     266
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.30781(5) 0.54686(5) 0.50559(2) 0.03413(15) Uani 1 1 d . . . . .
O5 O 0.6417(5) 0.9755(4) 0.73269(14) 0.0461(10) Uani 1 1 d . . . . .
O6 O 0.5786(4) 0.7212(4) 0.76656(13) 0.0358(8) Uani 1 1 d . . . . .
O7 O 0.2318(4) -0.0055(4) 0.72288(12) 0.0321(8) Uani 1 1 d . . . . .
O8 O 0.0565(4) -0.1156(4) 0.66109(13) 0.0391(9) Uani 1 1 d . . . . .
N3 N 0.3937(4) 0.6547(5) 0.57524(14) 0.0268(8) Uani 1 1 d . . . . .
N4 N 0.2631(5) 0.3570(5) 0.55700(15) 0.0308(9) Uani 1 1 d . . . . .
C1 C 0.4666(6) 0.8061(6) 0.5800(2) 0.0340(11) Uani 1 1 d . . . . .
H1 H 0.476481 0.873576 0.548676 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5282(6) 0.8678(6) 0.62913(19) 0.0314(10) Uani 1 1 d . . . . .
H2 H 0.578621 0.976259 0.631536 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5150(5) 0.7687(6) 0.67465(18) 0.0265(9) Uani 1 1 d . . . . .
C4 C 0.4412(5) 0.6103(6) 0.66966(18) 0.0258(10) Uani 1 1 d . . . . .
H4 H 0.431754 0.539664 0.700315 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3821(5) 0.5575(6) 0.61968(17) 0.0247(9) Uani 1 1 d . . . . .
C6 C 0.3040(5) 0.3899(6) 0.60955(17) 0.0253(9) Uani 1 1 d . . . . .
C7 C 0.2750(5) 0.2747(6) 0.64928(18) 0.0264(10) Uani 1 1 d . . . . .
H7 H 0.306146 0.299409 0.685801 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1994(5) 0.1207(6) 0.63549(17) 0.0264(9) Uani 1 1 d . . . . .
C9 C 0.1572(6) 0.0889(6) 0.58189(18) 0.0345(11) Uani 1 1 d . . . . .
H9 H 0.104724 -0.014402 0.571483 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1915(6) 0.2075(6) 0.54375(19) 0.0362(12) Uani 1 1 d . . . . .
H10 H 0.164083 0.183543 0.506911 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5848(6) 0.8348(6) 0.72741(19) 0.0309(10) Uani 1 1 d . . . . .
C12 C 0.6556(6) 0.7700(7) 0.81814(19) 0.0420(13) Uani 1 1 d . . . . .
H12A H 0.763844 0.806018 0.813045 0.063 Uiso 1 1 calc R U . . .
H12B H 0.657025 0.672097 0.842752 0.063 Uiso 1 1 calc R U . . .
H12C H 0.598024 0.864957 0.833402 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1663(6) -0.0042(5) 0.67842(18) 0.0255(9) Uani 1 1 d . . . . .
C14 C 0.0088(7) -0.2410(6) 0.6998(2) 0.0426(14) Uani 1 1 d . . . . .
H14A H -0.068789 -0.318921 0.682169 0.064 Uiso 1 1 calc R U . . .
H14B H -0.037971 -0.182218 0.729566 0.064 Uiso 1 1 calc R U . . .
H14C H 0.100917 -0.306400 0.713666 0.064 Uiso 1 1 calc R U . . .
N1 N 0.3207(18) 0.757(2) 0.4593(6) 0.0484(15) Uani 0.299(6) 1 d D . P A 1
O1 O 0.3928(15) 0.7398(16) 0.4199(5) 0.0483(14) Uani 0.299(6) 1 d D . P A 1
O2 O 0.255(2) 0.8888(19) 0.4692(6) 0.0492(15) Uani 0.299(6) 1 d D . P A 1
N1A N 0.2961(9) 0.8706(9) 0.4499(3) 0.0484(15) Uani 0.701(6) 1 d D . P A 2
O1A O 0.3803(7) 0.7355(8) 0.4563(2) 0.0483(14) Uani 0.701(6) 1 d D . P A 2
O2A O 0.1745(7) 0.8658(7) 0.4762(2) 0.0492(15) Uani 0.701(6) 1 d D . P A 2
N2 N 0.1783(15) 0.4545(17) 0.4409(5) 0.0501(15) Uani 0.326(5) 1 d D . P A 3
O3 O 0.2529(13) 0.4386(17) 0.4018(4) 0.0549(14) Uani 0.326(5) 1 d D . P A 3
O4 O 0.0403(14) 0.4266(19) 0.4403(6) 0.0612(18) Uani 0.326(5) 1 d D . P A 3
N2A N 0.1286(8) 0.4053(9) 0.4141(3) 0.0501(15) Uani 0.674(5) 1 d D . P A 4
O3A O 0.2616(6) 0.3943(8) 0.4400(2) 0.0549(14) Uani 0.674(5) 1 d D . P A 4
O4A O 0.0433(7) 0.5202(9) 0.4292(3) 0.0612(18) Uani 0.674(5) 1 d D . P A 4


_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
Pd1 N4 2.013(4) . ?
Pd1 N1 2.014(15) . ?
Pd1 N3 2.021(4) . ?
Pd1 N2 2.023(13) . ?
Pd1 O3A 2.039(6) . ?
Pd1 O1A 2.040(6) . ?
O5 C11 1.205(5) . ?
O6 C11 1.322(6) . ?
O6 C12 1.454(5) . ?
O7 C13 1.206(5) . ?
O8 C13 1.328(5) . ?
O8 C14 1.451(6) . ?
N3 C1 1.338(6) . ?
N3 C5 1.352(5) . ?
N4 C10 1.348(6) . ?
N4 C6 1.356(5) . ?
C1 C2 1.384(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(6) . ?
C3 C11 1.497(6) . ?
C4 C5 1.374(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.482(6) . ?
C6 C7 1.373(6) . ?
C7 C8 1.396(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(6) . ?
C8 C13 1.489(6) . ?
C9 C10 1.373(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.200(9) . ?
N1 O2 1.205(9) . ?
N1A O2A 1.263(7) . ?
N1A O1A 1.280(7) . ?
N2 O4 1.195(9) . ?
N2 O3 1.205(9) . ?
N2A O4A 1.231(7) . ?
N2A O3A 1.268(7) . ?

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
N4 Pd1 N1 170.1(4) . . ?
N4 Pd1 N3 80.46(15) . . ?
N1 Pd1 N3 96.9(5) . . ?
N4 Pd1 N2 97.3(4) . . ?
N3 Pd1 N2 168.1(4) . . ?
N4 Pd1 O3A 92.6(2) . . ?
N3 Pd1 O3A 166.10(19) . . ?
N4 Pd1 O1A 173.3(2) . . ?
N3 Pd1 O1A 96.2(2) . . ?
C11 O6 C12 115.9(4) . . ?
C13 O8 C14 116.7(3) . . ?
C1 N3 C5 118.9(4) . . ?
C1 N3 Pd1 125.7(3) . . ?
C5 N3 Pd1 115.2(3) . . ?
C10 N4 C6 118.9(4) . . ?
C10 N4 Pd1 125.8(3) . . ?
C6 N4 Pd1 115.3(3) . . ?
N3 C1 C2 122.1(4) . . ?
N3 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 C11 118.5(4) . . ?
C4 C3 C11 122.4(4) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N3 C5 C4 122.0(4) . . ?
N3 C5 C6 114.4(4) . . ?
C4 C5 C6 123.5(4) . . ?
N4 C6 C7 121.6(4) . . ?
N4 C6 C5 114.5(4) . . ?
C7 C6 C5 123.9(4) . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 C13 121.8(4) . . ?
C7 C8 C13 119.7(4) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N4 C10 C9 122.0(4) . . ?
N4 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O5 C11 O6 124.6(4) . . ?
O5 C11 C3 122.9(5) . . ?
O6 C11 C3 112.5(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.4(4) . . ?
O7 C13 C8 124.5(4) . . ?
O8 C13 C8 111.1(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 122.3(13) . . ?
O1 N1 Pd1 115.3(10) . . ?
O2 N1 Pd1 122.3(11) . . ?
O2A N1A O1A 112.5(6) . . ?
N1A O1A Pd1 118.8(5) . . ?
O4 N2 O3 122.9(12) . . ?
O4 N2 Pd1 123.9(10) . . ?
O3 N2 Pd1 113.1(10) . . ?
O4A N2A O3A 114.8(7) . . ?
N2A O3A Pd1 119.0(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
C5 N3 C1 C2 -1.1(7) . . . . ?
Pd1 N3 C1 C2 -177.2(4) . . . . ?
N3 C1 C2 C3 0.6(7) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C11 178.8(4) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C11 C3 C4 C5 -179.0(4) . . . . ?
C1 N3 C5 C4 0.8(7) . . . . ?
Pd1 N3 C5 C4 177.2(4) . . . . ?
C1 N3 C5 C6 -178.1(4) . . . . ?
Pd1 N3 C5 C6 -1.6(5) . . . . ?
C3 C4 C5 N3 0.1(7) . . . . ?
C3 C4 C5 C6 178.8(4) . . . . ?
C10 N4 C6 C7 0.3(7) . . . . ?
Pd1 N4 C6 C7 177.6(3) . . . . ?
C10 N4 C6 C5 179.9(4) . . . . ?
Pd1 N4 C6 C5 -2.9(5) . . . . ?
N3 C5 C6 N4 3.0(6) . . . . ?
C4 C5 C6 N4 -175.9(4) . . . . ?
N3 C5 C6 C7 -177.5(4) . . . . ?
C4 C5 C6 C7 3.7(7) . . . . ?
N4 C6 C7 C8 -1.0(7) . . . . ?
C5 C6 C7 C8 179.5(4) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C6 C7 C8 C13 -179.5(4) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C13 C8 C9 C10 -179.4(5) . . . . ?
C6 N4 C10 C9 0.9(8) . . . . ?
Pd1 N4 C10 C9 -176.1(4) . . . . ?
C8 C9 C10 N4 -1.3(8) . . . . ?
C12 O6 C11 O5 -3.9(7) . . . . ?
C12 O6 C11 C3 175.1(4) . . . . ?
C2 C3 C11 O5 5.5(7) . . . . ?
C4 C3 C11 O5 -176.1(5) . . . . ?
C2 C3 C11 O6 -173.5(4) . . . . ?
C4 C3 C11 O6 4.9(7) . . . . ?
C14 O8 C13 O7 3.1(7) . . . . ?
C14 O8 C13 C8 -177.8(4) . . . . ?
C9 C8 C13 O7 160.8(5) . . . . ?
C7 C8 C13 O7 -19.2(7) . . . . ?
C9 C8 C13 O8 -18.4(6) . . . . ?
C7 C8 C13 O8 161.6(4) . . . . ?
O2A N1A O1A Pd1 -0.3(9) . . . . ?
O4A N2A O3A Pd1 5.7(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1^a 0.95 2.67 3.198(16) 115.4 . yes
C1 H1 O1A^b 0.95 2.62 3.166(8) 116.9 . yes
C2 H2 O1^a 0.95 2.58 3.384(14) 142.4 3_676 yes
C2 H2 N1A^b 0.95 2.64 3.270(8) 124.0 3_676 yes
C4 H4 O7 0.95 2.47 3.269(6) 142.1 2_556 yes
C9 H9 O2A^b 0.95 2.65 3.168(8) 114.4 1_545 yes
C10 H10 O2^a 0.95 2.62 3.174(14) 117.3 1_545 yes
C10 H10 O2A^b 0.95 2.60 3.153(7) 117.4 1_545 yes
C10 H10 N2^c 0.95 2.69 3.202(13) 114.6 . yes
C10 H10 O4^c 0.95 2.69 3.283(17) 121.1 . yes
C10 H10 O3A^d 0.95 2.52 3.062(8) 116.0 . yes
C12 H12C O3^c 0.98 2.59 3.158(13) 117.3 4_676 yes
C12 H12C O4A^d 0.98 2.62 3.408(9) 137.5 4_676 yes
C14 H14A O3^c 0.98 2.69 3.603(13) 154.4 3_556 yes
C14 H14A N2A^d 0.98 2.51 3.257(8) 133.0 3_556 yes
C14 H14C O7 0.98 2.58 3.506(6) 158.1 2_546 yes

_refine_diff_density_max         0.977
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.113


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_2h-470nm_150K
_database_code_depnum_ccdc_archive 'CCDC 2151956'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_2h-470nm_150K 
;
PROBLEM: Short Inter D...A Contact O4A ..N4 . 2.80 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4a and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5132(3)
_cell_length_b                   7.8036(3)
_cell_length_c                   24.9137(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.876(3)
_cell_angle_gamma                90
_cell_volume                     1651.32(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2540
_cell_measurement_theta_min      3.6080
_cell_measurement_theta_max      27.1230

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.179
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.91695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            6853
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.278
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3380
_reflns_number_gt                2470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+2.6296P] 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         3380
_refine_ls_number_parameters     266
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.023
_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
Pd1 Pd 0.30564(5) 0.54755(5) 0.50582(2) 0.03493(15) Uani 1 1 d . . . . .
O5 O 0.6424(5) 0.9738(4) 0.73303(14) 0.0472(10) Uani 1 1 d . . . . .
O6 O 0.5782(4) 0.7193(4) 0.76697(12) 0.0343(8) Uani 1 1 d . . . . .
O7 O 0.2317(4) -0.0076(4) 0.72282(12) 0.0318(8) Uani 1 1 d . . . . .
O8 O 0.0563(4) -0.1175(4) 0.66116(12) 0.0377(9) Uani 1 1 d . . . . .
N3 N 0.3932(4) 0.6539(5) 0.57548(14) 0.0274(8) Uani 1 1 d . . . . .
N4 N 0.2611(5) 0.3563(5) 0.55712(14) 0.0308(9) Uani 1 1 d . . . . .
C1 C 0.4666(6) 0.8058(6) 0.58060(19) 0.0333(11) Uani 1 1 d . . . . .
H1 H 0.476210 0.873910 0.549383 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5288(6) 0.8669(6) 0.62960(19) 0.0317(10) Uani 1 1 d . . . . .
H2 H 0.579759 0.975155 0.632137 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5151(5) 0.7668(6) 0.67485(18) 0.0274(9) Uani 1 1 d . . . . .
C4 C 0.4407(5) 0.6092(6) 0.66994(17) 0.0246(9) Uani 1 1 d . . . . .
H4 H 0.430899 0.538829 0.700649 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3810(5) 0.5556(6) 0.61967(17) 0.0238(9) Uani 1 1 d . . . . .
C6 C 0.3027(5) 0.3885(6) 0.60971(17) 0.0247(9) Uani 1 1 d . . . . .
C7 C 0.2744(5) 0.2721(6) 0.64928(17) 0.0250(9) Uani 1 1 d . . . . .
H7 H 0.306021 0.296075 0.685807 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1991(5) 0.1193(6) 0.63534(17) 0.0267(10) Uani 1 1 d . . . . .
C9 C 0.1559(6) 0.0877(6) 0.58175(18) 0.0338(11) Uani 1 1 d . . . . .
H9 H 0.103263 -0.015694 0.571386 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1897(6) 0.2072(6) 0.54350(19) 0.0364(12) Uani 1 1 d . . . . .
H10 H 0.162007 0.183788 0.506652 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5854(5) 0.8332(6) 0.72774(19) 0.0302(10) Uani 1 1 d . . . . .
C12 C 0.6561(6) 0.7673(7) 0.81845(19) 0.0419(13) Uani 1 1 d . . . . .
H12A H 0.765469 0.799143 0.813414 0.063 Uiso 1 1 calc R U . . .
H12B H 0.654242 0.670112 0.843321 0.063 Uiso 1 1 calc R U . . .
H12C H 0.601116 0.864871 0.833338 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1659(6) -0.0067(5) 0.67822(18) 0.0262(9) Uani 1 1 d . . . . .
C14 C 0.0090(7) -0.2438(6) 0.6998(2) 0.0421(13) Uani 1 1 d . . . . .
H14A H -0.066713 -0.323473 0.682021 0.063 Uiso 1 1 calc R U . . .
H14B H -0.039862 -0.185660 0.729321 0.063 Uiso 1 1 calc R U . . .
H14C H 0.101797 -0.307468 0.714208 0.063 Uiso 1 1 calc R U . . .
N1 N 0.3199(16) 0.7573(18) 0.4600(5) 0.0482(16) Uani 0.353(6) 1 d D . P A 1
O1 O 0.3941(13) 0.7433(14) 0.4205(4) 0.0490(14) Uani 0.353(6) 1 d D . P A 1
O2 O 0.2492(18) 0.8873(16) 0.4687(6) 0.0537(16) Uani 0.353(6) 1 d D . P A 1
N1A N 0.2975(9) 0.8712(10) 0.4508(3) 0.0482(16) Uani 0.647(6) 1 d D . P A 2
O1A O 0.3818(8) 0.7368(9) 0.4569(3) 0.0490(14) Uani 0.647(6) 1 d D . P A 2
O2A O 0.1740(8) 0.8662(8) 0.4762(3) 0.0537(16) Uani 0.647(6) 1 d D . P A 2
N2 N 0.1787(14) 0.4529(15) 0.4408(4) 0.0480(15) Uani 0.379(5) 1 d D . P A 3
O3 O 0.2524(11) 0.4377(15) 0.4009(4) 0.0592(16) Uani 0.379(5) 1 d D . P A 3
O4 O 0.0404(12) 0.4228(16) 0.4394(6) 0.0627(18) Uani 0.379(5) 1 d D . P A 3
N2A N 0.1293(9) 0.4073(10) 0.4144(3) 0.0480(15) Uani 0.621(5) 1 d D . P A 4
O3A O 0.2608(7) 0.3949(10) 0.4403(2) 0.0592(16) Uani 0.621(5) 1 d D . P A 4
O4A O 0.0439(8) 0.5236(10) 0.4291(3) 0.0627(18) Uani 0.621(5) 1 d D . P A 4


_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
Pd1 N1 2.004(14) . ?
Pd1 N4 2.018(4) . ?
Pd1 N3 2.020(4) . ?
Pd1 N2 2.026(11) . ?
Pd1 O3A 2.035(6) . ?
Pd1 O1A 2.048(7) . ?
O5 C11 1.203(5) . ?
O6 C11 1.325(6) . ?
O6 C12 1.452(5) . ?
O7 C13 1.211(5) . ?
O8 C13 1.320(5) . ?
O8 C14 1.454(5) . ?
N3 C1 1.343(6) . ?
N3 C5 1.352(5) . ?
N4 C10 1.345(6) . ?
N4 C6 1.357(5) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(6) . ?
C3 C11 1.502(6) . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.478(6) . ?
C6 C7 1.374(6) . ?
C7 C8 1.387(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(6) . ?
C8 C13 1.493(6) . ?
C9 C10 1.378(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O2 1.206(9) . ?
N1 O1 1.210(9) . ?
N1A O2A 1.264(7) . ?
N1A O1A 1.275(7) . ?
N2 O4 1.199(9) . ?
N2 O3 1.215(8) . ?
N2A O4A 1.233(7) . ?
N2A O3A 1.258(7) . ?

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
N1 Pd1 N4 170.5(4) . . ?
N1 Pd1 N3 96.9(4) . . ?
N4 Pd1 N3 80.44(15) . . ?
N4 Pd1 N2 97.1(3) . . ?
N3 Pd1 N2 169.4(3) . . ?
N4 Pd1 O3A 92.4(2) . . ?
N3 Pd1 O3A 165.3(2) . . ?
N4 Pd1 O1A 172.4(2) . . ?
N3 Pd1 O1A 95.9(2) . . ?
C11 O6 C12 115.9(4) . . ?
C13 O8 C14 116.9(3) . . ?
C1 N3 C5 119.0(4) . . ?
C1 N3 Pd1 125.9(3) . . ?
C5 N3 Pd1 115.0(3) . . ?
C10 N4 C6 119.2(4) . . ?
C10 N4 Pd1 125.5(3) . . ?
C6 N4 Pd1 115.2(3) . . ?
N3 C1 C2 122.4(4) . . ?
N3 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 C11 118.0(4) . . ?
C4 C3 C11 122.4(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N3 C5 C4 121.4(4) . . ?
N3 C5 C6 115.0(4) . . ?
C4 C5 C6 123.6(4) . . ?
N4 C6 C7 121.5(4) . . ?
N4 C6 C5 114.3(4) . . ?
C7 C6 C5 124.2(4) . . ?
C6 C7 C8 119.3(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 C13 121.5(4) . . ?
C7 C8 C13 119.6(4) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N4 C10 C9 121.5(4) . . ?
N4 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
O5 C11 O6 124.7(4) . . ?
O5 C11 C3 123.0(5) . . ?
O6 C11 C3 112.3(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.4(4) . . ?
O7 C13 C8 124.2(4) . . ?
O8 C13 C8 111.4(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 N1 O1 121.1(12) . . ?
O2 N1 Pd1 122.3(10) . . ?
O1 N1 Pd1 116.4(9) . . ?
O2A N1A O1A 113.3(7) . . ?
N1A O1A Pd1 117.8(5) . . ?
O4 N2 O3 121.1(11) . . ?
O4 N2 Pd1 124.4(9) . . ?
O3 N2 Pd1 114.4(9) . . ?
O4A N2A O3A 115.2(7) . . ?
N2A O3A Pd1 118.6(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
C5 N3 C1 C2 -0.8(7) . . . . ?
Pd1 N3 C1 C2 -177.4(4) . . . . ?
N3 C1 C2 C3 0.3(7) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C11 179.0(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C11 C3 C4 C5 -179.0(4) . . . . ?
C1 N3 C5 C4 0.8(7) . . . . ?
Pd1 N3 C5 C4 177.7(3) . . . . ?
C1 N3 C5 C6 -178.2(4) . . . . ?
Pd1 N3 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 N3 -0.2(7) . . . . ?
C3 C4 C5 C6 178.6(4) . . . . ?
C10 N4 C6 C7 0.3(7) . . . . ?
Pd1 N4 C6 C7 177.8(3) . . . . ?
C10 N4 C6 C5 179.6(4) . . . . ?
Pd1 N4 C6 C5 -2.9(5) . . . . ?
N3 C5 C6 N4 2.7(6) . . . . ?
C4 C5 C6 N4 -176.2(4) . . . . ?
N3 C5 C6 C7 -178.0(4) . . . . ?
C4 C5 C6 C7 3.1(7) . . . . ?
N4 C6 C7 C8 -1.1(7) . . . . ?
C5 C6 C7 C8 179.6(4) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C6 C7 C8 C13 -179.1(4) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C13 C8 C9 C10 -179.6(5) . . . . ?
C6 N4 C10 C9 1.0(8) . . . . ?
Pd1 N4 C10 C9 -176.2(4) . . . . ?
C8 C9 C10 N4 -1.4(8) . . . . ?
C12 O6 C11 O5 -4.7(7) . . . . ?
C12 O6 C11 C3 174.7(4) . . . . ?
C2 C3 C11 O5 5.6(7) . . . . ?
C4 C3 C11 O5 -175.7(5) . . . . ?
C2 C3 C11 O6 -173.9(4) . . . . ?
C4 C3 C11 O6 4.8(6) . . . . ?
C14 O8 C13 O7 2.5(7) . . . . ?
C14 O8 C13 C8 -177.9(4) . . . . ?
C9 C8 C13 O7 161.3(5) . . . . ?
C7 C8 C13 O7 -18.9(7) . . . . ?
C9 C8 C13 O8 -18.3(6) . . . . ?
C7 C8 C13 O8 161.5(4) . . . . ?
O2A N1A O1A Pd1 -0.9(9) . . . . ?
O4A N2A O3A Pd1 5.9(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1^a 0.95 2.68 3.197(14) 115.2 . yes
C1 H1 O1A^b 0.95 2.62 3.164(8) 117.0 . yes
C2 H2 O1^a 0.95 2.58 3.370(12) 141.2 3_676 yes
C2 H2 N1A^b 0.95 2.66 3.282(9) 123.4 3_676 yes
C4 H4 O7 0.95 2.46 3.264(6) 142.6 2_556 yes
C9 H9 O2A^b 0.95 2.65 3.159(8) 114.0 1_545 yes
C10 H10 O2^a 0.95 2.63 3.176(13) 117.4 1_545 yes
C10 H10 O2A^b 0.95 2.60 3.143(8) 117.0 1_545 yes
C10 H10 N2^c 0.95 2.67 3.194(12) 115.0 . yes
C10 H10 O4^c 0.95 2.67 3.276(15) 122.2 . yes
C10 H10 O3A^d 0.95 2.52 3.054(8) 115.9 . yes
C12 H12C O3^c 0.98 2.56 3.157(12) 119.0 4_676 yes
C12 H12C O4A^d 0.98 2.62 3.396(10) 136.6 4_676 yes
C14 H14A O3^c 0.98 2.67 3.576(11) 154.1 3_556 yes
C14 H14A N2A^d 0.98 2.51 3.265(9) 133.5 3_556 yes
C14 H14C O7 0.98 2.57 3.499(6) 158.2 2_546 yes

_refine_diff_density_max         0.880
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.112


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_1h-470nm_150K
_database_code_depnum_ccdc_archive 'CCDC 2151955'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_1h-470nm_150K 
;
PROBLEM: Short Inter D...A Contact O4A ..N4 . 2.80 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4a and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place, and of the ~50:50 disorder occupancy.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5069(4)
_cell_length_b                   7.7879(3)
_cell_length_c                   24.9206(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.898(4)
_cell_angle_gamma                90
_cell_volume                     1647.19(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2386
_cell_measurement_theta_min      3.6690
_cell_measurement_theta_max      26.4940

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.182
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.91836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            6784
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.277
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3369
_reflns_number_gt                2378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+2.2745P] 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         3369
_refine_ls_number_parameters     266
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.021
_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
Pd1 Pd 0.30167(6) 0.54891(5) 0.50619(2) 0.03567(17) Uani 1 1 d . . . . .
O5 O 0.6439(5) 0.9706(5) 0.73373(15) 0.0464(10) Uani 1 1 d . . . . .
O6 O 0.5780(4) 0.7163(4) 0.76757(13) 0.0338(8) Uani 1 1 d . . . . .
O7 O 0.2316(4) -0.0111(4) 0.72255(13) 0.0301(8) Uani 1 1 d . . . . .
O8 O 0.0561(4) -0.1212(4) 0.66070(13) 0.0372(9) Uani 1 1 d . . . . .
N3 N 0.3926(5) 0.6542(5) 0.57580(15) 0.0284(9) Uani 1 1 d . . . . .
N4 N 0.2588(5) 0.3552(5) 0.55740(15) 0.0289(9) Uani 1 1 d . . . . .
C1 C 0.4673(6) 0.8058(6) 0.5810(2) 0.0341(12) Uani 1 1 d . . . . .
H1 H 0.478014 0.874448 0.549931 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5291(6) 0.8646(7) 0.6303(2) 0.0317(11) Uani 1 1 d . . . . .
H2 H 0.580688 0.972771 0.633097 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5152(6) 0.7649(6) 0.6755(2) 0.0271(10) Uani 1 1 d . . . . .
C4 C 0.4399(6) 0.6075(6) 0.67025(19) 0.0266(10) Uani 1 1 d . . . . .
H4 H 0.429000 0.537013 0.700881 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3807(6) 0.5540(6) 0.61979(19) 0.0257(10) Uani 1 1 d . . . . .
C6 C 0.3010(6) 0.3877(6) 0.60976(19) 0.0259(10) Uani 1 1 d . . . . .
C7 C 0.2730(6) 0.2700(6) 0.64936(19) 0.0254(10) Uani 1 1 d . . . . .
H7 H 0.304732 0.293506 0.685918 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1977(6) 0.1165(6) 0.63505(19) 0.0271(10) Uani 1 1 d . . . . .
C9 C 0.1541(6) 0.0852(7) 0.5817(2) 0.0329(12) Uani 1 1 d . . . . .
H9 H 0.101916 -0.018546 0.571138 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1872(7) 0.2069(7) 0.5437(2) 0.0359(13) Uani 1 1 d . . . . .
H10 H 0.158362 0.184683 0.506866 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5859(6) 0.8299(7) 0.7283(2) 0.0298(10) Uani 1 1 d . . . . .
C12 C 0.6566(7) 0.7623(7) 0.8189(2) 0.0408(14) Uani 1 1 d . . . . .
H12A H 0.766080 0.793938 0.813786 0.061 Uiso 1 1 calc R U . . .
H12B H 0.654709 0.664242 0.843488 0.061 Uiso 1 1 calc R U . . .
H12C H 0.602240 0.859910 0.834177 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1653(6) -0.0099(6) 0.6780(2) 0.0277(10) Uani 1 1 d . . . . .
C14 C 0.0090(7) -0.2475(7) 0.6999(2) 0.0430(15) Uani 1 1 d . . . . .
H14A H -0.069504 -0.325402 0.682601 0.065 Uiso 1 1 calc R U . . .
H14B H -0.036504 -0.188300 0.729861 0.065 Uiso 1 1 calc R U . . .
H14C H 0.101440 -0.313491 0.713412 0.065 Uiso 1 1 calc R U . . .
N1 N 0.3192(14) 0.7585(15) 0.4612(4) 0.0460(18) Uani 0.453(6) 1 d D . P A 1
O1 O 0.3976(11) 0.7484(12) 0.4225(3) 0.0531(17) Uani 0.453(6) 1 d D . P A 1
O2 O 0.2461(14) 0.8888(14) 0.4689(5) 0.0557(19) Uani 0.453(6) 1 d D . P A 1
N1A N 0.2996(11) 0.8745(12) 0.4510(4) 0.0460(18) Uani 0.547(6) 1 d D . P A 2
O1A O 0.3825(10) 0.7389(12) 0.4576(4) 0.0531(17) Uani 0.547(6) 1 d D . P A 2
O2A O 0.1727(10) 0.8677(11) 0.4751(4) 0.0557(19) Uani 0.547(6) 1 d D . P A 2
N2 N 0.1773(12) 0.4518(13) 0.4406(4) 0.0477(16) Uani 0.478(5) 1 d D . P A 3
O3 O 0.2511(10) 0.4355(14) 0.4011(3) 0.0627(18) Uani 0.478(5) 1 d D . P A 3
O4 O 0.0397(10) 0.4216(14) 0.4396(4) 0.0584(19) Uani 0.478(5) 1 d D . P A 3
N2A N 0.1301(11) 0.4061(12) 0.4142(3) 0.0477(16) Uani 0.522(5) 1 d D . P A 4
O3A O 0.2607(9) 0.3927(13) 0.4409(3) 0.0627(18) Uani 0.522(5) 1 d D . P A 4
O4A O 0.0469(9) 0.5282(12) 0.4278(4) 0.0584(19) Uani 0.522(5) 1 d D . P A 4


_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
Pd1 N1 1.992(12) . ?
Pd1 N3 2.024(4) . ?
Pd1 N4 2.025(4) . ?
Pd1 N2 2.031(10) . ?
Pd1 O3A 2.043(9) . ?
Pd1 O1A 2.059(9) . ?
O5 C11 1.205(6) . ?
O6 C11 1.324(6) . ?
O6 C12 1.448(5) . ?
O7 C13 1.211(5) . ?
O8 C13 1.321(6) . ?
O8 C14 1.461(6) . ?
N3 C1 1.343(6) . ?
N3 C5 1.355(6) . ?
N4 C10 1.339(6) . ?
N4 C6 1.354(6) . ?
C1 C2 1.382(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(7) . ?
C3 C11 1.498(7) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.475(7) . ?
C6 C7 1.379(7) . ?
C7 C8 1.392(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(7) . ?
C8 C13 1.493(7) . ?
C9 C10 1.381(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.211(9) . ?
N1 O2 1.212(9) . ?
N1A O2A 1.272(8) . ?
N1A O1A 1.274(8) . ?
N2 O4 1.193(8) . ?
N2 O3 1.211(8) . ?
N2A O4A 1.246(8) . ?
N2A O3A 1.259(8) . ?

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
N1 Pd1 N3 96.4(4) . . ?
N1 Pd1 N4 171.5(3) . . ?
N3 Pd1 N4 80.59(16) . . ?
N3 Pd1 N2 171.1(3) . . ?
N4 Pd1 N2 97.1(3) . . ?
N3 Pd1 O3A 163.5(2) . . ?
N4 Pd1 O3A 91.7(3) . . ?
N3 Pd1 O1A 95.1(3) . . ?
N4 Pd1 O1A 170.9(3) . . ?
C11 O6 C12 116.3(4) . . ?
C13 O8 C14 116.3(4) . . ?
C1 N3 C5 119.3(4) . . ?
C1 N3 Pd1 126.1(3) . . ?
C5 N3 Pd1 114.5(3) . . ?
C10 N4 C6 119.5(4) . . ?
C10 N4 Pd1 125.5(3) . . ?
C6 N4 Pd1 114.9(3) . . ?
N3 C1 C2 121.7(5) . . ?
N3 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 C11 118.4(5) . . ?
C4 C3 C11 122.5(5) . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N3 C5 C4 121.2(5) . . ?
N3 C5 C6 115.3(4) . . ?
C4 C5 C6 123.5(4) . . ?
N4 C6 C7 121.2(5) . . ?
N4 C6 C5 114.6(4) . . ?
C7 C6 C5 124.2(4) . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 C13 121.6(5) . . ?
C7 C8 C13 119.1(4) . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N4 C10 C9 121.9(4) . . ?
N4 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O5 C11 O6 124.4(5) . . ?
O5 C11 C3 122.9(5) . . ?
O6 C11 C3 112.7(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.6(5) . . ?
O7 C13 C8 124.4(5) . . ?
O8 C13 C8 111.0(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 119.7(11) . . ?
O1 N1 Pd1 117.4(8) . . ?
O2 N1 Pd1 122.6(8) . . ?
O2A N1A O1A 112.7(8) . . ?
N1A O1A Pd1 117.8(6) . . ?
O4 N2 O3 121.6(10) . . ?
O4 N2 Pd1 123.2(8) . . ?
O3 N2 Pd1 115.1(8) . . ?
O4A N2A O3A 114.7(8) . . ?
N2A O3A Pd1 117.9(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
C5 N3 C1 C2 -1.7(8) . . . . ?
Pd1 N3 C1 C2 -178.2(4) . . . . ?
N3 C1 C2 C3 0.6(8) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C1 C2 C3 C11 178.8(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C11 C3 C4 C5 -178.5(5) . . . . ?
C1 N3 C5 C4 2.0(7) . . . . ?
Pd1 N3 C5 C4 179.0(4) . . . . ?
C1 N3 C5 C6 -178.2(5) . . . . ?
Pd1 N3 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 N3 -1.2(7) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
C10 N4 C6 C7 0.6(8) . . . . ?
Pd1 N4 C6 C7 177.4(4) . . . . ?
C10 N4 C6 C5 179.2(5) . . . . ?
Pd1 N4 C6 C5 -4.0(6) . . . . ?
N3 C5 C6 N4 3.5(6) . . . . ?
C4 C5 C6 N4 -176.7(5) . . . . ?
N3 C5 C6 C7 -178.0(5) . . . . ?
C4 C5 C6 C7 1.8(8) . . . . ?
N4 C6 C7 C8 -1.0(8) . . . . ?
C5 C6 C7 C8 -179.5(5) . . . . ?
C6 C7 C8 C9 0.5(8) . . . . ?
C6 C7 C8 C13 -179.1(5) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C13 C8 C9 C10 180.0(5) . . . . ?
C6 N4 C10 C9 0.3(8) . . . . ?
Pd1 N4 C10 C9 -176.1(4) . . . . ?
C8 C9 C10 N4 -0.8(9) . . . . ?
C12 O6 C11 O5 -5.2(8) . . . . ?
C12 O6 C11 C3 174.4(4) . . . . ?
C2 C3 C11 O5 5.6(8) . . . . ?
C4 C3 C11 O5 -175.8(5) . . . . ?
C2 C3 C11 O6 -174.0(5) . . . . ?
C4 C3 C11 O6 4.5(7) . . . . ?
C14 O8 C13 O7 3.2(8) . . . . ?
C14 O8 C13 C8 -177.5(4) . . . . ?
C9 C8 C13 O7 161.4(5) . . . . ?
C7 C8 C13 O7 -19.1(8) . . . . ?
C9 C8 C13 O8 -17.9(7) . . . . ?
C7 C8 C13 O8 161.6(5) . . . . ?
O2A N1A O1A Pd1 -2.2(11) . . . . ?
O4A N2A O3A Pd1 7.6(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1^a 0.95 2.67 3.181(13) 114.4 . yes
C1 H1 O1A^b 0.95 2.61 3.153(11) 116.7 . yes
C2 H2 O1^a 0.95 2.59 3.364(11) 138.9 3_676 yes
C2 H2 N1A^b 0.95 2.67 3.281(10) 122.4 3_676 yes
C4 H4 O7 0.95 2.45 3.263(6) 143.6 2_556 yes
C9 H9 O2A^b 0.95 2.66 3.162(11) 113.7 1_545 yes
C10 H10 O2^a 0.95 2.62 3.161(12) 116.6 1_545 yes
C10 H10 O2A^b 0.95 2.60 3.144(11) 116.9 1_545 yes
C10 H10 N2^c 0.95 2.67 3.197(11) 115.7 . yes
C10 H10 O4^c 0.95 2.65 3.265(12) 123.2 . yes
C10 H10 O3A^d 0.95 2.51 3.045(10) 116.0 . yes
C12 H12C O3^c 0.98 2.58 3.186(11) 120.5 4_676 yes
C12 H12C O4A^d 0.98 2.56 3.352(12) 137.5 4_676 yes
C14 H14A O3^c 0.98 2.65 3.551(11) 152.7 3_556 yes
C14 H14A N2A^d 0.98 2.51 3.248(10) 131.7 3_556 yes
C14 H14C O7 0.98 2.57 3.499(6) 157.4 2_546 yes

_refine_diff_density_max         1.077
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.116


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_4h-470nm_150K
_database_code_depnum_ccdc_archive 'CCDC 2151958'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_4h-470nm_150K 
;
PROBLEM: Short Inter D...A Contact O4A ..N4 . 2.82 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4a and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5145(3)
_cell_length_b                   7.8127(3)
_cell_length_c                   24.8999(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.874(3)
_cell_angle_gamma                90
_cell_volume                     1652.59(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3036
_cell_measurement_theta_min      3.6070
_cell_measurement_theta_max      27.9080

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.178
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.89828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            6854
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.280
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3383
_reflns_number_gt                2614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+3.2420P] 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         3383
_refine_ls_number_parameters     266
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.015
_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
Pd1 Pd 0.30831(4) 0.54668(4) 0.50556(2) 0.03330(13) Uani 1 1 d . . . . .
O5 O 0.6415(4) 0.9759(4) 0.73276(13) 0.0457(8) Uani 1 1 d . . . . .
O6 O 0.5786(4) 0.7212(4) 0.76668(11) 0.0348(7) Uani 1 1 d . . . . .
O7 O 0.2316(3) -0.0046(4) 0.72292(11) 0.0325(7) Uani 1 1 d . . . . .
O8 O 0.0561(4) -0.1148(4) 0.66110(11) 0.0382(8) Uani 1 1 d . . . . .
N3 N 0.3941(4) 0.6549(4) 0.57510(13) 0.0271(7) Uani 1 1 d . . . . .
N4 N 0.2630(4) 0.3568(4) 0.55704(13) 0.0283(7) Uani 1 1 d . . . . .
C1 C 0.4669(5) 0.8067(5) 0.58002(17) 0.0325(9) Uani 1 1 d . . . . .
H1 H 0.476454 0.874385 0.548719 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5285(5) 0.8681(5) 0.62904(17) 0.0307(9) Uani 1 1 d . . . . .
H2 H 0.579080 0.976496 0.631407 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5155(5) 0.7692(5) 0.67465(16) 0.0272(8) Uani 1 1 d . . . . .
C4 C 0.4412(5) 0.6111(5) 0.66960(16) 0.0255(8) Uani 1 1 d . . . . .
H4 H 0.431437 0.541140 0.700404 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3814(5) 0.5561(5) 0.61950(15) 0.0244(8) Uani 1 1 d . . . . .
C6 C 0.3042(5) 0.3896(5) 0.60978(15) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.2745(5) 0.2736(5) 0.64923(16) 0.0247(8) Uani 1 1 d . . . . .
H7 H 0.305185 0.297764 0.685830 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1995(5) 0.1211(5) 0.63539(15) 0.0257(8) Uani 1 1 d . . . . .
C9 C 0.1571(5) 0.0887(5) 0.58178(16) 0.0313(9) Uani 1 1 d . . . . .
H9 H 0.105036 -0.014850 0.571384 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1911(5) 0.2083(5) 0.54361(17) 0.0337(10) Uani 1 1 d . . . . .
H10 H 0.162937 0.185156 0.506763 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5846(5) 0.8356(6) 0.72755(17) 0.0314(9) Uani 1 1 d . . . . .
C12 C 0.6550(6) 0.7706(6) 0.81809(17) 0.0400(11) Uani 1 1 d . . . . .
H12A H 0.763499 0.805820 0.813097 0.060 Uiso 1 1 calc R U . . .
H12B H 0.655560 0.673238 0.842916 0.060 Uiso 1 1 calc R U . . .
H12C H 0.597546 0.866219 0.833054 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1664(5) -0.0050(5) 0.67861(16) 0.0270(8) Uani 1 1 d . . . . .
C14 C 0.0082(6) -0.2401(6) 0.69993(18) 0.0429(12) Uani 1 1 d . . . . .
H14A H -0.067954 -0.319420 0.682226 0.064 Uiso 1 1 calc R U . . .
H14B H -0.040301 -0.181297 0.729378 0.064 Uiso 1 1 calc R U . . .
H14C H 0.100658 -0.304102 0.714378 0.064 Uiso 1 1 calc R U . . .
N1 N 0.3211(17) 0.7584(19) 0.4596(5) 0.0470(13) Uani 0.289(5) 1 d D . P A 1
O1 O 0.3931(13) 0.7392(15) 0.4202(4) 0.0466(12) Uani 0.289(5) 1 d D . P A 1
O2 O 0.2546(19) 0.8896(17) 0.4693(6) 0.0473(13) Uani 0.289(5) 1 d D . P A 1
N1A N 0.2941(8) 0.8698(8) 0.4501(3) 0.0470(13) Uani 0.711(5) 1 d D . P A 2
O1A O 0.3806(6) 0.7354(7) 0.4561(2) 0.0466(12) Uani 0.711(5) 1 d D . P A 2
O2A O 0.1751(6) 0.8663(6) 0.4766(2) 0.0473(13) Uani 0.711(5) 1 d D . P A 2
N2 N 0.1796(14) 0.4539(16) 0.4406(4) 0.0481(13) Uani 0.317(5) 1 d D . P A 3
O3 O 0.2526(12) 0.4382(16) 0.4009(4) 0.0549(13) Uani 0.317(5) 1 d D . P A 3
O4 O 0.0413(13) 0.4258(18) 0.4399(6) 0.0642(17) Uani 0.317(5) 1 d D . P A 3
N2A N 0.1286(7) 0.4084(8) 0.4140(2) 0.0481(13) Uani 0.683(5) 1 d D . P A 4
O3A O 0.2615(6) 0.3956(8) 0.44003(19) 0.0549(13) Uani 0.683(5) 1 d D . P A 4
O4A O 0.0433(7) 0.5203(8) 0.4299(3) 0.0642(17) Uani 0.683(5) 1 d D . P A 4


_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
Pd1 N4 2.015(3) . ?
Pd1 N3 2.019(3) . ?
Pd1 N1 2.019(15) . ?
Pd1 N2 2.025(12) . ?
Pd1 O3A 2.031(5) . ?
Pd1 O1A 2.042(6) . ?
O5 C11 1.202(5) . ?
O6 C11 1.326(5) . ?
O6 C12 1.448(5) . ?
O7 C13 1.201(5) . ?
O8 C13 1.324(5) . ?
O8 C14 1.453(5) . ?
N3 C1 1.339(5) . ?
N3 C5 1.359(5) . ?
N4 C10 1.343(5) . ?
N4 C6 1.360(5) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(6) . ?
C3 C11 1.498(6) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(5) . ?
C6 C7 1.373(5) . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(5) . ?
C8 C13 1.500(6) . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.200(9) . ?
N1 O2 1.203(9) . ?
N1A O2A 1.248(6) . ?
N1A O1A 1.285(6) . ?
N2 O4 1.197(9) . ?
N2 O3 1.209(9) . ?
N2A O4A 1.220(7) . ?
N2A O3A 1.270(6) . ?

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
N4 Pd1 N3 80.59(13) . . ?
N4 Pd1 N1 169.8(4) . . ?
N3 Pd1 N1 96.5(4) . . ?
N4 Pd1 N2 97.4(4) . . ?
N3 Pd1 N2 168.4(3) . . ?
N4 Pd1 O3A 92.74(19) . . ?
N3 Pd1 O3A 166.47(17) . . ?
N4 Pd1 O1A 173.49(17) . . ?
N3 Pd1 O1A 96.23(19) . . ?
C11 O6 C12 115.6(3) . . ?
C13 O8 C14 116.2(3) . . ?
C1 N3 C5 119.4(3) . . ?
C1 N3 Pd1 126.0(3) . . ?
C5 N3 Pd1 114.6(3) . . ?
C10 N4 C6 119.1(3) . . ?
C10 N4 Pd1 125.5(3) . . ?
C6 N4 Pd1 115.3(3) . . ?
N3 C1 C2 122.3(4) . . ?
N3 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 C11 118.7(4) . . ?
C4 C3 C11 122.4(4) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N3 C5 C4 120.8(4) . . ?
N3 C5 C6 115.3(3) . . ?
C4 C5 C6 123.8(4) . . ?
N4 C6 C7 121.2(4) . . ?
N4 C6 C5 114.1(3) . . ?
C7 C6 C5 124.6(3) . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 C13 121.5(4) . . ?
C7 C8 C13 119.5(3) . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N4 C10 C9 121.8(4) . . ?
N4 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O5 C11 O6 124.8(4) . . ?
O5 C11 C3 122.8(4) . . ?
O6 C11 C3 112.4(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.3(4) . . ?
O7 C13 C8 124.1(4) . . ?
O8 C13 C8 110.7(3) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 122.9(13) . . ?
O1 N1 Pd1 114.3(10) . . ?
O2 N1 Pd1 122.7(10) . . ?
O2A N1A O1A 113.6(5) . . ?
N1A O1A Pd1 117.8(4) . . ?
O4 N2 O3 122.0(12) . . ?
O4 N2 Pd1 123.8(10) . . ?
O3 N2 Pd1 114.1(9) . . ?
O4A N2A O3A 114.8(6) . . ?
N2A O3A Pd1 119.0(4) . . ?

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
C5 N3 C1 C2 -0.8(6) . . . . ?
Pd1 N3 C1 C2 -177.0(3) . . . . ?
N3 C1 C2 C3 0.3(7) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C11 179.2(4) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C11 C3 C4 C5 -179.2(4) . . . . ?
C1 N3 C5 C4 0.7(6) . . . . ?
Pd1 N3 C5 C4 177.3(3) . . . . ?
C1 N3 C5 C6 -178.1(4) . . . . ?
Pd1 N3 C5 C6 -1.5(4) . . . . ?
C3 C4 C5 N3 -0.2(6) . . . . ?
C3 C4 C5 C6 178.6(4) . . . . ?
C10 N4 C6 C7 0.4(6) . . . . ?
Pd1 N4 C6 C7 177.6(3) . . . . ?
C10 N4 C6 C5 -179.8(4) . . . . ?
Pd1 N4 C6 C5 -2.6(4) . . . . ?
N3 C5 C6 N4 2.7(5) . . . . ?
C4 C5 C6 N4 -176.1(4) . . . . ?
N3 C5 C6 C7 -177.5(4) . . . . ?
C4 C5 C6 C7 3.7(6) . . . . ?
N4 C6 C7 C8 -0.8(6) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C6 C7 C8 C13 -179.7(4) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C13 C8 C9 C10 -179.6(4) . . . . ?
C6 N4 C10 C9 0.4(7) . . . . ?
Pd1 N4 C10 C9 -176.5(3) . . . . ?
C8 C9 C10 N4 -0.7(7) . . . . ?
C12 O6 C11 O5 -3.4(6) . . . . ?
C12 O6 C11 C3 175.1(3) . . . . ?
C2 C3 C11 O5 5.2(6) . . . . ?
C4 C3 C11 O5 -175.9(4) . . . . ?
C2 C3 C11 O6 -173.3(4) . . . . ?
C4 C3 C11 O6 5.6(6) . . . . ?
C14 O8 C13 O7 2.2(6) . . . . ?
C14 O8 C13 C8 -177.6(4) . . . . ?
C9 C8 C13 O7 161.3(4) . . . . ?
C7 C8 C13 O7 -18.6(6) . . . . ?
C9 C8 C13 O8 -18.9(6) . . . . ?
C7 C8 C13 O8 161.2(4) . . . . ?
O2A N1A O1A Pd1 0.7(8) . . . . ?
O4A N2A O3A Pd1 3.8(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1^a 0.95 2.67 3.190(15) 115.4 . yes
C1 H1 O1A^b 0.95 2.63 3.173(7) 116.8 . yes
C2 H2 O1^a 0.95 2.59 3.387(13) 142.3 3_676 yes
C2 H2 N1A^b 0.95 2.65 3.279(7) 124.3 3_676 yes
C4 H4 O7 0.95 2.46 3.268(5) 142.6 2_556 yes
C9 H9 O2A^b 0.95 2.64 3.155(7) 114.4 1_545 yes
C10 H10 O2^a 0.95 2.63 3.171(13) 116.7 1_545 yes
C10 H10 O2A^b 0.95 2.61 3.148(7) 116.6 1_545 yes
C10 H10 N2^c 0.95 2.68 3.199(12) 115.1 . yes
C10 H10 O4^c 0.95 2.67 3.277(16) 122.0 . yes
C10 H10 O3A^d 0.95 2.52 3.060(7) 116.0 . yes
C12 H12C O3^c 0.98 2.58 3.145(12) 117.0 4_676 yes
C12 H12C O4A^d 0.98 2.64 3.418(9) 136.6 4_676 yes
C14 H14A O3^c 0.98 2.68 3.589(12) 154.5 3_556 yes
C14 H14A N2A^d 0.98 2.51 3.269(7) 133.7 3_556 yes
C14 H14C O7 0.98 2.57 3.506(6) 158.7 2_546 yes

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.103


_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT_190K
_database_code_depnum_ccdc_archive 'CCDC 2151960'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT_190K    
;
PROBLEM: Short Inter D...A Contact O4A ..N4 . 2.84 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4a and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5546(3)
_cell_length_b                   7.8266(3)
_cell_length_c                   24.9175(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.834(3)
_cell_angle_gamma                90
_cell_volume                     1664.58(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    2892
_cell_measurement_theta_min      3.6620
_cell_measurement_theta_max      27.8480

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.170
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_T_min  0.90971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            6901
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.278
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3407
_reflns_number_gt                2563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+2.8079P] 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         3407
_refine_ls_number_parameters     266
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.030
_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
Pd1 Pd 0.30839(5) 0.54753(5) 0.50555(2) 0.03797(14) Uani 1 1 d . . . . .
O5 O 0.6409(5) 0.9744(5) 0.73267(14) 0.0566(10) Uani 1 1 d . . . . .
O6 O 0.5791(4) 0.7205(4) 0.76630(12) 0.0408(8) Uani 1 1 d . . . . .
O7 O 0.2306(4) -0.0038(4) 0.72270(11) 0.0375(8) Uani 1 1 d . . . . .
O8 O 0.0587(4) -0.1156(4) 0.66056(12) 0.0455(9) Uani 1 1 d . . . . .
N3 N 0.3947(4) 0.6549(5) 0.57504(14) 0.0323(8) Uani 1 1 d . . . . .
N4 N 0.2630(4) 0.3565(5) 0.55687(13) 0.0310(8) Uani 1 1 d . . . . .
C1 C 0.4672(6) 0.8060(6) 0.58010(19) 0.0373(10) Uani 1 1 d . . . . .
H1 H 0.477148 0.873747 0.548873 0.045 Uiso 1 1 calc R U . . .
C2 C 0.5279(6) 0.8670(6) 0.62901(18) 0.0366(10) Uani 1 1 d . . . . .
H2 H 0.577725 0.975413 0.631398 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5154(5) 0.7684(5) 0.67465(17) 0.0309(9) Uani 1 1 d . . . . .
C4 C 0.4424(5) 0.6104(5) 0.66962(17) 0.0294(9) Uani 1 1 d . . . . .
H4 H 0.433431 0.539993 0.700327 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3826(5) 0.5560(5) 0.61941(16) 0.0283(8) Uani 1 1 d . . . . .
C6 C 0.3043(5) 0.3899(5) 0.60956(16) 0.0281(9) Uani 1 1 d . . . . .
C7 C 0.2752(5) 0.2747(5) 0.64899(17) 0.0286(9) Uani 1 1 d . . . . .
H7 H 0.306045 0.299133 0.685516 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2003(5) 0.1219(5) 0.63528(17) 0.0296(9) Uani 1 1 d . . . . .
C9 C 0.1581(6) 0.0893(6) 0.58132(18) 0.0381(11) Uani 1 1 d . . . . .
H9 H 0.107019 -0.014365 0.570856 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1912(6) 0.2090(6) 0.54345(18) 0.0396(11) Uani 1 1 d . . . . .
H10 H 0.162355 0.186553 0.506642 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5853(5) 0.8349(6) 0.72727(18) 0.0362(9) Uani 1 1 d . . . . .
C12 C 0.6557(6) 0.7696(7) 0.81792(19) 0.0473(13) Uani 1 1 d . . . . .
H12A H 0.764198 0.802845 0.812980 0.071 Uiso 1 1 calc R U . . .
H12B H 0.654687 0.672725 0.842827 0.071 Uiso 1 1 calc R U . . .
H12C H 0.599651 0.866147 0.832707 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1664(6) -0.0046(5) 0.67808(17) 0.0306(9) Uani 1 1 d . . . . .
C14 C 0.0116(7) -0.2411(6) 0.6996(2) 0.0505(14) Uani 1 1 d . . . . .
H14A H -0.064015 -0.320669 0.681962 0.076 Uiso 1 1 calc R U . . .
H14B H -0.036735 -0.182545 0.729014 0.076 Uiso 1 1 calc R U . . .
H14C H 0.103897 -0.304583 0.713942 0.076 Uiso 1 1 calc R U . . .
N1 N 0.3210(18) 0.758(2) 0.4595(6) 0.0532(15) Uani 0.288(6) 1 d D . P A 1
O1 O 0.3953(15) 0.7412(16) 0.4207(5) 0.0535(13) Uani 0.288(6) 1 d D . P A 1
O2 O 0.251(2) 0.8882(19) 0.4682(7) 0.0556(14) Uani 0.288(6) 1 d D . P A 1
N1A N 0.2964(8) 0.8702(9) 0.4497(3) 0.0532(15) Uani 0.712(6) 1 d D . P A 2
O1A O 0.3810(7) 0.7362(8) 0.4563(2) 0.0535(13) Uani 0.712(6) 1 d D . P A 2
O2A O 0.1760(7) 0.8663(7) 0.4758(2) 0.0556(14) Uani 0.712(6) 1 d D . P A 2
N2 N 0.1801(16) 0.4552(18) 0.4408(5) 0.0573(15) Uani 0.313(5) 1 d D . P A 3
O3 O 0.2520(14) 0.4377(18) 0.4012(4) 0.0640(15) Uani 0.313(5) 1 d D . P A 3
O4 O 0.0425(15) 0.428(2) 0.4409(7) 0.0725(19) Uani 0.313(5) 1 d D . P A 3
N2A N 0.1287(8) 0.4080(9) 0.4141(2) 0.0573(15) Uani 0.687(5) 1 d D . P A 4
O3A O 0.2614(6) 0.3975(9) 0.4396(2) 0.0640(15) Uani 0.687(5) 1 d D . P A 4
O4A O 0.0440(7) 0.5208(9) 0.4297(3) 0.0725(19) Uani 0.687(5) 1 d D . P A 4


_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
Pd1 N1 2.016(15) . ?
Pd1 N3 2.019(4) . ?
Pd1 N4 2.022(4) . ?
Pd1 N2 2.022(13) . ?
Pd1 O3A 2.037(6) . ?
Pd1 O1A 2.043(6) . ?
O5 C11 1.195(5) . ?
O6 C11 1.325(6) . ?
O6 C12 1.455(5) . ?
O7 C13 1.207(5) . ?
O8 C13 1.319(5) . ?
O8 C14 1.457(5) . ?
N3 C1 1.338(6) . ?
N3 C5 1.359(5) . ?
N4 C10 1.339(6) . ?
N4 C6 1.362(5) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(6) . ?
C3 C11 1.498(6) . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.475(6) . ?
C6 C7 1.368(6) . ?
C7 C8 1.389(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(6) . ?
C8 C13 1.498(6) . ?
C9 C10 1.372(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.200(9) . ?
N1 O2 1.205(9) . ?
N1A O2A 1.255(7) . ?
N1A O1A 1.278(7) . ?
N2 O4 1.197(9) . ?
N2 O3 1.206(9) . ?
N2A O4A 1.221(7) . ?
N2A O3A 1.266(7) . ?

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
N1 Pd1 N3 96.7(5) . . ?
N1 Pd1 N4 170.0(4) . . ?
N3 Pd1 N4 80.80(14) . . ?
N3 Pd1 N2 168.6(4) . . ?
N4 Pd1 N2 97.1(4) . . ?
N3 Pd1 O3A 166.46(19) . . ?
N4 Pd1 O3A 92.7(2) . . ?
N3 Pd1 O1A 96.1(2) . . ?
N4 Pd1 O1A 173.39(19) . . ?
C11 O6 C12 115.6(4) . . ?
C13 O8 C14 116.2(3) . . ?
C1 N3 C5 119.1(4) . . ?
C1 N3 Pd1 126.1(3) . . ?
C5 N3 Pd1 114.7(3) . . ?
C10 N4 C6 119.4(4) . . ?
C10 N4 Pd1 125.7(3) . . ?
C6 N4 Pd1 114.8(3) . . ?
N3 C1 C2 122.3(4) . . ?
N3 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 C11 118.5(4) . . ?
C4 C3 C11 122.7(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N3 C5 C4 121.0(4) . . ?
N3 C5 C6 115.1(4) . . ?
C4 C5 C6 123.8(4) . . ?
N4 C6 C7 121.2(4) . . ?
N4 C6 C5 114.5(4) . . ?
C7 C6 C5 124.3(4) . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 C13 120.2(4) . . ?
C9 C8 C13 121.1(4) . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N4 C10 C9 121.9(4) . . ?
N4 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O5 C11 O6 124.7(4) . . ?
O5 C11 C3 123.3(4) . . ?
O6 C11 C3 112.0(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.0(4) . . ?
O7 C13 C8 123.7(4) . . ?
O8 C13 C8 111.4(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 122.2(13) . . ?
O1 N1 Pd1 114.7(11) . . ?
O2 N1 Pd1 122.9(11) . . ?
O2A N1A O1A 113.0(6) . . ?
N1A O1A Pd1 118.5(4) . . ?
O4 N2 O3 122.4(13) . . ?
O4 N2 Pd1 123.0(11) . . ?
O3 N2 Pd1 114.5(10) . . ?
O4A N2A O3A 114.8(7) . . ?
N2A O3A Pd1 119.3(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
C5 N3 C1 C2 -1.2(7) . . . . ?
Pd1 N3 C1 C2 -177.5(3) . . . . ?
N3 C1 C2 C3 0.7(7) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C11 178.6(4) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C11 C3 C4 C5 -178.9(4) . . . . ?
C1 N3 C5 C4 0.8(6) . . . . ?
Pd1 N3 C5 C4 177.5(3) . . . . ?
C1 N3 C5 C6 -178.6(4) . . . . ?
Pd1 N3 C5 C6 -1.9(5) . . . . ?
C3 C4 C5 N3 0.1(6) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C10 N4 C6 C7 0.7(7) . . . . ?
Pd1 N4 C6 C7 177.6(3) . . . . ?
C10 N4 C6 C5 179.9(4) . . . . ?
Pd1 N4 C6 C5 -3.1(5) . . . . ?
N3 C5 C6 N4 3.3(6) . . . . ?
C4 C5 C6 N4 -176.0(4) . . . . ?
N3 C5 C6 C7 -177.4(4) . . . . ?
C4 C5 C6 C7 3.2(7) . . . . ?
N4 C6 C7 C8 -0.9(6) . . . . ?
C5 C6 C7 C8 179.9(4) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C6 C7 C8 C13 -179.4(4) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C13 C8 C9 C10 179.9(4) . . . . ?
C6 N4 C10 C9 -0.2(7) . . . . ?
Pd1 N4 C10 C9 -176.8(4) . . . . ?
C8 C9 C10 N4 0.0(8) . . . . ?
C12 O6 C11 O5 -4.0(7) . . . . ?
C12 O6 C11 C3 175.3(4) . . . . ?
C2 C3 C11 O5 5.9(7) . . . . ?
C4 C3 C11 O5 -175.8(5) . . . . ?
C2 C3 C11 O6 -173.5(4) . . . . ?
C4 C3 C11 O6 4.8(6) . . . . ?
C14 O8 C13 O7 2.6(7) . . . . ?
C14 O8 C13 C8 -177.6(4) . . . . ?
C7 C8 C13 O7 -18.1(7) . . . . ?
C9 C8 C13 O7 161.8(5) . . . . ?
C7 C8 C13 O8 162.1(4) . . . . ?
C9 C8 C13 O8 -18.0(6) . . . . ?
O2A N1A O1A Pd1 0.2(8) . . . . ?
O4A N2A O3A Pd1 5.7(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1^a 0.95 2.68 3.197(16) 115.2 . yes
C1 H1 O1A^b 0.95 2.63 3.171(7) 116.8 . yes
C2 H2 O1^a 0.95 2.59 3.389(14) 142.1 3_676 yes
C2 H2 N1A^b 0.95 2.64 3.276(8) 124.4 3_676 yes
C4 H4 O7 0.95 2.48 3.274(5) 141.7 2_556 yes
C9 H9 O2A^b 0.95 2.65 3.168(7) 114.9 1_545 yes
C10 H10 O2^a 0.95 2.65 3.196(15) 116.7 1_545 yes
C10 H10 O2A^b 0.95 2.63 3.166(7) 116.4 1_545 yes
C10 H10 N2^c 0.95 2.68 3.198(13) 115.1 . yes
C10 H10 O4^c 0.95 2.66 3.262(18) 121.9 . yes
C10 H10 O3A^d 0.95 2.53 3.072(8) 116.0 . yes
C12 H12C O3^c 0.98 2.58 3.163(14) 118.0 4_676 yes
C12 H12C O4A^d 0.98 2.65 3.422(9) 136.4 4_676 yes
C14 H14A O3^c 0.98 2.70 3.605(13) 154.4 3_556 yes
C14 H14A N2A^d 0.98 2.52 3.273(8) 134.0 3_556 yes
C14 H14C O7 0.98 2.57 3.503(6) 158.1 2_546 yes

_refine_diff_density_max         0.873
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.102


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT_170K
_database_code_depnum_ccdc_archive 'CCDC 2151959'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT_170K    
;
PROBLEM: Short Inter D...A Contact O4A ..N4 . 2.82 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4a and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5347(3)
_cell_length_b                   7.8187(2)
_cell_length_c                   24.9030(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.842(3)
_cell_angle_gamma                90
_cell_volume                     1658.05(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    2966
_cell_measurement_theta_min      3.6010
_cell_measurement_theta_max      27.6340

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.174
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_T_min  0.89601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            6904
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.280
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3398
_reflns_number_gt                2587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+2.6553P] 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         3398
_refine_ls_number_parameters     266
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.020
_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
Pd1 Pd 0.30834(5) 0.54713(5) 0.50555(2) 0.03556(14) Uani 1 1 d . . . . .
O5 O 0.6413(4) 0.9753(4) 0.73274(13) 0.0513(9) Uani 1 1 d . . . . .
O6 O 0.5792(4) 0.7204(4) 0.76642(12) 0.0366(7) Uani 1 1 d . . . . .
O7 O 0.2312(4) -0.0043(4) 0.72282(11) 0.0344(7) Uani 1 1 d . . . . .
O8 O 0.0573(4) -0.1155(4) 0.66083(12) 0.0406(8) Uani 1 1 d . . . . .
N3 N 0.3941(4) 0.6545(5) 0.57500(13) 0.0300(8) Uani 1 1 d . . . . .
N4 N 0.2630(4) 0.3571(5) 0.55701(13) 0.0307(8) Uani 1 1 d . . . . .
C1 C 0.4666(5) 0.8061(6) 0.58001(18) 0.0350(10) Uani 1 1 d . . . . .
H1 H 0.476125 0.873789 0.548706 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5282(5) 0.8679(6) 0.62889(17) 0.0339(9) Uani 1 1 d . . . . .
H2 H 0.578130 0.976473 0.631164 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5159(5) 0.7692(5) 0.67452(17) 0.0292(8) Uani 1 1 d . . . . .
C4 C 0.4421(5) 0.6100(5) 0.66958(16) 0.0286(9) Uani 1 1 d . . . . .
H4 H 0.433129 0.539421 0.700288 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3824(5) 0.5565(5) 0.61949(16) 0.0259(8) Uani 1 1 d . . . . .
C6 C 0.3047(5) 0.3892(5) 0.60955(16) 0.0255(8) Uani 1 1 d . . . . .
C7 C 0.2751(5) 0.2740(5) 0.64914(16) 0.0266(8) Uani 1 1 d . . . . .
H7 H 0.306071 0.298377 0.685689 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1994(5) 0.1211(5) 0.63532(16) 0.0280(8) Uani 1 1 d . . . . .
C9 C 0.1576(5) 0.0894(6) 0.58145(17) 0.0338(10) Uani 1 1 d . . . . .
H9 H 0.106038 -0.014211 0.570906 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1911(6) 0.2084(6) 0.54364(17) 0.0369(10) Uani 1 1 d . . . . .
H10 H 0.162785 0.185448 0.506801 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5849(5) 0.8351(6) 0.72753(18) 0.0333(9) Uani 1 1 d . . . . .
C12 C 0.6551(6) 0.7702(7) 0.81785(18) 0.0455(13) Uani 1 1 d . . . . .
H12A H 0.762565 0.808099 0.812744 0.068 Uiso 1 1 calc R U . . .
H12B H 0.657939 0.672299 0.842464 0.068 Uiso 1 1 calc R U . . .
H12C H 0.596191 0.863961 0.833120 0.068 Uiso 1 1 calc R U . . .
C13 C 0.1668(5) -0.0046(5) 0.67831(17) 0.0302(9) Uani 1 1 d . . . . .
C14 C 0.0100(6) -0.2415(6) 0.69965(19) 0.0457(13) Uani 1 1 d . . . . .
H14A H -0.063720 -0.322605 0.681715 0.069 Uiso 1 1 calc R U . . .
H14B H -0.040833 -0.183452 0.728713 0.069 Uiso 1 1 calc R U . . .
H14C H 0.102875 -0.303197 0.714651 0.069 Uiso 1 1 calc R U . . .
N1 N 0.3200(17) 0.7582(19) 0.4597(5) 0.0492(14) Uani 0.290(6) 1 d D . P A 1
O1 O 0.3948(14) 0.7417(16) 0.4210(4) 0.0499(12) Uani 0.290(6) 1 d D . P A 1
O2 O 0.2514(19) 0.8883(18) 0.4690(6) 0.0508(13) Uani 0.290(6) 1 d D . P A 1
N1A N 0.2958(8) 0.8712(9) 0.4500(3) 0.0492(14) Uani 0.710(6) 1 d D . P A 2
O1A O 0.3809(6) 0.7357(7) 0.4562(2) 0.0499(12) Uani 0.710(6) 1 d D . P A 2
O2A O 0.1752(6) 0.8651(7) 0.4764(2) 0.0508(13) Uani 0.710(6) 1 d D . P A 2
N2 N 0.1798(15) 0.4548(17) 0.4407(5) 0.0521(14) Uani 0.315(5) 1 d D . P A 3
O3 O 0.2535(13) 0.4386(17) 0.4012(4) 0.0582(14) Uani 0.315(5) 1 d D . P A 3
O4 O 0.0417(14) 0.4262(19) 0.4396(7) 0.0682(18) Uani 0.315(5) 1 d D . P A 3
N2A N 0.1301(8) 0.4087(9) 0.4140(2) 0.0521(14) Uani 0.685(5) 1 d D . P A 4
O3A O 0.2619(6) 0.3966(8) 0.4400(2) 0.0582(14) Uani 0.685(5) 1 d D . P A 4
O4A O 0.0432(7) 0.5200(9) 0.4302(3) 0.0682(18) Uani 0.685(5) 1 d D . P A 4


_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
Pd1 N1 2.013(15) . ?
Pd1 N3 2.016(3) . ?
Pd1 N4 2.016(3) . ?
Pd1 N2 2.024(13) . ?
Pd1 O3A 2.030(5) . ?
Pd1 O1A 2.042(6) . ?
O5 C11 1.200(5) . ?
O6 C11 1.323(5) . ?
O6 C12 1.449(5) . ?
O7 C13 1.204(5) . ?
O8 C13 1.327(5) . ?
O8 C14 1.456(5) . ?
N3 C1 1.339(5) . ?
N3 C5 1.356(5) . ?
N4 C10 1.346(6) . ?
N4 C6 1.356(5) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(6) . ?
C3 C11 1.500(6) . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.480(6) . ?
C6 C7 1.371(6) . ?
C7 C8 1.391(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(6) . ?
C8 C13 1.493(6) . ?
C9 C10 1.368(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.197(9) . ?
N1 O2 1.204(9) . ?
N1A O2A 1.259(7) . ?
N1A O1A 1.289(6) . ?
N2 O4 1.197(9) . ?
N2 O3 1.209(9) . ?
N2A O4A 1.228(7) . ?
N2A O3A 1.262(6) . ?

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
N1 Pd1 N3 96.7(4) . . ?
N1 Pd1 N4 169.5(4) . . ?
N3 Pd1 N4 80.54(14) . . ?
N3 Pd1 N2 168.4(4) . . ?
N4 Pd1 N2 97.3(4) . . ?
N3 Pd1 O3A 166.36(18) . . ?
N4 Pd1 O3A 92.8(2) . . ?
N3 Pd1 O1A 96.2(2) . . ?
N4 Pd1 O1A 173.39(18) . . ?
C11 O6 C12 115.4(4) . . ?
C13 O8 C14 116.4(3) . . ?
C1 N3 C5 118.9(4) . . ?
C1 N3 Pd1 126.0(3) . . ?
C5 N3 Pd1 115.0(3) . . ?
C10 N4 C6 118.9(4) . . ?
C10 N4 Pd1 125.7(3) . . ?
C6 N4 Pd1 115.3(3) . . ?
N3 C1 C2 122.5(4) . . ?
N3 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 C11 119.0(4) . . ?
C4 C3 C11 122.1(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N3 C5 C4 121.6(4) . . ?
N3 C5 C6 114.8(3) . . ?
C4 C5 C6 123.6(4) . . ?
N4 C6 C7 121.6(4) . . ?
N4 C6 C5 114.2(4) . . ?
C7 C6 C5 124.2(4) . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 C13 121.8(4) . . ?
C7 C8 C13 119.6(4) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N4 C10 C9 122.0(4) . . ?
N4 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O5 C11 O6 125.0(4) . . ?
O5 C11 C3 122.6(4) . . ?
O6 C11 C3 112.3(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.9(4) . . ?
O7 C13 C8 124.3(4) . . ?
O8 C13 C8 110.9(3) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 122.6(13) . . ?
O1 N1 Pd1 114.6(10) . . ?
O2 N1 Pd1 122.7(10) . . ?
O2A N1A O1A 112.3(5) . . ?
N1A O1A Pd1 118.4(4) . . ?
O4 N2 O3 121.8(12) . . ?
O4 N2 Pd1 124.4(10) . . ?
O3 N2 Pd1 113.7(9) . . ?
O4A N2A O3A 115.0(6) . . ?
N2A O3A Pd1 119.2(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
C5 N3 C1 C2 -1.0(7) . . . . ?
Pd1 N3 C1 C2 -177.2(3) . . . . ?
N3 C1 C2 C3 0.6(7) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C11 179.1(4) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C11 C3 C4 C5 -179.4(4) . . . . ?
C1 N3 C5 C4 0.6(6) . . . . ?
Pd1 N3 C5 C4 177.2(3) . . . . ?
C1 N3 C5 C6 -178.2(4) . . . . ?
Pd1 N3 C5 C6 -1.6(4) . . . . ?
C3 C4 C5 N3 0.2(6) . . . . ?
C3 C4 C5 C6 178.8(4) . . . . ?
C10 N4 C6 C7 -0.1(6) . . . . ?
Pd1 N4 C6 C7 177.4(3) . . . . ?
C10 N4 C6 C5 -179.8(4) . . . . ?
Pd1 N4 C6 C5 -2.3(5) . . . . ?
N3 C5 C6 N4 2.5(5) . . . . ?
C4 C5 C6 N4 -176.2(4) . . . . ?
N3 C5 C6 C7 -177.2(4) . . . . ?
C4 C5 C6 C7 4.1(6) . . . . ?
N4 C6 C7 C8 -0.5(6) . . . . ?
C5 C6 C7 C8 179.2(4) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C6 C7 C8 C13 -179.9(4) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C13 C8 C9 C10 -179.6(4) . . . . ?
C6 N4 C10 C9 0.6(7) . . . . ?
Pd1 N4 C10 C9 -176.6(3) . . . . ?
C8 C9 C10 N4 -0.5(7) . . . . ?
C12 O6 C11 O5 -3.1(7) . . . . ?
C12 O6 C11 C3 175.3(4) . . . . ?
C2 C3 C11 O5 5.1(7) . . . . ?
C4 C3 C11 O5 -176.0(4) . . . . ?
C2 C3 C11 O6 -173.3(4) . . . . ?
C4 C3 C11 O6 5.5(6) . . . . ?
C14 O8 C13 O7 2.0(7) . . . . ?
C14 O8 C13 C8 -177.7(4) . . . . ?
C9 C8 C13 O7 161.5(4) . . . . ?
C7 C8 C13 O7 -17.8(7) . . . . ?
C9 C8 C13 O8 -18.8(6) . . . . ?
C7 C8 C13 O8 161.9(4) . . . . ?
O2A N1A O1A Pd1 -0.3(8) . . . . ?
O4A N2A O3A Pd1 3.5(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1^a 0.95 2.67 3.191(15) 115.4 . yes
C1 H1 O1A^b 0.95 2.62 3.169(7) 116.9 . yes
C2 H2 O1^a 0.95 2.58 3.377(13) 142.1 3_676 yes
C2 H2 N1A^b 0.95 2.64 3.267(8) 124.2 3_676 yes
C4 H4 O7 0.95 2.47 3.271(5) 141.6 2_556 yes
C9 H9 O2A^b 0.95 2.64 3.161(7) 115.1 1_545 yes
C10 H10 O2^a 0.95 2.64 3.179(14) 116.8 1_545 yes
C10 H10 O2A^b 0.95 2.62 3.162(7) 116.6 1_545 yes
C10 H10 N2^c 0.95 2.68 3.203(13) 115.0 . yes
C10 H10 O4^c 0.95 2.68 3.286(17) 122.2 . yes
C10 H10 O3A^d 0.95 2.53 3.067(7) 115.9 . yes
C12 H12C O3^c 0.98 2.60 3.156(13) 116.2 4_676 yes
C12 H12C O4A^d 0.98 2.65 3.433(9) 137.2 4_676 yes
C14 H14A O3^c 0.98 2.69 3.604(12) 154.4 3_556 yes
C14 H14A N2A^d 0.98 2.51 3.271(8) 134.8 3_556 yes
C14 H14C O7 0.98 2.57 3.501(6) 158.5 2_546 yes

_refine_diff_density_max         0.896
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.103


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT_230K
_database_code_depnum_ccdc_archive 'CCDC 2151963'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT_230K    
;
PROBLEM: Short Inter D...A Contact N4 ..O4A . 2.82 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4a and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5779(6)
_cell_length_b                   7.7998(4)
_cell_length_c                   24.9321(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.153(5)
_cell_angle_gamma                90
_cell_volume                     1663.72(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    2682
_cell_measurement_theta_min      3.6550
_cell_measurement_theta_max      27.9090

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.170
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_T_min  0.89284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            6811
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.277
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3402
_reflns_number_gt                2254
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+6.6886P] 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         3402
_refine_ls_number_parameters     266
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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
Pd1 Pd 0.29221(9) 0.55282(8) 0.50658(2) 0.0466(3) Uani 1 1 d . . . . .
O5 O 0.6464(8) 0.9649(7) 0.7345(2) 0.0652(18) Uani 1 1 d . . . . .
O6 O 0.5790(6) 0.7119(7) 0.76772(19) 0.0445(12) Uani 1 1 d . . . . .
O7 O 0.2309(6) -0.0114(7) 0.72180(19) 0.0439(12) Uani 1 1 d . . . . .
O8 O 0.0600(7) -0.1242(7) 0.6597(2) 0.0534(14) Uani 1 1 d . . . . .
N3 N 0.3901(7) 0.6540(7) 0.5761(2) 0.0383(13) Uani 1 1 d . . . . .
N4 N 0.2549(7) 0.3570(8) 0.5572(2) 0.0369(13) Uani 1 1 d . . . . .
C1 C 0.4648(9) 0.8041(9) 0.5818(3) 0.0431(16) Uani 1 1 d . . . . .
H1 H 0.474995 0.872096 0.551070 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5276(9) 0.8633(10) 0.6308(3) 0.0424(16) Uani 1 1 d . . . . .
H2 H 0.576983 0.970845 0.633590 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5164(8) 0.7611(9) 0.6760(3) 0.0346(13) Uani 1 1 d . . . . .
C4 C 0.4417(8) 0.6044(9) 0.6704(3) 0.0333(14) Uani 1 1 d . . . . .
H4 H 0.434117 0.533130 0.700456 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3775(8) 0.5518(8) 0.6199(3) 0.0318(13) Uani 1 1 d . . . . .
C6 C 0.2993(8) 0.3871(9) 0.6094(3) 0.0328(13) Uani 1 1 d . . . . .
C7 C 0.2724(8) 0.2684(9) 0.6490(3) 0.0354(15) Uani 1 1 d . . . . .
H7 H 0.304953 0.290590 0.685139 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1965(9) 0.1154(9) 0.6345(3) 0.0350(14) Uani 1 1 d . . . . .
C9 C 0.1506(9) 0.0863(9) 0.5810(3) 0.0413(16) Uani 1 1 d . . . . .
H9 H 0.098391 -0.015536 0.570452 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1819(9) 0.2078(10) 0.5435(3) 0.0441(17) Uani 1 1 d . . . . .
H10 H 0.151712 0.186784 0.507063 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5861(9) 0.8253(9) 0.7290(3) 0.0392(15) Uani 1 1 d . . . . .
C12 C 0.6576(9) 0.7596(11) 0.8193(3) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.759155 0.808111 0.813644 0.075 Uiso 1 1 calc R U . . .
H12B H 0.670764 0.658635 0.841932 0.075 Uiso 1 1 calc R U . . .
H12C H 0.595032 0.843656 0.836776 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1660(9) -0.0126(9) 0.6775(3) 0.0371(14) Uani 1 1 d . . . . .
C14 C 0.0144(11) -0.2519(10) 0.6979(3) 0.057(2) Uani 1 1 d . . . . .
H14A H -0.056491 -0.333549 0.679774 0.086 Uiso 1 1 calc R U . . .
H14B H -0.037338 -0.195918 0.726504 0.086 Uiso 1 1 calc R U . . .
H14C H 0.106639 -0.311443 0.713081 0.086 Uiso 1 1 calc R U . . .
N1 N 0.3140(11) 0.7639(12) 0.4623(3) 0.050(2) Uani 0.689(9) 1 d D . P A 1
O1 O 0.4112(12) 0.7670(14) 0.4293(4) 0.092(3) Uani 0.689(9) 1 d D . P A 1
O2 O 0.2311(13) 0.8883(13) 0.4660(5) 0.073(2) Uani 0.689(9) 1 d D . P A 1
N1A N 0.312(2) 0.881(2) 0.4520(7) 0.050(2) Uani 0.311(9) 1 d D . P A 2
O1A O 0.395(3) 0.743(3) 0.4593(10) 0.092(3) Uani 0.311(9) 1 d D . P A 2
O2A O 0.182(2) 0.860(3) 0.4752(12) 0.073(2) Uani 0.311(9) 1 d D . P A 2
N2 N 0.1740(12) 0.4531(14) 0.4403(4) 0.058(2) Uani 0.628(8) 1 d D . P A 3
O3 O 0.2517(11) 0.4263(18) 0.4024(4) 0.090(3) Uani 0.628(8) 1 d D . P A 3
O4 O 0.0367(11) 0.4276(16) 0.4371(5) 0.073(3) Uani 0.628(8) 1 d D . P A 3
N2A N 0.1355(19) 0.407(2) 0.4113(6) 0.058(2) Uani 0.372(8) 1 d D . P A 4
O3A O 0.2603(19) 0.388(3) 0.4406(6) 0.090(3) Uani 0.372(8) 1 d D . P A 4
O4A O 0.0511(19) 0.531(2) 0.4266(8) 0.073(3) Uani 0.372(8) 1 d D . P A 4


_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
Pd1 N1 1.999(9) . ?
Pd1 N4 2.022(6) . ?
Pd1 N3 2.030(6) . ?
Pd1 N2 2.030(10) . ?
Pd1 O3A 2.088(19) . ?
Pd1 O1A 2.13(2) . ?
O5 C11 1.209(9) . ?
O6 C11 1.313(9) . ?
O6 C12 1.457(8) . ?
O7 C13 1.200(8) . ?
O8 C13 1.312(9) . ?
O8 C14 1.453(9) . ?
N3 C1 1.338(9) . ?
N3 C5 1.362(8) . ?
N4 C6 1.348(8) . ?
N4 C10 1.354(9) . ?
C1 C2 1.379(10) . ?
C1 H1 0.9400 . ?
C2 C3 1.390(10) . ?
C2 H2 0.9400 . ?
C3 C4 1.383(9) . ?
C3 C11 1.497(9) . ?
C4 C5 1.399(9) . ?
C4 H4 0.9400 . ?
C5 C6 1.464(10) . ?
C6 C7 1.386(9) . ?
C7 C8 1.394(10) . ?
C7 H7 0.9400 . ?
C8 C9 1.381(9) . ?
C8 C13 1.502(10) . ?
C9 C10 1.372(10) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
N1 O2 1.211(8) . ?
N1 O1 1.213(8) . ?
N1A O1A 1.295(10) . ?
N1A O2A 1.300(10) . ?
N2 O4 1.191(8) . ?
N2 O3 1.213(8) . ?
N2A O3A 1.260(10) . ?
N2A O4A 1.282(10) . ?

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
N1 Pd1 N4 173.1(3) . . ?
N1 Pd1 N3 95.9(3) . . ?
N4 Pd1 N3 80.5(2) . . ?
N4 Pd1 N2 97.3(3) . . ?
N3 Pd1 N2 174.4(3) . . ?
N4 Pd1 O3A 90.6(6) . . ?
N3 Pd1 O3A 159.0(4) . . ?
N4 Pd1 O1A 164.6(6) . . ?
N3 Pd1 O1A 92.2(8) . . ?
C11 O6 C12 115.7(6) . . ?
C13 O8 C14 116.4(6) . . ?
C1 N3 C5 119.5(6) . . ?
C1 N3 Pd1 126.6(5) . . ?
C5 N3 Pd1 113.9(4) . . ?
C6 N4 C10 119.2(6) . . ?
C6 N4 Pd1 115.1(5) . . ?
C10 N4 Pd1 125.6(5) . . ?
N3 C1 C2 122.7(7) . . ?
N3 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.8(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 C11 122.6(6) . . ?
C2 C3 C11 118.6(6) . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N3 C5 C4 120.0(6) . . ?
N3 C5 C6 115.6(6) . . ?
C4 C5 C6 124.3(6) . . ?
N4 C6 C7 121.4(6) . . ?
N4 C6 C5 114.8(6) . . ?
C7 C6 C5 123.8(6) . . ?
C6 C7 C8 119.0(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 119.1(7) . . ?
C9 C8 C13 121.9(6) . . ?
C7 C8 C13 119.1(6) . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N4 C10 C9 122.1(6) . . ?
N4 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O5 C11 O6 124.5(7) . . ?
O5 C11 C3 122.7(7) . . ?
O6 C11 C3 112.7(6) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.5(7) . . ?
O7 C13 C8 124.0(7) . . ?
O8 C13 C8 110.5(6) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 N1 O1 118.2(9) . . ?
O2 N1 Pd1 122.6(7) . . ?
O1 N1 Pd1 119.2(8) . . ?
O1A N1A O2A 108.7(11) . . ?
N1A O1A Pd1 114.0(12) . . ?
O4 N2 O3 121.0(10) . . ?
O4 N2 Pd1 123.5(8) . . ?
O3 N2 Pd1 115.4(8) . . ?
O3A N2A O4A 112.9(11) . . ?
N2A O3A Pd1 116.2(11) . . ?

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
C5 N3 C1 C2 -1.6(11) . . . . ?
Pd1 N3 C1 C2 179.8(6) . . . . ?
N3 C1 C2 C3 1.7(12) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C1 C2 C3 C11 179.4(7) . . . . ?
C2 C3 C4 C5 -0.7(11) . . . . ?
C11 C3 C4 C5 179.4(7) . . . . ?
C1 N3 C5 C4 0.3(10) . . . . ?
Pd1 N3 C5 C4 179.1(5) . . . . ?
C1 N3 C5 C6 -177.7(6) . . . . ?
Pd1 N3 C5 C6 1.2(8) . . . . ?
C3 C4 C5 N3 0.8(11) . . . . ?
C3 C4 C5 C6 178.6(7) . . . . ?
C10 N4 C6 C7 0.3(11) . . . . ?
Pd1 N4 C6 C7 176.2(5) . . . . ?
C10 N4 C6 C5 179.9(6) . . . . ?
Pd1 N4 C6 C5 -4.3(8) . . . . ?
N3 C5 C6 N4 2.1(9) . . . . ?
C4 C5 C6 N4 -175.8(7) . . . . ?
N3 C5 C6 C7 -178.4(7) . . . . ?
C4 C5 C6 C7 3.7(11) . . . . ?
N4 C6 C7 C8 -0.6(11) . . . . ?
C5 C6 C7 C8 179.9(7) . . . . ?
C6 C7 C8 C9 0.2(11) . . . . ?
C6 C7 C8 C13 -179.4(7) . . . . ?
C7 C8 C9 C10 0.6(12) . . . . ?
C13 C8 C9 C10 -179.9(7) . . . . ?
C6 N4 C10 C9 0.4(12) . . . . ?
Pd1 N4 C10 C9 -174.9(6) . . . . ?
C8 C9 C10 N4 -0.9(12) . . . . ?
C12 O6 C11 O5 -3.2(11) . . . . ?
C12 O6 C11 C3 174.5(6) . . . . ?
C4 C3 C11 O5 -177.2(8) . . . . ?
C2 C3 C11 O5 2.9(11) . . . . ?
C4 C3 C11 O6 5.0(10) . . . . ?
C2 C3 C11 O6 -174.9(7) . . . . ?
C14 O8 C13 O7 2.6(12) . . . . ?
C14 O8 C13 C8 -177.6(6) . . . . ?
C9 C8 C13 O7 163.5(8) . . . . ?
C7 C8 C13 O7 -16.9(11) . . . . ?
C9 C8 C13 O8 -16.3(10) . . . . ?
C7 C8 C13 O8 163.2(7) . . . . ?
O2A N1A O1A Pd1 -1.8(17) . . . . ?
O4A N2A O3A Pd1 2.4(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1^a 0.94 2.66 3.176(11) 115.2 . yes
C1 H1 O1A^b 0.94 2.55 3.10(3) 118.3 . yes
C2 H2 O1^a 0.94 2.58 3.309(13) 134.3 3_676 yes
C2 H2 N1A^b 0.94 2.67 3.250(18) 121.0 3_676 yes
C4 H4 O7 0.94 2.51 3.289(8) 140.8 2_556 yes
C9 H9 O2A^b 0.94 2.71 3.20(3) 113.4 1_545 yes
C10 H10 O2^a 0.94 2.65 3.199(13) 117.7 1_545 yes
C10 H10 O2A^b 0.94 2.69 3.20(3) 115.2 1_545 yes
C10 H10 N2^c 0.94 2.68 3.202(12) 116.0 . yes
C10 H10 O4^c 0.94 2.70 3.324(15) 124.4 . yes
C10 H10 O3A^d 0.94 2.51 3.04(2) 116.0 . yes
C12 H12C O3^c 0.97 2.72 3.271(15) 116.8 4_676 yes
C12 H12C O4A^d 0.97 2.50 3.32(2) 142.3 4_676 yes
C14 H14A O3^c 0.97 2.65 3.534(14) 151.6 3_556 yes
C14 H14A N2A^d 0.97 2.39 3.168(16) 136.5 3_556 yes
C14 H14C O7 0.97 2.59 3.499(10) 157.0 2_546 yes

_refine_diff_density_max         1.232
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.131


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
####################################################################### 
# 
# 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_Poly2_GS_200K
_database_code_depnum_ccdc_archive 'CCDC 2151965'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_GS_200K       
;
PROBLEM: Short Inter D...A Contact N4 ..O4A . 2.78 Ang.
RESPONSE: This contact involves the disordered NO2 moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. The NO2 group is likely rotating at 200K
rather than occupying only two fixed positions. However, this model
fits the data well and provides a GS model for photocrystallography
experiments that ensures the disorder in the NO2 group is not erroneously 
attributed to ES ONO electron density.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5278(3)
_cell_length_b                   7.7446(3)
_cell_length_c                   24.9228(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.023(3)
_cell_angle_gamma                90
_cell_volume                     1639.69(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2683
_cell_measurement_theta_min      3.5740
_cell_measurement_theta_max      31.2710

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.187
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_T_min  0.80977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7216
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.560
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3345
_reflns_number_gt                2545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.5267P] 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         3345
_refine_ls_number_parameters     253
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.019
_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
Pd1 Pd 0.28031(4) 0.55800(4) 0.50659(2) 0.02276(11) Uani 1 1 d . . . . .
O1 O 0.4229(5) 0.7754(5) 0.43342(17) 0.0752(13) Uani 1 1 d . . . . .
O2 O 0.2300(5) 0.8921(4) 0.46483(15) 0.0613(11) Uani 1 1 d . . . . .
O5 O 0.6502(4) 0.9635(4) 0.73609(12) 0.0460(9) Uani 1 1 d . . . . .
O6 O 0.5778(3) 0.7106(3) 0.76951(11) 0.0303(7) Uani 1 1 d . . . . .
O7 O 0.2313(3) -0.0166(3) 0.72185(11) 0.0295(7) Uani 1 1 d . . . . .
O8 O 0.0527(4) -0.1267(3) 0.66014(12) 0.0367(8) Uani 1 1 d . . . . .
N1 N 0.3165(4) 0.7684(4) 0.46259(14) 0.0310(8) Uani 1 1 d . . . . .
N3 N 0.3840(4) 0.6566(4) 0.57660(13) 0.0233(7) Uani 1 1 d . . . . .
N4 N 0.2432(4) 0.3573(4) 0.55737(12) 0.0220(7) Uani 1 1 d . . . . .
C1 C 0.4594(5) 0.8077(5) 0.58296(17) 0.0279(9) Uani 1 1 d . . . . .
H1 H 0.467535 0.878848 0.552276 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5256(5) 0.8643(5) 0.63228(17) 0.0293(9) Uani 1 1 d . . . . .
H2 H 0.578659 0.972255 0.635264 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5142(5) 0.7627(5) 0.67729(16) 0.0246(8) Uani 1 1 d . . . . .
C4 C 0.4379(5) 0.6040(5) 0.67097(15) 0.0228(8) Uani 1 1 d . . . . .
H4 H 0.430012 0.530586 0.701150 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3738(5) 0.5542(5) 0.62056(15) 0.0217(7) Uani 1 1 d . . . . .
C6 C 0.2933(5) 0.3876(5) 0.60957(16) 0.0225(8) Uani 1 1 d . . . . .
C7 C 0.2679(5) 0.2662(5) 0.64903(16) 0.0241(8) Uani 1 1 d . . . . .
H7 H 0.302607 0.288509 0.685646 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1923(5) 0.1137(5) 0.63482(16) 0.0231(8) Uani 1 1 d . . . . .
C9 C 0.1430(5) 0.0839(5) 0.58105(16) 0.0285(9) Uani 1 1 d . . . . .
H9 H 0.091077 -0.020576 0.570181 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1710(5) 0.2095(5) 0.54371(16) 0.0294(9) Uani 1 1 d . . . . .
H10 H 0.137293 0.189578 0.506882 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5889(5) 0.8256(5) 0.73022(16) 0.0260(8) Uani 1 1 d . . . . .
C12 C 0.6603(6) 0.7561(6) 0.82111(17) 0.0390(11) Uani 1 1 d . . . . .
H12A H 0.768688 0.789519 0.815794 0.059 Uiso 1 1 calc R U . . .
H12B H 0.661330 0.656582 0.845404 0.059 Uiso 1 1 calc R U . . .
H12C H 0.606403 0.853005 0.836896 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1630(5) -0.0158(5) 0.67767(16) 0.0234(8) Uani 1 1 d . . . . .
C14 C 0.0080(6) -0.2566(5) 0.69818(18) 0.0426(12) Uani 1 1 d . . . . .
H14A H -0.067535 -0.336957 0.679802 0.064 Uiso 1 1 calc R U . . .
H14B H -0.040433 -0.199998 0.727800 0.064 Uiso 1 1 calc R U . . .
H14C H 0.101747 -0.320161 0.712560 0.064 Uiso 1 1 calc R U . . .
O3 O 0.2548(4) 0.4310(5) 0.40049(15) 0.0407(10) Uani 0.815(5) 1 d D . P A 1
O4 O 0.0389(4) 0.4071(6) 0.43678(16) 0.0437(11) Uani 0.815(5) 1 d D . P A 1
N2 N 0.1758(4) 0.4500(4) 0.43943(13) 0.0301(7) Uani 0.815(5) 1 d D . P A 1
O3A O 0.2285(19) 0.3254(18) 0.4186(6) 0.0407(10) Uani 0.185(5) 1 d D . P A 2
O4A O 0.0479(15) 0.508(2) 0.4222(7) 0.0437(11) Uani 0.185(5) 1 d D . P A 2
N2A N 0.1758(4) 0.4500(4) 0.43943(13) 0.0301(7) Uani 0.185(5) 1 d D . P A 2


_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
Pd1 N1 2.003(3) . ?
Pd1 N2A 2.008(3) . ?
Pd1 N2 2.008(3) . ?
Pd1 N3 2.035(3) . ?
Pd1 N4 2.047(3) . ?
O1 N1 1.213(5) . ?
O2 N1 1.214(4) . ?
O5 C11 1.193(5) . ?
O6 C11 1.333(5) . ?
O6 C12 1.454(4) . ?
O7 C13 1.200(4) . ?
O8 C13 1.320(5) . ?
O8 C14 1.456(5) . ?
N3 C1 1.338(5) . ?
N3 C5 1.361(5) . ?
N4 C10 1.330(5) . ?
N4 C6 1.354(5) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(5) . ?
C3 C11 1.495(5) . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.476(5) . ?
C6 C7 1.391(5) . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(5) . ?
C8 C13 1.502(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O3 N2 1.237(4) . ?
O4 N2 1.210(4) . ?
O3A N2A 1.202(8) . ?
O4A N2A 1.222(8) . ?

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
N1 Pd1 N2A 87.75(14) . . ?
N1 Pd1 N2 87.75(14) . . ?
N1 Pd1 N3 95.06(13) . . ?
N2A Pd1 N3 177.20(13) . . ?
N2 Pd1 N3 177.20(13) . . ?
N1 Pd1 N4 174.90(13) . . ?
N2A Pd1 N4 96.77(13) . . ?
N2 Pd1 N4 96.77(13) . . ?
N3 Pd1 N4 80.43(12) . . ?
C11 O6 C12 115.3(3) . . ?
C13 O8 C14 117.0(3) . . ?
O1 N1 O2 118.8(4) . . ?
O1 N1 Pd1 121.6(3) . . ?
O2 N1 Pd1 119.6(3) . . ?
C1 N3 C5 118.6(3) . . ?
C1 N3 Pd1 126.7(3) . . ?
C5 N3 Pd1 114.7(2) . . ?
C10 N4 C6 119.7(3) . . ?
C10 N4 Pd1 126.0(3) . . ?
C6 N4 Pd1 114.2(2) . . ?
N3 C1 C2 122.6(4) . . ?
N3 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.5(4) . . ?
C2 C3 C11 118.4(4) . . ?
C4 C3 C11 123.1(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N3 C5 C4 121.4(3) . . ?
N3 C5 C6 114.9(3) . . ?
C4 C5 C6 123.6(3) . . ?
N4 C6 C7 120.5(3) . . ?
N4 C6 C5 115.6(3) . . ?
C7 C6 C5 123.9(4) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 C13 119.6(4) . . ?
C9 C8 C13 121.3(3) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N4 C10 C9 122.5(4) . . ?
N4 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O5 C11 O6 124.5(4) . . ?
O5 C11 C3 123.2(4) . . ?
O6 C11 C3 112.2(3) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.1(4) . . ?
O7 C13 C8 124.0(4) . . ?
O8 C13 C8 110.9(3) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 N2 O3 120.9(4) . . ?
O4 N2 Pd1 121.0(3) . . ?
O3 N2 Pd1 118.1(3) . . ?
O3A N2A O4A 120.0(9) . . ?
O3A N2A Pd1 122.6(8) . . ?
O4A N2A Pd1 117.2(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
C5 N3 C1 C2 -0.6(6) . . . . ?
Pd1 N3 C1 C2 179.7(3) . . . . ?
N3 C1 C2 C3 -0.3(6) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C1 C2 C3 C11 179.2(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C11 C3 C4 C5 -179.1(4) . . . . ?
C1 N3 C5 C4 0.5(6) . . . . ?
Pd1 N3 C5 C4 -179.7(3) . . . . ?
C1 N3 C5 C6 -178.1(3) . . . . ?
Pd1 N3 C5 C6 1.7(4) . . . . ?
C3 C4 C5 N3 0.3(6) . . . . ?
C3 C4 C5 C6 178.8(4) . . . . ?
C10 N4 C6 C7 -0.8(6) . . . . ?
Pd1 N4 C6 C7 176.5(3) . . . . ?
C10 N4 C6 C5 179.3(3) . . . . ?
Pd1 N4 C6 C5 -3.4(4) . . . . ?
N3 C5 C6 N4 1.2(5) . . . . ?
C4 C5 C6 N4 -177.4(4) . . . . ?
N3 C5 C6 C7 -178.7(4) . . . . ?
C4 C5 C6 C7 2.7(6) . . . . ?
N4 C6 C7 C8 0.5(6) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C6 C7 C8 C13 -179.1(4) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C13 C8 C9 C10 178.8(4) . . . . ?
C6 N4 C10 C9 0.6(6) . . . . ?
Pd1 N4 C10 C9 -176.4(3) . . . . ?
C8 C9 C10 N4 0.0(6) . . . . ?
C12 O6 C11 O5 -5.8(6) . . . . ?
C12 O6 C11 C3 174.6(3) . . . . ?
C2 C3 C11 O5 4.4(6) . . . . ?
C4 C3 C11 O5 -177.6(4) . . . . ?
C2 C3 C11 O6 -176.0(4) . . . . ?
C4 C3 C11 O6 1.9(6) . . . . ?
C14 O8 C13 O7 1.9(6) . . . . ?
C14 O8 C13 C8 -177.9(4) . . . . ?
C7 C8 C13 O7 -18.2(6) . . . . ?
C9 C8 C13 O7 162.7(4) . . . . ?
C7 C8 C13 O8 161.7(4) . . . . ?
C9 C8 C13 O8 -17.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1 0.95 2.62 3.153(5) 115.6 . yes
C2 H2 O1 0.95 2.60 3.284(5) 129.4 3_676 yes
C4 H4 O7 0.95 2.48 3.281(5) 141.4 2_556 yes
C10 H10 O4^a 0.95 2.52 3.192(6) 128.0 . yes
C10 H10 N2^a 0.95 2.66 3.201(5) 116.3 . yes
C10 H10 O3A^b 0.95 2.62 3.323(18) 131.3 . yes
C12 H12C O3^a 0.98 2.56 3.186(6) 121.7 4_676 yes
C12 H12C O4A^b 0.98 2.47 3.32(2) 144.6 4_676 yes
C14 H14A O3^a 0.98 2.55 3.454(6) 152.6 3_556 yes
C14 H14C O7 0.98 2.57 3.492(5) 156.8 2_546 yes

_refine_diff_density_max         0.647
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.109


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT_220K
_database_code_depnum_ccdc_archive 'CCDC 2151962'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT_220K    
;
PROBLEM: Short Inter D...A Contact O4A ..N4 . 2.83 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4a and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5788(4)
_cell_length_b                   7.8253(3)
_cell_length_c                   24.9355(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.907(3)
_cell_angle_gamma                90
_cell_volume                     1670.07(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    2674
_cell_measurement_theta_min      3.6580
_cell_measurement_theta_max      27.8550

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.166
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_T_min  0.87130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            6916
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.276
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3413
_reflns_number_gt                2451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+2.2932P] 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         3413
_refine_ls_number_parameters     266
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.30466(5) 0.54891(5) 0.50587(2) 0.04457(16) Uani 1 1 d . . . . .
O5 O 0.6420(5) 0.9710(5) 0.73299(15) 0.0647(12) Uani 1 1 d . . . . .
O6 O 0.5797(4) 0.7177(4) 0.76666(13) 0.0435(8) Uani 1 1 d . . . . .
O7 O 0.2308(4) -0.0051(4) 0.72232(12) 0.0418(8) Uani 1 1 d . . . . .
O8 O 0.0612(5) -0.1183(4) 0.66008(13) 0.0511(10) Uani 1 1 d . . . . .
N3 N 0.3937(5) 0.6541(5) 0.57534(14) 0.0365(9) Uani 1 1 d . . . . .
N4 N 0.2607(5) 0.3568(5) 0.55676(14) 0.0360(9) Uani 1 1 d . . . . .
C1 C 0.4667(6) 0.8050(6) 0.5806(2) 0.0420(11) Uani 1 1 d . . . . .
H1 H 0.476190 0.872675 0.549843 0.050 Uiso 1 1 calc R U . . .
C2 C 0.5285(6) 0.8647(6) 0.62955(19) 0.0407(11) Uani 1 1 d . . . . .
H2 H 0.578144 0.971774 0.631996 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5167(6) 0.7657(6) 0.67496(18) 0.0353(10) Uani 1 1 d . . . . .
C4 C 0.4425(5) 0.6086(6) 0.66972(17) 0.0317(10) Uani 1 1 d . . . . .
H4 H 0.433017 0.539109 0.700070 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3822(5) 0.5543(6) 0.61955(17) 0.0314(9) Uani 1 1 d . . . . .
C6 C 0.3032(5) 0.3893(6) 0.60941(17) 0.0312(9) Uani 1 1 d . . . . .
C7 C 0.2751(5) 0.2722(6) 0.64891(17) 0.0324(10) Uani 1 1 d . . . . .
H7 H 0.306511 0.295312 0.685039 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2000(5) 0.1197(6) 0.63488(17) 0.0331(9) Uani 1 1 d . . . . .
C9 C 0.1574(6) 0.0899(6) 0.58125(18) 0.0418(12) Uani 1 1 d . . . . .
H9 H 0.106100 -0.012000 0.570683 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1903(6) 0.2097(6) 0.54352(19) 0.0427(12) Uani 1 1 d . . . . .
H10 H 0.162271 0.187192 0.507111 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5852(6) 0.8313(6) 0.72789(19) 0.0388(10) Uani 1 1 d . . . . .
C12 C 0.6562(7) 0.7656(7) 0.81803(19) 0.0529(14) Uani 1 1 d . . . . .
H12A H 0.761555 0.804173 0.812864 0.079 Uiso 1 1 calc R U . . .
H12B H 0.660191 0.667573 0.841907 0.079 Uiso 1 1 calc R U . . .
H12C H 0.598044 0.857035 0.833733 0.079 Uiso 1 1 calc R U . . .
C13 C 0.1683(6) -0.0062(6) 0.67772(18) 0.0347(10) Uani 1 1 d . . . . .
C14 C 0.0138(7) -0.2442(7) 0.6988(2) 0.0575(16) Uani 1 1 d . . . . .
H14A H -0.060420 -0.322935 0.681166 0.086 Uiso 1 1 calc R U . . .
H14B H -0.034483 -0.186515 0.727853 0.086 Uiso 1 1 calc R U . . .
H14C H 0.104842 -0.306882 0.713188 0.086 Uiso 1 1 calc R U . . .
N1 N 0.3183(15) 0.7608(17) 0.4610(5) 0.0577(18) Uani 0.394(6) 1 d D . P A 1
O1 O 0.3998(13) 0.7501(14) 0.4236(4) 0.0678(17) Uani 0.394(6) 1 d D . P A 1
O2 O 0.2431(17) 0.8885(16) 0.4678(6) 0.0664(19) Uani 0.394(6) 1 d D . P A 1
N1A N 0.3016(10) 0.8715(11) 0.4500(3) 0.0577(18) Uani 0.606(6) 1 d D . P A 2
O1A O 0.3846(9) 0.7372(10) 0.4572(3) 0.0678(17) Uani 0.606(6) 1 d D . P A 2
O2A O 0.1774(9) 0.8647(10) 0.4751(4) 0.0664(19) Uani 0.606(6) 1 d D . P A 2
N2 N 0.1769(15) 0.4542(16) 0.4416(4) 0.0635(17) Uani 0.381(5) 1 d D . P A 3
O3 O 0.2520(13) 0.4309(17) 0.4029(4) 0.0773(18) Uani 0.381(5) 1 d D . P A 3
O4 O 0.0392(13) 0.4302(18) 0.4394(6) 0.078(2) Uani 0.381(5) 1 d D . P A 3
N2A N 0.1296(9) 0.4086(11) 0.4145(3) 0.0635(17) Uani 0.619(5) 1 d D . P A 4
O3A O 0.2606(8) 0.3972(11) 0.4397(3) 0.0773(18) Uani 0.619(5) 1 d D . P A 4
O4A O 0.0450(8) 0.5250(11) 0.4290(4) 0.078(2) Uani 0.619(5) 1 d D . P A 4


_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
Pd1 N1 2.008(13) . ?
Pd1 N4 2.019(4) . ?
Pd1 N3 2.020(4) . ?
Pd1 N2 2.021(12) . ?
Pd1 O3A 2.046(7) . ?
Pd1 O1A 2.056(8) . ?
O5 C11 1.200(6) . ?
O6 C11 1.316(6) . ?
O6 C12 1.448(5) . ?
O7 C13 1.201(5) . ?
O8 C13 1.324(6) . ?
O8 C14 1.456(6) . ?
N3 C1 1.339(6) . ?
N3 C5 1.360(5) . ?
N4 C10 1.331(6) . ?
N4 C6 1.362(5) . ?
C1 C2 1.378(7) . ?
C1 H1 0.9400 . ?
C2 C3 1.381(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.387(6) . ?
C3 C11 1.498(6) . ?
C4 C5 1.387(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.472(6) . ?
C6 C7 1.379(6) . ?
C7 C8 1.390(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.382(6) . ?
C8 C13 1.492(6) . ?
C9 C10 1.371(7) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
N1 O1 1.207(9) . ?
N1 O2 1.208(9) . ?
N1A O2A 1.272(8) . ?
N1A O1A 1.276(7) . ?
N2 O4 1.194(9) . ?
N2 O3 1.210(9) . ?
N2A O4A 1.233(8) . ?
N2A O3A 1.254(7) . ?

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
N1 Pd1 N4 170.1(3) . . ?
N1 Pd1 N3 96.2(4) . . ?
N4 Pd1 N3 80.82(15) . . ?
N4 Pd1 N2 96.4(4) . . ?
N3 Pd1 N2 169.4(4) . . ?
N4 Pd1 O3A 92.4(3) . . ?
N3 Pd1 O3A 165.0(2) . . ?
N4 Pd1 O1A 171.3(2) . . ?
N3 Pd1 O1A 95.3(3) . . ?
C11 O6 C12 116.0(4) . . ?
C13 O8 C14 116.5(4) . . ?
C1 N3 C5 119.1(4) . . ?
C1 N3 Pd1 126.2(3) . . ?
C5 N3 Pd1 114.6(3) . . ?
C10 N4 C6 119.2(4) . . ?
C10 N4 Pd1 126.1(3) . . ?
C6 N4 Pd1 114.7(3) . . ?
N3 C1 C2 122.3(5) . . ?
N3 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 C11 119.0(4) . . ?
C4 C3 C11 122.5(4) . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N3 C5 C4 120.8(4) . . ?
N3 C5 C6 115.0(4) . . ?
C4 C5 C6 124.2(4) . . ?
N4 C6 C7 121.1(4) . . ?
N4 C6 C5 114.8(4) . . ?
C7 C6 C5 124.1(4) . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 118.4(4) . . ?
C9 C8 C13 122.2(4) . . ?
C7 C8 C13 119.4(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N4 C10 C9 122.2(4) . . ?
N4 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O5 C11 O6 124.9(5) . . ?
O5 C11 C3 122.5(5) . . ?
O6 C11 C3 112.6(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.6(4) . . ?
O7 C13 C8 124.5(4) . . ?
O8 C13 C8 110.9(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 120.6(12) . . ?
O1 N1 Pd1 115.6(9) . . ?
O2 N1 Pd1 123.6(9) . . ?
O2A N1A O1A 112.0(7) . . ?
N1A O1A Pd1 117.9(6) . . ?
O4 N2 O3 121.3(12) . . ?
O4 N2 Pd1 125.1(10) . . ?
O3 N2 Pd1 113.5(9) . . ?
O4A N2A O3A 115.5(8) . . ?
N2A O3A Pd1 118.2(6) . . ?

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
C5 N3 C1 C2 -1.2(7) . . . . ?
Pd1 N3 C1 C2 -177.8(4) . . . . ?
N3 C1 C2 C3 0.7(8) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C11 179.6(5) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C11 C3 C4 C5 -179.6(4) . . . . ?
C1 N3 C5 C4 1.2(7) . . . . ?
Pd1 N3 C5 C4 178.2(3) . . . . ?
C1 N3 C5 C6 -178.6(4) . . . . ?
Pd1 N3 C5 C6 -1.7(5) . . . . ?
C3 C4 C5 N3 -0.6(7) . . . . ?
C3 C4 C5 C6 179.2(4) . . . . ?
C10 N4 C6 C7 0.3(7) . . . . ?
Pd1 N4 C6 C7 177.7(3) . . . . ?
C10 N4 C6 C5 179.1(4) . . . . ?
Pd1 N4 C6 C5 -3.5(5) . . . . ?
N3 C5 C6 N4 3.4(6) . . . . ?
C4 C5 C6 N4 -176.4(4) . . . . ?
N3 C5 C6 C7 -177.8(4) . . . . ?
C4 C5 C6 C7 2.3(7) . . . . ?
N4 C6 C7 C8 -1.0(7) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C6 C7 C8 C13 -179.4(4) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C13 C8 C9 C10 -179.6(5) . . . . ?
C6 N4 C10 C9 0.7(8) . . . . ?
Pd1 N4 C10 C9 -176.3(4) . . . . ?
C8 C9 C10 N4 -1.0(8) . . . . ?
C12 O6 C11 O5 -3.4(8) . . . . ?
C12 O6 C11 C3 174.6(4) . . . . ?
C2 C3 C11 O5 4.4(8) . . . . ?
C4 C3 C11 O5 -175.9(5) . . . . ?
C2 C3 C11 O6 -173.7(4) . . . . ?
C4 C3 C11 O6 6.0(7) . . . . ?
C14 O8 C13 O7 2.3(7) . . . . ?
C14 O8 C13 C8 -177.3(4) . . . . ?
C9 C8 C13 O7 163.1(5) . . . . ?
C7 C8 C13 O7 -16.8(7) . . . . ?
C9 C8 C13 O8 -17.3(7) . . . . ?
C7 C8 C13 O8 162.8(4) . . . . ?
O2A N1A O1A Pd1 -0.4(10) . . . . ?
O4A N2A O3A Pd1 7.5(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1^a 0.94 2.66 3.181(14) 115.2 . yes
C1 H1 O1A^b 0.94 2.61 3.154(10) 117.1 . yes
C2 H2 O1^a 0.94 2.59 3.366(12) 139.7 3_676 yes
C2 H2 N1A^b 0.94 2.65 3.274(9) 124.1 3_676 yes
C4 H4 O7 0.94 2.49 3.285(6) 142.2 2_556 yes
C9 H9 O2A^b 0.94 2.68 3.195(10) 115.1 1_545 yes
C10 H10 O2^a 0.94 2.64 3.194(14) 117.8 1_545 yes
C10 H10 O2A^b 0.94 2.65 3.192(10) 117.0 1_545 yes
C10 H10 N2^c 0.94 2.66 3.178(12) 115.2 . yes
C10 H10 O4^c 0.94 2.71 3.308(16) 122.3 . yes
C10 H10 O3A^d 0.94 2.54 3.071(9) 116.3 . yes
C12 H12C O3^c 0.97 2.68 3.249(13) 118.2 4_676 yes
C12 H12C O4A^d 0.97 2.62 3.407(11) 138.8 4_676 yes
C14 H14A O3^c 0.97 2.71 3.602(13) 153.4 3_556 yes
C14 H14A N2A^d 0.97 2.51 3.268(9) 134.9 3_556 yes
C14 H14C O7 0.97 2.58 3.500(7) 157.8 2_546 yes

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.098


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT_210K
_database_code_depnum_ccdc_archive 'CCDC 2151961'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT_210K    
;
PROBLEM: Short Inter D...A Contact O4A ..N4 . 2.85 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4a and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5709(3)
_cell_length_b                   7.8300(3)
_cell_length_c                   24.9295(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.868(3)
_cell_angle_gamma                90
_cell_volume                     1669.21(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    2784
_cell_measurement_theta_min      3.5900
_cell_measurement_theta_max      27.8500

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.166
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_T_min  0.87985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            6935
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.276
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3414
_reflns_number_gt                2534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+2.5350P] 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         3414
_refine_ls_number_parameters     266
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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
Pd1 Pd 0.30785(5) 0.54792(5) 0.50563(2) 0.04070(14) Uani 1 1 d . . . . .
O5 O 0.6399(5) 0.9738(5) 0.73280(14) 0.0619(11) Uani 1 1 d . . . . .
O6 O 0.5793(4) 0.7197(4) 0.76633(12) 0.0428(8) Uani 1 1 d . . . . .
O7 O 0.2308(4) -0.0032(4) 0.72246(12) 0.0406(8) Uani 1 1 d . . . . .
O8 O 0.0608(4) -0.1164(4) 0.66047(12) 0.0498(9) Uani 1 1 d . . . . .
N3 N 0.3945(4) 0.6550(5) 0.57499(13) 0.0332(8) Uani 1 1 d . . . . .
N4 N 0.2629(4) 0.3573(5) 0.55680(13) 0.0340(8) Uani 1 1 d . . . . .
C1 C 0.4677(6) 0.8060(6) 0.58045(19) 0.0404(11) Uani 1 1 d . . . . .
H1 H 0.477710 0.873452 0.549682 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5287(6) 0.8659(6) 0.62925(18) 0.0404(10) Uani 1 1 d . . . . .
H2 H 0.578166 0.973025 0.631748 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5165(5) 0.7671(5) 0.67442(18) 0.0351(9) Uani 1 1 d . . . . .
C4 C 0.4420(5) 0.6096(5) 0.66940(16) 0.0317(9) Uani 1 1 d . . . . .
H4 H 0.432111 0.540442 0.699801 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3829(5) 0.5558(5) 0.61952(16) 0.0298(8) Uani 1 1 d . . . . .
C6 C 0.3041(5) 0.3899(5) 0.60934(16) 0.0296(9) Uani 1 1 d . . . . .
C7 C 0.2754(5) 0.2736(5) 0.64881(16) 0.0310(9) Uani 1 1 d . . . . .
H7 H 0.306553 0.297177 0.684930 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2004(5) 0.1216(5) 0.63503(16) 0.0313(9) Uani 1 1 d . . . . .
C9 C 0.1581(6) 0.0900(6) 0.58135(17) 0.0391(11) Uani 1 1 d . . . . .
H9 H 0.106695 -0.011920 0.570929 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1923(6) 0.2097(6) 0.54349(17) 0.0389(11) Uani 1 1 d . . . . .
H10 H 0.165040 0.186796 0.507034 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5850(5) 0.8334(6) 0.72741(18) 0.0382(10) Uani 1 1 d . . . . .
C12 C 0.6553(6) 0.7689(7) 0.81793(19) 0.0532(14) Uani 1 1 d . . . . .
H12A H 0.762039 0.803565 0.813060 0.080 Uiso 1 1 calc R U . . .
H12B H 0.655640 0.672594 0.842421 0.080 Uiso 1 1 calc R U . . .
H12C H 0.598819 0.863291 0.832741 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1672(6) -0.0042(5) 0.67813(18) 0.0341(9) Uani 1 1 d . . . . .
C14 C 0.0126(7) -0.2414(7) 0.6990(2) 0.0571(15) Uani 1 1 d . . . . .
H14A H -0.061710 -0.319916 0.681230 0.086 Uiso 1 1 calc R U . . .
H14B H -0.036106 -0.183545 0.727927 0.086 Uiso 1 1 calc R U . . .
H14C H 0.103288 -0.304349 0.713517 0.086 Uiso 1 1 calc R U . . .
N1 N 0.3217(18) 0.760(2) 0.4599(6) 0.0565(15) Uani 0.301(6) 1 d D . P A 1
O1 O 0.3959(15) 0.7438(16) 0.4212(5) 0.0603(14) Uani 0.301(6) 1 d D . P A 1
O2 O 0.253(2) 0.8897(19) 0.4689(6) 0.0602(15) Uani 0.301(6) 1 d D . P A 1
N1A N 0.2963(8) 0.8701(9) 0.4496(3) 0.0565(15) Uani 0.699(6) 1 d D . P A 2
O1A O 0.3814(7) 0.7366(8) 0.4565(2) 0.0603(14) Uani 0.699(6) 1 d D . P A 2
O2A O 0.1754(7) 0.8648(7) 0.4757(2) 0.0602(15) Uani 0.699(6) 1 d D . P A 2
N2 N 0.1778(15) 0.4537(17) 0.4410(5) 0.0611(16) Uani 0.328(5) 1 d D . P A 3
O3 O 0.2521(13) 0.4345(17) 0.4020(4) 0.0671(15) Uani 0.328(5) 1 d D . P A 3
O4 O 0.0404(14) 0.429(2) 0.4397(7) 0.078(2) Uani 0.328(5) 1 d D . P A 3
N2A N 0.1297(8) 0.4083(10) 0.4139(3) 0.0611(16) Uani 0.672(5) 1 d D . P A 4
O3A O 0.2611(6) 0.3989(9) 0.4398(2) 0.0671(15) Uani 0.672(5) 1 d D . P A 4
O4A O 0.0452(7) 0.5221(9) 0.4297(3) 0.078(2) Uani 0.672(5) 1 d D . P A 4


_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
Pd1 N4 2.017(4) . ?
Pd1 N3 2.018(3) . ?
Pd1 N1 2.022(15) . ?
Pd1 O3A 2.031(6) . ?
Pd1 N2 2.035(13) . ?
Pd1 O1A 2.045(6) . ?
O5 C11 1.200(5) . ?
O6 C11 1.320(6) . ?
O6 C12 1.454(5) . ?
O7 C13 1.199(5) . ?
O8 C13 1.321(5) . ?
O8 C14 1.450(5) . ?
N3 C1 1.341(6) . ?
N3 C5 1.364(5) . ?
N4 C10 1.337(6) . ?
N4 C6 1.358(5) . ?
C1 C2 1.374(6) . ?
C1 H1 0.9400 . ?
C2 C3 1.376(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.391(6) . ?
C3 C11 1.501(6) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.478(6) . ?
C6 C7 1.375(6) . ?
C7 C8 1.385(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.385(6) . ?
C8 C13 1.499(6) . ?
C9 C10 1.375(6) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
N1 O1 1.199(9) . ?
N1 O2 1.204(9) . ?
N1A O2A 1.260(7) . ?
N1A O1A 1.279(7) . ?
N2 O4 1.192(9) . ?
N2 O3 1.205(9) . ?
N2A O4A 1.230(7) . ?
N2A O3A 1.262(7) . ?

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
N4 Pd1 N3 80.82(14) . . ?
N4 Pd1 N1 170.0(4) . . ?
N3 Pd1 N1 96.3(5) . . ?
N4 Pd1 O3A 92.9(2) . . ?
N3 Pd1 O3A 166.45(19) . . ?
N4 Pd1 N2 96.6(4) . . ?
N3 Pd1 N2 168.4(4) . . ?
N4 Pd1 O1A 173.07(19) . . ?
N3 Pd1 O1A 95.9(2) . . ?
C11 O6 C12 115.8(4) . . ?
C13 O8 C14 116.7(3) . . ?
C1 N3 C5 118.6(4) . . ?
C1 N3 Pd1 126.6(3) . . ?
C5 N3 Pd1 114.7(3) . . ?
C10 N4 C6 119.1(4) . . ?
C10 N4 Pd1 125.8(3) . . ?
C6 N4 Pd1 115.0(3) . . ?
N3 C1 C2 122.6(4) . . ?
N3 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 C11 118.6(4) . . ?
C4 C3 C11 122.4(4) . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N3 C5 C4 121.2(4) . . ?
N3 C5 C6 114.7(3) . . ?
C4 C5 C6 124.1(4) . . ?
N4 C6 C7 121.2(4) . . ?
N4 C6 C5 114.6(4) . . ?
C7 C6 C5 124.1(4) . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 C13 121.7(4) . . ?
C7 C8 C13 119.6(4) . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N4 C10 C9 122.2(4) . . ?
N4 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O5 C11 O6 124.7(4) . . ?
O5 C11 C3 122.8(4) . . ?
O6 C11 C3 112.5(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.9(4) . . ?
O7 C13 C8 124.1(4) . . ?
O8 C13 C8 111.0(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 122.3(13) . . ?
O1 N1 Pd1 114.9(10) . . ?
O2 N1 Pd1 122.6(11) . . ?
O2A N1A O1A 112.6(6) . . ?
N1A O1A Pd1 118.3(5) . . ?
O4 N2 O3 122.2(12) . . ?
O4 N2 Pd1 124.6(11) . . ?
O3 N2 Pd1 113.1(10) . . ?
O4A N2A O3A 113.8(7) . . ?
N2A O3A Pd1 120.0(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
C5 N3 C1 C2 -1.3(7) . . . . ?
Pd1 N3 C1 C2 -177.3(4) . . . . ?
N3 C1 C2 C3 0.8(7) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C3 C11 179.4(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C11 C3 C4 C5 -179.5(4) . . . . ?
C1 N3 C5 C4 1.2(6) . . . . ?
Pd1 N3 C5 C4 177.7(3) . . . . ?
C1 N3 C5 C6 -178.4(4) . . . . ?
Pd1 N3 C5 C6 -1.9(5) . . . . ?
C3 C4 C5 N3 -0.7(6) . . . . ?
C3 C4 C5 C6 178.9(4) . . . . ?
C10 N4 C6 C7 0.4(6) . . . . ?
Pd1 N4 C6 C7 177.8(3) . . . . ?
C10 N4 C6 C5 179.4(4) . . . . ?
Pd1 N4 C6 C5 -3.2(5) . . . . ?
N3 C5 C6 N4 3.4(5) . . . . ?
C4 C5 C6 N4 -176.2(4) . . . . ?
N3 C5 C6 C7 -177.6(4) . . . . ?
C4 C5 C6 C7 2.8(7) . . . . ?
N4 C6 C7 C8 -1.2(6) . . . . ?
C5 C6 C7 C8 179.9(4) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C6 C7 C8 C13 -179.2(4) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C13 C8 C9 C10 -179.7(4) . . . . ?
C6 N4 C10 C9 0.8(7) . . . . ?
Pd1 N4 C10 C9 -176.3(3) . . . . ?
C8 C9 C10 N4 -1.1(7) . . . . ?
C12 O6 C11 O5 -4.2(7) . . . . ?
C12 O6 C11 C3 175.0(4) . . . . ?
C2 C3 C11 O5 5.6(7) . . . . ?
C4 C3 C11 O5 -174.8(5) . . . . ?
C2 C3 C11 O6 -173.6(4) . . . . ?
C4 C3 C11 O6 6.1(6) . . . . ?
C14 O8 C13 O7 3.4(7) . . . . ?
C14 O8 C13 C8 -177.4(4) . . . . ?
C9 C8 C13 O7 162.1(5) . . . . ?
C7 C8 C13 O7 -17.8(7) . . . . ?
C9 C8 C13 O8 -17.1(6) . . . . ?
C7 C8 C13 O8 163.0(4) . . . . ?
O2A N1A O1A Pd1 0.5(8) . . . . ?
O4A N2A O3A Pd1 5.9(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1^a 0.94 2.68 3.196(16) 115.3 . yes
C1 H1 O1A^b 0.94 2.64 3.175(8) 116.7 . yes
C2 H2 O1^a 0.94 2.60 3.383(14) 141.4 3_676 yes
C2 H2 N1A^b 0.94 2.66 3.284(8) 124.4 3_676 yes
C4 H4 O7 0.94 2.49 3.283(5) 142.5 2_556 yes
C9 H9 O2A^b 0.94 2.67 3.182(7) 115.2 1_545 yes
C10 H10 O2^a 0.94 2.64 3.182(14) 117.2 1_545 yes
C10 H10 O2A^b 0.94 2.64 3.184(7) 117.2 1_545 yes
C10 H10 N2^c 0.94 2.67 3.187(13) 115.5 . yes
C10 H10 O4^c 0.94 2.71 3.300(18) 121.9 . yes
C10 H10 O3A^d 0.94 2.54 3.071(8) 116.3 . yes
C12 H12C O3^c 0.97 2.63 3.201(13) 118.0 4_676 yes
C12 H12C O4A^d 0.97 2.65 3.418(10) 136.7 4_676 yes
C14 H14A O3^c 0.97 2.71 3.606(12) 154.6 3_556 yes
C14 H14A N2A^d 0.97 2.50 3.263(8) 135.4 3_556 yes
C14 H14C O7 0.97 2.59 3.507(6) 158.5 2_546 yes

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.097


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_10min-470nm_200K
_database_code_depnum_ccdc_archive 'CCDC 2151966'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_10min-470nm_200K 
;
PROBLEM: Short Inter D...A Contact N4 ..O4B . 2.64 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5365(4)
_cell_length_b                   7.7574(3)
_cell_length_c                   24.9435(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.614(4)
_cell_angle_gamma                90
_cell_volume                     1646.43(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    2427
_cell_measurement_theta_min      3.8340
_cell_measurement_theta_max      27.1110

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.182
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.81148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      199(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7244
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.554
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3367
_reflns_number_gt                2467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+1.4569P] 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         3367
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_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
Pd1 Pd 0.28488(4) 0.55581(4) 0.50669(2) 0.02832(12) Uani 1 1 d D . . . .
O5 O 0.6495(4) 0.9630(4) 0.73547(13) 0.0484(10) Uani 1 1 d . . . . .
O6 O 0.5782(4) 0.7096(4) 0.76894(12) 0.0317(7) Uani 1 1 d . . . . .
O7 O 0.2314(4) -0.0162(4) 0.72207(12) 0.0301(7) Uani 1 1 d . . . . .
O8 O 0.0553(4) -0.1278(4) 0.65989(13) 0.0391(9) Uani 1 1 d . . . . .
N3 N 0.3879(4) 0.6551(4) 0.57678(14) 0.0266(8) Uani 1 1 d . . . . .
N4 N 0.2475(4) 0.3567(4) 0.55757(14) 0.0255(8) Uani 1 1 d . . . . .
C1 C 0.4622(5) 0.8055(5) 0.58281(19) 0.0328(11) Uani 1 1 d . . . . .
H1 H 0.470870 0.876187 0.552084 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5274(5) 0.8627(6) 0.63224(18) 0.0310(11) Uani 1 1 d . . . . .
H2 H 0.579827 0.970684 0.635367 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5148(5) 0.7609(5) 0.67662(17) 0.0250(9) Uani 1 1 d . . . . .
C4 C 0.4395(5) 0.6030(5) 0.67112(17) 0.0254(10) Uani 1 1 d . . . . .
H4 H 0.431284 0.530342 0.701433 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3764(5) 0.5527(5) 0.62051(16) 0.0235(9) Uani 1 1 d . . . . .
C6 C 0.2954(5) 0.3866(5) 0.60986(17) 0.0235(9) Uani 1 1 d . . . . .
C7 C 0.2704(5) 0.2656(5) 0.64892(16) 0.0231(9) Uani 1 1 d . . . . .
H7 H 0.305305 0.287234 0.685431 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1945(5) 0.1133(5) 0.63474(17) 0.0251(10) Uani 1 1 d . . . . .
C9 C 0.1459(6) 0.0838(5) 0.58110(18) 0.0322(11) Uani 1 1 d . . . . .
H9 H 0.093725 -0.020216 0.570335 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1749(6) 0.2081(6) 0.54383(18) 0.0341(11) Uani 1 1 d . . . . .
H10 H 0.142256 0.187972 0.507055 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5880(5) 0.8243(6) 0.72971(18) 0.0296(10) Uani 1 1 d . . . . .
C12 C 0.6583(6) 0.7558(6) 0.82030(18) 0.0399(12) Uani 1 1 d . . . . .
H12A H 0.768122 0.784064 0.815393 0.060 Uiso 1 1 calc R U . . .
H12B H 0.654344 0.658631 0.845248 0.060 Uiso 1 1 calc R U . . .
H12C H 0.606645 0.856119 0.835029 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1651(5) -0.0163(5) 0.67767(17) 0.0245(9) Uani 1 1 d . . . . .
C14 C 0.0095(6) -0.2574(6) 0.6979(2) 0.0426(13) Uani 1 1 d . . . . .
H14A H -0.065170 -0.337839 0.679419 0.064 Uiso 1 1 calc R U . . .
H14B H -0.039947 -0.200889 0.727318 0.064 Uiso 1 1 calc R U . . .
H14C H 0.102851 -0.320649 0.712375 0.064 Uiso 1 1 calc R U . . .
N1 N 0.3172(6) 0.7665(5) 0.46248(17) 0.0360(13) Uani 0.907(9) 1 d D . P A 1
O1 O 0.4180(6) 0.7714(6) 0.4319(2) 0.089(2) Uani 0.907(9) 1 d D . P A 1
O2 O 0.2306(9) 0.8901(10) 0.4655(3) 0.0728(17) Uani 0.907(9) 1 d D . P A 1
O1A O 0.384(6) 0.733(5) 0.462(2) 0.089(2) Uani 0.093(9) 1 d D . P A 2
N1A N 0.317(5) 0.880(5) 0.4509(16) 0.0360(13) Uani 0.093(9) 1 d D . P A 2
O2A O 0.186(8) 0.881(12) 0.474(4) 0.0728(17) Uani 0.093(9) 1 d D . P A 2
N2 N 0.1757(5) 0.4514(5) 0.43996(15) 0.0325(11) Uani 0.719(6) 1 d D . P A 3
O3 O 0.2529(6) 0.4329(7) 0.40033(18) 0.0474(15) Uani 0.719(6) 1 d D . P A 3
O4 O 0.0386(6) 0.4090(8) 0.4374(2) 0.0525(17) Uani 0.719(6) 1 d D . P A 3
N2A N 0.1757(5) 0.4514(5) 0.43996(15) 0.0325(11) Uani 0.192(6) 1 d D . P A 4
O3A O 0.215(2) 0.3179(17) 0.4218(7) 0.0474(15) Uani 0.192(6) 1 d D . P A 4
O4A O 0.0597(19) 0.520(3) 0.4189(9) 0.0525(17) Uani 0.192(6) 1 d D . P A 4
O3B O 0.271(4) 0.394(4) 0.4440(10) 0.0474(15) Uani 0.089(6) 1 d D . P A 5
O4B O 0.037(6) 0.521(7) 0.432(2) 0.0525(17) Uani 0.089(6) 1 d D . P A 5
N2B N 0.136(4) 0.408(5) 0.4159(16) 0.0325(11) Uani 0.089(6) 1 d D . P A 5


_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
Pd1 O1A 2.002(10) . ?
Pd1 O3B 2.003(10) . ?
Pd1 N1 2.003(4) . ?
Pd1 N2A 2.012(4) . ?
Pd1 N2 2.012(4) . ?
Pd1 N4 2.040(3) . ?
Pd1 N3 2.044(3) . ?
O5 C11 1.201(5) . ?
O6 C11 1.330(5) . ?
O6 C12 1.448(5) . ?
O7 C13 1.202(5) . ?
O8 C13 1.325(5) . ?
O8 C14 1.456(5) . ?
N3 C1 1.331(5) . ?
N3 C5 1.359(5) . ?
N4 C10 1.340(5) . ?
N4 C6 1.355(5) . ?
C1 C2 1.384(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(6) . ?
C3 C11 1.501(6) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.476(6) . ?
C6 C7 1.382(6) . ?
C7 C8 1.380(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(6) . ?
C8 C13 1.505(6) . ?
C9 C10 1.376(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.195(5) . ?
N1 O2 1.217(7) . ?
O1A N1A 1.298(10) . ?
N1A O2A 1.300(10) . ?
N2 O4 1.212(6) . ?
N2 O3 1.240(5) . ?
N2A O3A 1.190(9) . ?
N2A O4A 1.206(10) . ?
O3B N2B 1.301(10) . ?
O4B N2B 1.300(10) . ?

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
O1A Pd1 N4 164.0(15) . . ?
O3B Pd1 N4 90.4(12) . . ?
N1 Pd1 N4 174.52(16) . . ?
N2A Pd1 N4 97.16(16) . . ?
N2 Pd1 N4 97.16(16) . . ?
O1A Pd1 N3 93(2) . . ?
O3B Pd1 N3 154.1(11) . . ?
N1 Pd1 N3 95.43(16) . . ?
N2A Pd1 N3 177.02(16) . . ?
N2 Pd1 N3 177.02(16) . . ?
N4 Pd1 N3 80.27(13) . . ?
C11 O6 C12 115.6(3) . . ?
C13 O8 C14 116.9(3) . . ?
C1 N3 C5 119.1(4) . . ?
C1 N3 Pd1 126.5(3) . . ?
C5 N3 Pd1 114.4(3) . . ?
C10 N4 C6 119.4(4) . . ?
C10 N4 Pd1 125.7(3) . . ?
C6 N4 Pd1 114.8(3) . . ?
N3 C1 C2 122.4(4) . . ?
N3 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 C11 118.0(4) . . ?
C4 C3 C11 122.3(4) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N3 C5 C4 121.2(4) . . ?
N3 C5 C6 115.4(4) . . ?
C4 C5 C6 123.4(4) . . ?
N4 C6 C7 120.7(4) . . ?
N4 C6 C5 115.0(4) . . ?
C7 C6 C5 124.2(4) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 C13 119.4(4) . . ?
C9 C8 C13 121.4(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N4 C10 C9 122.3(4) . . ?
N4 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O5 C11 O6 124.3(4) . . ?
O5 C11 C3 123.1(4) . . ?
O6 C11 C3 112.6(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.2(4) . . ?
O7 C13 C8 124.2(4) . . ?
O8 C13 C8 110.6(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 119.2(5) . . ?
O1 N1 Pd1 121.0(4) . . ?
O2 N1 Pd1 119.8(4) . . ?
N1A O1A Pd1 121(3) . . ?
O1A N1A O2A 107(6) . . ?
O4 N2 O3 120.0(5) . . ?
O4 N2 Pd1 122.3(4) . . ?
O3 N2 Pd1 117.7(4) . . ?
O3A N2A O4A 117.7(17) . . ?
O3A N2A Pd1 122.7(10) . . ?
O4A N2A Pd1 119.5(13) . . ?
N2B O3B Pd1 111(3) . . ?
O4B N2B O3B 118(4) . . ?

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
C5 N3 C1 C2 -0.6(7) . . . . ?
Pd1 N3 C1 C2 179.4(3) . . . . ?
N3 C1 C2 C3 -0.1(7) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C1 C2 C3 C11 179.2(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C11 C3 C4 C5 -179.3(4) . . . . ?
C1 N3 C5 C4 0.5(6) . . . . ?
Pd1 N3 C5 C4 -179.5(3) . . . . ?
C1 N3 C5 C6 -178.6(4) . . . . ?
Pd1 N3 C5 C6 1.4(5) . . . . ?
C3 C4 C5 N3 0.3(6) . . . . ?
C3 C4 C5 C6 179.3(4) . . . . ?
C10 N4 C6 C7 0.1(6) . . . . ?
Pd1 N4 C6 C7 176.9(3) . . . . ?
C10 N4 C6 C5 179.0(4) . . . . ?
Pd1 N4 C6 C5 -4.1(4) . . . . ?
N3 C5 C6 N4 1.8(5) . . . . ?
C4 C5 C6 N4 -177.2(4) . . . . ?
N3 C5 C6 C7 -179.3(4) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
N4 C6 C7 C8 -0.6(6) . . . . ?
C5 C6 C7 C8 -179.4(4) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C6 C7 C8 C13 -178.9(4) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C13 C8 C9 C10 179.3(4) . . . . ?
C6 N4 C10 C9 0.3(7) . . . . ?
Pd1 N4 C10 C9 -176.1(4) . . . . ?
C8 C9 C10 N4 -0.3(7) . . . . ?
C12 O6 C11 O5 -4.6(7) . . . . ?
C12 O6 C11 C3 174.9(4) . . . . ?
C2 C3 C11 O5 3.9(7) . . . . ?
C4 C3 C11 O5 -177.7(4) . . . . ?
C2 C3 C11 O6 -175.5(4) . . . . ?
C4 C3 C11 O6 2.9(6) . . . . ?
C14 O8 C13 O7 1.5(7) . . . . ?
C14 O8 C13 C8 -177.6(4) . . . . ?
C7 C8 C13 O7 -16.9(7) . . . . ?
C9 C8 C13 O7 163.6(4) . . . . ?
C7 C8 C13 O8 162.3(4) . . . . ?
C9 C8 C13 O8 -17.3(6) . . . . ?
Pd1 O1A N1A O2A 0(2) . . . . ?
Pd1 O3B N2B O4B 0(2) . . . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.115


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_180min-470nm_200K
_database_code_depnum_ccdc_archive 'CCDC 2151970'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_180min-470nm_200K 
;
PROBLEM: Short Inter D...A Contact O4B ..N4 . 2.81 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5713(5)
_cell_length_b                   7.8306(4)
_cell_length_c                   24.9557(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.877(5)
_cell_angle_gamma                90
_cell_volume                     1671.15(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    1698
_cell_measurement_theta_min      3.6680
_cell_measurement_theta_max      23.8440

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.165
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.83163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      199(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            6919
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.528
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3394
_reflns_number_gt                2149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²] 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         3394
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.969
_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
Pd1 Pd 0.30840(6) 0.54772(5) 0.50570(2) 0.03821(17) Uani 1 1 d D . . . .
O5 O 0.6412(5) 0.9736(5) 0.73274(16) 0.0551(12) Uani 1 1 d . . . . .
O6 O 0.5785(5) 0.7196(4) 0.76657(15) 0.0408(10) Uani 1 1 d . . . . .
O7 O 0.2314(4) -0.0041(4) 0.72249(14) 0.0373(10) Uani 1 1 d . . . . .
O8 O 0.0601(5) -0.1169(4) 0.66035(15) 0.0468(11) Uani 1 1 d . . . . .
N3 N 0.3954(5) 0.6543(5) 0.57515(16) 0.0304(11) Uani 1 1 d . . . . .
N4 N 0.2630(5) 0.3579(5) 0.55704(17) 0.0303(10) Uani 1 1 d . . . . .
C1 C 0.4669(6) 0.8056(7) 0.5800(2) 0.0364(14) Uani 1 1 d . . . . .
H1 H 0.475878 0.873474 0.548851 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5282(6) 0.8668(7) 0.6291(2) 0.0355(14) Uani 1 1 d . . . . .
H2 H 0.578174 0.975092 0.631462 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5159(6) 0.7681(6) 0.6747(2) 0.0307(13) Uani 1 1 d . . . . .
C4 C 0.4428(6) 0.6110(6) 0.6696(2) 0.0294(12) Uani 1 1 d . . . . .
H4 H 0.433160 0.541452 0.700395 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3832(6) 0.5546(6) 0.6194(2) 0.0276(12) Uani 1 1 d . . . . .
C6 C 0.3054(6) 0.3897(6) 0.6097(2) 0.0283(12) Uani 1 1 d . . . . .
C7 C 0.2748(6) 0.2728(6) 0.6489(2) 0.0282(12) Uani 1 1 d . . . . .
H7 H 0.304802 0.296605 0.685479 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2004(6) 0.1204(6) 0.6350(2) 0.0293(13) Uani 1 1 d . . . . .
C9 C 0.1585(7) 0.0901(6) 0.5814(2) 0.0358(14) Uani 1 1 d . . . . .
H9 H 0.106349 -0.012640 0.570634 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1935(7) 0.2107(7) 0.5435(2) 0.0397(15) Uani 1 1 d . . . . .
H10 H 0.166932 0.187754 0.506633 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5839(6) 0.8337(7) 0.7274(2) 0.0343(13) Uani 1 1 d . . . . .
C12 C 0.6540(7) 0.7693(7) 0.8178(2) 0.0484(17) Uani 1 1 d . . . . .
H12A H 0.761502 0.805620 0.812812 0.073 Uiso 1 1 calc R U . . .
H12B H 0.655579 0.671975 0.842542 0.073 Uiso 1 1 calc R U . . .
H12C H 0.596225 0.863966 0.832836 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1677(7) -0.0047(6) 0.6783(2) 0.0314(13) Uani 1 1 d . . . . .
C14 C 0.0120(8) -0.2426(7) 0.6992(2) 0.0494(18) Uani 1 1 d . . . . .
H14A H -0.057306 -0.326831 0.680805 0.074 Uiso 1 1 calc R U . . .
H14B H -0.043669 -0.184977 0.727048 0.074 Uiso 1 1 calc R U . . .
H14C H 0.104544 -0.300467 0.715674 0.074 Uiso 1 1 calc R U . . .
N1 N 0.322(2) 0.7563(18) 0.4595(7) 0.057(3) Uani 0.278(7) 1 d D . P A 1
O1 O 0.3958(19) 0.740(2) 0.4208(6) 0.0564(18) Uani 0.278(7) 1 d D . P A 1
O2 O 0.254(3) 0.883(3) 0.4708(12) 0.058(2) Uani 0.278(7) 1 d D . P A 1
O1A O 0.3813(8) 0.7365(8) 0.4570(3) 0.0564(18) Uani 0.722(7) 1 d D . P A 2
N1A N 0.2971(10) 0.8710(10) 0.4497(4) 0.057(3) Uani 0.722(7) 1 d D . P A 2
O2A O 0.1743(8) 0.8660(9) 0.4755(3) 0.058(2) Uani 0.722(7) 1 d D . P A 2
N2 N 0.1831(14) 0.4573(17) 0.4411(4) 0.051(2) Uani 0.273(8) 1 d D . P A 3
O3 O 0.2529(19) 0.448(2) 0.4007(6) 0.059(2) Uani 0.273(8) 1 d D . P A 3
O4 O 0.0481(18) 0.421(3) 0.4399(13) 0.078(3) Uani 0.273(8) 1 d D . P A 3
N2A N 0.1831(14) 0.4573(17) 0.4411(4) 0.051(2) Uani 0.115(9) 1 d D . P A 4
O3A O 0.214(5) 0.324(4) 0.4207(16) 0.059(2) Uani 0.115(9) 1 d D . P A 4
O4A O 0.067(4) 0.501(9) 0.415(2) 0.078(3) Uani 0.115(9) 1 d D . P A 4
O3B O 0.2645(9) 0.3996(11) 0.4406(3) 0.059(2) Uani 0.612(7) 1 d D . P A 5
O4B O 0.0409(12) 0.5182(17) 0.4333(5) 0.078(3) Uani 0.612(7) 1 d D . P A 5
N2B N 0.1293(10) 0.4104(12) 0.4144(4) 0.051(2) Uani 0.612(7) 1 d D . P A 5


_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
Pd1 N2A 2.005(7) . ?
Pd1 N2 2.005(7) . ?
Pd1 N1 2.007(10) . ?
Pd1 O3B 2.011(6) . ?
Pd1 N4 2.018(4) . ?
Pd1 N3 2.020(4) . ?
Pd1 O1A 2.039(5) . ?
O5 C11 1.205(6) . ?
O6 C11 1.327(7) . ?
O6 C12 1.447(6) . ?
O7 C13 1.197(6) . ?
O8 C13 1.329(6) . ?
O8 C14 1.460(6) . ?
N3 C1 1.335(6) . ?
N3 C5 1.361(6) . ?
N4 C10 1.330(6) . ?
N4 C6 1.362(6) . ?
C1 C2 1.385(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(7) . ?
C3 C11 1.494(7) . ?
C4 C5 1.393(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.466(7) . ?
C6 C7 1.378(7) . ?
C7 C8 1.386(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(7) . ?
C8 C13 1.500(7) . ?
C9 C10 1.383(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.196(10) . ?
N1 O2 1.197(10) . ?
O1A N1A 1.282(7) . ?
N1A O2A 1.271(8) . ?
N2 O4 1.190(10) . ?
N2 O3 1.210(10) . ?
N2A O4A 1.196(10) . ?
N2A O3A 1.200(10) . ?
O3B N2B 1.294(8) . ?
O4B N2B 1.248(9) . ?

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
N2A Pd1 N4 97.7(4) . . ?
N2 Pd1 N4 97.7(4) . . ?
N1 Pd1 N4 170.3(5) . . ?
O3B Pd1 N4 93.1(3) . . ?
N2A Pd1 N3 169.2(4) . . ?
N2 Pd1 N3 169.2(4) . . ?
N1 Pd1 N3 97.1(6) . . ?
O3B Pd1 N3 165.8(2) . . ?
N4 Pd1 N3 80.53(17) . . ?
N4 Pd1 O1A 173.2(2) . . ?
N3 Pd1 O1A 95.8(3) . . ?
C11 O6 C12 115.7(4) . . ?
C13 O8 C14 116.3(4) . . ?
C1 N3 C5 119.6(4) . . ?
C1 N3 Pd1 125.8(4) . . ?
C5 N3 Pd1 114.5(3) . . ?
C10 N4 C6 119.3(4) . . ?
C10 N4 Pd1 125.4(4) . . ?
C6 N4 Pd1 115.3(3) . . ?
N3 C1 C2 122.2(5) . . ?
N3 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 C11 122.3(5) . . ?
C2 C3 C11 119.0(5) . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N3 C5 C4 120.3(5) . . ?
N3 C5 C6 115.5(4) . . ?
C4 C5 C6 124.2(5) . . ?
N4 C6 C7 120.8(4) . . ?
N4 C6 C5 114.1(4) . . ?
C7 C6 C5 125.1(5) . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 C13 122.4(5) . . ?
C7 C8 C13 119.2(5) . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N4 C10 C9 122.1(5) . . ?
N4 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O5 C11 O6 124.4(5) . . ?
O5 C11 C3 122.8(5) . . ?
O6 C11 C3 112.7(5) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.2(5) . . ?
O7 C13 C8 124.4(5) . . ?
O8 C13 C8 110.4(5) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 125.0(18) . . ?
O1 N1 Pd1 115.6(13) . . ?
O2 N1 Pd1 119.3(18) . . ?
N1A O1A Pd1 119.2(5) . . ?
O2A N1A O1A 112.4(7) . . ?
O4 N2 O3 120.0(19) . . ?
O4 N2 Pd1 124.9(18) . . ?
O3 N2 Pd1 115.0(11) . . ?
O4A N2A O3A 103(4) . . ?
O4A N2A Pd1 135(4) . . ?
O3A N2A Pd1 122(2) . . ?
N2B O3B Pd1 118.8(6) . . ?
O4B N2B O3B 113.6(10) . . ?

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
C5 N3 C1 C2 -0.8(8) . . . . ?
Pd1 N3 C1 C2 -177.7(4) . . . . ?
N3 C1 C2 C3 0.2(8) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C1 C2 C3 C11 179.3(5) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C11 C3 C4 C5 -179.1(5) . . . . ?
C1 N3 C5 C4 0.9(7) . . . . ?
Pd1 N3 C5 C4 178.1(4) . . . . ?
C1 N3 C5 C6 -178.9(4) . . . . ?
Pd1 N3 C5 C6 -1.7(6) . . . . ?
C3 C4 C5 N3 -0.5(8) . . . . ?
C3 C4 C5 C6 179.3(5) . . . . ?
C10 N4 C6 C7 -1.1(8) . . . . ?
Pd1 N4 C6 C7 177.4(4) . . . . ?
C10 N4 C6 C5 179.0(5) . . . . ?
Pd1 N4 C6 C5 -2.5(6) . . . . ?
N3 C5 C6 N4 2.8(7) . . . . ?
C4 C5 C6 N4 -177.1(5) . . . . ?
N3 C5 C6 C7 -177.1(5) . . . . ?
C4 C5 C6 C7 3.1(8) . . . . ?
N4 C6 C7 C8 0.1(8) . . . . ?
C5 C6 C7 C8 -180.0(5) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
C6 C7 C8 C13 -179.8(5) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C13 C8 C9 C10 -179.5(5) . . . . ?
C6 N4 C10 C9 1.8(8) . . . . ?
Pd1 N4 C10 C9 -176.4(4) . . . . ?
C8 C9 C10 N4 -1.7(9) . . . . ?
C12 O6 C11 O5 -2.8(8) . . . . ?
C12 O6 C11 C3 175.1(4) . . . . ?
C4 C3 C11 O5 -176.4(5) . . . . ?
C2 C3 C11 O5 4.5(8) . . . . ?
C4 C3 C11 O6 5.7(7) . . . . ?
C2 C3 C11 O6 -173.4(5) . . . . ?
C14 O8 C13 O7 3.3(8) . . . . ?
C14 O8 C13 C8 -177.5(5) . . . . ?
C9 C8 C13 O7 161.9(5) . . . . ?
C7 C8 C13 O7 -18.3(8) . . . . ?
C9 C8 C13 O8 -17.3(7) . . . . ?
C7 C8 C13 O8 162.5(5) . . . . ?
Pd1 O1A N1A O2A 0.1(10) . . . . ?
Pd1 O3B N2B O4B 1.2(13) . . . . ?

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.114


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_60min-470nm_200K
_database_code_depnum_ccdc_archive 'CCDC 2151968'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_60min-470nm_200K 
;
PROBLEM: Short Inter D...A Contact N4 ..O4B . 2.73 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5600(5)
_cell_length_b                   7.7921(3)
_cell_length_c                   24.9650(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.916(4)
_cell_angle_gamma                90
_cell_volume                     1661.29(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    2069
_cell_measurement_theta_min      3.6770
_cell_measurement_theta_max      25.7860

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.172
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.84636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      199(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7278
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.537
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3397
_reflns_number_gt                2249
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+1.1605P] 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         3397
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_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
Pd1 Pd 0.29907(5) 0.55073(5) 0.50652(2) 0.03903(15) Uani 1 1 d D . . . .
O5 O 0.6451(5) 0.9658(5) 0.73402(15) 0.0569(11) Uani 1 1 d . . . . .
O6 O 0.5789(4) 0.7125(4) 0.76745(14) 0.0392(9) Uani 1 1 d . . . . .
O7 O 0.2316(4) -0.0118(4) 0.72224(13) 0.0355(8) Uani 1 1 d . . . . .
O8 O 0.0591(5) -0.1246(4) 0.65985(13) 0.0461(10) Uani 1 1 d . . . . .
N3 N 0.3937(5) 0.6529(5) 0.57594(15) 0.0315(9) Uani 1 1 d . . . . .
N4 N 0.2570(5) 0.3560(5) 0.55767(15) 0.0326(10) Uani 1 1 d . . . . .
C1 C 0.4671(6) 0.8043(6) 0.5814(2) 0.0388(13) Uani 1 1 d . . . . .
H1 H 0.476586 0.873911 0.550569 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5295(6) 0.8622(6) 0.6307(2) 0.0387(13) Uani 1 1 d . . . . .
H2 H 0.580979 0.970172 0.633380 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5167(6) 0.7622(6) 0.67598(19) 0.0297(11) Uani 1 1 d . . . . .
C4 C 0.4415(5) 0.6050(6) 0.67028(19) 0.0279(11) Uani 1 1 d . . . . .
H4 H 0.431185 0.534047 0.700772 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3813(5) 0.5513(6) 0.61987(18) 0.0264(10) Uani 1 1 d . . . . .
C6 C 0.3006(6) 0.3865(5) 0.61002(19) 0.0275(11) Uani 1 1 d . . . . .
C7 C 0.2734(5) 0.2677(6) 0.64907(19) 0.0289(11) Uani 1 1 d . . . . .
H7 H 0.306003 0.289999 0.685551 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1985(6) 0.1160(6) 0.63484(19) 0.0299(11) Uani 1 1 d . . . . .
C9 C 0.1545(6) 0.0851(6) 0.5814(2) 0.0394(13) Uani 1 1 d . . . . .
H9 H 0.102970 -0.018543 0.570737 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1869(6) 0.2080(6) 0.5438(2) 0.0389(13) Uani 1 1 d . . . . .
H10 H 0.158503 0.186405 0.506999 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5870(6) 0.8259(6) 0.7287(2) 0.0361(12) Uani 1 1 d . . . . .
C12 C 0.6569(7) 0.7601(7) 0.8187(2) 0.0480(15) Uani 1 1 d . . . . .
H12A H 0.763522 0.798957 0.813198 0.072 Uiso 1 1 calc R U . . .
H12B H 0.661190 0.660568 0.842709 0.072 Uiso 1 1 calc R U . . .
H12C H 0.598648 0.853033 0.834702 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1670(6) -0.0128(5) 0.6780(2) 0.0298(11) Uani 1 1 d . . . . .
C14 C 0.0120(7) -0.2529(6) 0.6984(2) 0.0469(15) Uani 1 1 d . . . . .
H14A H -0.061945 -0.333527 0.680365 0.070 Uiso 1 1 calc R U . . .
H14B H -0.038131 -0.195530 0.727695 0.070 Uiso 1 1 calc R U . . .
H14C H 0.104641 -0.315465 0.713077 0.070 Uiso 1 1 calc R U . . .
N1 N 0.3209(12) 0.7605(10) 0.4608(3) 0.049(2) Uani 0.547(7) 1 d D . P A 1
O1 O 0.4037(10) 0.7550(11) 0.4251(3) 0.072(2) Uani 0.547(7) 1 d D . P A 1
O2 O 0.2416(18) 0.8861(16) 0.4662(6) 0.077(3) Uani 0.547(7) 1 d D . P A 1
O1A O 0.3856(14) 0.7355(14) 0.4592(5) 0.072(2) Uani 0.453(7) 1 d D . P A 2
N1A N 0.3065(13) 0.8730(14) 0.4513(5) 0.049(2) Uani 0.453(7) 1 d D . P A 2
O2A O 0.179(2) 0.871(2) 0.4765(8) 0.077(3) Uani 0.453(7) 1 d D . P A 2
N2 N 0.1804(8) 0.4529(9) 0.4411(2) 0.0435(18) Uani 0.465(6) 1 d D . P A 3
O3 O 0.2522(11) 0.4417(12) 0.4003(3) 0.060(2) Uani 0.465(6) 1 d D . P A 3
O4 O 0.0453(10) 0.4161(15) 0.4408(4) 0.060(2) Uani 0.465(6) 1 d D . P A 3
N2A N 0.1804(8) 0.4529(9) 0.4411(2) 0.0435(18) Uani 0.180(7) 1 d D . P A 4
O3A O 0.203(3) 0.3111(18) 0.4244(9) 0.060(2) Uani 0.180(7) 1 d D . P A 4
O4A O 0.077(2) 0.529(4) 0.4167(11) 0.060(2) Uani 0.180(7) 1 d D . P A 4
O3B O 0.2686(15) 0.3979(15) 0.4415(4) 0.060(2) Uani 0.356(6) 1 d D . P A 5
O4B O 0.0368(16) 0.520(2) 0.4300(6) 0.060(2) Uani 0.356(6) 1 d D . P A 5
N2B N 0.1337(15) 0.4097(16) 0.4146(5) 0.0435(18) Uani 0.356(6) 1 d D . P A 5


_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
Pd1 N1 2.009(7) . ?
Pd1 N2A 2.013(5) . ?
Pd1 N2 2.013(5) . ?
Pd1 O3B 2.015(8) . ?
Pd1 N3 2.025(4) . ?
Pd1 N4 2.031(4) . ?
Pd1 O1A 2.034(8) . ?
O5 C11 1.202(6) . ?
O6 C11 1.317(6) . ?
O6 C12 1.450(5) . ?
O7 C13 1.201(5) . ?
O8 C13 1.326(6) . ?
O8 C14 1.464(5) . ?
N3 C1 1.340(6) . ?
N3 C5 1.363(5) . ?
N4 C10 1.335(6) . ?
N4 C6 1.355(6) . ?
C1 C2 1.382(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(6) . ?
C3 C11 1.493(6) . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(6) . ?
C6 C7 1.376(6) . ?
C7 C8 1.380(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(6) . ?
C8 C13 1.510(6) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.178(8) . ?
N1 O2 1.204(9) . ?
O1A N1A 1.276(9) . ?
N1A O2A 1.298(9) . ?
N2 O4 1.191(8) . ?
N2 O3 1.228(8) . ?
N2A O4A 1.196(10) . ?
N2A O3A 1.201(10) . ?
O3B N2B 1.299(9) . ?
O4B N2B 1.273(9) . ?

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
N1 Pd1 N3 96.8(3) . . ?
N2A Pd1 N3 173.3(2) . . ?
N2 Pd1 N3 173.3(2) . . ?
O3B Pd1 N3 160.6(4) . . ?
N1 Pd1 N4 172.7(3) . . ?
N2A Pd1 N4 97.2(2) . . ?
N2 Pd1 N4 97.2(2) . . ?
O3B Pd1 N4 92.6(4) . . ?
N3 Pd1 N4 80.40(15) . . ?
N3 Pd1 O1A 94.5(5) . . ?
N4 Pd1 O1A 168.9(4) . . ?
C11 O6 C12 115.6(4) . . ?
C13 O8 C14 116.1(4) . . ?
C1 N3 C5 119.4(4) . . ?
C1 N3 Pd1 126.2(3) . . ?
C5 N3 Pd1 114.3(3) . . ?
C10 N4 C6 119.4(4) . . ?
C10 N4 Pd1 125.4(3) . . ?
C6 N4 Pd1 115.2(3) . . ?
N3 C1 C2 121.9(5) . . ?
N3 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 C11 118.9(4) . . ?
C4 C3 C11 122.7(4) . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N3 C5 C4 120.5(4) . . ?
N3 C5 C6 115.7(4) . . ?
C4 C5 C6 123.7(4) . . ?
N4 C6 C7 121.1(4) . . ?
N4 C6 C5 114.2(4) . . ?
C7 C6 C5 124.7(4) . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 119.3(4) . . ?
C7 C8 C13 119.2(4) . . ?
C9 C8 C13 121.5(4) . . ?
C8 C9 C10 118.7(5) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N4 C10 C9 122.0(4) . . ?
N4 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O5 C11 O6 124.7(5) . . ?
O5 C11 C3 122.6(5) . . ?
O6 C11 C3 112.7(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.8(4) . . ?
O7 C13 C8 123.9(4) . . ?
O8 C13 C8 110.3(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 119.1(9) . . ?
O1 N1 Pd1 119.0(7) . . ?
O2 N1 Pd1 121.5(8) . . ?
N1A O1A Pd1 118.3(9) . . ?
O1A N1A O2A 111.9(15) . . ?
O4 N2 O3 121.2(8) . . ?
O4 N2 Pd1 122.2(7) . . ?
O3 N2 Pd1 116.5(6) . . ?
O4A N2A O3A 114(2) . . ?
O4A N2A Pd1 122.6(18) . . ?
O3A N2A Pd1 123.1(13) . . ?
N2B O3B Pd1 115.9(9) . . ?
O4B N2B O3B 117.8(13) . . ?

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
C5 N3 C1 C2 -0.8(7) . . . . ?
Pd1 N3 C1 C2 -179.3(4) . . . . ?
N3 C1 C2 C3 0.0(8) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C1 C2 C3 C11 179.1(5) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C11 C3 C4 C5 -178.6(4) . . . . ?
C1 N3 C5 C4 1.2(7) . . . . ?
Pd1 N3 C5 C4 179.8(3) . . . . ?
C1 N3 C5 C6 -179.2(4) . . . . ?
Pd1 N3 C5 C6 -0.6(5) . . . . ?
C3 C4 C5 N3 -0.8(7) . . . . ?
C3 C4 C5 C6 179.7(4) . . . . ?
C10 N4 C6 C7 -0.2(7) . . . . ?
Pd1 N4 C6 C7 177.6(4) . . . . ?
C10 N4 C6 C5 178.0(4) . . . . ?
Pd1 N4 C6 C5 -4.2(5) . . . . ?
N3 C5 C6 N4 3.2(6) . . . . ?
C4 C5 C6 N4 -177.3(4) . . . . ?
N3 C5 C6 C7 -178.6(4) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
N4 C6 C7 C8 -0.9(7) . . . . ?
C5 C6 C7 C8 -179.0(4) . . . . ?
C6 C7 C8 C9 1.1(7) . . . . ?
C6 C7 C8 C13 -179.2(4) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C13 C8 C9 C10 -179.9(5) . . . . ?
C6 N4 C10 C9 1.2(8) . . . . ?
Pd1 N4 C10 C9 -176.3(4) . . . . ?
C8 C9 C10 N4 -1.1(8) . . . . ?
C12 O6 C11 O5 -4.6(8) . . . . ?
C12 O6 C11 C3 174.9(4) . . . . ?
C2 C3 C11 O5 5.2(8) . . . . ?
C4 C3 C11 O5 -176.1(5) . . . . ?
C2 C3 C11 O6 -174.3(5) . . . . ?
C4 C3 C11 O6 4.4(7) . . . . ?
C14 O8 C13 O7 2.5(7) . . . . ?
C14 O8 C13 C8 -177.4(4) . . . . ?
C7 C8 C13 O7 -17.2(7) . . . . ?
C9 C8 C13 O7 162.6(5) . . . . ?
C7 C8 C13 O8 162.7(4) . . . . ?
C9 C8 C13 O8 -17.5(7) . . . . ?
Pd1 O1A N1A O2A 0.5(16) . . . . ?
Pd1 O3B N2B O4B 2.9(16) . . . . ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.110


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_600min-470nm_200K
_database_code_depnum_ccdc_archive 'CCDC 2151972'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_600min-470nm_200K 
;
PROBLEM: Short Inter D...A Contact O4B ..N4 . 2.84 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5715(4)
_cell_length_b                   7.8480(4)
_cell_length_c                   24.9357(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.900(5)
_cell_angle_gamma                90
_cell_volume                     1673.52(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    1813
_cell_measurement_theta_min      3.6570
_cell_measurement_theta_max      23.8510

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.163
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.78231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      199(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7306
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.524
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3414
_reflns_number_gt                2270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²] 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         3414
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.984
_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
Pd1 Pd 0.31136(5) 0.54682(5) 0.50525(2) 0.03504(14) Uani 1 1 d D . . . .
O5 O 0.6392(5) 0.9777(5) 0.73209(15) 0.0561(12) Uani 1 1 d . . . . .
O6 O 0.5795(4) 0.7232(4) 0.76607(14) 0.0393(9) Uani 1 1 d . . . . .
O7 O 0.2307(4) 0.0003(4) 0.72263(14) 0.0369(9) Uani 1 1 d . . . . .
O8 O 0.0602(4) -0.1130(4) 0.66051(14) 0.0433(10) Uani 1 1 d . . . . .
N3 N 0.3956(5) 0.6543(5) 0.57478(15) 0.0289(10) Uani 1 1 d . . . . .
N4 N 0.2655(5) 0.3576(5) 0.55675(15) 0.0281(9) Uani 1 1 d . . . . .
C1 C 0.4680(6) 0.8064(6) 0.5793(2) 0.0329(12) Uani 1 1 d . . . . .
H1 H 0.478187 0.872797 0.547896 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5278(6) 0.8686(6) 0.6281(2) 0.0346(13) Uani 1 1 d . . . . .
H2 H 0.576718 0.977168 0.630418 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5155(6) 0.7700(6) 0.67400(19) 0.0295(12) Uani 1 1 d . . . . .
C4 C 0.4421(5) 0.6123(6) 0.66920(19) 0.0279(11) Uani 1 1 d . . . . .
H4 H 0.432642 0.542922 0.700040 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3826(5) 0.5568(6) 0.61914(18) 0.0249(10) Uani 1 1 d . . . . .
C6 C 0.3054(5) 0.3904(6) 0.60931(19) 0.0250(11) Uani 1 1 d . . . . .
C7 C 0.2759(5) 0.2756(6) 0.64915(19) 0.0262(11) Uani 1 1 d . . . . .
H7 H 0.306407 0.300088 0.685676 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2009(6) 0.1233(6) 0.63512(19) 0.0269(11) Uani 1 1 d . . . . .
C9 C 0.1602(6) 0.0918(6) 0.5817(2) 0.0328(12) Uani 1 1 d . . . . .
H9 H 0.108529 -0.011240 0.571140 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1948(6) 0.2109(6) 0.5435(2) 0.0347(13) Uani 1 1 d . . . . .
H10 H 0.167408 0.187610 0.506631 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5842(6) 0.8380(7) 0.7270(2) 0.0349(13) Uani 1 1 d . . . . .
C12 C 0.6549(7) 0.7729(7) 0.8176(2) 0.0475(15) Uani 1 1 d . . . . .
H12A H 0.762722 0.808056 0.812769 0.071 Uiso 1 1 calc R U . . .
H12B H 0.655212 0.676162 0.842447 0.071 Uiso 1 1 calc R U . . .
H12C H 0.597494 0.868143 0.832366 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1674(6) -0.0006(6) 0.6782(2) 0.0314(12) Uani 1 1 d . . . . .
C14 C 0.0115(7) -0.2379(7) 0.6995(2) 0.0534(17) Uani 1 1 d . . . . .
H14A H -0.058839 -0.321238 0.681300 0.080 Uiso 1 1 calc R U . . .
H14B H -0.043192 -0.179600 0.727524 0.080 Uiso 1 1 calc R U . . .
H14C H 0.103740 -0.296490 0.715915 0.080 Uiso 1 1 calc R U . . .
N1 N 0.321(2) 0.7561(19) 0.4594(7) 0.051(2) Uani 0.203(7) 1 d D . P A 1
O1 O 0.395(2) 0.738(3) 0.4208(8) 0.0509(15) Uani 0.203(7) 1 d D . P A 1
O2 O 0.255(4) 0.885(3) 0.4704(14) 0.0517(18) Uani 0.203(7) 1 d D . P A 1
O1A O 0.3805(6) 0.7352(7) 0.4562(2) 0.0509(15) Uani 0.797(7) 1 d D . P A 2
N1A N 0.2947(8) 0.8696(9) 0.4494(3) 0.051(2) Uani 0.797(7) 1 d D . P A 2
O2A O 0.1752(7) 0.8654(6) 0.4762(2) 0.0517(18) Uani 0.797(7) 1 d D . P A 2
N2 N 0.1826(16) 0.4574(19) 0.4413(4) 0.050(2) Uani 0.205(7) 1 d D . P A 3
O3 O 0.253(2) 0.449(3) 0.4011(7) 0.0540(19) Uani 0.205(7) 1 d D . P A 3
O4 O 0.048(2) 0.418(4) 0.4393(16) 0.077(3) Uani 0.205(7) 1 d D . P A 3
N2A N 0.1826(16) 0.4574(19) 0.4413(4) 0.050(2) Uani 0.095(8) 1 d D . P A 4
O3A O 0.213(6) 0.324(4) 0.4210(17) 0.0540(19) Uani 0.095(8) 1 d D . P A 4
O4A O 0.067(4) 0.492(10) 0.414(2) 0.077(3) Uani 0.095(8) 1 d D . P A 4
O3B O 0.2643(7) 0.4006(8) 0.4401(2) 0.0540(19) Uani 0.700(7) 1 d D . P A 5
O4B O 0.0412(9) 0.5141(12) 0.4335(4) 0.077(3) Uani 0.700(7) 1 d D . P A 5
N2B N 0.1291(8) 0.4103(10) 0.4136(3) 0.050(2) Uani 0.700(7) 1 d D . P A 5


_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
Pd1 N2A 2.004(7) . ?
Pd1 N2 2.004(7) . ?
Pd1 N1 2.005(10) . ?
Pd1 O3B 2.007(5) . ?
Pd1 N3 2.017(4) . ?
Pd1 N4 2.019(4) . ?
Pd1 O1A 2.032(4) . ?
O5 C11 1.197(5) . ?
O6 C11 1.330(6) . ?
O6 C12 1.452(5) . ?
O7 C13 1.199(5) . ?
O8 C13 1.328(6) . ?
O8 C14 1.462(6) . ?
N3 C1 1.346(6) . ?
N3 C5 1.356(6) . ?
N4 C10 1.332(6) . ?
N4 C6 1.357(5) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(6) . ?
C3 C11 1.507(6) . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.477(6) . ?
C6 C7 1.377(6) . ?
C7 C8 1.391(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(6) . ?
C8 C13 1.492(7) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.196(10) . ?
N1 O2 1.200(10) . ?
O1A N1A 1.290(6) . ?
N1A O2A 1.261(7) . ?
N2 O4 1.192(10) . ?
N2 O3 1.205(10) . ?
N2A O4A 1.196(10) . ?
N2A O3A 1.199(10) . ?
O3A O4A 1.81(6) . ?
O3B N2B 1.296(7) . ?
O4B N2B 1.236(7) . ?

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
N2A Pd1 N3 167.5(5) . . ?
N2 Pd1 N3 167.5(5) . . ?
N1 Pd1 N3 97.0(6) . . ?
O3B Pd1 N3 167.2(2) . . ?
N2A Pd1 N4 97.4(5) . . ?
N2 Pd1 N4 97.4(5) . . ?
N1 Pd1 N4 169.0(6) . . ?
O3B Pd1 N4 93.3(2) . . ?
N3 Pd1 N4 80.50(15) . . ?
N3 Pd1 O1A 96.4(2) . . ?
N4 Pd1 O1A 174.2(2) . . ?
C11 O6 C12 115.6(4) . . ?
C13 O8 C14 116.5(4) . . ?
C1 N3 C5 119.6(4) . . ?
C1 N3 Pd1 125.4(3) . . ?
C5 N3 Pd1 114.9(3) . . ?
C10 N4 C6 119.0(4) . . ?
C10 N4 Pd1 125.6(3) . . ?
C6 N4 Pd1 115.3(3) . . ?
N3 C1 C2 122.0(5) . . ?
N3 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 C11 122.6(5) . . ?
C2 C3 C11 118.5(5) . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N3 C5 C4 120.8(4) . . ?
N3 C5 C6 115.1(4) . . ?
C4 C5 C6 124.1(4) . . ?
N4 C6 C7 121.7(4) . . ?
N4 C6 C5 114.1(4) . . ?
C7 C6 C5 124.1(4) . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 C13 122.1(4) . . ?
C7 C8 C13 119.2(4) . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N4 C10 C9 121.9(5) . . ?
N4 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O5 C11 O6 125.0(5) . . ?
O5 C11 C3 123.0(5) . . ?
O6 C11 C3 111.9(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.8(5) . . ?
O7 C13 C8 124.3(5) . . ?
O8 C13 C8 110.9(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 124(2) . . ?
O1 N1 Pd1 114.0(14) . . ?
O2 N1 Pd1 122(2) . . ?
N1A O1A Pd1 119.1(4) . . ?
O2A N1A O1A 112.6(6) . . ?
O4 N2 O3 119(2) . . ?
O4 N2 Pd1 127(2) . . ?
O3 N2 Pd1 113.8(13) . . ?
O4A N2A O3A 98(4) . . ?
O4A N2A Pd1 140(4) . . ?
O3A N2A Pd1 121(2) . . ?
N2A O3A O4A 41(2) . . ?
N2A O4A O3A 41(2) . . ?
N2B O3B Pd1 120.1(5) . . ?
O4B N2B O3B 112.5(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
C5 N3 C1 C2 -1.2(7) . . . . ?
Pd1 N3 C1 C2 -177.4(4) . . . . ?
N3 C1 C2 C3 1.2(7) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C1 C2 C3 C11 178.8(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C11 C3 C4 C5 -179.4(4) . . . . ?
C1 N3 C5 C4 0.5(7) . . . . ?
Pd1 N3 C5 C4 177.2(3) . . . . ?
C1 N3 C5 C6 -178.2(4) . . . . ?
Pd1 N3 C5 C6 -1.6(5) . . . . ?
C3 C4 C5 N3 0.1(7) . . . . ?
C3 C4 C5 C6 178.8(4) . . . . ?
C10 N4 C6 C7 0.6(7) . . . . ?
Pd1 N4 C6 C7 177.7(4) . . . . ?
C10 N4 C6 C5 -179.9(4) . . . . ?
Pd1 N4 C6 C5 -2.8(5) . . . . ?
N3 C5 C6 N4 2.9(6) . . . . ?
C4 C5 C6 N4 -175.8(4) . . . . ?
N3 C5 C6 C7 -177.6(4) . . . . ?
C4 C5 C6 C7 3.7(7) . . . . ?
N4 C6 C7 C8 -1.1(7) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C6 C7 C8 C13 -179.4(4) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C13 C8 C9 C10 -179.7(5) . . . . ?
C6 N4 C10 C9 0.3(7) . . . . ?
Pd1 N4 C10 C9 -176.4(4) . . . . ?
C8 C9 C10 N4 -0.7(8) . . . . ?
C12 O6 C11 O5 -3.2(8) . . . . ?
C12 O6 C11 C3 175.2(4) . . . . ?
C4 C3 C11 O5 -175.3(5) . . . . ?
C2 C3 C11 O5 5.4(8) . . . . ?
C4 C3 C11 O6 6.3(7) . . . . ?
C2 C3 C11 O6 -173.0(4) . . . . ?
C14 O8 C13 O7 3.4(8) . . . . ?
C14 O8 C13 C8 -177.5(4) . . . . ?
C9 C8 C13 O7 161.6(5) . . . . ?
C7 C8 C13 O7 -18.3(8) . . . . ?
C9 C8 C13 O8 -17.4(7) . . . . ?
C7 C8 C13 O8 162.7(4) . . . . ?
Pd1 O1A N1A O2A 1.0(8) . . . . ?
Pd1 N2A O3A O4A 177(2) . . . . ?
Pd1 N2A O4A O3A -176(3) . . . . ?
Pd1 O3B N2B O4B -0.5(11) . . . . ?

_refine_diff_density_max         0.892
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.114


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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. 
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#######################################################################

data_Poly2_30min-470nm_200K
_database_code_depnum_ccdc_archive 'CCDC 2151967'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_30min-470nm_200K 
;
PROBLEM: Short Inter D...A Contact N4 ..O4B . 2.68 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5491(5)
_cell_length_b                   7.7738(3)
_cell_length_c                   24.9629(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.133(4)
_cell_angle_gamma                90
_cell_volume                     1654.69(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    2196
_cell_measurement_theta_min      3.6620
_cell_measurement_theta_max      25.9210

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.81852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      199(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7272
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.547
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3380
_reflns_number_gt                2326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²] 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         3380
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.29247(5) 0.55285(4) 0.50671(2) 0.03491(13) Uani 1 1 d D . . . .
O5 O 0.6469(4) 0.9644(4) 0.73466(13) 0.0531(10) Uani 1 1 d . . . . .
O6 O 0.5784(4) 0.7099(3) 0.76820(12) 0.0344(8) Uani 1 1 d . . . . .
O7 O 0.2310(4) -0.0147(4) 0.72210(12) 0.0334(7) Uani 1 1 d . . . . .
O8 O 0.0577(4) -0.1271(4) 0.65992(12) 0.0405(9) Uani 1 1 d . . . . .
N3 N 0.3908(4) 0.6520(4) 0.57641(13) 0.0278(8) Uani 1 1 d . . . . .
N4 N 0.2529(4) 0.3558(4) 0.55762(13) 0.0289(9) Uani 1 1 d . . . . .
C1 C 0.4654(5) 0.8041(5) 0.58198(19) 0.0361(11) Uani 1 1 d . . . . .
H1 H 0.474728 0.874005 0.551156 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5288(5) 0.8615(5) 0.63126(18) 0.0340(11) Uani 1 1 d . . . . .
H2 H 0.580475 0.969656 0.634153 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5164(5) 0.7608(5) 0.67616(18) 0.0281(10) Uani 1 1 d . . . . .
C4 C 0.4404(5) 0.6033(5) 0.67043(17) 0.0268(10) Uani 1 1 d . . . . .
H4 H 0.430450 0.531636 0.700829 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3791(5) 0.5513(5) 0.62015(16) 0.0252(9) Uani 1 1 d . . . . .
C6 C 0.2986(5) 0.3842(5) 0.60984(17) 0.0248(10) Uani 1 1 d . . . . .
C7 C 0.2719(5) 0.2655(5) 0.64907(16) 0.0253(10) Uani 1 1 d . . . . .
H7 H 0.304539 0.288228 0.685562 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1972(5) 0.1130(5) 0.63486(17) 0.0275(10) Uani 1 1 d . . . . .
C9 C 0.1508(6) 0.0841(5) 0.58152(19) 0.0367(12) Uani 1 1 d . . . . .
H9 H 0.098830 -0.019656 0.570850 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1806(6) 0.2075(5) 0.54386(18) 0.0368(12) Uani 1 1 d . . . . .
H10 H 0.149179 0.186761 0.507147 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5867(5) 0.8252(6) 0.72912(18) 0.0337(11) Uani 1 1 d . . . . .
C12 C 0.6570(6) 0.7568(6) 0.81954(18) 0.0442(13) Uani 1 1 d . . . . .
H12A H 0.765800 0.789060 0.814443 0.066 Uiso 1 1 calc R U . . .
H12B H 0.655837 0.658737 0.844162 0.066 Uiso 1 1 calc R U . . .
H12C H 0.602636 0.854411 0.834694 0.066 Uiso 1 1 calc R U . . .
C13 C 0.1664(5) -0.0152(5) 0.67796(18) 0.0292(10) Uani 1 1 d . . . . .
C14 C 0.0114(6) -0.2560(6) 0.69811(19) 0.0452(14) Uani 1 1 d . . . . .
H14A H -0.067641 -0.332350 0.680458 0.068 Uiso 1 1 calc R U . . .
H14B H -0.032597 -0.198713 0.728596 0.068 Uiso 1 1 calc R U . . .
H14C H 0.103376 -0.323553 0.710946 0.068 Uiso 1 1 calc R U . . .
N1 N 0.3209(8) 0.7642(7) 0.4624(2) 0.0417(18) Uani 0.727(8) 1 d D . P A 1
O1 O 0.4107(8) 0.7648(8) 0.4286(3) 0.095(3) Uani 0.727(8) 1 d D . P A 1
O2 O 0.2349(13) 0.8866(14) 0.4663(5) 0.086(2) Uani 0.727(8) 1 d D . P A 1
O1A O 0.384(2) 0.729(2) 0.4588(10) 0.095(3) Uani 0.273(8) 1 d D . P A 2
N1A N 0.3077(19) 0.871(2) 0.4498(6) 0.0417(18) Uani 0.273(8) 1 d D . P A 2
O2A O 0.182(4) 0.878(4) 0.4758(15) 0.086(2) Uani 0.273(8) 1 d D . P A 2
N2 N 0.1770(6) 0.4522(7) 0.44087(18) 0.0384(14) Uani 0.574(6) 1 d D . P A 3
O3 O 0.2512(7) 0.4385(9) 0.4002(2) 0.0538(17) Uani 0.574(6) 1 d D . P A 3
O4 O 0.0414(8) 0.4124(10) 0.4396(3) 0.0570(19) Uani 0.574(6) 1 d D . P A 3
N2A N 0.1770(6) 0.4522(7) 0.44087(18) 0.0384(14) Uani 0.192(6) 1 d D . P A 4
O3A O 0.206(2) 0.3138(17) 0.4225(7) 0.0538(17) Uani 0.192(6) 1 d D . P A 4
O4A O 0.066(2) 0.520(4) 0.4179(9) 0.0570(19) Uani 0.192(6) 1 d D . P A 4
O3B O 0.2693(18) 0.3963(19) 0.4428(5) 0.0538(17) Uani 0.234(6) 1 d D . P A 5
O4B O 0.037(2) 0.527(3) 0.4294(8) 0.0570(19) Uani 0.234(6) 1 d D . P A 5
N2B N 0.1360(19) 0.414(2) 0.4147(7) 0.0384(14) Uani 0.234(6) 1 d D . P A 5


_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
Pd1 N1 2.006(5) . ?
Pd1 O3B 2.006(9) . ?
Pd1 O1A 2.012(9) . ?
Pd1 N2A 2.014(4) . ?
Pd1 N2 2.014(4) . ?
Pd1 N3 2.029(3) . ?
Pd1 N4 2.034(3) . ?
O5 C11 1.202(5) . ?
O6 C11 1.331(5) . ?
O6 C12 1.450(5) . ?
O7 C13 1.197(5) . ?
O8 C13 1.328(5) . ?
O8 C14 1.457(5) . ?
N3 C1 1.346(5) . ?
N3 C5 1.353(5) . ?
N4 C10 1.341(5) . ?
N4 C6 1.352(5) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(5) . ?
C3 C11 1.499(6) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.484(5) . ?
C6 C7 1.377(5) . ?
C7 C8 1.380(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(6) . ?
C8 C13 1.504(6) . ?
C9 C10 1.380(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.181(6) . ?
N1 O2 1.210(8) . ?
O1A N1A 1.296(10) . ?
N1A O2A 1.297(10) . ?
N2 O4 1.198(7) . ?
N2 O3 1.239(6) . ?
N2A O4A 1.197(10) . ?
N2A O3A 1.201(9) . ?
O3B N2B 1.301(10) . ?
O4B N2B 1.287(10) . ?

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
N1 Pd1 N3 95.9(2) . . ?
O3B Pd1 N3 157.5(4) . . ?
O1A Pd1 N3 95.6(8) . . ?
N2A Pd1 N3 174.86(19) . . ?
N2 Pd1 N3 174.86(19) . . ?
N1 Pd1 N4 173.7(2) . . ?
O3B Pd1 N4 91.7(5) . . ?
O1A Pd1 N4 166.6(6) . . ?
N2A Pd1 N4 97.09(18) . . ?
N2 Pd1 N4 97.09(18) . . ?
N3 Pd1 N4 80.07(13) . . ?
C11 O6 C12 115.6(3) . . ?
C13 O8 C14 116.4(3) . . ?
C1 N3 C5 119.1(4) . . ?
C1 N3 Pd1 125.9(3) . . ?
C5 N3 Pd1 115.0(3) . . ?
C10 N4 C6 118.9(4) . . ?
C10 N4 Pd1 125.6(3) . . ?
C6 N4 Pd1 115.5(3) . . ?
N3 C1 C2 121.9(4) . . ?
N3 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 C11 118.6(4) . . ?
C4 C3 C11 122.7(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N3 C5 C4 121.1(4) . . ?
N3 C5 C6 115.3(4) . . ?
C4 C5 C6 123.6(4) . . ?
N4 C6 C7 121.7(4) . . ?
N4 C6 C5 114.1(3) . . ?
C7 C6 C5 124.2(4) . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 C13 122.0(4) . . ?
C7 C8 C13 119.1(4) . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N4 C10 C9 121.8(4) . . ?
N4 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O5 C11 O6 124.6(4) . . ?
O5 C11 C3 122.9(4) . . ?
O6 C11 C3 112.5(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.5(4) . . ?
O7 C13 C8 124.3(4) . . ?
O8 C13 C8 110.2(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 119.0(7) . . ?
O1 N1 Pd1 120.5(5) . . ?
O2 N1 Pd1 120.1(6) . . ?
N1A O1A Pd1 118.2(13) . . ?
O1A N1A O2A 112(2) . . ?
O4 N2 O3 120.5(6) . . ?
O4 N2 Pd1 122.6(5) . . ?
O3 N2 Pd1 116.9(5) . . ?
O4A N2A O3A 113.0(19) . . ?
O4A N2A Pd1 122.9(15) . . ?
O3A N2A Pd1 123.9(10) . . ?
N2B O3B Pd1 113.3(12) . . ?
O4B N2B O3B 119.1(18) . . ?

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
C5 N3 C1 C2 -0.9(6) . . . . ?
Pd1 N3 C1 C2 179.9(3) . . . . ?
N3 C1 C2 C3 0.3(7) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C1 C2 C3 C11 179.7(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C11 C3 C4 C5 -179.5(4) . . . . ?
C1 N3 C5 C4 1.0(6) . . . . ?
Pd1 N3 C5 C4 -179.7(3) . . . . ?
C1 N3 C5 C6 -178.5(4) . . . . ?
Pd1 N3 C5 C6 0.8(5) . . . . ?
C3 C4 C5 N3 -0.6(6) . . . . ?
C3 C4 C5 C6 178.9(4) . . . . ?
C10 N4 C6 C7 -0.5(6) . . . . ?
Pd1 N4 C6 C7 176.7(3) . . . . ?
C10 N4 C6 C5 179.2(4) . . . . ?
Pd1 N4 C6 C5 -3.7(5) . . . . ?
N3 C5 C6 N4 1.9(5) . . . . ?
C4 C5 C6 N4 -177.6(4) . . . . ?
N3 C5 C6 C7 -178.5(4) . . . . ?
C4 C5 C6 C7 2.0(7) . . . . ?
N4 C6 C7 C8 0.3(6) . . . . ?
C5 C6 C7 C8 -179.3(4) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C6 C7 C8 C13 -179.2(4) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C13 C8 C9 C10 179.2(4) . . . . ?
C6 N4 C10 C9 0.5(7) . . . . ?
Pd1 N4 C10 C9 -176.3(4) . . . . ?
C8 C9 C10 N4 -0.4(7) . . . . ?
C12 O6 C11 O5 -3.7(7) . . . . ?
C12 O6 C11 C3 174.5(3) . . . . ?
C2 C3 C11 O5 3.6(7) . . . . ?
C4 C3 C11 O5 -176.9(4) . . . . ?
C2 C3 C11 O6 -174.6(4) . . . . ?
C4 C3 C11 O6 4.9(6) . . . . ?
C14 O8 C13 O7 1.9(7) . . . . ?
C14 O8 C13 C8 -177.8(4) . . . . ?
C9 C8 C13 O7 163.6(4) . . . . ?
C7 C8 C13 O7 -17.5(7) . . . . ?
C9 C8 C13 O8 -16.7(6) . . . . ?
C7 C8 C13 O8 162.3(4) . . . . ?
Pd1 O1A N1A O2A 1.9(19) . . . . ?
Pd1 O3B N2B O4B 0.9(18) . . . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.110


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT-2_250K
_database_code_depnum_ccdc_archive 'CCDC 2151977'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT-2_250K  
;
PROBLEM: Short Inter D...A Contact N4 ..O4A . 2.81 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5858(4)
_cell_length_b                   7.7514(3)
_cell_length_c                   24.9440(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.872(4)
_cell_angle_gamma                90
_cell_volume                     1654.06(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    2409
_cell_measurement_theta_min      3.5620
_cell_measurement_theta_max      26.9020

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.86053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7296
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.547
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3381
_reflns_number_gt                2407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²] 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         3381
_refine_ls_number_parameters     253
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      0.992
_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
Pd1 Pd 0.28123(4) 0.55802(4) 0.50666(2) 0.02986(11) Uani 1 1 d . . . . .
O1 O 0.4221(5) 0.7750(5) 0.43383(19) 0.0969(16) Uani 1 1 d . . . . .
O2 O 0.2297(5) 0.8908(4) 0.46450(17) 0.0796(13) Uani 1 1 d . . . . .
O5 O 0.6493(5) 0.9608(4) 0.73571(13) 0.0603(10) Uani 1 1 d . . . . .
O6 O 0.5787(4) 0.7088(3) 0.76912(12) 0.0401(8) Uani 1 1 d . . . . .
O7 O 0.2307(4) -0.0159(3) 0.72170(12) 0.0378(7) Uani 1 1 d . . . . .
O8 O 0.0571(4) -0.1291(4) 0.65941(12) 0.0477(9) Uani 1 1 d . . . . .
N1 N 0.3160(5) 0.7689(5) 0.46262(15) 0.0395(9) Uani 1 1 d . . . . .
N3 N 0.3859(4) 0.6551(4) 0.57676(13) 0.0294(8) Uani 1 1 d . . . . .
N4 N 0.2456(4) 0.3567(4) 0.55716(13) 0.0297(8) Uani 1 1 d . . . . .
C1 C 0.4607(5) 0.8055(5) 0.58273(18) 0.0378(11) Uani 1 1 d . . . . .
H1 H 0.468780 0.875395 0.552311 0.045 Uiso 1 1 calc R U . . .
C2 C 0.5265(5) 0.8621(5) 0.63198(18) 0.0378(10) Uani 1 1 d . . . . .
H2 H 0.578229 0.968991 0.635020 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5153(5) 0.7597(5) 0.67664(17) 0.0307(9) Uani 1 1 d . . . . .
C4 C 0.4388(5) 0.6024(5) 0.67073(17) 0.0310(9) Uani 1 1 d . . . . .
H4 H 0.429836 0.530856 0.700739 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3761(5) 0.5517(5) 0.62046(16) 0.0269(8) Uani 1 1 d . . . . .
C6 C 0.2947(5) 0.3858(5) 0.60958(16) 0.0274(8) Uani 1 1 d . . . . .
C7 C 0.2697(5) 0.2650(5) 0.64897(16) 0.0289(9) Uani 1 1 d . . . . .
H7 H 0.304035 0.286507 0.685147 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1940(5) 0.1133(5) 0.63448(17) 0.0293(9) Uani 1 1 d . . . . .
C9 C 0.1449(5) 0.0842(5) 0.58081(17) 0.0363(10) Uani 1 1 d . . . . .
H9 H 0.093273 -0.018712 0.570147 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1731(5) 0.2086(5) 0.54343(17) 0.0370(10) Uani 1 1 d . . . . .
H10 H 0.140300 0.188738 0.507042 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5892(5) 0.8224(5) 0.72985(18) 0.0344(9) Uani 1 1 d . . . . .
C12 C 0.6599(6) 0.7549(6) 0.82059(18) 0.0491(13) Uani 1 1 d . . . . .
H12A H 0.767772 0.783056 0.815587 0.074 Uiso 1 1 calc R U . . .
H12B H 0.656743 0.658389 0.845232 0.074 Uiso 1 1 calc R U . . .
H12C H 0.609324 0.854009 0.835316 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1643(5) -0.0165(5) 0.67740(17) 0.0307(9) Uani 1 1 d . . . . .
C14 C 0.0113(6) -0.2588(6) 0.6970(2) 0.0522(14) Uani 1 1 d . . . . .
H14A H -0.064120 -0.336584 0.678673 0.078 Uiso 1 1 calc R U . . .
H14B H -0.035389 -0.202882 0.726515 0.078 Uiso 1 1 calc R U . . .
H14C H 0.102611 -0.323510 0.710865 0.078 Uiso 1 1 calc R U . . .
O3 O 0.2522(5) 0.4307(6) 0.40079(17) 0.0524(11) Uani 0.737(5) 1 d D . P A 1
O4 O 0.0394(5) 0.4121(8) 0.4371(2) 0.0580(13) Uani 0.737(5) 1 d D . P A 1
N2 N 0.1753(4) 0.4522(5) 0.43976(14) 0.0391(8) Uani 0.737(5) 1 d D . P A 1
O3A O 0.2222(15) 0.3219(14) 0.4201(5) 0.0524(11) Uani 0.263(5) 1 d D . P A 2
O4A O 0.0483(12) 0.5121(18) 0.4222(6) 0.0580(13) Uani 0.263(5) 1 d D . P A 2
N2A N 0.1753(4) 0.4522(5) 0.43976(14) 0.0391(8) Uani 0.263(5) 1 d D . P A 2


_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
Pd1 N1 2.006(4) . ?
Pd1 N2A 2.007(3) . ?
Pd1 N2 2.007(3) . ?
Pd1 N3 2.041(3) . ?
Pd1 N4 2.045(3) . ?
O1 N1 1.208(5) . ?
O2 N1 1.204(5) . ?
O5 C11 1.194(5) . ?
O6 C11 1.326(5) . ?
O6 C12 1.452(5) . ?
O7 C13 1.200(4) . ?
O8 C13 1.320(5) . ?
O8 C14 1.451(5) . ?
N3 C1 1.333(5) . ?
N3 C5 1.361(5) . ?
N4 C10 1.336(5) . ?
N4 C6 1.358(5) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9400 . ?
C2 C3 1.378(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.387(5) . ?
C3 C11 1.502(5) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.478(5) . ?
C6 C7 1.387(5) . ?
C7 C8 1.377(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.387(5) . ?
C8 C13 1.506(6) . ?
C9 C10 1.377(6) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
O3 N2 1.232(5) . ?
O4 N2 1.204(5) . ?
O3A N2A 1.208(7) . ?
O4A N2A 1.231(8) . ?

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
N1 Pd1 N2A 87.44(15) . . ?
N1 Pd1 N2 87.44(15) . . ?
N1 Pd1 N3 95.39(14) . . ?
N2A Pd1 N3 177.16(14) . . ?
N2 Pd1 N3 177.16(14) . . ?
N1 Pd1 N4 175.09(14) . . ?
N2A Pd1 N4 96.87(14) . . ?
N2 Pd1 N4 96.87(14) . . ?
N3 Pd1 N4 80.30(13) . . ?
C11 O6 C12 115.6(3) . . ?
C13 O8 C14 117.3(3) . . ?
O2 N1 O1 119.3(4) . . ?
O2 N1 Pd1 119.8(3) . . ?
O1 N1 Pd1 120.8(3) . . ?
C1 N3 C5 119.2(4) . . ?
C1 N3 Pd1 126.2(3) . . ?
C5 N3 Pd1 114.6(3) . . ?
C10 N4 C6 119.3(3) . . ?
C10 N4 Pd1 126.0(3) . . ?
C6 N4 Pd1 114.6(2) . . ?
N3 C1 C2 122.3(4) . . ?
N3 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 C11 118.3(4) . . ?
C4 C3 C11 122.6(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N3 C5 C4 121.0(4) . . ?
N3 C5 C6 115.2(3) . . ?
C4 C5 C6 123.8(4) . . ?
N4 C6 C7 121.1(4) . . ?
N4 C6 C5 115.1(3) . . ?
C7 C6 C5 123.8(4) . . ?
C8 C7 C6 119.2(4) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 C13 119.2(4) . . ?
C9 C8 C13 121.4(4) . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N4 C10 C9 122.2(4) . . ?
N4 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O5 C11 O6 124.2(4) . . ?
O5 C11 C3 123.0(4) . . ?
O6 C11 C3 112.8(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.4(4) . . ?
O7 C13 C8 123.8(4) . . ?
O8 C13 C8 110.8(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 N2 O3 120.3(4) . . ?
O4 N2 Pd1 121.3(4) . . ?
O3 N2 Pd1 118.4(3) . . ?
O3A N2A O4A 119.1(8) . . ?
O3A N2A Pd1 122.5(6) . . ?
O4A N2A Pd1 117.9(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
C5 N3 C1 C2 -1.2(6) . . . . ?
Pd1 N3 C1 C2 179.1(3) . . . . ?
N3 C1 C2 C3 0.2(7) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C11 179.3(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C11 C3 C4 C5 -178.8(4) . . . . ?
C1 N3 C5 C4 1.6(6) . . . . ?
Pd1 N3 C5 C4 -178.7(3) . . . . ?
C1 N3 C5 C6 -178.5(4) . . . . ?
Pd1 N3 C5 C6 1.2(4) . . . . ?
C3 C4 C5 N3 -1.1(6) . . . . ?
C3 C4 C5 C6 179.0(4) . . . . ?
C10 N4 C6 C7 -0.5(6) . . . . ?
Pd1 N4 C6 C7 176.1(3) . . . . ?
C10 N4 C6 C5 178.9(4) . . . . ?
Pd1 N4 C6 C5 -4.6(4) . . . . ?
N3 C5 C6 N4 2.2(5) . . . . ?
C4 C5 C6 N4 -177.9(4) . . . . ?
N3 C5 C6 C7 -178.5(4) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
N4 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C7 C8 -179.2(4) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C6 C7 C8 C13 -178.9(4) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C13 C8 C9 C10 179.0(4) . . . . ?
C6 N4 C10 C9 0.6(6) . . . . ?
Pd1 N4 C10 C9 -175.5(3) . . . . ?
C8 C9 C10 N4 -0.3(7) . . . . ?
C12 O6 C11 O5 -5.9(7) . . . . ?
C12 O6 C11 C3 174.8(3) . . . . ?
C2 C3 C11 O5 4.4(7) . . . . ?
C4 C3 C11 O5 -176.6(4) . . . . ?
C2 C3 C11 O6 -176.3(4) . . . . ?
C4 C3 C11 O6 2.7(6) . . . . ?
C14 O8 C13 O7 2.7(7) . . . . ?
C14 O8 C13 C8 -177.6(4) . . . . ?
C7 C8 C13 O7 -17.1(7) . . . . ?
C9 C8 C13 O7 163.8(4) . . . . ?
C7 C8 C13 O8 163.2(4) . . . . ?
C9 C8 C13 O8 -15.9(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1 0.94 2.63 3.157(6) 116.1 . yes
C2 H2 O1 0.94 2.62 3.305(6) 129.7 3_676 yes
C4 H4 O7 0.94 2.50 3.290(5) 142.3 2_556 yes
C10 H10 O4^a 0.94 2.56 3.212(7) 127.2 . yes
C10 H10 N2^a 0.94 2.68 3.203(6) 116.1 . yes
C10 H10 O3A^b 0.94 2.55 3.262(14) 132.2 . yes
C12 H12C O3^a 0.97 2.57 3.209(7) 123.3 4_676 yes
C12 H12C O4A^b 0.97 2.50 3.319(17) 142.3 4_676 yes
C14 H14A O3^a 0.97 2.55 3.450(7) 153.6 3_556 yes
C14 H14C O7 0.97 2.59 3.497(5) 156.4 2_546 yes

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.106


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_120min-470nm_200K
_database_code_depnum_ccdc_archive 'CCDC 2151969'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_120min-470nm_200K 
;
PROBLEM: Short Inter D...A Contact O4B ..N4 . 2.79 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5678(4)
_cell_length_b                   7.8189(3)
_cell_length_c                   24.9575(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.857(4)
_cell_angle_gamma                90
_cell_volume                     1668.14(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    1997
_cell_measurement_theta_min      3.6600
_cell_measurement_theta_max      25.7190

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.167
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.90882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      199(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7310
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.531
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3409
_reflns_number_gt                2234
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+0.7474P] 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         3409
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_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
Pd1 Pd 0.30554(5) 0.54862(5) 0.50600(2) 0.03943(16) Uani 1 1 d D . . . .
O5 O 0.6421(5) 0.9712(5) 0.73305(16) 0.0580(12) Uani 1 1 d . . . . .
O6 O 0.5789(4) 0.7171(4) 0.76689(14) 0.0411(9) Uani 1 1 d . . . . .
O7 O 0.2309(4) -0.0070(4) 0.72222(13) 0.0379(9) Uani 1 1 d . . . . .
O8 O 0.0604(5) -0.1196(4) 0.66020(14) 0.0463(10) Uani 1 1 d . . . . .
N3 N 0.3944(5) 0.6532(5) 0.57563(16) 0.0320(10) Uani 1 1 d . . . . .
N4 N 0.2617(5) 0.3560(5) 0.55702(16) 0.0330(10) Uani 1 1 d . . . . .
C1 C 0.4668(6) 0.8041(6) 0.5804(2) 0.0396(13) Uani 1 1 d . . . . .
H1 H 0.475885 0.872166 0.549214 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5295(6) 0.8648(6) 0.6298(2) 0.0379(13) Uani 1 1 d . . . . .
H2 H 0.580461 0.972724 0.632381 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5161(6) 0.7654(6) 0.6749(2) 0.0324(12) Uani 1 1 d . . . . .
C4 C 0.4418(6) 0.6085(6) 0.67000(19) 0.0300(12) Uani 1 1 d . . . . .
H4 H 0.431679 0.538971 0.700777 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3821(5) 0.5532(6) 0.61982(18) 0.0272(11) Uani 1 1 d . . . . .
C6 C 0.3034(6) 0.3884(6) 0.60985(19) 0.0285(11) Uani 1 1 d . . . . .
C7 C 0.2747(6) 0.2710(6) 0.64928(19) 0.0293(11) Uani 1 1 d . . . . .
H7 H 0.305533 0.294245 0.685831 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2001(6) 0.1185(6) 0.63488(19) 0.0299(11) Uani 1 1 d . . . . .
C9 C 0.1573(6) 0.0884(6) 0.5813(2) 0.0385(13) Uani 1 1 d . . . . .
H9 H 0.105133 -0.014565 0.570668 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1911(6) 0.2091(6) 0.5434(2) 0.0382(13) Uani 1 1 d . . . . .
H10 H 0.163266 0.186723 0.506561 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5852(6) 0.8314(7) 0.7279(2) 0.0377(13) Uani 1 1 d . . . . .
C12 C 0.6553(7) 0.7657(7) 0.8181(2) 0.0502(16) Uani 1 1 d . . . . .
H12A H 0.762596 0.802444 0.812899 0.075 Uiso 1 1 calc R U . . .
H12B H 0.657460 0.667537 0.842542 0.075 Uiso 1 1 calc R U . . .
H12C H 0.597606 0.859906 0.833461 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1673(6) -0.0079(6) 0.6778(2) 0.0301(12) Uani 1 1 d . . . . .
C14 C 0.0126(7) -0.2469(6) 0.6989(2) 0.0511(17) Uani 1 1 d . . . . .
H14A H -0.057864 -0.330027 0.680490 0.077 Uiso 1 1 calc R U . . .
H14B H -0.041605 -0.189731 0.727220 0.077 Uiso 1 1 calc R U . . .
H14C H 0.105320 -0.306062 0.714774 0.077 Uiso 1 1 calc R U . . .
N1 N 0.3222(18) 0.7582(15) 0.4603(5) 0.059(3) Uani 0.355(6) 1 d D . P A 1
O1 O 0.3966(14) 0.7439(15) 0.4216(5) 0.0565(19) Uani 0.355(6) 1 d D . P A 1
O2 O 0.255(2) 0.888(2) 0.4701(9) 0.058(2) Uani 0.355(6) 1 d D . P A 1
O1A O 0.3831(9) 0.7376(9) 0.4578(3) 0.0565(19) Uani 0.645(6) 1 d D . P A 2
N1A N 0.3003(10) 0.8710(11) 0.4501(4) 0.059(3) Uani 0.645(6) 1 d D . P A 2
O2A O 0.1739(9) 0.8672(9) 0.4743(4) 0.058(2) Uani 0.645(6) 1 d D . P A 2
N2 N 0.1835(11) 0.4542(13) 0.4412(3) 0.048(2) Uani 0.341(7) 1 d D . P A 3
O3 O 0.2524(15) 0.4450(18) 0.4002(4) 0.062(2) Uani 0.341(7) 1 d D . P A 3
O4 O 0.0485(14) 0.417(2) 0.4408(8) 0.070(3) Uani 0.341(7) 1 d D . P A 3
N2A N 0.1835(11) 0.4542(13) 0.4412(3) 0.048(2) Uani 0.140(8) 1 d D . P A 4
O3A O 0.211(4) 0.318(3) 0.4218(12) 0.062(2) Uani 0.140(8) 1 d D . P A 4
O4A O 0.072(4) 0.513(7) 0.4159(16) 0.070(3) Uani 0.140(8) 1 d D . P A 4
O3B O 0.2647(11) 0.3982(12) 0.4408(3) 0.062(2) Uani 0.519(6) 1 d D . P A 5
O4B O 0.0404(13) 0.5224(17) 0.4322(5) 0.070(3) Uani 0.519(6) 1 d D . P A 5
N2B N 0.1289(11) 0.4097(12) 0.4142(4) 0.048(2) Uani 0.519(6) 1 d D . P A 5


_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
Pd1 N2A 2.006(6) . ?
Pd1 N2 2.006(6) . ?
Pd1 N1 2.008(9) . ?
Pd1 O3B 2.019(7) . ?
Pd1 N3 2.022(4) . ?
Pd1 N4 2.023(4) . ?
Pd1 O1A 2.045(6) . ?
O5 C11 1.200(6) . ?
O6 C11 1.325(6) . ?
O6 C12 1.446(6) . ?
O7 C13 1.201(5) . ?
O8 C13 1.320(6) . ?
O8 C14 1.463(6) . ?
N3 C1 1.335(6) . ?
N3 C5 1.362(6) . ?
N4 C10 1.332(6) . ?
N4 C6 1.367(6) . ?
C1 C2 1.396(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(6) . ?
C3 C11 1.504(7) . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.468(6) . ?
C6 C7 1.380(6) . ?
C7 C8 1.389(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(7) . ?
C8 C13 1.498(7) . ?
C9 C10 1.381(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.196(9) . ?
N1 O2 1.197(9) . ?
O1A N1A 1.269(8) . ?
N1A O2A 1.275(8) . ?
N2 O4 1.192(9) . ?
N2 O3 1.217(9) . ?
N2A O4A 1.197(10) . ?
N2A O3A 1.202(10) . ?
O3B N2B 1.303(8) . ?
O4B N2B 1.265(9) . ?

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
N2A Pd1 N3 170.7(3) . . ?
N2 Pd1 N3 170.7(3) . . ?
N1 Pd1 N3 97.0(5) . . ?
O3B Pd1 N3 164.3(3) . . ?
N2A Pd1 N4 97.2(3) . . ?
N2 Pd1 N4 97.2(3) . . ?
N1 Pd1 N4 171.3(4) . . ?
O3B Pd1 N4 92.5(3) . . ?
N3 Pd1 N4 80.52(16) . . ?
N3 Pd1 O1A 95.5(3) . . ?
N4 Pd1 O1A 171.7(2) . . ?
C11 O6 C12 115.7(4) . . ?
C13 O8 C14 116.7(4) . . ?
C1 N3 C5 119.8(4) . . ?
C1 N3 Pd1 125.4(3) . . ?
C5 N3 Pd1 114.8(3) . . ?
C10 N4 C6 119.4(4) . . ?
C10 N4 Pd1 125.6(3) . . ?
C6 N4 Pd1 114.9(3) . . ?
N3 C1 C2 121.9(5) . . ?
N3 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 C11 118.3(5) . . ?
C4 C3 C11 122.3(5) . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N3 C5 C4 120.5(4) . . ?
N3 C5 C6 115.2(4) . . ?
C4 C5 C6 124.3(4) . . ?
N4 C6 C7 121.1(4) . . ?
N4 C6 C5 114.4(4) . . ?
C7 C6 C5 124.4(4) . . ?
C6 C7 C8 119.2(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 C13 121.9(4) . . ?
C7 C8 C13 119.1(4) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N4 C10 C9 121.8(5) . . ?
N4 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O5 C11 O6 124.9(5) . . ?
O5 C11 C3 122.7(5) . . ?
O6 C11 C3 112.4(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.9(5) . . ?
O7 C13 C8 124.1(5) . . ?
O8 C13 C8 110.9(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 122.3(14) . . ?
O1 N1 Pd1 116.4(10) . . ?
O2 N1 Pd1 121.3(12) . . ?
N1A O1A Pd1 118.9(6) . . ?
O1A N1A O2A 113.2(8) . . ?
O4 N2 O3 120.2(13) . . ?
O4 N2 Pd1 123.3(11) . . ?
O3 N2 Pd1 116.3(9) . . ?
O4A N2A O3A 107(3) . . ?
O4A N2A Pd1 130(3) . . ?
O3A N2A Pd1 123.2(17) . . ?
N2B O3B Pd1 118.1(7) . . ?
O4B N2B O3B 113.7(10) . . ?

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
C5 N3 C1 C2 -0.8(8) . . . . ?
Pd1 N3 C1 C2 -177.9(4) . . . . ?
N3 C1 C2 C3 0.1(8) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C1 C2 C3 C11 179.5(5) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C11 C3 C4 C5 -179.1(4) . . . . ?
C1 N3 C5 C4 1.2(7) . . . . ?
Pd1 N3 C5 C4 178.5(3) . . . . ?
C1 N3 C5 C6 -178.7(4) . . . . ?
Pd1 N3 C5 C6 -1.3(5) . . . . ?
C3 C4 C5 N3 -0.8(7) . . . . ?
C3 C4 C5 C6 179.0(4) . . . . ?
C10 N4 C6 C7 0.4(7) . . . . ?
Pd1 N4 C6 C7 177.4(4) . . . . ?
C10 N4 C6 C5 179.2(4) . . . . ?
Pd1 N4 C6 C5 -3.7(5) . . . . ?
N3 C5 C6 N4 3.4(6) . . . . ?
C4 C5 C6 N4 -176.5(4) . . . . ?
N3 C5 C6 C7 -177.9(5) . . . . ?
C4 C5 C6 C7 2.3(8) . . . . ?
N4 C6 C7 C8 -0.9(7) . . . . ?
C5 C6 C7 C8 -179.6(4) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C6 C7 C8 C13 -179.3(5) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C13 C8 C9 C10 -179.7(5) . . . . ?
C6 N4 C10 C9 0.6(8) . . . . ?
Pd1 N4 C10 C9 -176.1(4) . . . . ?
C8 C9 C10 N4 -1.2(8) . . . . ?
C12 O6 C11 O5 -3.6(8) . . . . ?
C12 O6 C11 C3 174.9(4) . . . . ?
C2 C3 C11 O5 5.0(8) . . . . ?
C4 C3 C11 O5 -175.7(5) . . . . ?
C2 C3 C11 O6 -173.5(5) . . . . ?
C4 C3 C11 O6 5.7(7) . . . . ?
C14 O8 C13 O7 2.6(8) . . . . ?
C14 O8 C13 C8 -177.7(4) . . . . ?
C9 C8 C13 O7 162.6(5) . . . . ?
C7 C8 C13 O7 -17.9(8) . . . . ?
C9 C8 C13 O8 -17.2(7) . . . . ?
C7 C8 C13 O8 162.4(4) . . . . ?
Pd1 O1A N1A O2A -0.7(11) . . . . ?
Pd1 O3B N2B O4B 2.8(13) . . . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.112


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT-2_240K
_database_code_depnum_ccdc_archive 'CCDC 2151976'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT-2_240K  
;
PROBLEM: Short Inter D...A Contact N4 ..O4A . 2.81 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5750(4)
_cell_length_b                   7.7508(3)
_cell_length_c                   24.9403(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.906(4)
_cell_angle_gamma                90
_cell_volume                     1651.54(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    2486
_cell_measurement_theta_min      3.5590
_cell_measurement_theta_max      27.0630

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.179
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.80841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7294
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.549
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3379
_reflns_number_gt                2454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²] 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         3379
_refine_ls_number_parameters     253
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.28112(4) 0.55802(4) 0.50666(2) 0.02786(11) Uani 1 1 d . . . . .
O1 O 0.4217(5) 0.7757(5) 0.43365(19) 0.0922(15) Uani 1 1 d . . . . .
O2 O 0.2291(5) 0.8912(4) 0.46451(16) 0.0743(12) Uani 1 1 d . . . . .
O5 O 0.6496(4) 0.9614(4) 0.73581(13) 0.0572(10) Uani 1 1 d . . . . .
O6 O 0.5786(4) 0.7093(3) 0.76918(12) 0.0371(7) Uani 1 1 d . . . . .
O7 O 0.2305(3) -0.0161(4) 0.72157(11) 0.0356(7) Uani 1 1 d . . . . .
O8 O 0.0571(4) -0.1289(4) 0.65933(12) 0.0445(9) Uani 1 1 d . . . . .
N1 N 0.3163(5) 0.7685(4) 0.46257(15) 0.0369(8) Uani 1 1 d . . . . .
N3 N 0.3856(4) 0.6550(4) 0.57676(13) 0.0276(7) Uani 1 1 d . . . . .
N4 N 0.2455(4) 0.3568(4) 0.55729(13) 0.0278(7) Uani 1 1 d . . . . .
C1 C 0.4592(5) 0.8069(5) 0.58295(18) 0.0354(10) Uani 1 1 d . . . . .
H1 H 0.465484 0.878119 0.552709 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5262(5) 0.8624(5) 0.63220(18) 0.0359(10) Uani 1 1 d . . . . .
H2 H 0.578876 0.968823 0.635226 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5151(5) 0.7602(5) 0.67690(17) 0.0281(8) Uani 1 1 d . . . . .
C4 C 0.4389(5) 0.6026(5) 0.67082(16) 0.0277(9) Uani 1 1 d . . . . .
H4 H 0.430906 0.530358 0.700739 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3749(5) 0.5525(5) 0.62054(16) 0.0249(8) Uani 1 1 d . . . . .
C6 C 0.2943(5) 0.3861(5) 0.60971(16) 0.0252(8) Uani 1 1 d . . . . .
C7 C 0.2691(5) 0.2655(5) 0.64884(17) 0.0285(9) Uani 1 1 d . . . . .
H7 H 0.303673 0.286715 0.685022 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1927(5) 0.1134(5) 0.63434(17) 0.0294(9) Uani 1 1 d . . . . .
C9 C 0.1439(5) 0.0841(5) 0.58069(17) 0.0346(10) Uani 1 1 d . . . . .
H9 H 0.092398 -0.018742 0.569852 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1726(5) 0.2090(5) 0.54375(17) 0.0335(10) Uani 1 1 d . . . . .
H10 H 0.139523 0.189612 0.507344 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5886(5) 0.8233(5) 0.73003(17) 0.0333(9) Uani 1 1 d . . . . .
C12 C 0.6603(6) 0.7547(6) 0.82061(18) 0.0466(13) Uani 1 1 d . . . . .
H12A H 0.768235 0.783109 0.815529 0.070 Uiso 1 1 calc R U . . .
H12B H 0.657497 0.657837 0.845122 0.070 Uiso 1 1 calc R U . . .
H12C H 0.609800 0.853563 0.835542 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1637(5) -0.0173(5) 0.67720(17) 0.0279(8) Uani 1 1 d . . . . .
C14 C 0.0100(6) -0.2585(6) 0.69726(19) 0.0502(14) Uani 1 1 d . . . . .
H14A H -0.066809 -0.335154 0.679095 0.075 Uiso 1 1 calc R U . . .
H14B H -0.035404 -0.201745 0.726913 0.075 Uiso 1 1 calc R U . . .
H14C H 0.100827 -0.324584 0.710955 0.075 Uiso 1 1 calc R U . . .
O3 O 0.2528(5) 0.4334(6) 0.40057(17) 0.0501(11) Uani 0.748(5) 1 d D . P A 1
O4 O 0.0389(5) 0.4106(7) 0.43683(19) 0.0538(13) Uani 0.748(5) 1 d D . P A 1
N2 N 0.1759(4) 0.4520(5) 0.43977(14) 0.0367(8) Uani 0.748(5) 1 d D . P A 1
O3A O 0.2243(16) 0.3256(15) 0.4185(5) 0.0501(11) Uani 0.252(5) 1 d D . P A 2
O4A O 0.0489(12) 0.5125(19) 0.4217(6) 0.0538(13) Uani 0.252(5) 1 d D . P A 2
N2A N 0.1759(4) 0.4520(5) 0.43977(14) 0.0367(8) Uani 0.252(5) 1 d D . P A 2


_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
Pd1 N2A 2.003(3) . ?
Pd1 N2 2.003(3) . ?
Pd1 N1 2.004(4) . ?
Pd1 N3 2.039(3) . ?
Pd1 N4 2.046(3) . ?
O1 N1 1.205(5) . ?
O2 N1 1.213(5) . ?
O5 C11 1.194(5) . ?
O6 C11 1.325(5) . ?
O6 C12 1.451(5) . ?
O7 C13 1.202(4) . ?
O8 C13 1.309(5) . ?
O8 C14 1.460(5) . ?
N3 C1 1.339(5) . ?
N3 C5 1.360(5) . ?
N4 C10 1.334(5) . ?
N4 C6 1.357(5) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9400 . ?
C2 C3 1.378(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.387(5) . ?
C3 C11 1.500(5) . ?
C4 C5 1.381(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.477(5) . ?
C6 C7 1.382(5) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.386(5) . ?
C8 C13 1.509(6) . ?
C9 C10 1.373(6) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
O3 N2 1.233(5) . ?
O4 N2 1.215(5) . ?
O3A N2A 1.205(7) . ?
O4A N2A 1.235(8) . ?

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
N2A Pd1 N1 87.44(15) . . ?
N2 Pd1 N1 87.44(15) . . ?
N2A Pd1 N3 177.12(14) . . ?
N2 Pd1 N3 177.12(14) . . ?
N1 Pd1 N3 95.44(14) . . ?
N2A Pd1 N4 96.95(14) . . ?
N2 Pd1 N4 96.95(14) . . ?
N1 Pd1 N4 175.08(14) . . ?
N3 Pd1 N4 80.17(13) . . ?
C11 O6 C12 115.7(3) . . ?
C13 O8 C14 117.2(3) . . ?
O1 N1 O2 118.9(4) . . ?
O1 N1 Pd1 121.5(3) . . ?
O2 N1 Pd1 119.6(3) . . ?
C1 N3 C5 119.0(4) . . ?
C1 N3 Pd1 126.2(3) . . ?
C5 N3 Pd1 114.8(3) . . ?
C10 N4 C6 119.1(3) . . ?
C10 N4 Pd1 126.1(3) . . ?
C6 N4 Pd1 114.6(2) . . ?
N3 C1 C2 122.2(4) . . ?
N3 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 C11 118.3(4) . . ?
C4 C3 C11 122.8(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N3 C5 C4 121.1(4) . . ?
N3 C5 C6 115.2(3) . . ?
C4 C5 C6 123.7(4) . . ?
N4 C6 C7 120.9(4) . . ?
N4 C6 C5 115.0(3) . . ?
C7 C6 C5 124.1(4) . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 119.3(4) . . ?
C7 C8 C13 119.4(4) . . ?
C9 C8 C13 121.3(4) . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N4 C10 C9 122.8(4) . . ?
N4 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O5 C11 O6 124.3(4) . . ?
O5 C11 C3 123.1(4) . . ?
O6 C11 C3 112.6(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.7(4) . . ?
O7 C13 C8 123.5(4) . . ?
O8 C13 C8 110.8(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 N2 O3 120.1(4) . . ?
O4 N2 Pd1 121.5(3) . . ?
O3 N2 Pd1 118.4(3) . . ?
O3A N2A O4A 118.2(8) . . ?
O3A N2A Pd1 123.6(7) . . ?
O4A N2A Pd1 118.0(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
C5 N3 C1 C2 0.7(6) . . . . ?
Pd1 N3 C1 C2 179.7(3) . . . . ?
N3 C1 C2 C3 -1.2(7) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C1 C2 C3 C11 -179.9(4) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C11 C3 C4 C5 -179.5(4) . . . . ?
C1 N3 C5 C4 -0.2(6) . . . . ?
Pd1 N3 C5 C4 -179.3(3) . . . . ?
C1 N3 C5 C6 -178.9(3) . . . . ?
Pd1 N3 C5 C6 1.9(4) . . . . ?
C3 C4 C5 N3 0.1(6) . . . . ?
C3 C4 C5 C6 178.8(4) . . . . ?
C10 N4 C6 C7 -0.1(6) . . . . ?
Pd1 N4 C6 C7 176.1(3) . . . . ?
C10 N4 C6 C5 179.5(4) . . . . ?
Pd1 N4 C6 C5 -4.3(4) . . . . ?
N3 C5 C6 N4 1.6(5) . . . . ?
C4 C5 C6 N4 -177.1(4) . . . . ?
N3 C5 C6 C7 -178.8(4) . . . . ?
C4 C5 C6 C7 2.4(6) . . . . ?
N4 C6 C7 C8 -0.2(6) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C6 C7 C8 C13 -179.3(4) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C13 C8 C9 C10 179.4(4) . . . . ?
C6 N4 C10 C9 0.2(6) . . . . ?
Pd1 N4 C10 C9 -175.5(3) . . . . ?
C8 C9 C10 N4 0.1(7) . . . . ?
C12 O6 C11 O5 -5.4(7) . . . . ?
C12 O6 C11 C3 174.3(3) . . . . ?
C2 C3 C11 O5 3.7(7) . . . . ?
C4 C3 C11 O5 -177.3(4) . . . . ?
C2 C3 C11 O6 -176.1(4) . . . . ?
C4 C3 C11 O6 2.9(6) . . . . ?
C14 O8 C13 O7 2.9(7) . . . . ?
C14 O8 C13 C8 -176.8(4) . . . . ?
C7 C8 C13 O7 -16.4(6) . . . . ?
C9 C8 C13 O7 163.8(4) . . . . ?
C7 C8 C13 O8 163.4(4) . . . . ?
C9 C8 C13 O8 -16.5(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1 0.94 2.63 3.158(6) 116.0 . yes
C2 H2 O1 0.94 2.62 3.300(6) 129.5 3_676 yes
C4 H4 O7 0.94 2.50 3.290(5) 141.6 2_556 yes
C10 H10 O4^a 0.94 2.55 3.216(7) 127.9 . yes
C10 H10 N2^a 0.94 2.68 3.207(6) 116.4 . yes
C10 H10 O3A^b 0.94 2.61 3.319(15) 132.2 . yes
C12 H12C O3^a 0.97 2.55 3.190(7) 123.3 4_676 yes
C12 H12C O4A^b 0.97 2.48 3.306(18) 142.8 4_676 yes
C14 H14A O3^a 0.97 2.56 3.454(7) 154.1 3_556 yes
C14 H14C O7 0.97 2.59 3.503(5) 156.7 2_546 yes

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.106


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_300min-470nm_200K
_database_code_depnum_ccdc_archive 'CCDC 2151971'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_300min-470nm_200K 
;
PROBLEM: Short Inter D...A Contact O4B ..N4 . 2.83 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5676(4)
_cell_length_b                   7.8399(4)
_cell_length_c                   24.9457(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.910(5)
_cell_angle_gamma                90
_cell_volume                     1671.67(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    1790
_cell_measurement_theta_min      3.6590
_cell_measurement_theta_max      23.6500

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.165
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.89228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      199(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7295
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.526
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3412
_reflns_number_gt                2206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²] 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         3412
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.993
_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
Pd1 Pd 0.31038(5) 0.54711(5) 0.50542(2) 0.03694(16) Uani 1 1 d D . . . .
O5 O 0.6401(5) 0.9760(5) 0.73232(16) 0.0558(12) Uani 1 1 d . . . . .
O6 O 0.5792(4) 0.7217(4) 0.76615(14) 0.0392(10) Uani 1 1 d . . . . .
O7 O 0.2307(4) -0.0013(4) 0.72251(14) 0.0361(9) Uani 1 1 d . . . . .
O8 O 0.0598(5) -0.1138(4) 0.66069(14) 0.0445(11) Uani 1 1 d . . . . .
N3 N 0.3953(5) 0.6548(5) 0.57480(16) 0.0295(10) Uani 1 1 d . . . . .
N4 N 0.2648(5) 0.3576(5) 0.55705(16) 0.0303(10) Uani 1 1 d . . . . .
C1 C 0.4667(6) 0.8069(6) 0.5795(2) 0.0356(13) Uani 1 1 d . . . . .
H1 H 0.475458 0.874698 0.548252 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5278(6) 0.8678(6) 0.6286(2) 0.0354(13) Uani 1 1 d . . . . .
H2 H 0.578147 0.975773 0.631049 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5148(6) 0.7693(6) 0.6742(2) 0.0279(12) Uani 1 1 d . . . . .
C4 C 0.4415(6) 0.6124(6) 0.6691(2) 0.0295(12) Uani 1 1 d . . . . .
H4 H 0.431461 0.543254 0.699972 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3826(5) 0.5555(6) 0.61898(19) 0.0260(11) Uani 1 1 d . . . . .
C6 C 0.3054(6) 0.3902(6) 0.6096(2) 0.0259(12) Uani 1 1 d . . . . .
C7 C 0.2757(6) 0.2752(6) 0.6488(2) 0.0289(12) Uani 1 1 d . . . . .
H7 H 0.305845 0.299668 0.685391 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2010(6) 0.1225(6) 0.6350(2) 0.0278(12) Uani 1 1 d . . . . .
C9 C 0.1600(6) 0.0914(6) 0.5818(2) 0.0354(14) Uani 1 1 d . . . . .
H9 H 0.107843 -0.011463 0.571258 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1951(7) 0.2112(6) 0.5434(2) 0.0378(14) Uani 1 1 d . . . . .
H10 H 0.168633 0.187792 0.506579 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5846(6) 0.8360(7) 0.7268(2) 0.0372(13) Uani 1 1 d . . . . .
C12 C 0.6550(7) 0.7719(7) 0.8175(2) 0.0497(16) Uani 1 1 d . . . . .
H12A H 0.762026 0.809570 0.812360 0.075 Uiso 1 1 calc R U . . .
H12B H 0.657832 0.674513 0.842159 0.075 Uiso 1 1 calc R U . . .
H12C H 0.596354 0.865595 0.832627 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1682(6) -0.0025(6) 0.6781(2) 0.0322(13) Uani 1 1 d . . . . .
C14 C 0.0119(8) -0.2387(7) 0.6993(2) 0.0520(18) Uani 1 1 d . . . . .
H14A H -0.061524 -0.319502 0.681311 0.078 Uiso 1 1 calc R U . . .
H14B H -0.039215 -0.180374 0.728150 0.078 Uiso 1 1 calc R U . . .
H14C H 0.103984 -0.300323 0.714565 0.078 Uiso 1 1 calc R U . . .
N1 N 0.324(2) 0.7564(19) 0.4599(7) 0.053(2) Uani 0.229(7) 1 d D . P A 1
O1 O 0.399(2) 0.741(2) 0.4215(8) 0.0548(17) Uani 0.229(7) 1 d D . P A 1
O2 O 0.258(3) 0.884(3) 0.4720(12) 0.0538(19) Uani 0.229(7) 1 d D . P A 1
O1A O 0.3795(7) 0.7346(7) 0.4563(2) 0.0548(17) Uani 0.771(7) 1 d D . P A 2
N1A N 0.2942(9) 0.8694(9) 0.4493(3) 0.053(2) Uani 0.771(7) 1 d D . P A 2
O2A O 0.1752(7) 0.8660(7) 0.4759(3) 0.0538(19) Uani 0.771(7) 1 d D . P A 2
N2 N 0.1832(15) 0.4579(18) 0.4411(4) 0.049(2) Uani 0.229(7) 1 d D . P A 3
O3 O 0.254(2) 0.442(3) 0.4012(6) 0.054(2) Uani 0.229(7) 1 d D . P A 3
O4 O 0.0477(19) 0.423(4) 0.4364(17) 0.079(3) Uani 0.229(7) 1 d D . P A 3
N2A N 0.1832(15) 0.4579(18) 0.4411(4) 0.049(2) Uani 0.106(8) 1 d D . P A 4
O3A O 0.208(5) 0.320(3) 0.4224(16) 0.054(2) Uani 0.106(8) 1 d D . P A 4
O4A O 0.072(4) 0.510(10) 0.415(2) 0.079(3) Uani 0.106(8) 1 d D . P A 4
O3B O 0.2640(8) 0.4000(9) 0.4406(2) 0.054(2) Uani 0.665(7) 1 d D . P A 5
O4B O 0.0412(11) 0.5148(15) 0.4339(5) 0.079(3) Uani 0.665(7) 1 d D . P A 5
N2B N 0.1287(9) 0.4107(10) 0.4138(3) 0.049(2) Uani 0.665(7) 1 d D . P A 5


_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
Pd1 N1 2.003(10) . ?
Pd1 N2A 2.004(7) . ?
Pd1 N2 2.004(7) . ?
Pd1 O3B 2.004(5) . ?
Pd1 N3 2.016(4) . ?
Pd1 N4 2.021(4) . ?
Pd1 O1A 2.027(5) . ?
O5 C11 1.200(6) . ?
O6 C11 1.332(6) . ?
O6 C12 1.451(6) . ?
O7 C13 1.196(6) . ?
O8 C13 1.326(6) . ?
O8 C14 1.452(6) . ?
N3 C1 1.342(6) . ?
N3 C5 1.360(6) . ?
N4 C10 1.327(6) . ?
N4 C6 1.358(6) . ?
C1 C2 1.385(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(6) . ?
C3 C11 1.498(7) . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.466(6) . ?
C6 C7 1.367(7) . ?
C7 C8 1.390(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(7) . ?
C8 C13 1.495(7) . ?
C9 C10 1.388(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.196(10) . ?
N1 O2 1.197(10) . ?
O1A N1A 1.290(7) . ?
N1A O2A 1.254(7) . ?
N2 O4 1.190(10) . ?
N2 O3 1.207(10) . ?
N2A O4A 1.195(10) . ?
N2A O3A 1.199(10) . ?
O3B N2B 1.300(7) . ?
O4B N2B 1.237(8) . ?

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
N1 Pd1 N3 96.4(6) . . ?
N2A Pd1 N3 168.1(4) . . ?
N2 Pd1 N3 168.1(4) . . ?
O3B Pd1 N3 166.8(2) . . ?
N1 Pd1 N4 169.9(6) . . ?
N2A Pd1 N4 97.8(5) . . ?
N2 Pd1 N4 97.8(5) . . ?
O3B Pd1 N4 93.1(2) . . ?
N3 Pd1 N4 80.50(16) . . ?
N3 Pd1 O1A 96.4(2) . . ?
N4 Pd1 O1A 174.1(2) . . ?
C11 O6 C12 115.6(4) . . ?
C13 O8 C14 116.7(4) . . ?
C1 N3 C5 120.0(4) . . ?
C1 N3 Pd1 125.6(3) . . ?
C5 N3 Pd1 114.3(3) . . ?
C10 N4 C6 119.4(4) . . ?
C10 N4 Pd1 125.2(3) . . ?
C6 N4 Pd1 115.4(3) . . ?
N3 C1 C2 121.7(5) . . ?
N3 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 C11 122.9(5) . . ?
C2 C3 C11 118.3(5) . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N3 C5 C4 120.1(5) . . ?
N3 C5 C6 115.9(4) . . ?
C4 C5 C6 124.0(5) . . ?
N4 C6 C7 121.3(4) . . ?
N4 C6 C5 113.7(4) . . ?
C7 C6 C5 125.0(5) . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 C13 122.1(4) . . ?
C7 C8 C13 119.5(5) . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N4 C10 C9 121.6(5) . . ?
N4 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
O5 C11 O6 124.4(5) . . ?
O5 C11 C3 123.4(5) . . ?
O6 C11 C3 112.2(5) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.6(5) . . ?
O7 C13 C8 124.5(5) . . ?
O8 C13 C8 110.9(5) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 125(2) . . ?
O1 N1 Pd1 115.3(14) . . ?
O2 N1 Pd1 119.6(19) . . ?
N1A O1A Pd1 119.4(5) . . ?
O2A N1A O1A 112.5(6) . . ?
O4 N2 O3 116(2) . . ?
O4 N2 Pd1 129(2) . . ?
O3 N2 Pd1 115.0(12) . . ?
O4A N2A O3A 105(5) . . ?
O4A N2A Pd1 134(4) . . ?
O3A N2A Pd1 121(2) . . ?
N2B O3B Pd1 119.9(6) . . ?
O4B N2B O3B 112.2(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
C5 N3 C1 C2 -0.4(8) . . . . ?
Pd1 N3 C1 C2 -177.0(4) . . . . ?
N3 C1 C2 C3 -0.1(8) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 C11 178.8(5) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C11 C3 C4 C5 -178.3(5) . . . . ?
C1 N3 C5 C4 0.8(7) . . . . ?
Pd1 N3 C5 C4 177.8(3) . . . . ?
C1 N3 C5 C6 -178.9(4) . . . . ?
Pd1 N3 C5 C6 -1.9(5) . . . . ?
C3 C4 C5 N3 -0.7(7) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
C10 N4 C6 C7 -0.1(7) . . . . ?
Pd1 N4 C6 C7 177.6(4) . . . . ?
C10 N4 C6 C5 179.5(4) . . . . ?
Pd1 N4 C6 C5 -2.8(5) . . . . ?
N3 C5 C6 N4 3.1(6) . . . . ?
C4 C5 C6 N4 -176.6(4) . . . . ?
N3 C5 C6 C7 -177.3(5) . . . . ?
C4 C5 C6 C7 3.0(8) . . . . ?
N4 C6 C7 C8 -0.6(8) . . . . ?
C5 C6 C7 C8 179.8(4) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C6 C7 C8 C13 -179.8(5) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C13 C8 C9 C10 -179.2(5) . . . . ?
C6 N4 C10 C9 1.2(8) . . . . ?
Pd1 N4 C10 C9 -176.3(4) . . . . ?
C8 C9 C10 N4 -1.5(8) . . . . ?
C12 O6 C11 O5 -3.7(8) . . . . ?
C12 O6 C11 C3 175.6(4) . . . . ?
C4 C3 C11 O5 -175.4(5) . . . . ?
C2 C3 C11 O5 6.2(8) . . . . ?
C4 C3 C11 O6 5.3(7) . . . . ?
C2 C3 C11 O6 -173.1(5) . . . . ?
C14 O8 C13 O7 2.0(8) . . . . ?
C14 O8 C13 C8 -177.5(5) . . . . ?
C9 C8 C13 O7 162.2(5) . . . . ?
C7 C8 C13 O7 -17.6(8) . . . . ?
C9 C8 C13 O8 -18.2(7) . . . . ?
C7 C8 C13 O8 161.9(4) . . . . ?
Pd1 O1A N1A O2A 1.0(9) . . . . ?
Pd1 O3B N2B O4B -1.1(12) . . . . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.113


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT_240K
_database_code_depnum_ccdc_archive 'CCDC 2151964'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT_240K    
;
PROBLEM: Short Inter D...A Contact N4 ..O4A . 2.81 Ang.
RESPONSE: This contact involves the disordered NO2 moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. The NO2 group is likely rotating at 240K
rather than occupying only two fixed positions. However, this model
fits the data well and is preferable to not modelling the disorder observed
at this temperature.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5737(4)
_cell_length_b                   7.7572(3)
_cell_length_c                   24.9303(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.731(4)
_cell_angle_gamma                90
_cell_volume                     1652.41(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    3101
_cell_measurement_theta_min      3.6830
_cell_measurement_theta_max      28.4780

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.178
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_T_min  0.86479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            6844
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.280
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3379
_reflns_number_gt                2584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²] 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         3379
_refine_ls_number_parameters     253
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.28171(4) 0.55756(4) 0.50668(2) 0.03177(13) Uani 1 1 d . . . . .
O1 O 0.4216(5) 0.7743(6) 0.43377(19) 0.0991(16) Uani 1 1 d . . . . .
O2 O 0.2295(5) 0.8907(5) 0.46481(16) 0.0776(12) Uani 1 1 d . . . . .
O5 O 0.6493(5) 0.9618(4) 0.73568(13) 0.0597(10) Uani 1 1 d . . . . .
O6 O 0.5777(3) 0.7092(4) 0.76896(10) 0.0395(7) Uani 1 1 d . . . . .
O7 O 0.2305(3) -0.0161(4) 0.72164(11) 0.0383(7) Uani 1 1 d . . . . .
O8 O 0.0567(4) -0.1283(4) 0.65951(11) 0.0485(8) Uani 1 1 d . . . . .
N1 N 0.3159(5) 0.7674(5) 0.46268(13) 0.0430(8) Uani 1 1 d . . . . .
N3 N 0.3860(4) 0.6547(4) 0.57679(12) 0.0315(7) Uani 1 1 d . . . . .
N4 N 0.2458(4) 0.3576(4) 0.55727(12) 0.0317(7) Uani 1 1 d . . . . .
C1 C 0.4606(5) 0.8065(5) 0.58292(16) 0.0394(10) Uani 1 1 d . . . . .
H1 H 0.468101 0.876977 0.552560 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5263(5) 0.8626(5) 0.63190(16) 0.0387(10) Uani 1 1 d . . . . .
H2 H 0.578600 0.969082 0.634877 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5146(5) 0.7607(5) 0.67660(15) 0.0316(8) Uani 1 1 d . . . . .
C4 C 0.4393(5) 0.6028(5) 0.67080(15) 0.0314(9) Uani 1 1 d . . . . .
H4 H 0.431459 0.530971 0.700821 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3760(5) 0.5521(5) 0.62062(15) 0.0287(8) Uani 1 1 d . . . . .
C6 C 0.2947(5) 0.3867(5) 0.60946(15) 0.0284(8) Uani 1 1 d . . . . .
C7 C 0.2697(5) 0.2661(5) 0.64897(15) 0.0304(9) Uani 1 1 d . . . . .
H7 H 0.304134 0.287704 0.685117 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1934(5) 0.1131(5) 0.63454(15) 0.0312(8) Uani 1 1 d . . . . .
C9 C 0.1445(5) 0.0841(5) 0.58101(16) 0.0373(10) Uani 1 1 d . . . . .
H9 H 0.092530 -0.018562 0.570317 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1735(5) 0.2084(5) 0.54371(15) 0.0379(10) Uani 1 1 d . . . . .
H10 H 0.141413 0.188080 0.507297 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5885(5) 0.8227(5) 0.72999(16) 0.0349(9) Uani 1 1 d . . . . .
C12 C 0.6598(6) 0.7546(6) 0.82055(16) 0.0502(13) Uani 1 1 d . . . . .
H12A H 0.766729 0.786656 0.815176 0.075 Uiso 1 1 calc R U . . .
H12B H 0.660023 0.656376 0.844649 0.075 Uiso 1 1 calc R U . . .
H12C H 0.607248 0.850830 0.836159 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1650(5) -0.0158(5) 0.67725(16) 0.0318(8) Uani 1 1 d . . . . .
C14 C 0.0113(6) -0.2588(6) 0.69722(18) 0.0550(14) Uani 1 1 d . . . . .
H14A H -0.064878 -0.335903 0.679074 0.082 Uiso 1 1 calc R U . . .
H14B H -0.034232 -0.203282 0.727101 0.082 Uiso 1 1 calc R U . . .
H14C H 0.102913 -0.324028 0.710595 0.082 Uiso 1 1 calc R U . . .
O3 O 0.2524(5) 0.4312(6) 0.40052(16) 0.0548(11) Uani 0.742(5) 1 d D . P A 1
O4 O 0.0395(5) 0.4120(8) 0.43706(19) 0.0601(13) Uani 0.742(5) 1 d D . P A 1
N2 N 0.1750(4) 0.4525(5) 0.43956(13) 0.0423(8) Uani 0.742(5) 1 d D . P A 1
O3A O 0.2226(15) 0.3217(14) 0.4214(5) 0.0548(11) Uani 0.258(5) 1 d D . P A 2
O4A O 0.0488(13) 0.5130(19) 0.4209(6) 0.0601(13) Uani 0.258(5) 1 d D . P A 2
N2A N 0.1750(4) 0.4525(5) 0.43956(13) 0.0423(8) Uani 0.258(5) 1 d D . P A 2


_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
Pd1 N1 1.998(4) . ?
Pd1 N2A 2.012(3) . ?
Pd1 N2 2.012(3) . ?
Pd1 N4 2.039(3) . ?
Pd1 N3 2.041(3) . ?
O1 N1 1.204(5) . ?
O2 N1 1.213(5) . ?
O5 C11 1.202(5) . ?
O6 C11 1.320(5) . ?
O6 C12 1.457(4) . ?
O7 C13 1.199(4) . ?
O8 C13 1.323(5) . ?
O8 C14 1.456(5) . ?
N3 C1 1.343(5) . ?
N3 C5 1.360(5) . ?
N4 C10 1.343(5) . ?
N4 C6 1.353(5) . ?
C1 C2 1.373(6) . ?
C1 H1 0.9400 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.387(5) . ?
C3 C11 1.505(5) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.475(5) . ?
C6 C7 1.388(5) . ?
C7 C8 1.388(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.384(5) . ?
C8 C13 1.495(6) . ?
C9 C10 1.377(6) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
O3 N2 1.233(5) . ?
O4 N2 1.200(5) . ?
O3A N2A 1.196(7) . ?
O4A N2A 1.235(8) . ?

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
N1 Pd1 N2A 87.17(14) . . ?
N1 Pd1 N2 87.17(14) . . ?
N1 Pd1 N4 174.93(13) . . ?
N2A Pd1 N4 97.17(14) . . ?
N2 Pd1 N4 97.17(14) . . ?
N1 Pd1 N3 95.49(13) . . ?
N2A Pd1 N3 177.29(14) . . ?
N2 Pd1 N3 177.29(14) . . ?
N4 Pd1 N3 80.15(12) . . ?
C11 O6 C12 115.5(3) . . ?
C13 O8 C14 117.4(3) . . ?
O1 N1 O2 118.9(4) . . ?
O1 N1 Pd1 121.1(3) . . ?
O2 N1 Pd1 120.0(3) . . ?
C1 N3 C5 118.9(3) . . ?
C1 N3 Pd1 126.3(3) . . ?
C5 N3 Pd1 114.8(3) . . ?
C10 N4 C6 119.1(3) . . ?
C10 N4 Pd1 126.2(3) . . ?
C6 N4 Pd1 114.7(3) . . ?
N3 C1 C2 122.4(4) . . ?
N3 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 C11 118.6(4) . . ?
C4 C3 C11 122.2(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N3 C5 C4 121.0(4) . . ?
N3 C5 C6 114.7(3) . . ?
C4 C5 C6 124.3(3) . . ?
N4 C6 C7 121.1(4) . . ?
N4 C6 C5 115.5(3) . . ?
C7 C6 C5 123.4(3) . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 C13 121.6(4) . . ?
C7 C8 C13 119.2(3) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N4 C10 C9 122.6(3) . . ?
N4 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
O5 C11 O6 124.6(4) . . ?
O5 C11 C3 122.6(4) . . ?
O6 C11 C3 112.8(3) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.7(4) . . ?
O7 C13 C8 124.6(4) . . ?
O8 C13 C8 110.7(3) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 N2 O3 120.3(4) . . ?
O4 N2 Pd1 121.4(3) . . ?
O3 N2 Pd1 118.3(3) . . ?
O3A N2A O4A 119.7(8) . . ?
O3A N2A Pd1 120.8(6) . . ?
O4A N2A Pd1 118.9(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
C5 N3 C1 C2 -0.4(6) . . . . ?
Pd1 N3 C1 C2 179.3(3) . . . . ?
N3 C1 C2 C3 -0.6(7) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C11 179.4(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C11 C3 C4 C5 -179.0(4) . . . . ?
C1 N3 C5 C4 0.8(6) . . . . ?
Pd1 N3 C5 C4 -179.0(3) . . . . ?
C1 N3 C5 C6 -178.8(4) . . . . ?
Pd1 N3 C5 C6 1.4(4) . . . . ?
C3 C4 C5 N3 -0.1(6) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C10 N4 C6 C7 -0.7(6) . . . . ?
Pd1 N4 C6 C7 176.3(3) . . . . ?
C10 N4 C6 C5 178.7(4) . . . . ?
Pd1 N4 C6 C5 -4.3(4) . . . . ?
N3 C5 C6 N4 1.9(5) . . . . ?
C4 C5 C6 N4 -177.6(4) . . . . ?
N3 C5 C6 C7 -178.6(4) . . . . ?
C4 C5 C6 C7 1.8(7) . . . . ?
N4 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C7 C8 -179.4(4) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C13 -179.3(4) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C13 C8 C9 C10 179.6(4) . . . . ?
C6 N4 C10 C9 1.1(6) . . . . ?
Pd1 N4 C10 C9 -175.5(3) . . . . ?
C8 C9 C10 N4 -0.8(7) . . . . ?
C12 O6 C11 O5 -6.0(6) . . . . ?
C12 O6 C11 C3 174.4(4) . . . . ?
C2 C3 C11 O5 4.4(7) . . . . ?
C4 C3 C11 O5 -177.4(4) . . . . ?
C2 C3 C11 O6 -176.0(4) . . . . ?
C4 C3 C11 O6 2.1(6) . . . . ?
C14 O8 C13 O7 1.7(6) . . . . ?
C14 O8 C13 C8 -177.7(4) . . . . ?
C9 C8 C13 O7 163.9(4) . . . . ?
C7 C8 C13 O7 -16.5(6) . . . . ?
C9 C8 C13 O8 -16.7(6) . . . . ?
C7 C8 C13 O8 162.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N1 0.94 2.64 3.163(5) 115.8 . yes
C2 H2 O1 0.94 2.63 3.307(6) 129.8 3_676 yes
C4 H4 O7 0.94 2.50 3.287(5) 141.6 2_556 yes
C10 H10 O4^a 0.94 2.57 3.222(7) 126.9 . yes
C10 H10 N2^a 0.94 2.69 3.214(5) 116.2 . yes
C10 H10 O3A^b 0.94 2.53 3.233(14) 132.1 . yes
C12 H12C O3^a 0.97 2.58 3.207(6) 122.5 4_676 yes
C12 H12C O4A^b 0.97 2.45 3.287(17) 144.3 4_676 yes
C14 H14A O3^a 0.97 2.56 3.454(6) 153.7 3_556 yes
C14 H14C O7 0.97 2.59 3.498(5) 155.7 2_546 yes

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.099


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT-2_210K
_database_code_depnum_ccdc_archive 'CCDC 2151973'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT-2_210K  
;
PROBLEM: Short Inter D...A Contact O4B ..N4 . 2.83 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5770(5)
_cell_length_b                   7.8445(3)
_cell_length_c                   24.9399(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.926(4)
_cell_angle_gamma                90
_cell_volume                     1674.08(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    209(2)
_cell_measurement_reflns_used    2107
_cell_measurement_theta_min      3.6580
_cell_measurement_theta_max      25.8770

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.163
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.79674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      209(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7357
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.523
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3415
_reflns_number_gt                2314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+2.5122P] 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         3415
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_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
Pd1 Pd 0.30983(5) 0.54736(5) 0.50544(2) 0.03807(14) Uani 1 1 d D . . . .
O5 O 0.6399(5) 0.9746(5) 0.73236(15) 0.0582(11) Uani 1 1 d . . . . .
O6 O 0.5799(4) 0.7215(4) 0.76601(14) 0.0412(9) Uani 1 1 d . . . . .
O7 O 0.2310(4) -0.0005(4) 0.72273(13) 0.0383(9) Uani 1 1 d . . . . .
O8 O 0.0611(4) -0.1144(4) 0.66039(14) 0.0462(10) Uani 1 1 d . . . . .
N3 N 0.3957(5) 0.6545(5) 0.57491(15) 0.0309(9) Uani 1 1 d . . . . .
N4 N 0.2643(5) 0.3582(5) 0.55681(15) 0.0307(10) Uani 1 1 d . . . . .
C1 C 0.4672(6) 0.8055(6) 0.5800(2) 0.0386(13) Uani 1 1 d . . . . .
H1 H 0.476128 0.872248 0.549030 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5283(6) 0.8676(6) 0.6287(2) 0.0363(13) Uani 1 1 d . . . . .
H2 H 0.577480 0.974720 0.630923 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5159(6) 0.7686(6) 0.67428(19) 0.0303(11) Uani 1 1 d . . . . .
C4 C 0.4426(5) 0.6112(6) 0.66917(18) 0.0288(11) Uani 1 1 d . . . . .
H4 H 0.433356 0.542137 0.699601 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3831(5) 0.5561(6) 0.61923(18) 0.0266(10) Uani 1 1 d . . . . .
C6 C 0.3052(5) 0.3909(5) 0.60951(18) 0.0259(11) Uani 1 1 d . . . . .
C7 C 0.2760(5) 0.2752(5) 0.64897(18) 0.0283(11) Uani 1 1 d . . . . .
H7 H 0.306295 0.299110 0.685129 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2014(6) 0.1226(6) 0.63502(19) 0.0289(11) Uani 1 1 d . . . . .
C9 C 0.1589(6) 0.0915(6) 0.5814(2) 0.0372(13) Uani 1 1 d . . . . .
H9 H 0.106599 -0.009769 0.571043 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1943(6) 0.2109(6) 0.5432(2) 0.0376(13) Uani 1 1 d . . . . .
H10 H 0.168196 0.187713 0.506749 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5847(6) 0.8354(7) 0.7271(2) 0.0355(12) Uani 1 1 d . . . . .
C12 C 0.6549(7) 0.7707(7) 0.8176(2) 0.0517(16) Uani 1 1 d . . . . .
H12A H 0.760365 0.809431 0.812760 0.078 Uiso 1 1 calc R U . . .
H12B H 0.658428 0.673470 0.841694 0.078 Uiso 1 1 calc R U . . .
H12C H 0.595892 0.862081 0.832870 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1680(6) -0.0029(5) 0.6782(2) 0.0317(12) Uani 1 1 d . . . . .
C14 C 0.0121(7) -0.2394(7) 0.6994(2) 0.0560(17) Uani 1 1 d . . . . .
H14A H -0.059784 -0.319989 0.681489 0.084 Uiso 1 1 calc R U . . .
H14B H -0.039371 -0.181346 0.727611 0.084 Uiso 1 1 calc R U . . .
H14C H 0.102991 -0.299883 0.714900 0.084 Uiso 1 1 calc R U . . .
N1 N 0.320(2) 0.7568(17) 0.4596(6) 0.054(2) Uani 0.257(7) 1 d D . P A 1
O1 O 0.3933(18) 0.743(2) 0.4206(6) 0.0546(16) Uani 0.257(7) 1 d D . P A 1
O2 O 0.252(3) 0.884(3) 0.4713(12) 0.057(2) Uani 0.257(7) 1 d D . P A 1
O1A O 0.3816(7) 0.7359(7) 0.4564(2) 0.0546(16) Uani 0.743(7) 1 d D . P A 2
N1A N 0.2962(9) 0.8691(9) 0.4497(3) 0.054(2) Uani 0.743(7) 1 d D . P A 2
O2A O 0.1749(7) 0.8663(8) 0.4755(3) 0.057(2) Uani 0.743(7) 1 d D . P A 2
N2 N 0.1808(15) 0.4560(17) 0.4414(4) 0.051(2) Uani 0.225(7) 1 d D . P A 3
O3 O 0.252(2) 0.444(3) 0.4014(6) 0.0545(19) Uani 0.225(7) 1 d D . P A 3
O4 O 0.0451(19) 0.423(3) 0.4389(16) 0.080(3) Uani 0.225(7) 1 d D . P A 3
N2A N 0.1808(15) 0.4560(17) 0.4414(4) 0.051(2) Uani 0.106(8) 1 d D . P A 4
O3A O 0.207(5) 0.319(3) 0.4224(15) 0.0545(19) Uani 0.106(8) 1 d D . P A 4
O4A O 0.067(4) 0.501(10) 0.415(2) 0.080(3) Uani 0.106(8) 1 d D . P A 4
O3B O 0.2640(7) 0.4009(9) 0.4397(2) 0.0545(19) Uani 0.670(7) 1 d D . P A 5
O4B O 0.0411(10) 0.5160(15) 0.4330(4) 0.080(3) Uani 0.670(7) 1 d D . P A 5
N2B N 0.1291(8) 0.4094(10) 0.4140(3) 0.051(2) Uani 0.670(7) 1 d D . P A 5


_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
Pd1 N1 2.008(10) . ?
Pd1 N2A 2.011(7) . ?
Pd1 N2 2.011(7) . ?
Pd1 N4 2.016(4) . ?
Pd1 O3B 2.018(5) . ?
Pd1 N3 2.019(4) . ?
Pd1 O1A 2.041(5) . ?
O5 C11 1.194(5) . ?
O6 C11 1.321(6) . ?
O6 C12 1.451(5) . ?
O7 C13 1.202(5) . ?
O8 C13 1.322(5) . ?
O8 C14 1.463(6) . ?
N3 C1 1.336(6) . ?
N3 C5 1.359(5) . ?
N4 C10 1.335(6) . ?
N4 C6 1.361(5) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9400 . ?
C2 C3 1.387(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.388(6) . ?
C3 C11 1.501(6) . ?
C4 C5 1.382(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.471(6) . ?
C6 C7 1.374(6) . ?
C7 C8 1.391(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.382(6) . ?
C8 C13 1.501(6) . ?
C9 C10 1.385(7) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
N1 O1 1.199(10) . ?
N1 O2 1.202(10) . ?
O1A N1A 1.280(7) . ?
N1A O2A 1.260(7) . ?
N2 O4 1.189(10) . ?
N2 O3 1.209(10) . ?
N2A O4A 1.196(10) . ?
N2A O3A 1.202(10) . ?
O3B N2B 1.285(7) . ?
O4B N2B 1.242(8) . ?

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
N1 Pd1 N4 169.2(5) . . ?
N2A Pd1 N4 97.0(4) . . ?
N2 Pd1 N4 97.0(4) . . ?
N4 Pd1 O3B 93.5(2) . . ?
N1 Pd1 N3 96.9(5) . . ?
N2A Pd1 N3 168.0(4) . . ?
N2 Pd1 N3 168.0(4) . . ?
N4 Pd1 N3 80.57(15) . . ?
O3B Pd1 N3 166.8(2) . . ?
N4 Pd1 O1A 173.6(2) . . ?
N3 Pd1 O1A 96.0(2) . . ?
C11 O6 C12 115.9(4) . . ?
C13 O8 C14 116.4(4) . . ?
C1 N3 C5 119.2(4) . . ?
C1 N3 Pd1 126.0(3) . . ?
C5 N3 Pd1 114.6(3) . . ?
C10 N4 C6 119.3(4) . . ?
C10 N4 Pd1 125.4(3) . . ?
C6 N4 Pd1 115.3(3) . . ?
N3 C1 C2 122.8(5) . . ?
N3 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 C11 118.5(4) . . ?
C4 C3 C11 122.7(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N3 C5 C4 120.7(4) . . ?
N3 C5 C6 115.3(4) . . ?
C4 C5 C6 124.0(4) . . ?
N4 C6 C7 121.3(4) . . ?
N4 C6 C5 114.1(4) . . ?
C7 C6 C5 124.5(4) . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 C13 121.8(4) . . ?
C7 C8 C13 119.5(4) . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N4 C10 C9 121.8(5) . . ?
N4 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O5 C11 O6 124.8(5) . . ?
O5 C11 C3 123.0(5) . . ?
O6 C11 C3 112.2(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.3(5) . . ?
O7 C13 C8 123.8(4) . . ?
O8 C13 C8 110.8(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 124.3(18) . . ?
O1 N1 Pd1 115.5(12) . . ?
O2 N1 Pd1 120.2(17) . . ?
N1A O1A Pd1 118.4(5) . . ?
O2A N1A O1A 113.8(6) . . ?
O4 N2 O3 119(2) . . ?
O4 N2 Pd1 127(2) . . ?
O3 N2 Pd1 113.8(11) . . ?
O4A N2A O3A 102(4) . . ?
O4A N2A Pd1 136(4) . . ?
O3A N2A Pd1 122(2) . . ?
N2B O3B Pd1 119.6(5) . . ?
O4B N2B O3B 113.2(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
C5 N3 C1 C2 -0.6(7) . . . . ?
Pd1 N3 C1 C2 -177.4(4) . . . . ?
N3 C1 C2 C3 0.4(8) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C1 C2 C3 C11 179.1(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C11 C3 C4 C5 -179.2(4) . . . . ?
C1 N3 C5 C4 0.4(7) . . . . ?
Pd1 N3 C5 C4 177.5(3) . . . . ?
C1 N3 C5 C6 -178.9(4) . . . . ?
Pd1 N3 C5 C6 -1.8(5) . . . . ?
C3 C4 C5 N3 0.0(7) . . . . ?
C3 C4 C5 C6 179.3(4) . . . . ?
C10 N4 C6 C7 0.1(7) . . . . ?
Pd1 N4 C6 C7 177.8(4) . . . . ?
C10 N4 C6 C5 179.3(4) . . . . ?
Pd1 N4 C6 C5 -3.0(5) . . . . ?
N3 C5 C6 N4 3.1(6) . . . . ?
C4 C5 C6 N4 -176.2(4) . . . . ?
N3 C5 C6 C7 -177.7(4) . . . . ?
C4 C5 C6 C7 3.0(7) . . . . ?
N4 C6 C7 C8 -0.8(7) . . . . ?
C5 C6 C7 C8 -180.0(4) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C6 C7 C8 C13 -179.3(4) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C13 C8 C9 C10 -179.3(5) . . . . ?
C6 N4 C10 C9 1.4(7) . . . . ?
Pd1 N4 C10 C9 -176.1(4) . . . . ?
C8 C9 C10 N4 -2.0(8) . . . . ?
C12 O6 C11 O5 -3.1(8) . . . . ?
C12 O6 C11 C3 175.4(4) . . . . ?
C2 C3 C11 O5 5.4(8) . . . . ?
C4 C3 C11 O5 -175.6(5) . . . . ?
C2 C3 C11 O6 -173.1(4) . . . . ?
C4 C3 C11 O6 5.9(7) . . . . ?
C14 O8 C13 O7 2.9(8) . . . . ?
C14 O8 C13 C8 -177.2(4) . . . . ?
C9 C8 C13 O7 162.9(5) . . . . ?
C7 C8 C13 O7 -17.6(8) . . . . ?
C9 C8 C13 O8 -17.0(7) . . . . ?
C7 C8 C13 O8 162.5(4) . . . . ?
Pd1 O1A N1A O2A 0.3(9) . . . . ?
Pd1 O3B N2B O4B 2.0(12) . . . . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.109


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT-2_230K
_database_code_depnum_ccdc_archive 'CCDC 2151975'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT-2_230K  
;
PROBLEM: Short Inter D...A Contact N4 ..O4B . 2.53 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
This model is kept to ensure direct comparison with other experiments in the
series.
;
_vrf_PLAT973_Poly2_ES-VT-2_230K  
;
PROBLEM: Check Calcd Positive Resid. Density on Pd1 1.60 eA-3
RESPONSE: This model is kept to ensure direct comparison with other experiments
in the series. The reduced data quality is likely due to the fact that the 
excited state isomer is actively decay during the collection of this dataset
at 220K.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5713(7)
_cell_length_b                   7.7639(5)
_cell_length_c                   24.9495(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.672(6)
_cell_angle_gamma                90
_cell_volume                     1654.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    209(2)
_cell_measurement_reflns_used    2294
_cell_measurement_theta_min      3.8210
_cell_measurement_theta_max      27.0330

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.176
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.90121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      209(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7263
_diffrn_reflns_av_unetI/netI     0.1157
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.546
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3382
_reflns_number_gt                2129
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²] 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         3382
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.003
_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
Pd1 Pd 0.28399(7) 0.55673(6) 0.50669(2) 0.0345(2) Uani 1 1 d D . . . .
O5 O 0.6488(7) 0.9624(6) 0.7356(2) 0.0594(16) Uani 1 1 d . . . . .
O6 O 0.5790(6) 0.7093(5) 0.76865(18) 0.0389(12) Uani 1 1 d . . . . .
O7 O 0.2316(5) -0.0153(5) 0.72184(17) 0.0363(11) Uani 1 1 d . . . . .
O8 O 0.0573(6) -0.1271(6) 0.65982(18) 0.0469(13) Uani 1 1 d . . . . .
N3 N 0.3886(6) 0.6539(6) 0.5766(2) 0.0308(12) Uani 1 1 d . . . . .
N4 N 0.2474(6) 0.3575(6) 0.5571(2) 0.0310(12) Uani 1 1 d . . . . .
C1 C 0.4612(8) 0.8057(8) 0.5828(3) 0.0401(17) Uani 1 1 d . . . . .
H1 H 0.467627 0.876298 0.552476 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5270(8) 0.8636(8) 0.6317(3) 0.0366(16) Uani 1 1 d . . . . .
H2 H 0.578291 0.970600 0.634643 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5157(8) 0.7601(8) 0.6767(3) 0.0315(15) Uani 1 1 d . . . . .
C4 C 0.4400(8) 0.6042(8) 0.6709(3) 0.0313(15) Uani 1 1 d . . . . .
H4 H 0.431382 0.532846 0.700976 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3760(7) 0.5523(7) 0.6203(2) 0.0254(14) Uani 1 1 d . . . . .
C6 C 0.2970(7) 0.3865(8) 0.6090(3) 0.0291(14) Uani 1 1 d . . . . .
C7 C 0.2696(7) 0.2655(8) 0.6486(3) 0.0312(15) Uani 1 1 d . . . . .
H7 H 0.301848 0.288041 0.684831 0.037 Uiso 1 1 calc R U . . .
C8 C 0.1954(8) 0.1134(7) 0.6345(2) 0.0286(14) Uani 1 1 d . . . . .
C9 C 0.1492(8) 0.0848(8) 0.5805(3) 0.0344(16) Uani 1 1 d . . . . .
H9 H 0.100059 -0.019002 0.569521 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1763(8) 0.2102(8) 0.5433(3) 0.0378(17) Uani 1 1 d . . . . .
H10 H 0.143413 0.190889 0.506960 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5887(8) 0.8236(8) 0.7293(3) 0.0349(16) Uani 1 1 d . . . . .
C12 C 0.6588(9) 0.7559(9) 0.8201(3) 0.049(2) Uani 1 1 d . . . . .
H12A H 0.764456 0.793162 0.814866 0.073 Uiso 1 1 calc R U . . .
H12B H 0.662616 0.656785 0.843857 0.073 Uiso 1 1 calc R U . . .
H12C H 0.602586 0.848798 0.836010 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1660(8) -0.0167(8) 0.6776(3) 0.0314(15) Uani 1 1 d . . . . .
C14 C 0.0115(9) -0.2569(9) 0.6976(3) 0.051(2) Uani 1 1 d . . . . .
H14A H -0.065341 -0.333505 0.679664 0.076 Uiso 1 1 calc R U . . .
H14B H -0.033394 -0.200939 0.727562 0.076 Uiso 1 1 calc R U . . .
H14C H 0.102817 -0.322748 0.710909 0.076 Uiso 1 1 calc R U . . .
N1 N 0.3143(8) 0.7669(7) 0.4625(2) 0.041(2) Uani 0.924(13) 1 d D . P A 1
O1 O 0.4178(9) 0.7741(9) 0.4327(3) 0.097(3) Uani 0.924(13) 1 d D . P A 1
O2 O 0.2294(12) 0.8905(13) 0.4652(5) 0.079(2) Uani 0.924(13) 1 d D . P A 1
O1A O 0.382(10) 0.740(9) 0.464(4) 0.097(3) Uani 0.076(13) 1 d D . P A 2
N1A N 0.318(9) 0.889(9) 0.452(3) 0.041(2) Uani 0.076(13) 1 d D . P A 2
O2A O 0.187(13) 0.880(19) 0.474(6) 0.079(2) Uani 0.076(13) 1 d D . P A 2
N2 N 0.1753(7) 0.4512(8) 0.4404(2) 0.0359(17) Uani 0.671(10) 1 d D . P A 3
O3 O 0.2513(9) 0.4311(11) 0.4004(3) 0.053(2) Uani 0.671(10) 1 d D . P A 3
O4 O 0.0386(9) 0.4108(14) 0.4372(4) 0.057(3) Uani 0.671(10) 1 d D . P A 3
N2A N 0.1753(7) 0.4512(8) 0.4404(2) 0.0359(17) Uani 0.213(9) 1 d D . P A 4
O3A O 0.218(3) 0.321(2) 0.4210(9) 0.053(2) Uani 0.213(9) 1 d D . P A 4
O4A O 0.058(2) 0.518(4) 0.4202(12) 0.057(3) Uani 0.213(9) 1 d D . P A 4
O3B O 0.263(5) 0.425(5) 0.4373(10) 0.053(2) Uani 0.117(9) 1 d D . P A 5
O4B O 0.020(7) 0.512(8) 0.434(2) 0.057(3) Uani 0.117(9) 1 d D . P A 5
N2B N 0.126(4) 0.424(5) 0.4110(17) 0.0359(17) Uani 0.117(9) 1 d D . P A 5


_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
Pd1 N1 1.998(5) . ?
Pd1 O1A 2.002(11) . ?
Pd1 O3B 2.003(10) . ?
Pd1 N2A 2.006(5) . ?
Pd1 N2 2.006(5) . ?
Pd1 N4 2.034(5) . ?
Pd1 N3 2.039(5) . ?
O5 C11 1.199(7) . ?
O6 C11 1.331(8) . ?
O6 C12 1.450(7) . ?
O7 C13 1.197(7) . ?
O8 C13 1.316(8) . ?
O8 C14 1.457(7) . ?
N3 C1 1.336(8) . ?
N3 C5 1.357(7) . ?
N4 C10 1.327(8) . ?
N4 C6 1.349(7) . ?
C1 C2 1.377(9) . ?
C1 H1 0.9400 . ?
C2 C3 1.390(9) . ?
C2 H2 0.9400 . ?
C3 C4 1.375(8) . ?
C3 C11 1.491(8) . ?
C4 C5 1.396(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.471(8) . ?
C6 C7 1.397(8) . ?
C7 C8 1.373(8) . ?
C7 H7 0.9400 . ?
C8 C9 1.390(8) . ?
C8 C13 1.512(8) . ?
C9 C10 1.378(9) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
N1 O1 1.204(7) . ?
N1 O2 1.210(8) . ?
O1A N1A 1.299(10) . ?
N1A O2A 1.300(11) . ?
N2 O4 1.209(8) . ?
N2 O3 1.246(7) . ?
N2A O3A 1.190(10) . ?
N2A O4A 1.204(10) . ?
O3B N2B 1.302(10) . ?
O4B N2B 1.300(10) . ?

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
N1 Pd1 N4 174.7(2) . . ?
O1A Pd1 N4 164(3) . . ?
O3B Pd1 N4 98.0(14) . . ?
N2A Pd1 N4 96.6(2) . . ?
N2 Pd1 N4 96.6(2) . . ?
N1 Pd1 N3 95.8(2) . . ?
O1A Pd1 N3 91(3) . . ?
O3B Pd1 N3 158.2(13) . . ?
N2A Pd1 N3 176.8(2) . . ?
N2 Pd1 N3 176.8(2) . . ?
N4 Pd1 N3 80.3(2) . . ?
C11 O6 C12 115.7(5) . . ?
C13 O8 C14 116.9(5) . . ?
C1 N3 C5 119.0(6) . . ?
C1 N3 Pd1 126.5(4) . . ?
C5 N3 Pd1 114.5(4) . . ?
C10 N4 C6 119.7(5) . . ?
C10 N4 Pd1 125.8(4) . . ?
C6 N4 Pd1 114.5(4) . . ?
N3 C1 C2 123.0(6) . . ?
N3 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.4(6) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 C11 123.0(6) . . ?
C2 C3 C11 117.8(6) . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N3 C5 C4 120.6(6) . . ?
N3 C5 C6 114.9(5) . . ?
C4 C5 C6 124.4(6) . . ?
N4 C6 C7 120.6(6) . . ?
N4 C6 C5 115.6(5) . . ?
C7 C6 C5 123.8(6) . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 118.4(6) . . ?
C7 C8 C13 119.5(6) . . ?
C9 C8 C13 122.1(5) . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N4 C10 C9 122.2(6) . . ?
N4 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O5 C11 O6 123.7(6) . . ?
O5 C11 C3 123.9(6) . . ?
O6 C11 C3 112.4(6) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.7(6) . . ?
O7 C13 C8 123.8(6) . . ?
O8 C13 C8 110.5(5) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 118.4(7) . . ?
O1 N1 Pd1 120.9(5) . . ?
O2 N1 Pd1 120.7(6) . . ?
N1A O1A Pd1 125(6) . . ?
O1A N1A O2A 102(10) . . ?
O4 N2 O3 118.8(7) . . ?
O4 N2 Pd1 122.9(6) . . ?
O3 N2 Pd1 118.3(6) . . ?
O3A N2A O4A 118(2) . . ?
O3A N2A Pd1 123.1(13) . . ?
O4A N2A Pd1 119.0(18) . . ?
N2B O3B Pd1 117(3) . . ?
O4B N2B O3B 114(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
C5 N3 C1 C2 1.2(10) . . . . ?
Pd1 N3 C1 C2 178.9(5) . . . . ?
N3 C1 C2 C3 -0.8(10) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
C1 C2 C3 C11 179.4(6) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C11 C3 C4 C5 -179.2(6) . . . . ?
C1 N3 C5 C4 -1.0(9) . . . . ?
Pd1 N3 C5 C4 -179.0(4) . . . . ?
C1 N3 C5 C6 -178.9(6) . . . . ?
Pd1 N3 C5 C6 3.2(7) . . . . ?
C3 C4 C5 N3 0.4(9) . . . . ?
C3 C4 C5 C6 178.0(6) . . . . ?
C10 N4 C6 C7 -2.1(9) . . . . ?
Pd1 N4 C6 C7 175.6(5) . . . . ?
C10 N4 C6 C5 179.3(6) . . . . ?
Pd1 N4 C6 C5 -3.0(7) . . . . ?
N3 C5 C6 N4 -0.1(8) . . . . ?
C4 C5 C6 N4 -177.9(6) . . . . ?
N3 C5 C6 C7 -178.6(6) . . . . ?
C4 C5 C6 C7 3.6(10) . . . . ?
N4 C6 C7 C8 1.8(10) . . . . ?
C5 C6 C7 C8 -179.7(6) . . . . ?
C6 C7 C8 C9 -0.1(10) . . . . ?
C6 C7 C8 C13 -179.9(6) . . . . ?
C7 C8 C9 C10 -1.3(10) . . . . ?
C13 C8 C9 C10 178.6(6) . . . . ?
C6 N4 C10 C9 0.8(10) . . . . ?
Pd1 N4 C10 C9 -176.7(5) . . . . ?
C8 C9 C10 N4 1.0(11) . . . . ?
C12 O6 C11 O5 -5.3(10) . . . . ?
C12 O6 C11 C3 175.1(5) . . . . ?
C4 C3 C11 O5 -176.4(7) . . . . ?
C2 C3 C11 O5 4.3(10) . . . . ?
C4 C3 C11 O6 3.2(9) . . . . ?
C2 C3 C11 O6 -176.1(6) . . . . ?
C14 O8 C13 O7 1.0(10) . . . . ?
C14 O8 C13 C8 -177.6(6) . . . . ?
C7 C8 C13 O7 -16.9(10) . . . . ?
C9 C8 C13 O7 163.3(7) . . . . ?
C7 C8 C13 O8 161.8(6) . . . . ?
C9 C8 C13 O8 -18.1(9) . . . . ?
Pd1 O1A N1A O2A 0(2) . . . . ?
Pd1 O3B N2B O4B 0(2) . . . . ?

_refine_diff_density_max         1.361
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.141


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_PSS-470nm_250K
_database_code_depnum_ccdc_archive 'CCDC 2151981'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_PSS-470nm_250K 
;
PROBLEM: Short Inter D...A Contact N4 ..O4A . 2.87 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5861(4)
_cell_length_b                   7.7599(3)
_cell_length_c                   24.9514(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.697(4)
_cell_angle_gamma                90
_cell_volume                     1656.86(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    254(2)
_cell_measurement_reflns_used    2167
_cell_measurement_theta_min      3.5450
_cell_measurement_theta_max      25.5030

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.175
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.86853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      254(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7310
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.544
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3386
_reflns_number_gt                2369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²] 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         3386
_refine_ls_number_parameters     253
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.987
_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
Pd1 Pd 0.28343(4) 0.55693(4) 0.50664(2) 0.03302(13) Uani 1 1 d D . . . .
O5 O 0.6483(5) 0.9611(4) 0.73537(14) 0.0617(11) Uani 1 1 d . . . . .
O6 O 0.5782(4) 0.7085(4) 0.76880(13) 0.0402(9) Uani 1 1 d . . . . .
O7 O 0.2306(4) -0.0157(4) 0.72151(13) 0.0385(8) Uani 1 1 d . . . . .
O8 O 0.0587(4) -0.1288(4) 0.65922(13) 0.0479(10) Uani 1 1 d . . . . .
N3 N 0.3877(4) 0.6549(4) 0.57641(14) 0.0312(9) Uani 1 1 d . . . . .
N4 N 0.2480(4) 0.3562(4) 0.55716(14) 0.0291(9) Uani 1 1 d . . . . .
C1 C 0.4622(6) 0.8049(6) 0.5827(2) 0.0394(12) Uani 1 1 d . . . . .
H1 H 0.470902 0.874512 0.552787 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5268(6) 0.8608(6) 0.6319(2) 0.0382(12) Uani 1 1 d . . . . .
H2 H 0.577849 0.966542 0.634950 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5155(5) 0.7594(5) 0.67666(18) 0.0311(11) Uani 1 1 d . . . . .
C4 C 0.4394(5) 0.6024(5) 0.67050(18) 0.0303(11) Uani 1 1 d . . . . .
H4 H 0.430599 0.531342 0.700104 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3767(5) 0.5520(5) 0.62040(17) 0.0281(10) Uani 1 1 d . . . . .
C6 C 0.2960(5) 0.3866(5) 0.60955(18) 0.0289(10) Uani 1 1 d . . . . .
C7 C 0.2702(5) 0.2656(5) 0.64858(17) 0.0292(11) Uani 1 1 d . . . . .
H7 H 0.304170 0.286946 0.684315 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1941(5) 0.1134(5) 0.63466(18) 0.0307(11) Uani 1 1 d . . . . .
C9 C 0.1472(6) 0.0850(5) 0.58098(19) 0.0381(12) Uani 1 1 d . . . . .
H9 H 0.097111 -0.017111 0.570286 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1754(6) 0.2094(6) 0.54354(18) 0.0393(12) Uani 1 1 d . . . . .
H10 H 0.142538 0.189983 0.507600 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5889(6) 0.8221(6) 0.7297(2) 0.0360(11) Uani 1 1 d . . . . .
C12 C 0.6587(6) 0.7539(6) 0.82015(19) 0.0501(14) Uani 1 1 d . . . . .
H12A H 0.766780 0.776080 0.815530 0.075 Uiso 1 1 calc R U . . .
H12B H 0.650737 0.660503 0.844996 0.075 Uiso 1 1 calc R U . . .
H12C H 0.611904 0.855321 0.833945 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1659(6) -0.0165(5) 0.67750(18) 0.0314(11) Uani 1 1 d . . . . .
C14 C 0.0120(7) -0.2585(6) 0.6970(2) 0.0533(16) Uani 1 1 d . . . . .
H14A H -0.065338 -0.332893 0.679304 0.080 Uiso 1 1 calc R U . . .
H14B H -0.030957 -0.202683 0.726841 0.080 Uiso 1 1 calc R U . . .
H14C H 0.101497 -0.325320 0.709854 0.080 Uiso 1 1 calc R U . . .
N1 N 0.3162(5) 0.7684(5) 0.46253(16) 0.0470(11) Uani 1 1 d D . . A 1
O1 O 0.4188(6) 0.7743(6) 0.4337(2) 0.111(2) Uani 1 1 d D . . A 1
O2 O 0.2294(6) 0.8903(5) 0.46517(19) 0.0888(16) Uani 1 1 d D . . A 1
N2 N 0.1758(5) 0.4525(5) 0.44002(15) 0.0429(11) Uani 0.724(6) 1 d D . P A 3
O3 O 0.2524(7) 0.4318(8) 0.4010(2) 0.0655(17) Uani 0.724(6) 1 d D . P A 3
O4 O 0.0381(6) 0.4145(10) 0.4369(3) 0.071(2) Uani 0.724(6) 1 d D . P A 3
N2A N 0.1758(5) 0.4525(5) 0.44002(15) 0.0429(11) Uani 0.276(6) 1 d D . P A 4
O3A O 0.2190(19) 0.3231(16) 0.4218(6) 0.0655(17) Uani 0.276(6) 1 d D . P A 4
O4A O 0.0567(15) 0.522(2) 0.4219(7) 0.071(2) Uani 0.276(6) 1 d D . P A 4


_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
Pd1 N2A 2.006(4) . ?
Pd1 N2 2.006(4) . ?
Pd1 N1 2.009(4) . ?
Pd1 N3 2.038(3) . ?
Pd1 N4 2.042(3) . ?
O5 C11 1.197(5) . ?
O6 C11 1.323(5) . ?
O6 C12 1.448(5) . ?
O7 C13 1.189(5) . ?
O8 C13 1.321(5) . ?
O8 C14 1.458(5) . ?
N3 C1 1.332(5) . ?
N3 C5 1.367(5) . ?
N4 C10 1.329(5) . ?
N4 C6 1.359(5) . ?
C1 C2 1.375(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(6) . ?
C3 C11 1.500(6) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.473(6) . ?
C6 C7 1.383(6) . ?
C7 C8 1.380(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(6) . ?
C8 C13 1.504(6) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N1 O1 1.183(5) . ?
N1 O2 1.209(5) . ?
N2 O4 1.215(6) . ?
N2 O3 1.230(5) . ?
N2A O3A 1.175(9) . ?
N2A O4A 1.211(9) . ?

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
N2A Pd1 N3 177.34(16) . . ?
N2 Pd1 N3 177.34(16) . . ?
N1 Pd1 N3 95.27(15) . . ?
N2A Pd1 N4 96.97(15) . . ?
N2 Pd1 N4 96.97(15) . . ?
N1 Pd1 N4 174.89(16) . . ?
N3 Pd1 N4 80.48(14) . . ?
C11 O6 C12 115.6(4) . . ?
C13 O8 C14 116.9(4) . . ?
C1 N3 C5 118.7(4) . . ?
C1 N3 Pd1 126.9(3) . . ?
C5 N3 Pd1 114.4(3) . . ?
C10 N4 C6 119.6(4) . . ?
C10 N4 Pd1 125.9(3) . . ?
C6 N4 Pd1 114.4(3) . . ?
N3 C1 C2 122.5(4) . . ?
N3 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 118.5(4) . . ?
C2 C3 C11 118.6(4) . . ?
C4 C3 C11 122.9(4) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N3 C5 C4 121.0(4) . . ?
N3 C5 C6 115.1(4) . . ?
C4 C5 C6 123.9(4) . . ?
N4 C6 C7 120.4(4) . . ?
N4 C6 C5 115.4(4) . . ?
C7 C6 C5 124.2(4) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 118.3(4) . . ?
C7 C8 C13 119.7(4) . . ?
C9 C8 C13 122.0(4) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N4 C10 C9 122.1(4) . . ?
N4 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O5 C11 O6 124.7(5) . . ?
O5 C11 C3 122.7(5) . . ?
O6 C11 C3 112.7(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.6(4) . . ?
O7 C13 C8 124.2(4) . . ?
O8 C13 C8 110.2(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 119.7(5) . . ?
O1 N1 Pd1 120.6(4) . . ?
O2 N1 Pd1 119.7(4) . . ?
O4 N2 O3 120.0(5) . . ?
O4 N2 Pd1 122.0(4) . . ?
O3 N2 Pd1 118.0(4) . . ?
O3A N2A O4A 121.4(12) . . ?
O3A N2A Pd1 121.8(8) . . ?
O4A N2A Pd1 116.6(9) . . ?

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
C5 N3 C1 C2 -0.7(7) . . . . ?
Pd1 N3 C1 C2 178.9(3) . . . . ?
N3 C1 C2 C3 0.2(7) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C11 179.1(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C11 C3 C4 C5 -179.0(4) . . . . ?
C1 N3 C5 C4 0.8(7) . . . . ?
Pd1 N3 C5 C4 -178.9(3) . . . . ?
C1 N3 C5 C6 -178.5(4) . . . . ?
Pd1 N3 C5 C6 1.8(5) . . . . ?
C3 C4 C5 N3 -0.3(7) . . . . ?
C3 C4 C5 C6 179.0(4) . . . . ?
C10 N4 C6 C7 0.2(7) . . . . ?
Pd1 N4 C6 C7 176.0(3) . . . . ?
C10 N4 C6 C5 179.4(4) . . . . ?
Pd1 N4 C6 C5 -4.9(5) . . . . ?
N3 C5 C6 N4 2.0(6) . . . . ?
C4 C5 C6 N4 -177.2(4) . . . . ?
N3 C5 C6 C7 -178.9(4) . . . . ?
C4 C5 C6 C7 1.9(7) . . . . ?
N4 C6 C7 C8 -0.6(7) . . . . ?
C5 C6 C7 C8 -179.6(4) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C6 C7 C8 C13 -179.6(4) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C13 C8 C9 C10 179.6(5) . . . . ?
C6 N4 C10 C9 -0.3(7) . . . . ?
Pd1 N4 C10 C9 -175.6(4) . . . . ?
C8 C9 C10 N4 0.7(8) . . . . ?
C12 O6 C11 O5 -6.2(7) . . . . ?
C12 O6 C11 C3 174.7(4) . . . . ?
C2 C3 C11 O5 4.8(7) . . . . ?
C4 C3 C11 O5 -176.5(5) . . . . ?
C2 C3 C11 O6 -176.1(4) . . . . ?
C4 C3 C11 O6 2.6(6) . . . . ?
C14 O8 C13 O7 2.5(7) . . . . ?
C14 O8 C13 C8 -176.9(4) . . . . ?
C7 C8 C13 O7 -15.8(7) . . . . ?
C9 C8 C13 O7 163.7(5) . . . . ?
C7 C8 C13 O8 163.6(4) . . . . ?
C9 C8 C13 O8 -17.0(6) . . . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.104


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_ES-VT-2_220K
_database_code_depnum_ccdc_archive 'CCDC 2151974'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_ES-VT-2_220K  
;
PROBLEM: Short Inter D...A Contact N4 ..O4B . 2.77 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5782(6)
_cell_length_b                   7.8203(4)
_cell_length_c                   24.9405(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.010(5)
_cell_angle_gamma                90
_cell_volume                     1669.01(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    209(2)
_cell_measurement_reflns_used    1989
_cell_measurement_theta_min      3.6690
_cell_measurement_theta_max      25.8990

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.166
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.88239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      209(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7341
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3409
_reflns_number_gt                1999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²] 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         3409
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_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
Pd1 Pd 0.30239(8) 0.54982(7) 0.50609(2) 0.0472(2) Uani 1 1 d D . . . .
O5 O 0.6421(7) 0.9691(6) 0.7335(2) 0.0641(16) Uani 1 1 d . . . . .
O6 O 0.5787(6) 0.7156(5) 0.76710(18) 0.0455(12) Uani 1 1 d . . . . .
O7 O 0.2309(5) -0.0068(5) 0.72229(17) 0.0386(11) Uani 1 1 d . . . . .
O8 O 0.0617(6) -0.1208(5) 0.66010(17) 0.0482(13) Uani 1 1 d . . . . .
N3 N 0.3926(6) 0.6526(6) 0.57581(19) 0.0339(12) Uani 1 1 d . . . . .
N4 N 0.2597(6) 0.3564(6) 0.5568(2) 0.0386(13) Uani 1 1 d . . . . .
C1 C 0.4659(8) 0.8043(8) 0.5812(3) 0.0443(17) Uani 1 1 d . . . . .
H1 H 0.474894 0.872120 0.550420 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5283(8) 0.8638(8) 0.6299(3) 0.0412(17) Uani 1 1 d . . . . .
H2 H 0.578706 0.970472 0.632348 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5158(8) 0.7643(7) 0.6755(3) 0.0355(15) Uani 1 1 d . . . . .
C4 C 0.4423(7) 0.6063(7) 0.6699(2) 0.0337(15) Uani 1 1 d . . . . .
H4 H 0.433436 0.535891 0.700138 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3818(7) 0.5525(7) 0.6195(2) 0.0299(14) Uani 1 1 d . . . . .
C6 C 0.3024(7) 0.3880(7) 0.6095(2) 0.0303(14) Uani 1 1 d . . . . .
C7 C 0.2748(7) 0.2709(7) 0.6489(2) 0.0319(15) Uani 1 1 d . . . . .
H7 H 0.306489 0.293699 0.684996 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1994(7) 0.1182(7) 0.6347(3) 0.0335(15) Uani 1 1 d . . . . .
C9 C 0.1565(9) 0.0878(8) 0.5811(3) 0.0444(18) Uani 1 1 d . . . . .
H9 H 0.104629 -0.013858 0.570534 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1909(8) 0.2085(8) 0.5434(3) 0.0457(18) Uani 1 1 d . . . . .
H10 H 0.164681 0.185525 0.506858 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5869(7) 0.8294(8) 0.7281(2) 0.0351(15) Uani 1 1 d . . . . .
C12 C 0.6564(9) 0.7636(9) 0.8184(3) 0.056(2) Uani 1 1 d . . . . .
H12A H 0.760326 0.805983 0.812857 0.084 Uiso 1 1 calc R U . . .
H12B H 0.664159 0.664593 0.841841 0.084 Uiso 1 1 calc R U . . .
H12C H 0.596655 0.852393 0.834773 0.084 Uiso 1 1 calc R U . . .
C13 C 0.1669(8) -0.0096(7) 0.6780(3) 0.0332(14) Uani 1 1 d . . . . .
C14 C 0.0137(10) -0.2471(8) 0.6984(3) 0.058(2) Uani 1 1 d . . . . .
H14A H -0.055608 -0.329592 0.680064 0.087 Uiso 1 1 calc R U . . .
H14B H -0.040517 -0.190558 0.726322 0.087 Uiso 1 1 calc R U . . .
H14C H 0.105167 -0.305548 0.714491 0.087 Uiso 1 1 calc R U . . .
N1 N 0.3172(16) 0.7615(13) 0.4614(5) 0.055(3) Uani 0.487(8) 1 d D . P A 1
O1 O 0.4013(15) 0.7587(17) 0.4257(5) 0.074(3) Uani 0.487(8) 1 d D . P A 1
O2 O 0.242(2) 0.887(2) 0.4673(10) 0.066(3) Uani 0.487(8) 1 d D . P A 1
O1A O 0.3856(15) 0.7318(14) 0.4572(5) 0.074(3) Uani 0.513(8) 1 d D . P A 2
N1A N 0.3039(14) 0.8691(16) 0.4499(5) 0.055(3) Uani 0.513(8) 1 d D . P A 2
O2A O 0.1767(19) 0.868(2) 0.4750(9) 0.066(3) Uani 0.513(8) 1 d D . P A 2
N2 N 0.1785(13) 0.4537(13) 0.4414(3) 0.051(3) Uani 0.347(9) 1 d D . P A 3
O3 O 0.2491(19) 0.433(2) 0.4012(5) 0.061(3) Uani 0.347(9) 1 d D . P A 3
O4 O 0.0422(16) 0.422(2) 0.4397(10) 0.069(4) Uani 0.347(9) 1 d D . P A 3
N2A N 0.1785(13) 0.4537(13) 0.4414(3) 0.051(3) Uani 0.165(9) 1 d D . P A 4
O3A O 0.205(4) 0.315(3) 0.4235(12) 0.061(3) Uani 0.165(9) 1 d D . P A 4
O4A O 0.073(4) 0.515(6) 0.4140(15) 0.069(4) Uani 0.165(9) 1 d D . P A 4
O3B O 0.2687(13) 0.3993(15) 0.4404(4) 0.061(3) Uani 0.488(7) 1 d D . P A 5
O4B O 0.0392(17) 0.521(2) 0.4328(6) 0.069(4) Uani 0.488(7) 1 d D . P A 5
N2B N 0.1312(14) 0.4106(15) 0.4141(5) 0.051(3) Uani 0.488(7) 1 d D . P A 5


_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
Pd1 N1 2.005(8) . ?
Pd1 N2A 2.014(6) . ?
Pd1 N2 2.014(6) . ?
Pd1 N3 2.020(5) . ?
Pd1 N4 2.022(5) . ?
Pd1 O3B 2.022(8) . ?
Pd1 O1A 2.035(8) . ?
O5 C11 1.195(7) . ?
O6 C11 1.324(7) . ?
O6 C12 1.450(7) . ?
O7 C13 1.199(7) . ?
O8 C13 1.309(7) . ?
O8 C14 1.454(7) . ?
N3 C1 1.344(7) . ?
N3 C5 1.350(7) . ?
N4 C10 1.330(8) . ?
N4 C6 1.362(7) . ?
C1 C2 1.375(8) . ?
C1 H1 0.9400 . ?
C2 C3 1.388(9) . ?
C2 H2 0.9400 . ?
C3 C4 1.390(8) . ?
C3 C11 1.495(8) . ?
C4 C5 1.393(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.469(8) . ?
C6 C7 1.375(8) . ?
C7 C8 1.391(8) . ?
C7 H7 0.9400 . ?
C8 C9 1.381(8) . ?
C8 C13 1.512(8) . ?
C9 C10 1.380(9) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
N1 O1 1.185(9) . ?
N1 O2 1.193(10) . ?
O1A N1A 1.288(9) . ?
N1A O2A 1.295(9) . ?
N2 O4 1.194(10) . ?
N2 O3 1.218(9) . ?
N2A O4A 1.196(10) . ?
N2A O3A 1.202(10) . ?
O3B N2B 1.311(9) . ?
O4B N2B 1.277(9) . ?

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
N1 Pd1 N3 96.6(4) . . ?
N2A Pd1 N3 170.7(4) . . ?
N2 Pd1 N3 170.7(4) . . ?
N1 Pd1 N4 170.8(4) . . ?
N2A Pd1 N4 96.5(4) . . ?
N2 Pd1 N4 96.5(4) . . ?
N3 Pd1 N4 80.5(2) . . ?
N3 Pd1 O3B 162.5(3) . . ?
N4 Pd1 O3B 92.8(4) . . ?
N3 Pd1 O1A 96.2(5) . . ?
N4 Pd1 O1A 169.9(4) . . ?
C11 O6 C12 115.5(5) . . ?
C13 O8 C14 116.6(5) . . ?
C1 N3 C5 119.3(5) . . ?
C1 N3 Pd1 125.8(4) . . ?
C5 N3 Pd1 114.8(4) . . ?
C10 N4 C6 119.0(5) . . ?
C10 N4 Pd1 126.1(4) . . ?
C6 N4 Pd1 114.8(4) . . ?
N3 C1 C2 122.4(6) . . ?
N3 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.2(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 118.4(6) . . ?
C2 C3 C11 118.5(6) . . ?
C4 C3 C11 123.0(6) . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N3 C5 C4 120.8(5) . . ?
N3 C5 C6 115.4(5) . . ?
C4 C5 C6 123.8(5) . . ?
N4 C6 C7 121.3(5) . . ?
N4 C6 C5 114.4(5) . . ?
C7 C6 C5 124.3(5) . . ?
C6 C7 C8 119.3(6) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 118.8(6) . . ?
C9 C8 C13 121.8(5) . . ?
C7 C8 C13 119.4(6) . . ?
C10 C9 C8 119.2(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N4 C10 C9 122.3(6) . . ?
N4 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O5 C11 O6 124.9(6) . . ?
O5 C11 C3 123.0(6) . . ?
O6 C11 C3 112.1(5) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.9(6) . . ?
O7 C13 C8 123.4(6) . . ?
O8 C13 C8 110.6(5) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 118.2(13) . . ?
O1 N1 Pd1 117.9(10) . . ?
O2 N1 Pd1 123.8(12) . . ?
N1A O1A Pd1 117.2(9) . . ?
O1A N1A O2A 113.3(15) . . ?
O4 N2 O3 119.0(16) . . ?
O4 N2 Pd1 124.7(14) . . ?
O3 N2 Pd1 116.3(10) . . ?
O4A N2A O3A 108(3) . . ?
O4A N2A Pd1 130(3) . . ?
O3A N2A Pd1 122.2(18) . . ?
N2B O3B Pd1 116.0(8) . . ?
O4B N2B O3B 114.8(13) . . ?

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
C5 N3 C1 C2 -1.3(10) . . . . ?
Pd1 N3 C1 C2 -178.1(5) . . . . ?
N3 C1 C2 C3 0.1(11) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C1 C2 C3 C11 178.8(6) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C11 C3 C4 C5 -178.5(6) . . . . ?
C1 N3 C5 C4 1.5(9) . . . . ?
Pd1 N3 C5 C4 178.7(4) . . . . ?
C1 N3 C5 C6 -178.9(5) . . . . ?
Pd1 N3 C5 C6 -1.7(7) . . . . ?
C3 C4 C5 N3 -0.5(9) . . . . ?
C3 C4 C5 C6 180.0(6) . . . . ?
C10 N4 C6 C7 -0.4(10) . . . . ?
Pd1 N4 C6 C7 177.4(5) . . . . ?
C10 N4 C6 C5 178.1(6) . . . . ?
Pd1 N4 C6 C5 -4.1(7) . . . . ?
N3 C5 C6 N4 3.8(8) . . . . ?
C4 C5 C6 N4 -176.6(6) . . . . ?
N3 C5 C6 C7 -177.6(6) . . . . ?
C4 C5 C6 C7 1.9(10) . . . . ?
N4 C6 C7 C8 -1.1(9) . . . . ?
C5 C6 C7 C8 -179.5(5) . . . . ?
C6 C7 C8 C9 1.0(9) . . . . ?
C6 C7 C8 C13 -179.2(6) . . . . ?
C7 C8 C9 C10 0.6(10) . . . . ?
C13 C8 C9 C10 -179.3(6) . . . . ?
C6 N4 C10 C9 2.1(10) . . . . ?
Pd1 N4 C10 C9 -175.5(5) . . . . ?
C8 C9 C10 N4 -2.2(11) . . . . ?
C12 O6 C11 O5 -5.8(10) . . . . ?
C12 O6 C11 C3 175.2(5) . . . . ?
C2 C3 C11 O5 6.7(10) . . . . ?
C4 C3 C11 O5 -175.6(7) . . . . ?
C2 C3 C11 O6 -174.4(6) . . . . ?
C4 C3 C11 O6 3.4(9) . . . . ?
C14 O8 C13 O7 3.0(10) . . . . ?
C14 O8 C13 C8 -177.3(6) . . . . ?
C9 C8 C13 O7 162.8(7) . . . . ?
C7 C8 C13 O7 -17.0(10) . . . . ?
C9 C8 C13 O8 -16.9(9) . . . . ?
C7 C8 C13 O8 163.2(5) . . . . ?
Pd1 O1A N1A O2A -1.1(16) . . . . ?
Pd1 O3B N2B O4B 2.5(16) . . . . ?

_refine_diff_density_max         0.816
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.121


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_PSS-470nm_240K
_database_code_depnum_ccdc_archive 'CCDC 2151980'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_PSS-470nm_240K 
;
PROBLEM: Short Inter D...A Contact N4 ..O4B . 2.64 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5838(6)
_cell_length_b                   7.7813(4)
_cell_length_c                   24.9696(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.306(6)
_cell_angle_gamma                90
_cell_volume                     1663.10(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    1949
_cell_measurement_theta_min      3.8210
_cell_measurement_theta_max      24.7280

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.171
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.89697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7319
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.539
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3400
_reflns_number_gt                2137
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²] 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         3400
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.948
_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
Pd1 Pd 0.29042(6) 0.55403(5) 0.50655(2) 0.04081(16) Uani 1 1 d D . . . .
O5 O 0.6470(6) 0.9631(5) 0.73459(16) 0.0639(14) Uani 1 1 d . . . . .
O6 O 0.5785(4) 0.7099(4) 0.76810(15) 0.0418(10) Uani 1 1 d . . . . .
O7 O 0.2306(4) -0.0137(4) 0.72175(14) 0.0382(10) Uani 1 1 d . . . . .
O8 O 0.0609(5) -0.1272(4) 0.65944(15) 0.0470(11) Uani 1 1 d . . . . .
N3 N 0.3904(5) 0.6533(5) 0.57610(17) 0.0340(11) Uani 1 1 d . . . . .
N4 N 0.2526(5) 0.3564(5) 0.55746(16) 0.0340(11) Uani 1 1 d . . . . .
C1 C 0.4645(7) 0.8047(6) 0.5819(2) 0.0413(15) Uani 1 1 d . . . . .
H1 H 0.473686 0.874013 0.551432 0.050 Uiso 1 1 calc R U . . .
C2 C 0.5277(7) 0.8617(7) 0.6311(2) 0.0423(15) Uani 1 1 d . . . . .
H2 H 0.577920 0.969049 0.634009 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5168(6) 0.7599(6) 0.6764(2) 0.0341(13) Uani 1 1 d . . . . .
C4 C 0.4409(6) 0.6040(6) 0.6704(2) 0.0326(13) Uani 1 1 d . . . . .
H4 H 0.431702 0.532709 0.700364 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3780(6) 0.5523(6) 0.6199(2) 0.0271(11) Uani 1 1 d . . . . .
C6 C 0.2995(6) 0.3869(6) 0.6095(2) 0.0285(12) Uani 1 1 d . . . . .
C7 C 0.2717(6) 0.2669(6) 0.6488(2) 0.0316(13) Uani 1 1 d . . . . .
H7 H 0.303912 0.289090 0.684916 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1966(7) 0.1149(6) 0.6346(2) 0.0336(13) Uani 1 1 d . . . . .
C9 C 0.1509(7) 0.0849(6) 0.5812(2) 0.0393(15) Uani 1 1 d . . . . .
H9 H 0.100542 -0.018232 0.570535 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1804(7) 0.2090(7) 0.5436(2) 0.0415(15) Uani 1 1 d . . . . .
H10 H 0.148839 0.189085 0.507314 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5879(6) 0.8247(7) 0.7287(2) 0.0370(14) Uani 1 1 d . . . . .
C12 C 0.6582(7) 0.7570(7) 0.8192(2) 0.0544(18) Uani 1 1 d . . . . .
H12A H 0.767206 0.780370 0.814286 0.082 Uiso 1 1 calc R U . . .
H12B H 0.650808 0.663241 0.844446 0.082 Uiso 1 1 calc R U . . .
H12C H 0.609861 0.858908 0.832940 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1678(7) -0.0147(6) 0.6775(2) 0.0335(13) Uani 1 1 d . . . . .
C14 C 0.0143(8) -0.2559(7) 0.6974(2) 0.0560(19) Uani 1 1 d . . . . .
H14A H -0.057682 -0.336377 0.678998 0.084 Uiso 1 1 calc R U . . .
H14B H -0.036555 -0.200020 0.726086 0.084 Uiso 1 1 calc R U . . .
H14C H 0.105903 -0.317201 0.712271 0.084 Uiso 1 1 calc R U . . .
N1 N 0.3182(9) 0.7654(7) 0.4624(2) 0.049(2) Uani 0.782(11) 1 d D . P A 1
O1 O 0.4133(9) 0.7696(10) 0.4308(4) 0.111(3) Uani 0.782(11) 1 d D . P A 1
O2 O 0.2329(14) 0.8874(15) 0.4661(5) 0.090(2) Uani 0.782(11) 1 d D . P A 1
O1A O 0.383(4) 0.726(3) 0.4580(14) 0.111(3) Uani 0.218(11) 1 d D . P A 2
N1A N 0.310(3) 0.871(3) 0.4502(9) 0.049(2) Uani 0.218(11) 1 d D . P A 2
O2A O 0.186(5) 0.878(6) 0.477(2) 0.090(2) Uani 0.218(11) 1 d D . P A 2
N2 N 0.1772(7) 0.4534(8) 0.4407(2) 0.0411(17) Uani 0.547(7) 1 d D . P A 3
O3 O 0.2499(10) 0.4347(12) 0.4004(3) 0.064(3) Uani 0.547(7) 1 d D . P A 3
O4 O 0.0417(10) 0.4127(13) 0.4388(4) 0.063(3) Uani 0.547(7) 1 d D . P A 3
N2A N 0.1772(7) 0.4534(8) 0.4407(2) 0.0411(17) Uani 0.227(8) 1 d D . P A 4
O3A O 0.212(3) 0.3185(19) 0.4222(8) 0.064(3) Uani 0.227(8) 1 d D . P A 4
O4A O 0.066(2) 0.529(3) 0.4207(11) 0.063(3) Uani 0.227(8) 1 d D . P A 4
O3B O 0.268(2) 0.402(2) 0.4418(6) 0.064(3) Uani 0.226(7) 1 d D . P A 5
O4B O 0.029(3) 0.518(4) 0.4308(12) 0.063(3) Uani 0.226(7) 1 d D . P A 5
N2B N 0.133(2) 0.415(3) 0.4143(8) 0.0411(17) Uani 0.226(7) 1 d D . P A 5


_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
Pd1 O3B 2.000(9) . ?
Pd1 N1 2.004(5) . ?
Pd1 N2A 2.005(5) . ?
Pd1 N2 2.005(5) . ?
Pd1 O1A 2.009(10) . ?
Pd1 N3 2.031(4) . ?
Pd1 N4 2.037(4) . ?
O5 C11 1.195(6) . ?
O6 C11 1.336(6) . ?
O6 C12 1.448(6) . ?
O7 C13 1.193(6) . ?
O8 C13 1.322(6) . ?
O8 C14 1.455(6) . ?
N3 C1 1.342(6) . ?
N3 C5 1.357(6) . ?
N4 C10 1.337(6) . ?
N4 C6 1.351(6) . ?
C1 C2 1.379(7) . ?
C1 H1 0.9400 . ?
C2 C3 1.389(7) . ?
C2 H2 0.9400 . ?
C3 C4 1.380(7) . ?
C3 C11 1.487(7) . ?
C4 C5 1.394(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.467(6) . ?
C6 C7 1.388(6) . ?
C7 C8 1.380(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.382(7) . ?
C8 C13 1.505(7) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
N1 O1 1.178(7) . ?
N1 O2 1.206(9) . ?
O1A N1A 1.295(10) . ?
N1A O2A 1.298(10) . ?
N2 O4 1.202(8) . ?
N2 O3 1.234(7) . ?
N2A O3A 1.195(9) . ?
N2A O4A 1.198(10) . ?
O3B N2B 1.304(10) . ?
O4B N2B 1.296(10) . ?

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
O3B Pd1 N3 157.7(6) . . ?
N1 Pd1 N3 95.6(2) . . ?
N2A Pd1 N3 175.7(2) . . ?
N2 Pd1 N3 175.7(2) . . ?
O1A Pd1 N3 95.9(13) . . ?
O3B Pd1 N4 92.7(7) . . ?
N1 Pd1 N4 173.8(2) . . ?
N2A Pd1 N4 97.3(2) . . ?
N2 Pd1 N4 97.3(2) . . ?
O1A Pd1 N4 165.7(9) . . ?
N3 Pd1 N4 80.23(16) . . ?
C11 O6 C12 115.4(4) . . ?
C13 O8 C14 116.8(4) . . ?
C1 N3 C5 119.2(5) . . ?
C1 N3 Pd1 126.3(4) . . ?
C5 N3 Pd1 114.5(3) . . ?
C10 N4 C6 119.8(4) . . ?
C10 N4 Pd1 125.4(4) . . ?
C6 N4 Pd1 114.7(3) . . ?
N3 C1 C2 122.0(5) . . ?
N3 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 118.2(5) . . ?
C4 C3 C11 123.5(5) . . ?
C2 C3 C11 118.2(5) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N3 C5 C4 120.9(5) . . ?
N3 C5 C6 115.3(4) . . ?
C4 C5 C6 123.8(5) . . ?
N4 C6 C7 120.4(5) . . ?
N4 C6 C5 115.1(4) . . ?
C7 C6 C5 124.5(5) . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.0(5) . . ?
C7 C8 C13 119.4(5) . . ?
C9 C8 C13 121.6(5) . . ?
C8 C9 C10 118.9(5) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N4 C10 C9 122.0(5) . . ?
N4 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O5 C11 O6 124.1(5) . . ?
O5 C11 C3 123.8(5) . . ?
O6 C11 C3 112.1(5) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.0(5) . . ?
O7 C13 C8 124.6(5) . . ?
O8 C13 C8 110.4(5) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 119.0(8) . . ?
O1 N1 Pd1 120.6(6) . . ?
O2 N1 Pd1 120.4(7) . . ?
N1A O1A Pd1 117.7(19) . . ?
O1A N1A O2A 111(4) . . ?
O4 N2 O3 118.8(8) . . ?
O4 N2 Pd1 123.0(6) . . ?
O3 N2 Pd1 118.2(6) . . ?
O3A N2A O4A 119(2) . . ?
O3A N2A Pd1 122.7(11) . . ?
O4A N2A Pd1 118.2(16) . . ?
N2B O3B Pd1 114.2(14) . . ?
O4B N2B O3B 119(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N3 C1 C2 -0.5(8) . . . . ?
Pd1 N3 C1 C2 179.4(4) . . . . ?
N3 C1 C2 C3 0.8(9) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C1 C2 C3 C11 179.3(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C11 C3 C4 C5 -179.7(5) . . . . ?
C1 N3 C5 C4 0.1(8) . . . . ?
Pd1 N3 C5 C4 -179.9(4) . . . . ?
C1 N3 C5 C6 -178.1(4) . . . . ?
Pd1 N3 C5 C6 1.9(6) . . . . ?
C3 C4 C5 N3 0.1(8) . . . . ?
C3 C4 C5 C6 178.2(5) . . . . ?
C10 N4 C6 C7 -0.8(8) . . . . ?
Pd1 N4 C6 C7 176.0(4) . . . . ?
C10 N4 C6 C5 179.7(5) . . . . ?
Pd1 N4 C6 C5 -3.5(6) . . . . ?
N3 C5 C6 N4 1.1(7) . . . . ?
C4 C5 C6 N4 -177.1(5) . . . . ?
N3 C5 C6 C7 -178.4(5) . . . . ?
C4 C5 C6 C7 3.4(8) . . . . ?
N4 C6 C7 C8 0.5(8) . . . . ?
C5 C6 C7 C8 179.9(5) . . . . ?
C6 C7 C8 C9 0.3(8) . . . . ?
C6 C7 C8 C13 179.6(5) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C13 C8 C9 C10 180.0(5) . . . . ?
C6 N4 C10 C9 0.3(8) . . . . ?
Pd1 N4 C10 C9 -176.1(4) . . . . ?
C8 C9 C10 N4 0.4(9) . . . . ?
C12 O6 C11 O5 -5.3(8) . . . . ?
C12 O6 C11 C3 174.4(4) . . . . ?
C4 C3 C11 O5 -176.2(6) . . . . ?
C2 C3 C11 O5 4.0(9) . . . . ?
C4 C3 C11 O6 4.1(8) . . . . ?
C2 C3 C11 O6 -175.8(5) . . . . ?
C14 O8 C13 O7 1.8(8) . . . . ?
C14 O8 C13 C8 -176.8(5) . . . . ?
C7 C8 C13 O7 -15.4(9) . . . . ?
C9 C8 C13 O7 164.0(5) . . . . ?
C7 C8 C13 O8 163.3(5) . . . . ?
C9 C8 C13 O8 -17.4(7) . . . . ?
Pd1 O1A N1A O2A 0(2) . . . . ?
Pd1 O3B N2B O4B -0.9(19) . . . . ?

_refine_diff_density_max         0.879
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.112


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_PSS-470nm_220K
_database_code_depnum_ccdc_archive 'CCDC 2151979'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_PSS-470nm_220K 
;
PROBLEM: Short Inter D...A Contact O4B ..N4 . 2.83 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5886(5)
_cell_length_b                   7.8448(3)
_cell_length_c                   24.9572(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.919(4)
_cell_angle_gamma                90
_cell_volume                     1677.58(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    1992
_cell_measurement_theta_min      3.6620
_cell_measurement_theta_max      24.8960

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.160
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.76578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7389
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.521
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3420
_reflns_number_gt                2264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+2.4608P] 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         3420
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.995
_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
Pd1 Pd 0.31009(5) 0.54749(5) 0.50547(2) 0.03884(15) Uani 1 1 d D . . . .
O5 O 0.6391(5) 0.9748(5) 0.73219(16) 0.0608(12) Uani 1 1 d . . . . .
O6 O 0.5799(4) 0.7212(4) 0.76613(14) 0.0423(10) Uani 1 1 d . . . . .
O7 O 0.2307(4) -0.0009(4) 0.72262(14) 0.0402(10) Uani 1 1 d . . . . .
O8 O 0.0617(5) -0.1144(4) 0.66016(14) 0.0478(11) Uani 1 1 d . . . . .
N3 N 0.3955(5) 0.6550(5) 0.57472(16) 0.0323(10) Uani 1 1 d . . . . .
N4 N 0.2653(5) 0.3573(5) 0.55677(16) 0.0318(10) Uani 1 1 d . . . . .
C1 C 0.4677(6) 0.8054(6) 0.5800(2) 0.0399(14) Uani 1 1 d . . . . .
H1 H 0.477020 0.872428 0.549178 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5291(6) 0.8669(6) 0.6288(2) 0.0388(14) Uani 1 1 d . . . . .
H2 H 0.579534 0.973283 0.631184 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5146(6) 0.7678(6) 0.6743(2) 0.0325(12) Uani 1 1 d . . . . .
C4 C 0.4426(6) 0.6107(6) 0.6695(2) 0.0304(12) Uani 1 1 d . . . . .
H4 H 0.433744 0.541481 0.699869 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3834(5) 0.5564(6) 0.61922(18) 0.0277(11) Uani 1 1 d . . . . .
C6 C 0.3052(6) 0.3911(6) 0.60920(19) 0.0271(11) Uani 1 1 d . . . . .
C7 C 0.2763(6) 0.2752(6) 0.6490(2) 0.0312(12) Uani 1 1 d . . . . .
H7 H 0.306533 0.298750 0.685148 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2017(6) 0.1230(6) 0.63460(19) 0.0299(12) Uani 1 1 d . . . . .
C9 C 0.1601(6) 0.0921(6) 0.5811(2) 0.0381(14) Uani 1 1 d . . . . .
H9 H 0.108945 -0.009769 0.570689 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1937(6) 0.2106(6) 0.5435(2) 0.0385(14) Uani 1 1 d . . . . .
H10 H 0.165690 0.188153 0.507070 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5845(6) 0.8352(7) 0.7270(2) 0.0368(13) Uani 1 1 d . . . . .
C12 C 0.6554(7) 0.7703(7) 0.8176(2) 0.0548(17) Uani 1 1 d . . . . .
H12A H 0.763039 0.801028 0.813061 0.082 Uiso 1 1 calc R U . . .
H12B H 0.652324 0.675548 0.842515 0.082 Uiso 1 1 calc R U . . .
H12C H 0.601154 0.867184 0.831765 0.082 Uiso 1 1 calc R U . . .
C13 C 0.1688(6) -0.0027(6) 0.6780(2) 0.0328(12) Uani 1 1 d . . . . .
C14 C 0.0136(8) -0.2402(7) 0.6989(2) 0.0553(18) Uani 1 1 d . . . . .
H14A H -0.056791 -0.321755 0.680837 0.083 Uiso 1 1 calc R U . . .
H14B H -0.039313 -0.182995 0.726964 0.083 Uiso 1 1 calc R U . . .
H14C H 0.104772 -0.299228 0.714659 0.083 Uiso 1 1 calc R U . . .
N1 N 0.321(2) 0.7554(18) 0.4588(7) 0.058(2) Uani 0.256(7) 1 d D . P A 1
O1 O 0.395(2) 0.740(2) 0.4201(7) 0.0573(17) Uani 0.256(7) 1 d D . P A 1
O2 O 0.253(3) 0.883(3) 0.4698(13) 0.060(2) Uani 0.256(7) 1 d D . P A 1
O1A O 0.3807(7) 0.7352(8) 0.4566(2) 0.0573(17) Uani 0.744(7) 1 d D . P A 2
N1A N 0.2985(10) 0.8700(10) 0.4500(3) 0.058(2) Uani 0.744(7) 1 d D . P A 2
O2A O 0.1760(8) 0.8657(8) 0.4756(3) 0.060(2) Uani 0.744(7) 1 d D . P A 2
N2 N 0.1831(15) 0.4553(18) 0.4413(4) 0.054(2) Uani 0.224(7) 1 d D . P A 3
O3 O 0.253(2) 0.442(3) 0.4009(6) 0.057(2) Uani 0.224(7) 1 d D . P A 3
O4 O 0.0480(19) 0.422(4) 0.4390(16) 0.082(3) Uani 0.224(7) 1 d D . P A 3
N2A N 0.1831(15) 0.4553(18) 0.4413(4) 0.054(2) Uani 0.114(8) 1 d D . P A 4
O3A O 0.208(5) 0.314(3) 0.4257(15) 0.057(2) Uani 0.114(8) 1 d D . P A 4
O4A O 0.076(5) 0.520(10) 0.416(2) 0.082(3) Uani 0.114(8) 1 d D . P A 4
O3B O 0.2648(8) 0.4022(9) 0.4400(2) 0.057(2) Uani 0.663(7) 1 d D . P A 5
O4B O 0.0396(11) 0.5144(16) 0.4330(5) 0.082(3) Uani 0.663(7) 1 d D . P A 5
N2B N 0.1296(9) 0.4108(11) 0.4140(3) 0.054(2) Uani 0.663(7) 1 d D . P A 5


_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
Pd1 O3B 2.008(5) . ?
Pd1 N2A 2.009(7) . ?
Pd1 N2 2.009(7) . ?
Pd1 N1 2.010(10) . ?
Pd1 N3 2.015(4) . ?
Pd1 N4 2.020(4) . ?
Pd1 O1A 2.031(5) . ?
O5 C11 1.195(6) . ?
O6 C11 1.327(6) . ?
O6 C12 1.452(6) . ?
O7 C13 1.200(5) . ?
O8 C13 1.325(6) . ?
O8 C14 1.461(6) . ?
N3 C1 1.336(6) . ?
N3 C5 1.363(6) . ?
N4 C10 1.336(6) . ?
N4 C6 1.356(6) . ?
C1 C2 1.381(7) . ?
C1 H1 0.9400 . ?
C2 C3 1.388(7) . ?
C2 H2 0.9400 . ?
C3 C4 1.380(6) . ?
C3 C11 1.504(7) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.473(6) . ?
C6 C7 1.382(6) . ?
C7 C8 1.390(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.379(6) . ?
C8 C13 1.507(7) . ?
C9 C10 1.368(7) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
N1 O2 1.196(10) . ?
N1 O1 1.196(10) . ?
O1A N1A 1.276(7) . ?
N1A O2A 1.267(7) . ?
N2 O4 1.188(10) . ?
N2 O3 1.213(10) . ?
N2A O4A 1.194(10) . ?
N2A O3A 1.198(10) . ?
O3B N2B 1.292(7) . ?
O4B N2B 1.238(8) . ?

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
O3B Pd1 N3 166.9(2) . . ?
N2A Pd1 N3 168.4(4) . . ?
N2 Pd1 N3 168.4(4) . . ?
N1 Pd1 N3 97.4(6) . . ?
O3B Pd1 N4 93.5(3) . . ?
N2A Pd1 N4 97.0(5) . . ?
N2 Pd1 N4 97.0(5) . . ?
N1 Pd1 N4 170.0(6) . . ?
N3 Pd1 N4 80.76(16) . . ?
N3 Pd1 O1A 96.1(2) . . ?
N4 Pd1 O1A 173.6(2) . . ?
C11 O6 C12 116.0(4) . . ?
C13 O8 C14 116.4(4) . . ?
C1 N3 C5 118.8(4) . . ?
C1 N3 Pd1 126.4(4) . . ?
C5 N3 Pd1 114.7(3) . . ?
C10 N4 C6 119.4(4) . . ?
C10 N4 Pd1 125.7(3) . . ?
C6 N4 Pd1 114.8(3) . . ?
N3 C1 C2 122.9(5) . . ?
N3 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 C11 122.6(5) . . ?
C2 C3 C11 117.7(5) . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N3 C5 C4 121.2(4) . . ?
N3 C5 C6 114.8(4) . . ?
C4 C5 C6 123.9(4) . . ?
N4 C6 C7 121.2(4) . . ?
N4 C6 C5 114.7(4) . . ?
C7 C6 C5 124.0(4) . . ?
C6 C7 C8 118.8(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 C13 122.1(4) . . ?
C7 C8 C13 118.8(4) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N4 C10 C9 122.0(5) . . ?
N4 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O5 C11 O6 124.7(5) . . ?
O5 C11 C3 123.2(5) . . ?
O6 C11 C3 112.1(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 125.0(5) . . ?
O7 C13 C8 124.5(5) . . ?
O8 C13 C8 110.5(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 N1 O1 124.1(19) . . ?
O2 N1 Pd1 120.1(19) . . ?
O1 N1 Pd1 115.8(13) . . ?
N1A O1A Pd1 119.5(5) . . ?
O2A N1A O1A 112.6(7) . . ?
O4 N2 O3 118(2) . . ?
O4 N2 Pd1 126(2) . . ?
O3 N2 Pd1 114.9(12) . . ?
O4A N2A O3A 112(5) . . ?
O4A N2A Pd1 129(4) . . ?
O3A N2A Pd1 120(2) . . ?
N2B O3B Pd1 119.8(6) . . ?
O4B N2B O3B 113.9(9) . . ?

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
C5 N3 C1 C2 -0.8(8) . . . . ?
Pd1 N3 C1 C2 -177.0(4) . . . . ?
N3 C1 C2 C3 -0.2(8) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
C1 C2 C3 C11 179.0(5) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C11 C3 C4 C5 -178.9(5) . . . . ?
C1 N3 C5 C4 0.8(7) . . . . ?
Pd1 N3 C5 C4 177.5(4) . . . . ?
C1 N3 C5 C6 -178.6(4) . . . . ?
Pd1 N3 C5 C6 -2.0(5) . . . . ?
C3 C4 C5 N3 0.2(7) . . . . ?
C3 C4 C5 C6 179.6(5) . . . . ?
C10 N4 C6 C7 1.4(7) . . . . ?
Pd1 N4 C6 C7 177.7(4) . . . . ?
C10 N4 C6 C5 -180.0(4) . . . . ?
Pd1 N4 C6 C5 -3.7(5) . . . . ?
N3 C5 C6 N4 3.8(6) . . . . ?
C4 C5 C6 N4 -175.7(4) . . . . ?
N3 C5 C6 C7 -177.7(5) . . . . ?
C4 C5 C6 C7 2.9(8) . . . . ?
N4 C6 C7 C8 -1.4(7) . . . . ?
C5 C6 C7 C8 -179.9(4) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C6 C7 C8 C13 -179.4(5) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C13 C8 C9 C10 -179.6(5) . . . . ?
C6 N4 C10 C9 -0.4(8) . . . . ?
Pd1 N4 C10 C9 -176.3(4) . . . . ?
C8 C9 C10 N4 -0.5(8) . . . . ?
C12 O6 C11 O5 -3.6(8) . . . . ?
C12 O6 C11 C3 175.5(4) . . . . ?
C4 C3 C11 O5 -175.6(5) . . . . ?
C2 C3 C11 O5 6.7(8) . . . . ?
C4 C3 C11 O6 5.4(7) . . . . ?
C2 C3 C11 O6 -172.4(5) . . . . ?
C14 O8 C13 O7 2.1(8) . . . . ?
C14 O8 C13 C8 -177.5(5) . . . . ?
C9 C8 C13 O7 162.9(5) . . . . ?
C7 C8 C13 O7 -17.2(8) . . . . ?
C9 C8 C13 O8 -17.4(7) . . . . ?
C7 C8 C13 O8 162.5(4) . . . . ?
Pd1 O1A N1A O2A -1.4(10) . . . . ?
Pd1 O3B N2B O4B 0.9(12) . . . . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.113


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_Poly2_PSS-470nm_200K
_database_code_depnum_ccdc_archive 'CCDC 2151978'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_Poly2_PSS-470nm_200K 
;
PROBLEM: Short Inter D...A Contact O4B ..N4 . 2.83 Ang.
RESPONSE: This contact involves the partially excited ONO moiety in one of the 
isomerising nitrite groups. This close contact is in part due to the fact
that the molecules are very flat and so are able to stack closely with one
another in a head-to-tail fashion. 
The close approach between O4B and N4 is surprising, but it is also a likely 
consequence of the limited space in the reaction cavity to allow the photo-
isomerisation reaction to take place.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   8.5727(5)
_cell_length_b                   7.8506(4)
_cell_length_c                   24.9331(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.899(5)
_cell_angle_gamma                90
_cell_volume                     1674.13(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1881
_cell_measurement_theta_min      3.6630
_cell_measurement_theta_max      25.3810

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.163
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.91483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            7335
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.523
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3417
_reflns_number_gt                2310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+1.4296P] 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         3417
_refine_ls_number_parameters     274
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.004
_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
Pd1 Pd 0.31173(5) 0.54669(5) 0.50524(2) 0.03663(14) Uani 1 1 d D . . . .
O5 O 0.6388(5) 0.9775(5) 0.73214(16) 0.0596(12) Uani 1 1 d . . . . .
O6 O 0.5797(4) 0.7232(4) 0.76581(15) 0.0414(10) Uani 1 1 d . . . . .
O7 O 0.2306(4) 0.0005(4) 0.72265(13) 0.0366(9) Uani 1 1 d . . . . .
O8 O 0.0606(5) -0.1122(4) 0.66053(14) 0.0457(10) Uani 1 1 d . . . . .
N3 N 0.3958(5) 0.6546(5) 0.57456(16) 0.0304(10) Uani 1 1 d . . . . .
N4 N 0.2652(5) 0.3581(5) 0.55701(16) 0.0301(10) Uani 1 1 d . . . . .
C1 C 0.4670(6) 0.8061(6) 0.5795(2) 0.0386(14) Uani 1 1 d . . . . .
H1 H 0.475995 0.873767 0.548268 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5280(6) 0.8676(6) 0.6285(2) 0.0373(13) Uani 1 1 d . . . . .
H2 H 0.578396 0.975434 0.630832 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5147(6) 0.7700(6) 0.6742(2) 0.0318(12) Uani 1 1 d . . . . .
C4 C 0.4425(6) 0.6129(6) 0.6691(2) 0.0288(11) Uani 1 1 d . . . . .
H4 H 0.433837 0.543019 0.699900 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3828(5) 0.5576(6) 0.61903(19) 0.0277(11) Uani 1 1 d . . . . .
C6 C 0.3058(6) 0.3917(6) 0.60940(19) 0.0272(11) Uani 1 1 d . . . . .
C7 C 0.2759(6) 0.2762(6) 0.6489(2) 0.0288(12) Uani 1 1 d . . . . .
H7 H 0.305914 0.300419 0.685516 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2016(6) 0.1245(6) 0.63489(19) 0.0270(11) Uani 1 1 d . . . . .
C9 C 0.1601(6) 0.0927(6) 0.5815(2) 0.0364(13) Uani 1 1 d . . . . .
H9 H 0.108052 -0.010114 0.571132 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1948(6) 0.2112(6) 0.5433(2) 0.0364(13) Uani 1 1 d . . . . .
H10 H 0.167995 0.187801 0.506387 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5845(6) 0.8381(7) 0.7267(2) 0.0357(13) Uani 1 1 d . . . . .
C12 C 0.6551(7) 0.7746(7) 0.8174(2) 0.0508(16) Uani 1 1 d . . . . .
H12A H 0.761990 0.812663 0.812372 0.076 Uiso 1 1 calc R U . . .
H12B H 0.658062 0.677725 0.842247 0.076 Uiso 1 1 calc R U . . .
H12C H 0.595941 0.868140 0.832368 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1673(6) -0.0011(6) 0.6780(2) 0.0346(13) Uani 1 1 d . . . . .
C14 C 0.0116(7) -0.2373(7) 0.6995(2) 0.0512(17) Uani 1 1 d . . . . .
H14A H -0.060224 -0.319307 0.681397 0.077 Uiso 1 1 calc R U . . .
H14B H -0.041410 -0.178829 0.727898 0.077 Uiso 1 1 calc R U . . .
H14C H 0.103591 -0.297471 0.715472 0.077 Uiso 1 1 calc R U . . .
N1 N 0.321(3) 0.755(2) 0.4590(8) 0.057(2) Uani 0.186(7) 1 d D . P A 1
O1 O 0.396(2) 0.744(3) 0.4201(9) 0.0519(15) Uani 0.186(7) 1 d D . P A 1
O2 O 0.254(5) 0.884(4) 0.4679(17) 0.0530(18) Uani 0.186(7) 1 d D . P A 1
O1A O 0.3799(6) 0.7349(7) 0.4561(2) 0.0519(15) Uani 0.814(7) 1 d D . P A 2
N1A N 0.2942(9) 0.8681(9) 0.4493(3) 0.057(2) Uani 0.814(7) 1 d D . P A 2
O2A O 0.1761(7) 0.8649(6) 0.4766(2) 0.0530(18) Uani 0.814(7) 1 d D . P A 2
N2 N 0.1826(16) 0.4559(19) 0.4415(4) 0.0472(19) Uani 0.193(7) 1 d D . P A 3
O3 O 0.253(2) 0.443(3) 0.4015(7) 0.0543(19) Uani 0.193(7) 1 d D . P A 3
O4 O 0.047(2) 0.419(4) 0.4369(18) 0.078(3) Uani 0.193(7) 1 d D . P A 3
N2A N 0.1826(16) 0.4559(19) 0.4415(4) 0.0472(19) Uani 0.098(8) 1 d D . P A 4
O3A O 0.210(6) 0.317(3) 0.4245(17) 0.0543(19) Uani 0.098(8) 1 d D . P A 4
O4A O 0.073(5) 0.511(11) 0.415(2) 0.078(3) Uani 0.098(8) 1 d D . P A 4
O3B O 0.2642(7) 0.4016(9) 0.4398(2) 0.0543(19) Uani 0.710(7) 1 d D . P A 5
O4B O 0.0404(10) 0.5136(14) 0.4336(4) 0.078(3) Uani 0.710(7) 1 d D . P A 5
N2B N 0.1289(8) 0.4107(9) 0.4137(3) 0.0472(19) Uani 0.710(7) 1 d D . P A 5


_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
Pd1 N2A 2.004(7) . ?
Pd1 N2 2.004(7) . ?
Pd1 N1 2.005(10) . ?
Pd1 O3B 2.010(5) . ?
Pd1 N3 2.014(4) . ?
Pd1 N4 2.021(4) . ?
Pd1 O1A 2.031(4) . ?
O5 C11 1.193(6) . ?
O6 C11 1.331(6) . ?
O6 C12 1.457(5) . ?
O7 C13 1.206(6) . ?
O8 C13 1.317(6) . ?
O8 C14 1.464(6) . ?
N3 C1 1.339(6) . ?
N3 C5 1.356(6) . ?
N4 C10 1.336(6) . ?
N4 C6 1.355(6) . ?
C1 C2 1.384(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(6) . ?
C3 C11 1.501(7) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.472(6) . ?
C6 C7 1.376(6) . ?
C7 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(6) . ?
C8 C13 1.501(7) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 O1 1.198(10) . ?
N1 O2 1.201(10) . ?
O1A N1A 1.283(7) . ?
N1A O2A 1.259(7) . ?
N2 O4 1.194(10) . ?
N2 O3 1.203(10) . ?
N2A O4A 1.195(10) . ?
N2A O3A 1.200(10) . ?
O3B N2B 1.292(7) . ?
O4B N2B 1.235(8) . ?

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
N2A Pd1 N3 167.4(5) . . ?
N2 Pd1 N3 167.4(5) . . ?
N1 Pd1 N3 97.2(7) . . ?
O3B Pd1 N3 167.6(2) . . ?
N2A Pd1 N4 97.1(5) . . ?
N2 Pd1 N4 97.1(5) . . ?
N1 Pd1 N4 169.0(7) . . ?
O3B Pd1 N4 93.8(2) . . ?
N3 Pd1 N4 80.50(16) . . ?
N3 Pd1 O1A 96.4(2) . . ?
N4 Pd1 O1A 174.6(2) . . ?
C11 O6 C12 115.1(4) . . ?
C13 O8 C14 116.7(4) . . ?
C1 N3 C5 119.1(4) . . ?
C1 N3 Pd1 126.0(4) . . ?
C5 N3 Pd1 114.9(3) . . ?
C10 N4 C6 119.8(4) . . ?
C10 N4 Pd1 125.0(3) . . ?
C6 N4 Pd1 115.1(3) . . ?
N3 C1 C2 122.3(5) . . ?
N3 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 C11 123.2(5) . . ?
C2 C3 C11 118.0(5) . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N3 C5 C4 121.0(4) . . ?
N3 C5 C6 115.1(4) . . ?
C4 C5 C6 123.9(4) . . ?
N4 C6 C7 120.9(4) . . ?
N4 C6 C5 114.4(4) . . ?
C7 C6 C5 124.7(4) . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 C13 121.5(4) . . ?
C7 C8 C13 119.5(4) . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N4 C10 C9 121.3(5) . . ?
N4 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
O5 C11 O6 124.7(5) . . ?
O5 C11 C3 123.7(5) . . ?
O6 C11 C3 111.5(4) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 O8 124.8(5) . . ?
O7 C13 C8 123.8(5) . . ?
O8 C13 C8 111.4(4) . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 N1 O2 120(2) . . ?
O1 N1 Pd1 117.1(16) . . ?
O2 N1 Pd1 123(2) . . ?
N1A O1A Pd1 119.1(4) . . ?
O2A N1A O1A 112.8(6) . . ?
O4 N2 O3 116(2) . . ?
O4 N2 Pd1 130(2) . . ?
O3 N2 Pd1 114.0(13) . . ?
O4A N2A O3A 107(5) . . ?
O4A N2A Pd1 133(5) . . ?
O3A N2A Pd1 120(2) . . ?
N2B O3B Pd1 120.2(5) . . ?
O4B N2B O3B 112.9(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
C5 N3 C1 C2 0.0(7) . . . . ?
Pd1 N3 C1 C2 -176.9(4) . . . . ?
N3 C1 C2 C3 -0.3(8) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C1 C2 C3 C11 178.9(5) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C11 C3 C4 C5 -179.0(4) . . . . ?
C1 N3 C5 C4 -0.3(7) . . . . ?
Pd1 N3 C5 C4 176.9(3) . . . . ?
C1 N3 C5 C6 -178.7(4) . . . . ?
Pd1 N3 C5 C6 -1.5(5) . . . . ?
C3 C4 C5 N3 0.9(7) . . . . ?
C3 C4 C5 C6 179.2(5) . . . . ?
C10 N4 C6 C7 0.1(7) . . . . ?
Pd1 N4 C6 C7 177.9(4) . . . . ?
C10 N4 C6 C5 179.9(4) . . . . ?
Pd1 N4 C6 C5 -2.4(5) . . . . ?
N3 C5 C6 N4 2.6(6) . . . . ?
C4 C5 C6 N4 -175.8(4) . . . . ?
N3 C5 C6 C7 -177.7(5) . . . . ?
C4 C5 C6 C7 3.9(8) . . . . ?
N4 C6 C7 C8 -0.7(7) . . . . ?
C5 C6 C7 C8 179.6(4) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C6 C7 C8 C13 -179.4(5) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C13 C8 C9 C10 -179.6(5) . . . . ?
C6 N4 C10 C9 0.9(8) . . . . ?
Pd1 N4 C10 C9 -176.6(4) . . . . ?
C8 C9 C10 N4 -1.3(8) . . . . ?
C12 O6 C11 O5 -3.3(8) . . . . ?
C12 O6 C11 C3 175.9(4) . . . . ?
C4 C3 C11 O5 -175.4(5) . . . . ?
C2 C3 C11 O5 6.7(8) . . . . ?
C4 C3 C11 O6 5.4(7) . . . . ?
C2 C3 C11 O6 -172.5(5) . . . . ?
C14 O8 C13 O7 2.8(8) . . . . ?
C14 O8 C13 C8 -177.3(5) . . . . ?
C9 C8 C13 O7 162.3(5) . . . . ?
C7 C8 C13 O7 -18.0(8) . . . . ?
C9 C8 C13 O8 -17.5(7) . . . . ?
C7 C8 C13 O8 162.2(4) . . . . ?
Pd1 O1A N1A O2A 1.9(9) . . . . ?
Pd1 O3B N2B O4B -0.1(11) . . . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.114


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/water'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
