# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_pdl2
_database_code_depnum_ccdc_archive 'CCDC 2058784'
loop_
_audit_author_name
_audit_author_address
'Sizwe Zamisa'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2021-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H9 Cl N4 O Pd'
_chemical_formula_sum            'C14 H9 Cl N4 O Pd'
_chemical_formula_weight         391.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   8.8485(6)
_cell_length_b                   10.7306(8)
_cell_length_c                   15.2015(11)
_cell_angle_alpha                88.126(3)
_cell_angle_beta                 74.988(3)
_cell_angle_gamma                69.294(3)
_cell_volume                     1301.30(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22546
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         1.390
_diffrn_ambient_temperature      100.05
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5451
_reflns_number_total             6150
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'COSMOS (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+0.7112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C3(H3), C9(H9), C1(H1), C2(H2), C13(H13), C12(H12), C7(H7), C8(H8),
 C22(H22), C17(H17), C26(H26), C16(H16), C25(H25), C27(H27), C21(H21), C23(H23),
  C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.93298(2) 0.15328(2) 0.62350(2) 0.01248(5) Uani 1 1 d . . . . .
Cl1 Cl 1.15063(7) 0.17895(6) 0.51017(4) 0.01925(12) Uani 1 1 d . . . . .
O1 O 0.6547(2) -0.03182(16) 0.79286(11) 0.0211(4) Uani 1 1 d . . . . .
N3 N 0.7875(2) 0.34756(19) 0.64988(13) 0.0160(4) Uani 1 1 d . . . . .
N4 N 1.1133(3) -0.3197(2) 0.64347(15) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.7505(2) 0.12904(18) 0.71911(12) 0.0114(4) Uani 1 1 d . . . . .
N1 N 1.0266(2) -0.04719(19) 0.62368(13) 0.0140(4) Uani 1 1 d . . . . .
C11 C 0.5557(3) 0.6034(3) 0.7073(2) 0.0269(6) Uani 1 1 d . . . . .
H11 H 0.477707 0.691260 0.726216 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9657(3) -0.2326(2) 0.69189(16) 0.0191(5) Uani 1 1 d . . . . .
H3 H 0.889865 -0.265337 0.733223 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3822(3) 0.5026(3) 0.82288(18) 0.0237(6) Uani 1 1 d . . . . .
H9 H 0.299256 0.587661 0.844745 0.028 Uiso 1 1 calc R U . . .
C1 C 1.1725(3) -0.1319(2) 0.57494(16) 0.0179(5) Uani 1 1 d . . . . .
H1 H 1.248329 -0.100303 0.532570 0.021 Uiso 1 1 calc R U . . .
C2 C 1.2129(3) -0.2688(2) 0.58703(18) 0.0232(6) Uani 1 1 d . . . . .
H2 H 1.318458 -0.328328 0.552412 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8124(3) 0.4539(2) 0.61065(18) 0.0220(5) Uani 1 1 d . . . . .
H13 H 0.911079 0.441561 0.562907 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6970(4) 0.5838(3) 0.63786(19) 0.0279(6) Uani 1 1 d . . . . .
H12 H 0.717099 0.657842 0.608116 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9213(3) -0.0962(2) 0.68307(15) 0.0145(5) Uani 1 1 d . . . . .
C14 C 0.6449(3) 0.3641(2) 0.71963(16) 0.0167(5) Uani 1 1 d . . . . .
C10 C 0.5256(3) 0.4927(2) 0.75090(17) 0.0209(5) Uani 1 1 d . . . . .
C6 C 0.6210(3) 0.2479(2) 0.75888(16) 0.0152(5) Uani 1 1 d . . . . .
C7 C 0.4813(3) 0.2610(2) 0.82941(16) 0.0180(5) Uani 1 1 d . . . . .
H7 H 0.465030 0.183997 0.856374 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3629(3) 0.3888(3) 0.86132(18) 0.0233(6) Uani 1 1 d . . . . .
H8 H 0.267411 0.397182 0.910399 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7583(3) 0.0033(2) 0.73861(15) 0.0150(5) Uani 1 1 d . . . . .
Pd2 Pd 0.99192(2) 0.27059(2) 0.83009(2) 0.01183(5) Uani 1 1 d . . . . .
Cl2 Cl 0.87330(7) 0.50066(6) 0.85368(4) 0.02231(13) Uani 1 1 d . . . . .
O2 O 1.32874(19) -0.09297(15) 0.72401(11) 0.0194(4) Uani 1 1 d . . . . .
N6 N 1.0985(2) 0.07574(18) 0.81204(13) 0.0116(4) Uani 1 1 d . . . . .
N5 N 1.1916(2) 0.26168(18) 0.72618(13) 0.0134(4) Uani 1 1 d . . . . .
N7 N 0.8180(2) 0.22487(19) 0.92591(13) 0.0146(4) Uani 1 1 d . . . . .
N8 N 1.4812(2) 0.2096(2) 0.58475(14) 0.0204(4) Uani 1 1 d . . . . .
C28 C 0.8558(3) 0.0885(2) 0.92827(16) 0.0155(5) Uani 1 1 d . . . . .
C22 C 0.9419(3) -0.1867(2) 0.92596(17) 0.0215(5) Uani 1 1 d . . . . .
H22 H 0.971307 -0.280926 0.924515 0.026 Uiso 1 1 calc R U . . .
C17 C 1.4413(3) 0.1109(2) 0.62928(16) 0.0178(5) Uani 1 1 d . . . . .
H17 H 1.514643 0.021282 0.611895 0.021 Uiso 1 1 calc R U . . .
C18 C 1.2970(3) 0.1347(2) 0.69963(16) 0.0148(5) Uani 1 1 d . . . . .
C26 C 0.5663(3) 0.2571(3) 1.04367(17) 0.0241(6) Uani 1 1 d . . . . .
H26 H 0.466783 0.317873 1.082828 0.029 Uiso 1 1 calc R U . . .
C16 C 1.3738(3) 0.3327(3) 0.61099(17) 0.0203(5) Uani 1 1 d . . . . .
H16 H 1.396760 0.404903 0.579897 0.024 Uiso 1 1 calc R U . . .
C24 C 0.7493(3) 0.0333(3) 0.98786(16) 0.0191(5) Uani 1 1 d . . . . .
C25 C 0.6010(3) 0.1223(3) 1.04729(16) 0.0218(5) Uani 1 1 d . . . . .
H25 H 0.526551 0.089019 1.089201 0.026 Uiso 1 1 calc R U . . .
C20 C 1.0088(3) 0.0048(2) 0.86711(15) 0.0147(5) Uani 1 1 d . . . . .
C27 C 0.6777(3) 0.3049(2) 0.98210(16) 0.0189(5) Uani 1 1 d . . . . .
H27 H 0.651625 0.398681 0.980589 0.023 Uiso 1 1 calc R U . . .
C21 C 1.0494(3) -0.1314(2) 0.86709(16) 0.0170(5) Uani 1 1 d . . . . .
H21 H 1.150750 -0.188452 0.827077 0.020 Uiso 1 1 calc R U . . .
C23 C 0.7950(3) -0.1072(3) 0.98555(17) 0.0221(5) Uani 1 1 d . . . . .
H23 H 0.724591 -0.146486 1.025046 0.026 Uiso 1 1 calc R U . . .
C19 C 1.2452(3) 0.0250(2) 0.74674(16) 0.0151(5) Uani 1 1 d . . . . .
C15 C 1.2284(3) 0.3607(2) 0.68233(16) 0.0170(5) Uani 1 1 d . . . . .
H15 H 1.155712 0.450599 0.699558 0.020 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3191(6) . ?
Pd1 N3 2.0132(19) . ?
Pd1 N2 1.9608(19) . ?
Pd1 N1 2.0136(19) . ?
O1 C5 1.223(3) . ?
N3 C13 1.331(3) . ?
N3 C14 1.382(3) . ?
N4 C3 1.343(3) . ?
N4 C2 1.315(3) . ?
N2 C6 1.401(3) . ?
N2 C5 1.353(3) . ?
N1 C1 1.327(3) . ?
N1 C4 1.356(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(4) . ?
C11 C10 1.416(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(4) . ?
C9 C8 1.382(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(3) . ?
C2 H2 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.403(3) . ?
C12 H12 0.9500 . ?
C4 C5 1.507(3) . ?
C14 C10 1.413(3) . ?
C14 C6 1.424(3) . ?
C6 C7 1.378(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(3) . ?
C8 H8 0.9500 . ?
Pd2 Cl2 2.3143(6) . ?
Pd2 N6 1.9610(18) . ?
Pd2 N5 2.0175(19) . ?
Pd2 N7 2.014(2) . ?
O2 C19 1.226(3) . ?
N6 C20 1.397(3) . ?
N6 C19 1.354(3) . ?
N5 C18 1.354(3) . ?
N5 C15 1.329(3) . ?
N7 C28 1.382(3) . ?
N7 C27 1.324(3) . ?
N8 C17 1.341(3) . ?
N8 C16 1.326(3) . ?
C28 C24 1.406(3) . ?
C28 C20 1.430(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.408(4) . ?
C22 C23 1.376(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 C19 1.505(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.370(4) . ?
C26 C27 1.400(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.395(3) . ?
C24 C25 1.416(3) . ?
C24 C23 1.415(3) . ?
C25 H25 0.9500 . ?
C20 C21 1.376(3) . ?
C27 H27 0.9500 . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 Cl1 97.89(6) . . ?
N3 Pd1 N1 164.31(8) . . ?
N2 Pd1 Cl1 179.25(5) . . ?
N2 Pd1 N3 82.86(8) . . ?
N2 Pd1 N1 81.45(8) . . ?
N1 Pd1 Cl1 97.80(6) . . ?
C13 N3 Pd1 129.25(17) . . ?
C13 N3 C14 119.7(2) . . ?
C14 N3 Pd1 111.03(16) . . ?
C2 N4 C3 116.5(2) . . ?
C6 N2 Pd1 114.63(15) . . ?
C5 N2 Pd1 118.58(14) . . ?
C5 N2 C6 126.8(2) . . ?
C1 N1 Pd1 128.64(18) . . ?
C1 N1 C4 118.8(2) . . ?
C4 N1 Pd1 112.52(14) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 119.9(2) . . ?
C10 C11 H11 120.0 . . ?
N4 C3 H3 119.2 . . ?
N4 C3 C4 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
N1 C1 H1 120.6 . . ?
N1 C1 C2 118.9(2) . . ?
C2 C1 H1 120.6 . . ?
N4 C2 C1 123.9(2) . . ?
N4 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
N3 C13 H13 119.1 . . ?
N3 C13 C12 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N1 C4 C3 120.2(2) . . ?
N1 C4 C5 117.3(2) . . ?
C3 C4 C5 122.5(2) . . ?
N3 C14 C10 121.0(2) . . ?
N3 C14 C6 118.2(2) . . ?
C10 C14 C6 120.9(2) . . ?
C11 C10 C9 124.1(2) . . ?
C14 C10 C11 117.8(2) . . ?
C14 C10 C9 118.1(2) . . ?
N2 C6 C14 113.3(2) . . ?
C7 C6 N2 127.1(2) . . ?
C7 C6 C14 119.6(2) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
O1 C5 N2 128.1(2) . . ?
O1 C5 C4 121.8(2) . . ?
N2 C5 C4 110.0(2) . . ?
N6 Pd2 Cl2 178.01(5) . . ?
N6 Pd2 N5 81.88(8) . . ?
N6 Pd2 N7 82.45(8) . . ?
N5 Pd2 Cl2 97.56(6) . . ?
N7 Pd2 Cl2 98.16(6) . . ?
N7 Pd2 N5 164.22(8) . . ?
C20 N6 Pd2 114.97(14) . . ?
C19 N6 Pd2 117.63(16) . . ?
C19 N6 C20 127.36(19) . . ?
C18 N5 Pd2 112.36(15) . . ?
C15 N5 Pd2 129.03(15) . . ?
C15 N5 C18 118.6(2) . . ?
C28 N7 Pd2 111.82(15) . . ?
C27 N7 Pd2 129.57(18) . . ?
C27 N7 C28 118.6(2) . . ?
C16 N8 C17 116.4(2) . . ?
N7 C28 C24 121.9(2) . . ?
N7 C28 C20 117.1(2) . . ?
C24 C28 C20 121.0(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
N8 C17 H17 118.7 . . ?
N8 C17 C18 122.5(2) . . ?
C18 C17 H17 118.7 . . ?
N5 C18 C17 119.7(2) . . ?
N5 C18 C19 116.97(19) . . ?
C17 C18 C19 123.2(2) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
N8 C16 H16 118.6 . . ?
N8 C16 C15 122.8(2) . . ?
C15 C16 H16 118.6 . . ?
C28 C24 C25 117.7(2) . . ?
C28 C24 C23 118.7(2) . . ?
C23 C24 C25 123.5(2) . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N6 C20 C28 113.6(2) . . ?
C21 C20 N6 127.8(2) . . ?
C21 C20 C28 118.6(2) . . ?
N7 C27 C26 122.7(2) . . ?
N7 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
O2 C19 N6 127.4(2) . . ?
O2 C19 C18 121.4(2) . . ?
N6 C19 C18 111.08(19) . . ?
N5 C15 C16 120.0(2) . . ?
N5 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?

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
Pd1 N3 C13 C12 -179.85(18) . . . . ?
Pd1 N3 C14 C10 178.90(17) . . . . ?
Pd1 N3 C14 C6 -1.4(2) . . . . ?
Pd1 N2 C6 C14 1.9(2) . . . . ?
Pd1 N2 C6 C7 -177.40(18) . . . . ?
Pd1 N2 C5 O1 -176.91(18) . . . . ?
Pd1 N2 C5 C4 3.8(2) . . . . ?
Pd1 N1 C1 C2 179.27(16) . . . . ?
Pd1 N1 C4 C3 179.87(17) . . . . ?
Pd1 N1 C4 C5 -1.0(2) . . . . ?
N3 C13 C12 C11 0.9(4) . . . . ?
N3 C14 C10 C11 1.1(3) . . . . ?
N3 C14 C10 C9 -179.8(2) . . . . ?
N3 C14 C6 N2 -0.3(3) . . . . ?
N3 C14 C6 C7 179.11(19) . . . . ?
N4 C3 C4 N1 0.8(3) . . . . ?
N4 C3 C4 C5 -178.3(2) . . . . ?
N2 C6 C7 C8 179.9(2) . . . . ?
N1 C1 C2 N4 0.9(4) . . . . ?
N1 C4 C5 O1 178.9(2) . . . . ?
N1 C4 C5 N2 -1.7(3) . . . . ?
C3 N4 C2 C1 -0.5(4) . . . . ?
C3 C4 C5 O1 -1.9(3) . . . . ?
C3 C4 C5 N2 177.4(2) . . . . ?
C1 N1 C4 C3 -0.4(3) . . . . ?
C1 N1 C4 C5 178.76(19) . . . . ?
C2 N4 C3 C4 -0.3(3) . . . . ?
C13 N3 C14 C10 -0.8(3) . . . . ?
C13 N3 C14 C6 178.9(2) . . . . ?
C12 C11 C10 C9 -179.4(2) . . . . ?
C12 C11 C10 C14 -0.4(4) . . . . ?
C4 N1 C1 C2 -0.4(3) . . . . ?
C14 N3 C13 C12 -0.3(4) . . . . ?
C14 C6 C7 C8 0.6(3) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C10 C9 C8 C7 -1.4(4) . . . . ?
C10 C14 C6 N2 179.38(19) . . . . ?
C10 C14 C6 C7 -1.2(3) . . . . ?
C6 N2 C5 O1 1.3(4) . . . . ?
C6 N2 C5 C4 -177.98(19) . . . . ?
C6 C14 C10 C11 -178.6(2) . . . . ?
C6 C14 C10 C9 0.5(3) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C8 C9 C10 C11 179.8(2) . . . . ?
C8 C9 C10 C14 0.8(3) . . . . ?
C5 N2 C6 C14 -176.3(2) . . . . ?
C5 N2 C6 C7 4.3(4) . . . . ?
Pd2 N6 C20 C28 -1.1(2) . . . . ?
Pd2 N6 C20 C21 177.47(18) . . . . ?
Pd2 N6 C19 O2 -178.41(18) . . . . ?
Pd2 N6 C19 C18 -0.1(2) . . . . ?
Pd2 N5 C18 C17 -179.59(16) . . . . ?
Pd2 N5 C18 C19 3.1(2) . . . . ?
Pd2 N5 C15 C16 -179.44(16) . . . . ?
Pd2 N7 C28 C24 -177.91(17) . . . . ?
Pd2 N7 C28 C20 2.0(2) . . . . ?
Pd2 N7 C27 C26 178.02(17) . . . . ?
N6 C20 C21 C22 -178.3(2) . . . . ?
N5 C18 C19 O2 176.3(2) . . . . ?
N5 C18 C19 N6 -2.1(3) . . . . ?
N7 C28 C24 C25 -0.9(3) . . . . ?
N7 C28 C24 C23 179.1(2) . . . . ?
N7 C28 C20 N6 -0.6(3) . . . . ?
N7 C28 C20 C21 -179.37(19) . . . . ?
N8 C17 C18 N5 -0.7(3) . . . . ?
N8 C17 C18 C19 176.4(2) . . . . ?
N8 C16 C15 N5 -1.0(4) . . . . ?
C28 N7 C27 C26 -0.1(3) . . . . ?
C28 C24 C25 C26 0.9(3) . . . . ?
C28 C24 C23 C22 0.3(3) . . . . ?
C28 C20 C21 C22 0.2(3) . . . . ?
C17 N8 C16 C15 1.6(3) . . . . ?
C17 C18 C19 O2 -0.8(3) . . . . ?
C17 C18 C19 N6 -179.2(2) . . . . ?
C18 N5 C15 C16 -0.4(3) . . . . ?
C16 N8 C17 C18 -0.7(3) . . . . ?
C24 C28 C20 N6 179.28(19) . . . . ?
C24 C28 C20 C21 0.5(3) . . . . ?
C25 C26 C27 N7 0.1(4) . . . . ?
C25 C24 C23 C22 -179.7(2) . . . . ?
C20 N6 C19 O2 -1.0(4) . . . . ?
C20 N6 C19 C18 177.32(19) . . . . ?
C20 C28 C24 C25 179.2(2) . . . . ?
C20 C28 C24 C23 -0.8(3) . . . . ?
C27 N7 C28 C24 0.5(3) . . . . ?
C27 N7 C28 C20 -179.6(2) . . . . ?
C27 C26 C25 C24 -0.5(3) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C23 C22 C21 C20 -0.7(3) . . . . ?
C23 C24 C25 C26 -179.1(2) . . . . ?
C19 N6 C20 C28 -178.6(2) . . . . ?
C19 N6 C20 C21 0.0(4) . . . . ?
C15 N5 C18 C17 1.2(3) . . . . ?
C15 N5 C18 C19 -176.03(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_PdL3
_database_code_depnum_ccdc_archive 'CCDC 2058789'
loop_
_audit_author_name
_audit_author_address
'Sizwe Zamisa'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H10 Cl N3 O Pd'
_chemical_formula_sum            'C15 H10 Cl N3 O Pd'
_chemical_formula_weight         390.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   17.9471(14)
_cell_length_b                   4.5613(4)
_cell_length_c                   17.8033(14)
_cell_angle_alpha                90
_cell_angle_beta                 114.681(4)
_cell_angle_gamma                90
_cell_volume                     1324.28(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.969
_diffrn_reflns_theta_min         1.249
_diffrn_ambient_temperature      100.05
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3208
_reflns_number_total             3507
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'COSMOS (Bruker, 2008)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+1.2720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C3(H3), C10(H10), C12(H12), C1(H1), C8(H8), C13(H13), C2(H2),
 C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.69760(2) 0.13004(3) 0.05528(2) 0.00965(5) Uani 1 1 d . . . . .
Cl1 Cl 0.61794(3) 0.03273(11) 0.12646(3) 0.01729(10) Uani 1 1 d . . . . .
O1 O 0.77983(9) 0.1040(3) -0.12488(9) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.76528(9) 0.2138(3) -0.00605(9) 0.0097(3) Uani 1 1 d . . . . .
N1 N 0.64085(9) -0.1427(3) -0.04157(9) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.77386(9) 0.4240(3) 0.13517(9) 0.0114(3) Uani 1 1 d . . . . .
C15 C 0.83093(10) 0.5293(4) 0.10827(11) 0.0119(3) Uani 1 1 d . . . . .
C9 C 0.94295(12) 0.7262(5) 0.05007(13) 0.0187(4) Uani 1 1 d . . . . .
H9 H 0.981367 0.792964 0.029956 0.022 Uiso 1 1 calc R U . . .
C4 C 0.64569(12) -0.3028(5) -0.16737(12) 0.0167(4) Uani 1 1 d . . . . .
H4 H 0.670427 -0.294355 -0.205216 0.020 Uiso 1 1 calc R U . . .
C5 C 0.67496(11) -0.1326(4) -0.09696(11) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.57923(12) -0.4873(5) -0.18205(12) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.557972 -0.606315 -0.230223 0.022 Uiso 1 1 calc R U . . .
C11 C 0.89036(11) 0.7378(4) 0.15453(11) 0.0143(4) Uani 1 1 d . . . . .
C10 C 0.94713(12) 0.8345(5) 0.12337(13) 0.0189(4) Uani 1 1 d . . . . .
H10 H 0.988013 0.974177 0.153381 0.023 Uiso 1 1 calc R U . . .
C12 C 0.88884(12) 0.8377(4) 0.22940(12) 0.0182(4) Uani 1 1 d . . . . .
H12 H 0.927445 0.979949 0.262074 0.022 Uiso 1 1 calc R U . . .
C1 C 0.57693(11) -0.3202(4) -0.05559(12) 0.0148(4) Uani 1 1 d . . . . .
H1 H 0.553290 -0.326343 -0.016798 0.018 Uiso 1 1 calc R U . . .
C7 C 0.82718(11) 0.4186(4) 0.03194(11) 0.0120(3) Uani 1 1 d . . . . .
C6 C 0.74609(11) 0.0747(4) -0.07787(11) 0.0138(4) Uani 1 1 d . . . . .
C8 C 0.88322(11) 0.5182(5) 0.00332(12) 0.0162(4) Uani 1 1 d . . . . .
H8 H 0.881650 0.447255 -0.047489 0.019 Uiso 1 1 calc R U . . .
C13 C 0.83200(12) 0.7298(5) 0.25451(12) 0.0180(4) Uani 1 1 d . . . . .
H13 H 0.831043 0.796023 0.304695 0.022 Uiso 1 1 calc R U . . .
C2 C 0.54445(11) -0.4959(5) -0.12585(12) 0.0173(4) Uani 1 1 d . . . . .
H2 H 0.498954 -0.620072 -0.135101 0.021 Uiso 1 1 calc R U . . .
C14 C 0.77483(11) 0.5199(5) 0.20563(11) 0.0147(4) Uani 1 1 d . . . . .
H14 H 0.735791 0.444881 0.223830 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3152(5) . ?
Pd1 N2 1.9802(15) . ?
Pd1 N1 2.0229(16) . ?
Pd1 N3 2.0168(16) . ?
O1 C6 1.228(2) . ?
N2 C7 1.392(2) . ?
N2 C6 1.337(2) . ?
N1 C5 1.361(2) . ?
N1 C1 1.340(2) . ?
N3 C15 1.385(2) . ?
N3 C14 1.322(2) . ?
C15 C11 1.410(3) . ?
C15 C7 1.425(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(3) . ?
C9 C8 1.413(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C4 C3 1.393(3) . ?
C5 C6 1.509(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(3) . ?
C11 C10 1.418(3) . ?
C11 C12 1.420(3) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.365(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(3) . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.408(3) . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 Cl1 179.73(4) . . ?
N2 Pd1 N1 81.67(6) . . ?
N2 Pd1 N3 82.46(6) . . ?
N1 Pd1 Cl1 98.19(5) . . ?
N3 Pd1 Cl1 97.69(5) . . ?
N3 Pd1 N1 164.12(6) . . ?
C7 N2 Pd1 114.23(12) . . ?
C6 N2 Pd1 117.60(12) . . ?
C6 N2 C7 128.16(16) . . ?
C5 N1 Pd1 112.20(12) . . ?
C1 N1 Pd1 128.15(13) . . ?
C1 N1 C5 119.65(16) . . ?
C15 N3 Pd1 111.63(12) . . ?
C14 N3 Pd1 128.72(13) . . ?
C14 N3 C15 119.65(16) . . ?
N3 C15 C11 121.36(17) . . ?
N3 C15 C7 117.37(16) . . ?
C11 C15 C7 121.27(17) . . ?
C10 C9 H9 119.0 . . ?
C10 C9 C8 122.02(18) . . ?
C8 C9 H9 119.0 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.85(18) . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.57(17) . . ?
N1 C5 C6 116.89(16) . . ?
C4 C5 C6 121.54(17) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.41(19) . . ?
C2 C3 H3 120.3 . . ?
C15 C11 C10 118.23(18) . . ?
C15 C11 C12 117.30(17) . . ?
C10 C11 C12 124.47(18) . . ?
C9 C10 C11 119.92(19) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.11(18) . . ?
C13 C12 H12 119.9 . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.33(18) . . ?
C2 C1 H1 119.3 . . ?
N2 C7 C15 114.31(16) . . ?
C8 C7 N2 126.74(17) . . ?
C8 C7 C15 118.95(18) . . ?
O1 C6 N2 126.61(18) . . ?
O1 C6 C5 121.76(17) . . ?
N2 C6 C5 111.63(16) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.61(18) . . ?
C7 C8 H8 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.62(18) . . ?
C14 C13 H13 120.2 . . ?
C3 C2 C1 119.18(18) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
N3 C14 C13 121.96(18) . . ?
N3 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?

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
Pd1 N2 C7 C15 0.4(2) . . . . ?
Pd1 N2 C7 C8 -179.99(15) . . . . ?
Pd1 N2 C6 O1 178.25(16) . . . . ?
Pd1 N2 C6 C5 -1.6(2) . . . . ?
Pd1 N1 C5 C4 179.70(14) . . . . ?
Pd1 N1 C5 C6 -0.6(2) . . . . ?
Pd1 N1 C1 C2 179.88(14) . . . . ?
Pd1 N3 C15 C11 179.90(14) . . . . ?
Pd1 N3 C15 C7 -0.1(2) . . . . ?
Pd1 N3 C14 C13 -179.32(14) . . . . ?
N2 C7 C8 C9 -179.48(18) . . . . ?
N1 C5 C6 O1 -178.45(17) . . . . ?
N1 C5 C6 N2 1.4(2) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N3 C15 C11 C10 179.65(17) . . . . ?
N3 C15 C11 C12 -0.6(3) . . . . ?
N3 C15 C7 N2 -0.2(2) . . . . ?
N3 C15 C7 C8 -179.86(16) . . . . ?
C15 N3 C14 C13 0.6(3) . . . . ?
C15 C11 C10 C9 0.3(3) . . . . ?
C15 C11 C12 C13 0.7(3) . . . . ?
C15 C7 C8 C9 0.1(3) . . . . ?
C4 C5 C6 O1 1.3(3) . . . . ?
C4 C5 C6 N2 -178.87(17) . . . . ?
C4 C3 C2 C1 -0.2(3) . . . . ?
C5 N1 C1 C2 0.1(3) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
C3 C4 C5 C6 -179.24(17) . . . . ?
C11 C15 C7 N2 179.83(16) . . . . ?
C11 C15 C7 C8 0.2(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C10 C9 C8 C7 -0.2(3) . . . . ?
C10 C11 C12 C13 -179.55(19) . . . . ?
C12 C11 C10 C9 -179.42(19) . . . . ?
C12 C13 C14 N3 -0.5(3) . . . . ?
C1 N1 C5 C4 -0.5(3) . . . . ?
C1 N1 C5 C6 179.27(16) . . . . ?
C7 N2 C6 O1 -0.6(3) . . . . ?
C7 N2 C6 C5 179.61(16) . . . . ?
C7 C15 C11 C10 -0.4(3) . . . . ?
C7 C15 C11 C12 179.36(17) . . . . ?
C6 N2 C7 C15 179.24(17) . . . . ?
C6 N2 C7 C8 -1.1(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C14 N3 C15 C11 -0.1(3) . . . . ?
C14 N3 C15 C7 179.97(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_PdL4
_database_code_depnum_ccdc_archive 'CCDC 2058800'
loop_
_audit_author_name
_audit_author_address
'Sizwe Zamisa'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H12 Cl N3 O Pd'
_chemical_formula_sum            'C19 H12 Cl N3 O Pd'
_chemical_formula_weight         440.17
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   4.5553(3)
_cell_length_b                   18.3946(9)
_cell_length_c                   9.1957(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.978(2)
_cell_angle_gamma                90
_cell_volume                     767.63(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4659
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1686 before and 0.0282 after correction.
The Ratio of minimum to maximum transmission is 0.7771.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5873
_diffrn_reflns_point_group_measured_fraction_full 0.717
_diffrn_reflns_point_group_measured_fraction_max 0.707
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.978
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.481
_reflns_Friedel_fraction_full    0.474
_reflns_Friedel_fraction_max     0.462
_reflns_number_gt                2103
_reflns_number_total             2134
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'COSMOS (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         3.863
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2134
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0875P)²+2.5432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54311
 0.45689
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
3. Others
 Fixed U11: N2(0.018199)
 Fixed U22: N2(0.015)
 Fixed U33: N2(0.022)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C14(H14), C3(H3), C2(H2), C16(H16), C7(H7), C13(H13),
 C18(H18), C17(H17), C5(H5), C4(H4)
;
# end Validation Reply Form
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.46355(13) 0.23708(3) 0.85095(10) 0.0155(2) Uani 1 1 d . U . . .
Cl1 Cl 0.3625(6) 0.16794(12) 1.0524(2) 0.0223(5) Uani 1 1 d . . . . .
O1 O 0.5747(17) 0.3152(4) 0.4481(7) 0.0193(11) Uani 1 1 d . U . . .
C1 C 0.008(2) 0.1369(5) 0.6585(10) 0.0190(7) Uani 1 1 d . U . . .
C19 C 0.889(3) 0.3513(5) 0.8943(10) 0.0197(7) Uani 1 1 d . U . . .
N2 N 0.605(2) 0.2978(4) 0.6960(9) 0.01805(6) Uani 1 1 d . U . . .
N3 N 0.745(2) 0.3025(4) 0.9773(9) 0.0199(8) Uani 1 1 d . U . . .
C12 C 0.958(3) 0.3970(5) 0.6535(11) 0.0201(8) Uani 1 1 d . U . . .
H12 H 0.910267 0.397177 0.550809 0.024 Uiso 1 1 calc R U . . .
C8 C 0.177(2) 0.1989(5) 0.4067(10) 0.0190(8) Uani 1 1 d . U . . .
H8 H 0.241254 0.222053 0.322698 0.023 Uiso 1 1 calc R U . . .
C15 C 1.092(3) 0.4009(5) 0.9598(11) 0.0203(7) Uani 1 1 d . U . . .
C14 C 1.238(3) 0.4487(5) 0.8691(11) 0.0205(8) Uani 1 1 d . U . . .
H14 H 1.379372 0.482388 0.910859 0.025 Uiso 1 1 calc R U . . .
C11 C 0.820(3) 0.3497(5) 0.7422(11) 0.0193(6) Uani 1 1 d . U . . .
C3 C -0.307(2) 0.0530(5) 0.7750(10) 0.0195(9) Uani 1 1 d . U . . .
H3 H -0.379280 0.033111 0.860348 0.023 Uiso 1 1 calc R U . . .
C6 C -0.117(3) 0.1120(5) 0.5207(10) 0.0194(8) Uani 1 1 d . U . . .
C2 C -0.098(3) 0.1059(5) 0.7891(11) 0.0193(8) Uani 1 1 d . U . . .
H2 H -0.022044 0.122215 0.882955 0.023 Uiso 1 1 calc R U . . .
C16 C 1.147(3) 0.3994(5) 1.1143(11) 0.0205(8) Uani 1 1 d . U . . .
H16 H 1.286486 0.431577 1.162379 0.025 Uiso 1 1 calc R U . . .
N1 N 0.213(2) 0.1917(4) 0.6717(9) 0.0187(7) Uani 1 1 d . U . . .
C7 C -0.019(3) 0.1443(5) 0.3916(10) 0.0192(8) Uani 1 1 d . U . . .
H7 H -0.091689 0.127554 0.297576 0.023 Uiso 1 1 calc R U . . .
C13 C 1.175(2) 0.4460(5) 0.7201(11) 0.0205(8) Uani 1 1 d . U . . .
H13 H 1.277579 0.477313 0.659876 0.025 Uiso 1 1 calc R U . . .
C18 C 0.795(3) 0.3035(5) 1.1201(11) 0.0203(9) Uani 1 1 d . U . . .
H18 H 0.692120 0.270545 1.176756 0.024 Uiso 1 1 calc R U . . .
C17 C 0.998(3) 0.3522(5) 1.1917(11) 0.0204(9) Uani 1 1 d . U . . .
H17 H 1.030661 0.351554 1.295122 0.024 Uiso 1 1 calc R U . . .
C5 C -0.327(3) 0.0567(5) 0.5118(10) 0.0199(9) Uani 1 1 d . U . . .
H5 H -0.404840 0.039566 0.418891 0.024 Uiso 1 1 calc R U . . .
C9 C 0.289(3) 0.2219(5) 0.5485(11) 0.0187(7) Uani 1 1 d . U . . .
C10 C 0.507(2) 0.2832(5) 0.5569(10) 0.0185(6) Uani 1 1 d . U . . .
C4 C -0.422(3) 0.0268(5) 0.6356(10) 0.0200(9) Uani 1 1 d . U . . .
H4 H -0.562975 -0.011347 0.628688 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.326(2) . ?
Pd1 N2 1.962(8) . ?
Pd1 N3 2.044(9) . ?
Pd1 N1 2.095(8) . ?
O1 C10 1.223(13) . ?
C1 C6 1.420(13) . ?
C1 C2 1.450(15) . ?
C1 N1 1.371(13) . ?
C19 N3 1.380(14) . ?
C19 C15 1.400(14) . ?
C19 C11 1.407(14) . ?
N2 C11 1.408(13) . ?
N2 C10 1.344(13) . ?
N3 C18 1.314(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(15) . ?
C12 C13 1.435(14) . ?
C8 H8 0.9500 . ?
C8 C7 1.344(15) . ?
C8 C9 1.423(13) . ?
C15 C14 1.417(15) . ?
C15 C16 1.421(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.376(14) . ?
C3 H3 0.9500 . ?
C3 C2 1.361(15) . ?
C3 C4 1.426(13) . ?
C6 C7 1.432(14) . ?
C6 C5 1.395(15) . ?
C2 H2 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.341(15) . ?
N1 C9 1.334(14) . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.409(14) . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.367(15) . ?
C9 C10 1.501(15) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 Cl1 171.7(3) . . ?
N2 Pd1 N3 81.3(3) . . ?
N2 Pd1 N1 81.1(3) . . ?
N3 Pd1 Cl1 91.5(3) . . ?
N3 Pd1 N1 162.4(3) . . ?
N1 Pd1 Cl1 106.1(2) . . ?
C6 C1 C2 118.4(9) . . ?
N1 C1 C6 122.2(9) . . ?
N1 C1 C2 119.3(8) . . ?
N3 C19 C15 121.0(9) . . ?
N3 C19 C11 117.5(9) . . ?
C15 C19 C11 121.5(10) . . ?
C11 N2 Pd1 115.5(6) . . ?
C10 N2 Pd1 118.4(7) . . ?
C10 N2 C11 125.9(9) . . ?
C19 N3 Pd1 111.9(6) . . ?
C18 N3 Pd1 128.6(8) . . ?
C18 N3 C19 119.5(9) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(9) . . ?
C13 C12 H12 120.8 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(9) . . ?
C9 C8 H8 120.0 . . ?
C19 C15 C14 118.6(9) . . ?
C19 C15 C16 118.0(9) . . ?
C14 C15 C16 123.4(9) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.7(10) . . ?
C13 C14 H14 120.2 . . ?
C19 C11 N2 113.7(9) . . ?
C12 C11 C19 120.1(10) . . ?
C12 C11 N2 126.2(9) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(9) . . ?
C4 C3 H3 119.1 . . ?
C1 C6 C7 118.4(9) . . ?
C5 C6 C1 120.5(9) . . ?
C5 C6 C7 121.0(8) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(9) . . ?
C3 C2 H2 120.5 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(9) . . ?
C17 C16 H16 120.3 . . ?
C1 N1 Pd1 133.0(7) . . ?
C9 N1 Pd1 109.8(7) . . ?
C9 N1 C1 117.1(8) . . ?
C8 C7 C6 118.4(8) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.7(10) . . ?
C14 C13 H13 119.2 . . ?
N3 C18 H18 119.1 . . ?
N3 C18 C17 121.8(10) . . ?
C17 C18 H18 119.1 . . ?
C16 C17 C18 120.3(10) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(9) . . ?
C4 C5 H5 119.7 . . ?
C8 C9 C10 117.0(9) . . ?
N1 C9 C8 123.7(10) . . ?
N1 C9 C10 119.2(9) . . ?
O1 C10 N2 126.7(10) . . ?
O1 C10 C9 122.1(9) . . ?
N2 C10 C9 111.2(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.2 . . ?

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
Pd1 N2 C11 C19 -2.7(11) . . . . ?
Pd1 N2 C11 C12 178.1(9) . . . . ?
Pd1 N2 C10 O1 -179.5(9) . . . . ?
Pd1 N2 C10 C9 2.4(11) . . . . ?
Pd1 N3 C18 C17 179.8(8) . . . . ?
Pd1 N1 C9 C8 174.7(8) . . . . ?
Pd1 N1 C9 C10 -4.6(11) . . . . ?
C1 C6 C7 C8 -2.8(14) . . . . ?
C1 C6 C5 C4 1.8(15) . . . . ?
C1 N1 C9 C8 -2.0(15) . . . . ?
C1 N1 C9 C10 178.6(9) . . . . ?
C19 N3 C18 C17 -1.5(16) . . . . ?
C19 C15 C14 C13 0.9(15) . . . . ?
C19 C15 C16 C17 -1.5(15) . . . . ?
N3 C19 C15 C14 178.6(9) . . . . ?
N3 C19 C15 C16 0.2(16) . . . . ?
N3 C19 C11 N2 1.1(13) . . . . ?
N3 C19 C11 C12 -179.7(10) . . . . ?
N3 C18 C17 C16 0.2(17) . . . . ?
C8 C9 C10 O1 4.2(15) . . . . ?
C8 C9 C10 N2 -177.6(9) . . . . ?
C15 C19 N3 Pd1 -179.8(8) . . . . ?
C15 C19 N3 C18 1.3(15) . . . . ?
C15 C19 C11 N2 -178.2(10) . . . . ?
C15 C19 C11 C12 1.1(16) . . . . ?
C15 C14 C13 C12 1.6(16) . . . . ?
C15 C16 C17 C18 1.3(16) . . . . ?
C14 C15 C16 C17 -179.7(10) . . . . ?
C11 C19 N3 Pd1 1.0(11) . . . . ?
C11 C19 N3 C18 -178.0(9) . . . . ?
C11 C19 C15 C14 -2.2(15) . . . . ?
C11 C19 C15 C16 179.4(9) . . . . ?
C11 N2 C10 O1 -5.0(17) . . . . ?
C11 N2 C10 C9 176.9(9) . . . . ?
C11 C12 C13 C14 -2.7(16) . . . . ?
C6 C1 C2 C3 1.6(14) . . . . ?
C6 C1 N1 Pd1 -175.0(7) . . . . ?
C6 C1 N1 C9 0.7(14) . . . . ?
C6 C5 C4 C3 0.8(15) . . . . ?
C2 C1 C6 C7 178.0(9) . . . . ?
C2 C1 C6 C5 -3.0(14) . . . . ?
C2 C1 N1 Pd1 8.7(14) . . . . ?
C2 C1 N1 C9 -175.6(9) . . . . ?
C2 C3 C4 C5 -2.2(15) . . . . ?
C16 C15 C14 C13 179.2(10) . . . . ?
N1 C1 C6 C7 1.6(15) . . . . ?
N1 C1 C6 C5 -179.3(9) . . . . ?
N1 C1 C2 C3 178.1(9) . . . . ?
N1 C9 C10 O1 -176.4(10) . . . . ?
N1 C9 C10 N2 1.8(13) . . . . ?
C7 C8 C9 N1 0.8(16) . . . . ?
C7 C8 C9 C10 -179.9(9) . . . . ?
C7 C6 C5 C4 -179.2(10) . . . . ?
C13 C12 C11 C19 1.4(15) . . . . ?
C13 C12 C11 N2 -179.5(10) . . . . ?
C5 C6 C7 C8 178.1(10) . . . . ?
C9 C8 C7 C6 1.7(15) . . . . ?
C10 N2 C11 C19 -177.3(9) . . . . ?
C10 N2 C11 C12 3.5(17) . . . . ?
C4 C3 C2 C1 0.9(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54311
2 0.45689

# start Validation Reply Form
_vrf_PLAT029_PdL4                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?  
RESPONSE: A maximum of 95.6% completeness was obtained for this data set. This 
was due to an erroneous assumption made during the unitcell and data collection
strategy determination stages. This led to incomplete scans since a higher  
than actual symmetry was thought to be present in the crystal. However, enough 
data was collected to refine a chemically relevant crystal structure for the 
purposes in which to prove the coordination environment of the Pd(II) atom.
;
_vrf_PLAT094_PdL4                
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.32 Report
RESPONSE: Though an inversion twin component is included in the refinement, it 
had a minimum effect on the refinement statistics of the current model. This might 
indicate that the twin law used does not account for the twinning effects accordingly. 
However, no other twin law was found. A maximum positive residual density is located 
0.998 Angstroms from the N2 atom and this was not assigned to any atom since it 
will not make chemical sense.
;
