# Electronic Supplementary Material (ESI) for ChemComm.
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 2005201'
loop_
_audit_author_name
_audit_author_address
'organic metal Pd complex'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-05-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H14 Cl2 N6 O2 Pd'
_chemical_formula_sum            'C11 H14 Cl2 N6 O2 Pd'
_chemical_formula_weight         439.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   7.3845(4)
_cell_length_b                   10.3301(6)
_cell_length_c                   10.8624(6)
_cell_angle_alpha                75.1030(10)
_cell_angle_beta                 86.4900(10)
_cell_angle_gamma                88.6250(10)
_cell_volume                     799.23(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    153
_cell_measurement_theta_max      68.251
_cell_measurement_theta_min      4.218
_shelx_estimated_absorpt_T_max   0.116
_shelx_estimated_absorpt_T_min   0.062
_exptl_absorpt_coefficient_mu    12.593
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1230 before and 0.0593 after correction. The Ratio of minimum to maximum transmission is 0.5447. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18183
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         4.218
_diffrn_ambient_temperature      152.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2888
_reflns_number_total             2888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.115
_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)+(0.0289P)²+1.3497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_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 0.36013(2) 0.31033(2) 0.23152(2) 0.01148(9) Uani 1 1 d . . . . .
Cl1 Cl 0.52608(9) 0.11282(6) 0.25994(6) 0.02031(15) Uani 1 1 d . . . . .
Cl2 Cl 0.22786(9) 0.52256(6) 0.19742(6) 0.01955(15) Uani 1 1 d . . . . .
O1 O -0.0166(2) 0.14677(18) 0.52791(17) 0.0173(4) Uani 1 1 d . . . . .
O2 O 0.3111(3) 0.14868(19) 0.86627(16) 0.0176(4) Uani 1 1 d . . . . .
N1 N 0.1643(3) 0.2450(2) 0.1322(2) 0.0188(5) Uani 1 1 d . . . . .
N2 N 0.5381(3) 0.3430(2) 0.45778(19) 0.0118(4) Uani 1 1 d . . . . .
N3 N 0.1389(3) 0.1472(2) 0.7050(2) 0.0151(4) Uani 1 1 d . . . . .
N4 N 0.4329(3) 0.2461(2) 0.6656(2) 0.0138(4) Uani 1 1 d . . . . .
N5 N 0.6936(3) 0.4328(2) 0.2850(2) 0.0133(4) Uani 1 1 d . . . . .
N6 N 0.2535(3) 0.2440(2) 0.4914(2) 0.0142(4) Uani 1 1 d . . . . .
C1 C 0.5407(3) 0.3673(2) 0.3277(2) 0.0129(5) Uani 1 1 d . . . . .
C2 C 0.6928(3) 0.3953(3) 0.4937(2) 0.0148(5) Uani 1 1 d . . . . .
H2 H 0.723505 0.392029 0.578145 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2959(3) 0.1825(2) 0.7407(2) 0.0134(5) Uani 1 1 d . . . . .
C4 C 0.1277(3) 0.1784(2) 0.5792(2) 0.0133(5) Uani 1 1 d . . . . .
C5 C 0.3987(3) 0.2734(2) 0.5424(2) 0.0113(5) Uani 1 1 d . . . . .
C6 C 0.0522(4) 0.2097(3) 0.0827(2) 0.0148(5) Uani 1 1 d . . . . .
C7 C 0.7896(4) 0.4511(3) 0.3851(2) 0.0158(5) Uani 1 1 d . . . . .
H7 H 0.902749 0.495046 0.378051 0.019 Uiso 1 1 calc R U . . .
C8 C -0.1596(4) 0.0717(3) 0.6122(3) 0.0225(6) Uani 1 1 d . . . . .
H8A H -0.257116 0.054371 0.561422 0.034 Uiso 1 1 calc R U . . .
H8B H -0.207887 0.123644 0.670889 0.034 Uiso 1 1 calc R U . . .
H8C H -0.110261 -0.013673 0.661231 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7513(4) 0.4815(3) 0.1493(2) 0.0203(6) Uani 1 1 d . . . . .
H9A H 0.668241 0.448186 0.097674 0.030 Uiso 1 1 calc R U . . .
H9B H 0.874557 0.449037 0.134752 0.030 Uiso 1 1 calc R U . . .
H9C H 0.749619 0.579630 0.124994 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4868(4) 0.1695(3) 0.9108(2) 0.0208(6) Uani 1 1 d . . . . .
H10A H 0.578738 0.115189 0.877734 0.031 Uiso 1 1 calc R U . . .
H10B H 0.481456 0.142946 1.004326 0.031 Uiso 1 1 calc R U . . .
H10C H 0.518792 0.264356 0.880542 0.031 Uiso 1 1 calc R U . . .
C11 C -0.0941(4) 0.1662(3) 0.0188(3) 0.0211(6) Uani 1 1 d . . . . .
H11A H -0.043318 0.137613 -0.055632 0.032 Uiso 1 1 calc R U . . .
H11B H -0.179460 0.240578 -0.009056 0.032 Uiso 1 1 calc R U . . .
H11C H -0.157701 0.091052 0.077958 0.032 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 2.3156(6) . ?
Pd1 Cl2 2.3285(6) . ?
Pd1 N1 2.079(2) . ?
Pd1 C1 1.934(3) . ?
O1 C4 1.317(3) . ?
O1 C8 1.453(3) . ?
O2 C3 1.330(3) . ?
O2 C10 1.452(3) . ?
N1 C6 1.130(4) . ?
N2 C1 1.369(3) . ?
N2 C2 1.393(3) . ?
N2 C5 1.415(3) . ?
N3 C3 1.333(3) . ?
N3 C4 1.328(3) . ?
N4 C3 1.333(3) . ?
N4 C5 1.334(3) . ?
N5 C1 1.327(3) . ?
N5 C7 1.388(3) . ?
N5 C9 1.469(3) . ?
N6 C4 1.349(3) . ?
N6 C5 1.313(3) . ?
C2 H2 0.9500 . ?
C2 C7 1.343(4) . ?
C6 C11 1.459(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 172.85(2) . . ?
N1 Pd1 Cl1 93.27(7) . . ?
N1 Pd1 Cl2 92.05(7) . . ?
C1 Pd1 Cl1 86.02(7) . . ?
C1 Pd1 Cl2 88.77(7) . . ?
C1 Pd1 N1 178.52(9) . . ?
C4 O1 C8 118.3(2) . . ?
C3 O2 C10 116.6(2) . . ?
C6 N1 Pd1 176.8(2) . . ?
C1 N2 C2 110.2(2) . . ?
C1 N2 C5 124.4(2) . . ?
C2 N2 C5 125.4(2) . . ?
C4 N3 C3 113.1(2) . . ?
C3 N4 C5 112.1(2) . . ?
C1 N5 C7 111.1(2) . . ?
C1 N5 C9 124.2(2) . . ?
C7 N5 C9 124.7(2) . . ?
C5 N6 C4 112.9(2) . . ?
N2 C1 Pd1 126.01(18) . . ?
N5 C1 Pd1 128.66(19) . . ?
N5 C1 N2 105.3(2) . . ?
N2 C2 H2 126.9 . . ?
C7 C2 N2 106.2(2) . . ?
C7 C2 H2 126.9 . . ?
O2 C3 N3 113.8(2) . . ?
O2 C3 N4 118.8(2) . . ?
N3 C3 N4 127.4(2) . . ?
O1 C4 N3 120.8(2) . . ?
O1 C4 N6 112.9(2) . . ?
N3 C4 N6 126.3(2) . . ?
N4 C5 N2 114.8(2) . . ?
N6 C5 N2 117.1(2) . . ?
N6 C5 N4 128.1(2) . . ?
N1 C6 C11 179.1(3) . . ?
N5 C7 H7 126.4 . . ?
C2 C7 N5 107.3(2) . . ?
C2 C7 H7 126.4 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C7 N5 0.1(3) . . . . ?
C1 N2 C2 C7 -0.1(3) . . . . ?
C1 N2 C5 N4 172.1(2) . . . . ?
C1 N2 C5 N6 -8.0(3) . . . . ?
C1 N5 C7 C2 -0.1(3) . . . . ?
C2 N2 C1 Pd1 178.14(18) . . . . ?
C2 N2 C1 N5 0.1(3) . . . . ?
C2 N2 C5 N4 -7.2(3) . . . . ?
C2 N2 C5 N6 172.8(2) . . . . ?
C3 N3 C4 O1 178.0(2) . . . . ?
C3 N3 C4 N6 -2.8(4) . . . . ?
C3 N4 C5 N2 179.0(2) . . . . ?
C3 N4 C5 N6 -0.9(4) . . . . ?
C4 N3 C3 O2 -178.3(2) . . . . ?
C4 N3 C3 N4 2.0(4) . . . . ?
C4 N6 C5 N2 -179.7(2) . . . . ?
C4 N6 C5 N4 0.2(4) . . . . ?
C5 N2 C1 Pd1 -1.2(3) . . . . ?
C5 N2 C1 N5 -179.3(2) . . . . ?
C5 N2 C2 C7 179.2(2) . . . . ?
C5 N4 C3 O2 179.9(2) . . . . ?
C5 N4 C3 N3 -0.3(4) . . . . ?
C5 N6 C4 O1 -178.9(2) . . . . ?
C5 N6 C4 N3 1.9(4) . . . . ?
C7 N5 C1 Pd1 -177.99(18) . . . . ?
C7 N5 C1 N2 0.0(3) . . . . ?
C8 O1 C4 N3 -2.8(3) . . . . ?
C8 O1 C4 N6 177.9(2) . . . . ?
C9 N5 C1 Pd1 3.1(4) . . . . ?
C9 N5 C1 N2 -178.9(2) . . . . ?
C9 N5 C7 C2 178.8(2) . . . . ?
C10 O2 C3 N3 172.8(2) . . . . ?
C10 O2 C3 N4 -7.5(3) . . . . ?

_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_s_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2005204'
loop_
_audit_author_name
_audit_author_address
'organic metal Pd complex'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-05-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H15 Cl3 N6 O2 Pd'
_chemical_formula_sum            'C14 H15 Cl3 N6 O2 Pd'
_chemical_formula_weight         512.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   8.6323(4)
_cell_length_b                   10.3450(5)
_cell_length_c                   10.7361(5)
_cell_angle_alpha                77.526(2)
_cell_angle_beta                 78.814(2)
_cell_angle_gamma                83.699(2)
_cell_volume                     916.02(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    153
_cell_measurement_theta_max      68.267
_cell_measurement_theta_min      4.284
_shelx_estimated_absorpt_T_max   0.118
_shelx_estimated_absorpt_T_min   0.063
_exptl_absorpt_coefficient_mu    12.409
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1268 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.5464. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14017
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.262
_diffrn_reflns_theta_min         4.388
_diffrn_ambient_temperature      152.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3276
_reflns_number_total             3344
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.546
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.090
_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)+(0.0491P)²+1.1207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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 0.29034(2) 0.70601(2) 0.84108(2) 0.02285(11) Uani 1 1 d . . . . .
Cl1 Cl 0.19411(9) 0.50877(7) 0.82976(7) 0.02824(17) Uani 1 1 d . . . . .
Cl2 Cl 0.75903(9) 0.54007(8) 0.46801(8) 0.03490(19) Uani 1 1 d . . . . .
Cl3 Cl 0.39131(10) 0.88906(8) 0.87900(9) 0.03534(19) Uani 1 1 d . . . . .
O1 O 0.3537(3) 0.7720(3) 0.4193(2) 0.0341(5) Uani 1 1 d . . . . .
O2 O -0.1566(3) 0.8824(2) 0.3701(2) 0.0349(5) Uani 1 1 d . . . . .
N1 N -0.0209(3) 0.8256(3) 0.7727(3) 0.0250(5) Uani 1 1 d . . . . .
N2 N -0.0180(3) 0.8138(3) 0.9744(3) 0.0277(6) Uani 1 1 d . . . . .
N3 N 0.0970(3) 0.8228(3) 0.3871(3) 0.0278(5) Uani 1 1 d . . . . .
N4 N 0.5198(3) 0.6236(3) 0.7959(3) 0.0245(5) Uani 1 1 d . . . . .
N5 N -0.0952(3) 0.8528(3) 0.5730(3) 0.0278(5) Uani 1 1 d . . . . .
N6 N 0.1742(3) 0.7965(3) 0.5945(3) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.0740(4) 0.7883(3) 0.8658(3) 0.0262(6) Uani 1 1 d . . . . .
C2 C 0.5607(4) 0.6034(3) 0.6746(3) 0.0259(6) Uani 1 1 d . . . . .
H2 H 0.483720 0.619547 0.619642 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7813(4) 0.5509(3) 0.8328(3) 0.0293(7) Uani 1 1 d . . . . .
H3 H 0.854882 0.531709 0.890789 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0504(4) 0.8518(3) 0.4481(3) 0.0279(6) Uani 1 1 d . . . . .
C5 C 0.0241(4) 0.8233(3) 0.6400(3) 0.0251(6) Uani 1 1 d . . . . .
C6 C -0.1712(4) 0.8723(3) 0.8276(3) 0.0292(7) Uani 1 1 d . . . . .
H6 H -0.258158 0.903362 0.784214 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6276(4) 0.5980(3) 0.8737(3) 0.0270(6) Uani 1 1 d . . . . .
H7 H 0.597834 0.612691 0.959760 0.032 Uiso 1 1 calc R U . . .
C8 C -0.1687(4) 0.8647(3) 0.9525(3) 0.0320(7) Uani 1 1 d . . . . .
H8 H -0.254000 0.889474 1.015261 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8268(4) 0.5321(3) 0.7077(3) 0.0294(7) Uani 1 1 d . . . . .
H9 H 0.932128 0.501473 0.676887 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2016(4) 0.7982(3) 0.4661(3) 0.0275(6) Uani 1 1 d . . . . .
C11 C 0.7142(4) 0.5593(3) 0.6280(3) 0.0261(6) Uani 1 1 d . . . . .
C12 C 0.3971(4) 0.7726(4) 0.2820(3) 0.0358(8) Uani 1 1 d . . . . .
H12A H 0.385886 0.863739 0.233020 0.054 Uiso 1 1 calc R U . . .
H12B H 0.327569 0.717337 0.257300 0.054 Uiso 1 1 calc R U . . .
H12C H 0.507199 0.737191 0.262833 0.054 Uiso 1 1 calc R U . . .
C13 C 0.0308(4) 0.7913(4) 1.1007(3) 0.0335(7) Uani 1 1 d . . . . .
H13A H -0.028058 0.720341 1.160417 0.050 Uiso 1 1 calc R U . . .
H13B H 0.008708 0.873042 1.135077 0.050 Uiso 1 1 calc R U . . .
H13C H 0.144480 0.765407 1.091223 0.050 Uiso 1 1 calc R U . . .
C14 C -0.3193(4) 0.9111(4) 0.4272(4) 0.0358(7) Uani 1 1 d . . . . .
H14A H -0.382313 0.942457 0.358467 0.054 Uiso 1 1 calc R U . . .
H14B H -0.324333 0.979886 0.478233 0.054 Uiso 1 1 calc R U . . .
H14C H -0.361455 0.830349 0.483758 0.054 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 2.3209(7) . ?
Pd1 Cl3 2.3118(8) . ?
Pd1 N4 2.079(3) . ?
Pd1 C1 1.960(3) . ?
Cl2 C11 1.736(3) . ?
O1 C10 1.332(4) . ?
O1 C12 1.447(4) . ?
O2 C4 1.327(4) . ?
O2 C14 1.445(4) . ?
N1 C1 1.378(4) . ?
N1 C5 1.407(4) . ?
N1 C6 1.398(4) . ?
N2 C1 1.336(4) . ?
N2 C8 1.393(4) . ?
N2 C13 1.461(4) . ?
N3 C4 1.348(4) . ?
N3 C10 1.324(4) . ?
N4 C2 1.337(4) . ?
N4 C7 1.337(4) . ?
N5 C4 1.323(4) . ?
N5 C5 1.339(4) . ?
N6 C5 1.314(4) . ?
N6 C10 1.349(4) . ?
C2 H2 0.9500 . ?
C2 C11 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C7 1.384(5) . ?
C3 C9 1.374(5) . ?
C6 H6 0.9500 . ?
C6 C8 1.331(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C11 1.384(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Pd1 Cl1 172.58(3) . . ?
N4 Pd1 Cl1 89.34(7) . . ?
N4 Pd1 Cl3 89.46(7) . . ?
C1 Pd1 Cl1 90.20(9) . . ?
C1 Pd1 Cl3 91.69(9) . . ?
C1 Pd1 N4 174.51(11) . . ?
C10 O1 C12 117.7(3) . . ?
C4 O2 C14 117.9(3) . . ?
C1 N1 C5 126.5(3) . . ?
C1 N1 C6 110.1(3) . . ?
C6 N1 C5 123.3(3) . . ?
C1 N2 C8 111.3(3) . . ?
C1 N2 C13 125.1(3) . . ?
C8 N2 C13 123.6(3) . . ?
C10 N3 C4 112.4(3) . . ?
C2 N4 Pd1 114.7(2) . . ?
C2 N4 C7 119.4(3) . . ?
C7 N4 Pd1 125.8(2) . . ?
C4 N5 C5 113.4(3) . . ?
C5 N6 C10 112.6(3) . . ?
N1 C1 Pd1 126.2(2) . . ?
N2 C1 Pd1 129.2(3) . . ?
N2 C1 N1 104.5(3) . . ?
N4 C2 H2 119.6 . . ?
N4 C2 C11 120.8(3) . . ?
C11 C2 H2 119.6 . . ?
C7 C3 H3 120.2 . . ?
C9 C3 H3 120.2 . . ?
C9 C3 C7 119.5(3) . . ?
O2 C4 N3 113.7(3) . . ?
N5 C4 O2 119.5(3) . . ?
N5 C4 N3 126.7(3) . . ?
N5 C5 N1 114.2(3) . . ?
N6 C5 N1 118.5(3) . . ?
N6 C5 N5 127.2(3) . . ?
N1 C6 H6 126.7 . . ?
C8 C6 N1 106.6(3) . . ?
C8 C6 H6 126.7 . . ?
N4 C7 C3 122.0(3) . . ?
N4 C7 H7 119.0 . . ?
C3 C7 H7 119.0 . . ?
N2 C8 H8 126.3 . . ?
C6 C8 N2 107.4(3) . . ?
C6 C8 H8 126.3 . . ?
C3 C9 H9 121.1 . . ?
C3 C9 C11 117.9(3) . . ?
C11 C9 H9 121.1 . . ?
O1 C10 N6 112.9(3) . . ?
N3 C10 O1 119.5(3) . . ?
N3 C10 N6 127.5(3) . . ?
C2 C11 Cl2 117.9(3) . . ?
C9 C11 Cl2 121.7(2) . . ?
C9 C11 C2 120.4(3) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N4 C2 C11 174.6(2) . . . . ?
Pd1 N4 C7 C3 -175.7(2) . . . . ?
N1 C6 C8 N2 0.0(4) . . . . ?
N4 C2 C11 Cl2 -178.2(2) . . . . ?
N4 C2 C11 C9 1.6(5) . . . . ?
C1 N1 C5 N5 174.0(3) . . . . ?
C1 N1 C5 N6 -7.5(4) . . . . ?
C1 N1 C6 C8 0.4(4) . . . . ?
C1 N2 C8 C6 -0.4(4) . . . . ?
C2 N4 C7 C3 -0.1(5) . . . . ?
C3 C9 C11 Cl2 179.6(2) . . . . ?
C3 C9 C11 C2 -0.3(5) . . . . ?
C4 N3 C10 O1 -177.9(3) . . . . ?
C4 N3 C10 N6 1.7(5) . . . . ?
C4 N5 C5 N1 179.3(3) . . . . ?
C4 N5 C5 N6 0.9(4) . . . . ?
C5 N1 C1 Pd1 -6.4(4) . . . . ?
C5 N1 C1 N2 177.1(3) . . . . ?
C5 N1 C6 C8 -177.4(3) . . . . ?
C5 N5 C4 O2 -178.4(3) . . . . ?
C5 N5 C4 N3 1.1(5) . . . . ?
C5 N6 C10 O1 179.6(3) . . . . ?
C5 N6 C10 N3 -0.1(5) . . . . ?
C6 N1 C1 Pd1 175.8(2) . . . . ?
C6 N1 C1 N2 -0.6(3) . . . . ?
C6 N1 C5 N5 -8.6(4) . . . . ?
C6 N1 C5 N6 169.9(3) . . . . ?
C7 N4 C2 C11 -1.4(4) . . . . ?
C7 C3 C9 C11 -1.2(5) . . . . ?
C8 N2 C1 Pd1 -175.7(2) . . . . ?
C8 N2 C1 N1 0.6(3) . . . . ?
C9 C3 C7 N4 1.4(5) . . . . ?
C10 N3 C4 O2 177.3(3) . . . . ?
C10 N3 C4 N5 -2.3(5) . . . . ?
C10 N6 C5 N1 -179.7(3) . . . . ?
C10 N6 C5 N5 -1.4(4) . . . . ?
C12 O1 C10 N3 0.3(4) . . . . ?
C12 O1 C10 N6 -179.3(3) . . . . ?
C13 N2 C1 Pd1 4.1(5) . . . . ?
C13 N2 C1 N1 -179.6(3) . . . . ?
C13 N2 C8 C6 179.8(3) . . . . ?
C14 O2 C4 N3 178.1(3) . . . . ?
C14 O2 C4 N5 -2.2(4) . . . . ?

_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_s_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2005203'
loop_
_audit_author_name
_audit_author_address
'organic metal Pd complex'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H16 Cl2 N6 O2 Pd'
_chemical_formula_sum            'C14 H16 Cl2 N6 O2 Pd'
_chemical_formula_weight         477.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   8.6642(6)
_cell_length_b                   10.2036(8)
_cell_length_c                   10.5774(8)
_cell_angle_alpha                80.779(2)
_cell_angle_beta                 73.728(2)
_cell_angle_gamma                84.359(2)
_cell_volume                     884.64(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    153
_cell_measurement_theta_max      68.213
_cell_measurement_theta_min      4.397
_shelx_estimated_absorpt_T_max   0.131
_shelx_estimated_absorpt_T_min   0.069
_exptl_absorpt_coefficient_mu    11.439
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.2973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1380 before and 0.0766 after correction. The Ratio of minimum to maximum transmission is 0.3948. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8178
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.207
_diffrn_reflns_theta_min         4.397
_diffrn_ambient_temperature      152.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3107
_reflns_number_total             3158
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.297
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.192
_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     229
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.083
_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)+(0.0967P)²+2.2673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1523
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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 0.30648(4) 0.70136(3) 0.81056(3) 0.0275(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40760(15) 0.89141(13) 0.84241(15) 0.0364(3) Uani 1 1 d . . . . .
Cl2 Cl 0.20870(17) 0.50165(14) 0.79777(17) 0.0429(4) Uani 1 1 d . . . . .
O1 O 0.3693(5) 0.7677(4) 0.3814(4) 0.0366(9) Uani 1 1 d . . . . .
O2 O -0.1487(5) 0.8750(4) 0.3756(4) 0.0397(9) Uani 1 1 d . . . . .
N1 N 0.5379(5) 0.6167(4) 0.7604(5) 0.0304(9) Uani 1 1 d . . . . .
N2 N -0.0038(5) 0.8100(5) 0.9727(5) 0.0303(9) Uani 1 1 d . . . . .
N3 N -0.0096(5) 0.8227(4) 0.7695(4) 0.0280(9) Uani 1 1 d . . . . .
N4 N 0.1868(5) 0.7919(5) 0.5733(4) 0.0314(9) Uani 1 1 d . . . . .
N5 N 0.1081(5) 0.8201(4) 0.3714(4) 0.0317(9) Uani 1 1 d . . . . .
N6 N -0.0877(5) 0.8496(4) 0.5752(4) 0.0310(9) Uani 1 1 d . . . . .
C1 C 0.0882(6) 0.7827(5) 0.8545(5) 0.0276(10) Uani 1 1 d . . . . .
C2 C -0.1562(6) 0.8638(5) 0.9653(6) 0.0328(11) Uani 1 1 d . . . . .
H2 H -0.2415 0.8898 1.0368 0.039 Uiso 1 1 calc R . . . .
C3 C -0.1594(6) 0.8719(5) 0.8402(5) 0.0314(11) Uani 1 1 d . . . . .
H3 H -0.2474 0.9050 0.8050 0.038 Uiso 1 1 calc R . . . .
C4 C 0.0469(7) 0.7848(6) 1.0954(5) 0.0373(12) Uani 1 1 d . . . . .
H4A H -0.0221 0.7202 1.1597 0.056 Uiso 1 1 calc GR . . . .
H4B H 0.0379 0.8680 1.1327 0.056 Uiso 1 1 calc GR . . . .
H4C H 0.1590 0.7491 1.0762 0.056 Uiso 1 1 calc GR . . . .
C5 C 0.2162(6) 0.7944(5) 0.4419(6) 0.0320(11) Uani 1 1 d . . . . .
C6 C 0.0345(6) 0.8206(5) 0.6325(5) 0.0300(10) Uani 1 1 d . . . . .
C7 C -0.0401(6) 0.8476(5) 0.4449(5) 0.0320(11) Uani 1 1 d . . . . .
C8 C -0.3170(6) 0.9026(6) 0.4469(6) 0.0373(12) Uani 1 1 d . . . . .
H8A H -0.3808 0.9287 0.3828 0.056 Uiso 1 1 calc GR . . . .
H8B H -0.3237 0.9749 0.4993 0.056 Uiso 1 1 calc GR . . . .
H8C H -0.3591 0.8226 0.5063 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.4164(7) 0.7698(6) 0.2384(6) 0.0403(13) Uani 1 1 d . . . . .
H9A H 0.4054 0.8613 0.1950 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.3469 0.7137 0.2139 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.5287 0.7359 0.2097 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.5955(7) 0.5792(6) 0.6379(6) 0.0355(12) Uani 1 1 d . . . . .
H10 H 0.5270 0.5888 0.5805 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7527(7) 0.5269(6) 0.5941(6) 0.0403(13) Uani 1 1 d . . . . .
H11 H 0.7919 0.5029 0.5071 0.048 Uiso 1 1 calc R . . . .
C12 C 0.8506(7) 0.5104(6) 0.6789(7) 0.0421(14) Uani 1 1 d . . . . .
H12 H 0.9579 0.4741 0.6512 0.051 Uiso 1 1 calc R . . . .
C13 C 0.7909(7) 0.5473(6) 0.8048(7) 0.0405(13) Uani 1 1 d . . . . .
H13 H 0.8561 0.5363 0.8650 0.049 Uiso 1 1 calc R . . . .
C14 C 0.6346(7) 0.6003(5) 0.8408(6) 0.0353(12) Uani 1 1 d . . . . .
H14 H 0.5939 0.6264 0.9268 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3130(13) . ?
Pd1 Cl2 2.3196(14) . ?
Pd1 N1 2.064(4) . ?
Pd1 C1 1.950(5) . ?
O1 C5 1.324(7) . ?
O1 C9 1.449(7) . ?
O2 C7 1.330(7) . ?
O2 C8 1.465(7) . ?
N1 C10 1.354(8) . ?
N1 C14 1.334(8) . ?
N2 C1 1.336(7) . ?
N2 C2 1.397(7) . ?
N2 C4 1.461(7) . ?
N3 C1 1.391(7) . ?
N3 C3 1.395(7) . ?
N3 C6 1.394(7) . ?
N4 C5 1.337(7) . ?
N4 C6 1.319(7) . ?
N5 C5 1.336(7) . ?
N5 C7 1.331(7) . ?
N6 C6 1.348(7) . ?
N6 C7 1.326(7) . ?
C2 C3 1.320(8) . ?
C10 C11 1.391(8) . ?
C11 C12 1.379(9) . ?
C12 C13 1.386(10) . ?
C13 C14 1.381(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
Cl1 Pd1 Cl2 174.61(5) . . ?
N1 Pd1 Cl1 89.32(13) . . ?
N1 Pd1 Cl2 89.44(13) . . ?
C1 Pd1 Cl1 90.70(15) . . ?
C1 Pd1 Cl2 90.64(15) . . ?
C1 Pd1 N1 178.93(18) . . ?
C5 O1 C9 118.8(5) . . ?
C7 O2 C8 118.6(4) . . ?
C10 N1 Pd1 118.0(4) . . ?
C14 N1 Pd1 123.4(4) . . ?
C14 N1 C10 118.5(5) . . ?
C1 N2 C2 111.7(5) . . ?
C1 N2 C4 124.4(5) . . ?
C2 N2 C4 123.9(5) . . ?
C1 N3 C3 110.0(4) . . ?
C1 N3 C6 126.2(4) . . ?
C6 N3 C3 123.8(4) . . ?
C6 N4 C5 113.4(5) . . ?
C7 N5 C5 113.2(5) . . ?
C7 N6 C6 112.4(4) . . ?
N2 C1 Pd1 128.6(4) . . ?
N2 C1 N3 103.8(4) . . ?
N3 C1 Pd1 127.6(4) . . ?
C3 C2 N2 107.2(5) . . ?
C2 C3 N3 107.2(5) . . ?
O1 C5 N4 113.7(5) . . ?
O1 C5 N5 119.9(5) . . ?
N5 C5 N4 126.4(5) . . ?
N4 C6 N3 118.3(5) . . ?
N4 C6 N6 127.2(5) . . ?
N6 C6 N3 114.5(5) . . ?
O2 C7 N5 113.9(5) . . ?
N6 C7 O2 118.8(5) . . ?
N6 C7 N5 127.4(5) . . ?
N1 C10 C11 121.6(6) . . ?
C12 C11 C10 119.0(6) . . ?
C11 C12 C13 119.4(5) . . ?
C14 C13 C12 118.4(6) . . ?
N1 C14 C13 123.0(6) . . ?

_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_s_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2039570'
loop_
_audit_author_name
_audit_author_address
'zhang kan'
;The Cambridge Crystallographic Date Centre
China
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-10-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 Cl2 N6 O Pd'
_chemical_formula_sum            'C25 H22 Cl2 N6 O Pd'
_chemical_formula_weight         599.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   8.7459(5)
_cell_length_b                   12.3604(6)
_cell_length_c                   12.4452(7)
_cell_angle_alpha                75.518(2)
_cell_angle_beta                 70.882(2)
_cell_angle_gamma                89.938(2)
_cell_volume                     1225.96(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    152.99
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   0.188
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    8.366
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.6546.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.304
_diffrn_reflns_theta_min         3.708
_diffrn_ambient_temperature      152.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4426
_reflns_number_total             4485
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.090
_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)+(0.0429P)²+1.2756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C)
;
_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 0.71790(2) 0.72480(2) 0.10911(2) 0.02451(8) Uani 1 1 d . . . . .
Cl1 Cl 0.94495(8) 0.65448(6) 0.14797(6) 0.03447(16) Uani 1 1 d . . . . .
Cl2 Cl 0.49902(9) 0.78784(6) 0.05266(7) 0.03830(17) Uani 1 1 d . . . . .
N1 N 0.5547(3) 0.49507(18) 0.15895(19) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.7774(3) 0.88278(19) 0.1284(2) 0.0293(5) Uani 1 1 d . . . . .
N3 N 0.2375(3) 0.4792(2) 0.4851(2) 0.0316(5) Uani 1 1 d . . . . .
N4 N 0.7489(3) 0.54164(18) -0.00697(19) 0.0275(5) Uani 1 1 d . . . . .
N5 N 0.3244(3) 0.41156(19) 0.3141(2) 0.0311(5) Uani 1 1 d . . . . .
N6 N 0.4697(3) 0.56987(19) 0.32221(19) 0.0293(5) Uani 1 1 d . . . . .
O1 O -0.2501(3) 0.0428(2) 0.6339(2) 0.0572(6) Uani 1 1 d . . . . .
C1 C 0.6710(3) 0.5791(2) 0.0869(2) 0.0264(5) Uani 1 1 d . . . . .
C2 C 0.0947(3) 0.3143(2) 0.4804(2) 0.0303(6) Uani 1 1 d . . . . .
C3 C 0.2244(3) 0.4065(2) 0.4241(2) 0.0307(6) Uani 1 1 d . . . . .
C4 C 0.3806(3) 0.6406(2) 0.4951(2) 0.0307(6) Uani 1 1 d . . . . .
C5 C 0.3605(3) 0.5594(2) 0.4307(2) 0.0293(6) Uani 1 1 d . . . . .
C6 C 0.5621(3) 0.4062(2) 0.1073(2) 0.0301(6) Uani 1 1 d . . . . .
H6 H 0.493944 0.337961 0.139283 0.036 Uiso 1 1 calc R U . . .
C7 C -0.0187(3) 0.3063(2) 0.5914(2) 0.0326(6) Uani 1 1 d . . . . .
H7 H -0.013877 0.362625 0.630368 0.039 Uiso 1 1 calc R U . . .
C8 C -0.1384(4) 0.2178(3) 0.6462(3) 0.0354(6) Uani 1 1 d . . . . .
H8 H -0.214973 0.213472 0.722051 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6838(3) 0.4358(2) 0.0041(2) 0.0293(5) Uani 1 1 d . . . . .
H9 H 0.718917 0.392421 -0.051278 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4427(3) 0.4936(2) 0.2718(2) 0.0283(5) Uani 1 1 d . . . . .
C11 C -0.1455(4) 0.1355(2) 0.5892(3) 0.0359(6) Uani 1 1 d . . . . .
C12 C 0.0858(4) 0.2310(2) 0.4243(3) 0.0351(6) Uani 1 1 d . . . . .
H12 H 0.162746 0.234934 0.348741 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8475(4) 0.8904(3) 0.2078(3) 0.0360(6) Uani 1 1 d . . . . .
H13 H 0.861837 0.823413 0.259610 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7580(4) 0.9778(2) 0.0562(3) 0.0359(6) Uani 1 1 d . . . . .
H14 H 0.705849 0.973478 0.001161 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5033(4) 0.7281(3) 0.4419(3) 0.0398(7) Uani 1 1 d . . . . .
H15 H 0.575757 0.734680 0.364240 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2766(4) 0.6303(3) 0.6105(3) 0.0358(6) Uani 1 1 d . . . . .
H16 H 0.193715 0.570196 0.648310 0.043 Uiso 1 1 calc R U . . .
C17 C -0.0333(4) 0.1431(3) 0.4774(3) 0.0388(7) Uani 1 1 d . . . . .
H17 H -0.039118 0.087493 0.437935 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8834(4) 0.6043(2) -0.1087(2) 0.0338(6) Uani 1 1 d . . . . .
H18A H 0.869352 0.684635 -0.122017 0.051 Uiso 1 1 calc R U . . .
H18B H 0.885477 0.580438 -0.178536 0.051 Uiso 1 1 calc R U . . .
H18C H 0.985929 0.589822 -0.093934 0.051 Uiso 1 1 calc R U . . .
C19 C 0.8111(4) 1.0822(3) 0.0586(3) 0.0435(7) Uani 1 1 d . . . . .
H19 H 0.797911 1.148067 0.004846 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2950(4) 0.7078(3) 0.6690(3) 0.0422(7) Uani 1 1 d . . . . .
H20 H 0.223827 0.700835 0.747190 0.051 Uiso 1 1 calc R U . . .
C21 C 0.8993(4) 0.9922(3) 0.2167(3) 0.0460(8) Uani 1 1 d . . . . .
H21 H 0.945601 0.995121 0.275236 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5205(4) 0.8056(3) 0.5014(3) 0.0470(8) Uani 1 1 d . . . . .
H22 H 0.603853 0.865436 0.464165 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4162(4) 0.7959(3) 0.6152(3) 0.0464(8) Uani 1 1 d . . . . .
H23 H 0.427494 0.849156 0.656128 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8829(4) 1.0894(3) 0.1397(3) 0.0478(8) Uani 1 1 d . . . . .
H24 H 0.920737 1.160228 0.142657 0.057 Uiso 1 1 calc R U . . .
C25 C -0.3667(6) 0.0277(4) 0.7494(4) 0.0718(12) Uani 1 1 d . . . . .
H25A H -0.441684 0.086636 0.748075 0.108 Uiso 1 1 calc R U . . .
H25B H -0.310498 0.032024 0.804805 0.108 Uiso 1 1 calc R U . . .
H25C H -0.427899 -0.045863 0.774486 0.108 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 2.3125(7) . ?
Pd1 Cl2 2.3171(7) . ?
Pd1 N2 2.112(2) . ?
Pd1 C1 1.952(3) . ?
N1 C1 1.363(3) . ?
N1 C6 1.397(3) . ?
N1 C10 1.420(3) . ?
N2 C13 1.344(4) . ?
N2 C14 1.337(4) . ?
N3 C3 1.340(4) . ?
N3 C5 1.337(4) . ?
N4 C1 1.339(3) . ?
N4 C9 1.384(3) . ?
N4 C18 1.457(3) . ?
N5 C3 1.348(4) . ?
N5 C10 1.324(4) . ?
N6 C5 1.349(4) . ?
N6 C10 1.317(4) . ?
O1 C11 1.345(4) . ?
O1 C25 1.431(5) . ?
C2 C3 1.469(4) . ?
C2 C7 1.392(4) . ?
C2 C12 1.396(4) . ?
C4 C5 1.475(4) . ?
C4 C15 1.392(4) . ?
C4 C16 1.400(4) . ?
C6 H6 0.9500 . ?
C6 C9 1.337(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C11 1.390(4) . ?
C9 H9 0.9500 . ?
C11 C17 1.396(4) . ?
C12 H12 0.9500 . ?
C12 C17 1.376(4) . ?
C13 H13 0.9500 . ?
C13 C21 1.380(4) . ?
C14 H14 0.9500 . ?
C14 C19 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C22 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C20 1.378(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C24 1.371(5) . ?
C20 H20 0.9500 . ?
C20 C23 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C24 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 173.90(3) . . ?
N2 Pd1 Cl1 91.43(6) . . ?
N2 Pd1 Cl2 92.50(6) . . ?
C1 Pd1 Cl1 87.32(8) . . ?
C1 Pd1 Cl2 88.62(8) . . ?
C1 Pd1 N2 177.84(9) . . ?
C1 N1 C6 110.1(2) . . ?
C1 N1 C10 126.5(2) . . ?
C6 N1 C10 123.4(2) . . ?
C13 N2 Pd1 120.64(19) . . ?
C14 N2 Pd1 121.0(2) . . ?
C14 N2 C13 118.1(3) . . ?
C5 N3 C3 115.8(2) . . ?
C1 N4 C9 111.3(2) . . ?
C1 N4 C18 124.7(2) . . ?
C9 N4 C18 124.1(2) . . ?
C10 N5 C3 113.8(2) . . ?
C10 N6 C5 113.4(2) . . ?
C11 O1 C25 117.6(3) . . ?
N1 C1 Pd1 129.21(19) . . ?
N4 C1 Pd1 125.8(2) . . ?
N4 C1 N1 104.9(2) . . ?
C7 C2 C3 121.0(3) . . ?
C7 C2 C12 118.7(3) . . ?
C12 C2 C3 120.3(3) . . ?
N3 C3 N5 124.1(3) . . ?
N3 C3 C2 118.5(2) . . ?
N5 C3 C2 117.4(3) . . ?
C15 C4 C5 120.4(3) . . ?
C15 C4 C16 119.3(3) . . ?
C16 C4 C5 120.3(3) . . ?
N3 C5 N6 124.7(3) . . ?
N3 C5 C4 117.7(2) . . ?
N6 C5 C4 117.6(2) . . ?
N1 C6 H6 126.7 . . ?
C9 C6 N1 106.6(2) . . ?
C9 C6 H6 126.7 . . ?
C2 C7 H7 119.4 . . ?
C8 C7 C2 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C11 119.4(3) . . ?
C11 C8 H8 120.3 . . ?
N4 C9 H9 126.5 . . ?
C6 C9 N4 107.1(2) . . ?
C6 C9 H9 126.5 . . ?
N5 C10 N1 114.2(2) . . ?
N6 C10 N1 117.6(2) . . ?
N6 C10 N5 128.2(2) . . ?
O1 C11 C8 125.8(3) . . ?
O1 C11 C17 114.3(3) . . ?
C8 C11 C17 119.9(3) . . ?
C2 C12 H12 119.7 . . ?
C17 C12 C2 120.7(3) . . ?
C17 C12 H12 119.7 . . ?
N2 C13 H13 118.9 . . ?
N2 C13 C21 122.2(3) . . ?
C21 C13 H13 118.9 . . ?
N2 C14 H14 118.8 . . ?
N2 C14 C19 122.4(3) . . ?
C19 C14 H14 118.8 . . ?
C4 C15 H15 119.7 . . ?
C22 C15 C4 120.5(3) . . ?
C22 C15 H15 119.7 . . ?
C4 C16 H16 120.1 . . ?
C20 C16 C4 119.7(3) . . ?
C20 C16 H16 120.1 . . ?
C11 C17 H17 119.9 . . ?
C12 C17 C11 120.1(3) . . ?
C12 C17 H17 119.9 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19 120.4 . . ?
C24 C19 C14 119.2(3) . . ?
C24 C19 H19 120.4 . . ?
C16 C20 H20 119.6 . . ?
C16 C20 C23 120.9(3) . . ?
C23 C20 H20 119.6 . . ?
C13 C21 H21 120.4 . . ?
C24 C21 C13 119.1(3) . . ?
C24 C21 H21 120.4 . . ?
C15 C22 H22 120.0 . . ?
C15 C22 C23 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C20 C23 H23 120.3 . . ?
C22 C23 C20 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C19 C24 C21 118.9(3) . . ?
C19 C24 H24 120.6 . . ?
C21 C24 H24 120.6 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N2 C13 C21 175.0(2) . . . . ?
Pd1 N2 C14 C19 -173.2(2) . . . . ?
N1 C6 C9 N4 -0.3(3) . . . . ?
N2 C13 C21 C24 -1.8(5) . . . . ?
N2 C14 C19 C24 -1.6(5) . . . . ?
O1 C11 C17 C12 -176.7(3) . . . . ?
C1 N1 C6 C9 0.4(3) . . . . ?
C1 N1 C10 N5 168.6(2) . . . . ?
C1 N1 C10 N6 -13.1(4) . . . . ?
C1 N4 C9 C6 0.0(3) . . . . ?
C2 C7 C8 C11 0.0(4) . . . . ?
C2 C12 C17 C11 -1.0(5) . . . . ?
C3 N3 C5 N6 -1.0(4) . . . . ?
C3 N3 C5 C4 -179.4(2) . . . . ?
C3 N5 C10 N1 176.1(2) . . . . ?
C3 N5 C10 N6 -2.0(4) . . . . ?
C3 C2 C7 C8 -178.2(3) . . . . ?
C3 C2 C12 C17 178.7(3) . . . . ?
C4 C15 C22 C23 0.6(5) . . . . ?
C4 C16 C20 C23 -0.4(5) . . . . ?
C5 N3 C3 N5 -1.0(4) . . . . ?
C5 N3 C3 C2 178.2(2) . . . . ?
C5 N6 C10 N1 -177.7(2) . . . . ?
C5 N6 C10 N5 0.3(4) . . . . ?
C5 C4 C15 C22 178.8(3) . . . . ?
C5 C4 C16 C20 -179.0(3) . . . . ?
C6 N1 C1 Pd1 178.68(19) . . . . ?
C6 N1 C1 N4 -0.4(3) . . . . ?
C6 N1 C10 N5 -13.0(4) . . . . ?
C6 N1 C10 N6 165.4(2) . . . . ?
C7 C2 C3 N3 4.1(4) . . . . ?
C7 C2 C3 N5 -176.7(2) . . . . ?
C7 C2 C12 C17 0.4(4) . . . . ?
C7 C8 C11 O1 176.9(3) . . . . ?
C7 C8 C11 C17 -0.5(4) . . . . ?
C8 C11 C17 C12 1.0(5) . . . . ?
C9 N4 C1 Pd1 -178.89(19) . . . . ?
C9 N4 C1 N1 0.2(3) . . . . ?
C10 N1 C1 Pd1 -2.7(4) . . . . ?
C10 N1 C1 N4 178.2(2) . . . . ?
C10 N1 C6 C9 -178.2(2) . . . . ?
C10 N5 C3 N3 2.3(4) . . . . ?
C10 N5 C3 C2 -176.9(2) . . . . ?
C10 N6 C5 N3 1.3(4) . . . . ?
C10 N6 C5 C4 179.7(2) . . . . ?
C12 C2 C3 N3 -174.1(2) . . . . ?
C12 C2 C3 N5 5.1(4) . . . . ?
C12 C2 C7 C8 0.1(4) . . . . ?
C13 N2 C14 C19 1.7(4) . . . . ?
C13 C21 C24 C19 1.9(5) . . . . ?
C14 N2 C13 C21 0.0(4) . . . . ?
C14 C19 C24 C21 -0.3(5) . . . . ?
C15 C4 C5 N3 -178.1(3) . . . . ?
C15 C4 C5 N6 3.4(4) . . . . ?
C15 C4 C16 C20 1.2(4) . . . . ?
C15 C22 C23 C20 0.2(5) . . . . ?
C16 C4 C5 N3 2.1(4) . . . . ?
C16 C4 C5 N6 -176.4(2) . . . . ?
C16 C4 C15 C22 -1.4(5) . . . . ?
C16 C20 C23 C22 -0.4(5) . . . . ?
C18 N4 C1 Pd1 0.3(4) . . . . ?
C18 N4 C1 N1 179.4(2) . . . . ?
C18 N4 C9 C6 -179.2(3) . . . . ?
C25 O1 C11 C8 1.1(5) . . . . ?
C25 O1 C11 C17 178.7(3) . . . . ?

_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_s_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2005202'
loop_
_audit_author_name
_audit_author_address
'organic metal Pd complex'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2020-05-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H14 Cl N6 O2 Pd, F6 P'
_chemical_formula_sum            'C11 H14 Cl F6 N6 O2 P Pd'
_chemical_formula_weight         549.10
_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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.8588(10)
_cell_length_b                   23.213(3)
_cell_length_c                   10.2891(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.435(4)
_cell_angle_gamma                90
_cell_volume                     1825.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    153.0
_cell_measurement_theta_max      26.410
_cell_measurement_theta_min      2.688
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1348 before and 0.0441 after correction.
The Ratio of minimum to maximum transmission is 0.8049.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21961
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.687
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3577
_reflns_number_total             3721
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.695
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.118
_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)+(0.0389P)²+6.3118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_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
Pd01 Pd 0.46070(3) 0.56808(2) 0.56057(3) 0.01910(10) Uani 1 1 d . . . . .
Cl1 Cl 0.17575(11) 0.54282(4) 0.48495(10) 0.0299(2) Uani 1 1 d . . . . .
O1 O 1.2117(3) 0.60518(12) 0.8455(3) 0.0280(6) Uani 1 1 d . . . . .
O2 O 0.7656(4) 0.65479(12) 0.4971(3) 0.0294(6) Uani 1 1 d . . . . .
N1 N 0.7210(4) 0.58707(12) 0.6425(3) 0.0189(6) Uani 1 1 d . . . . .
N2 N 0.6841(4) 0.51562(12) 0.7852(3) 0.0188(6) Uani 1 1 d . . . . .
N3 N 0.9922(4) 0.63498(13) 0.6733(3) 0.0222(6) Uani 1 1 d . . . . .
N4 N 0.4159(4) 0.62692(15) 0.4088(3) 0.0294(7) Uani 1 1 d . . . . .
N5 N 0.9596(4) 0.55708(13) 0.8166(3) 0.0207(6) Uani 1 1 d . . . . .
N6 N 0.4379(4) 0.47458(13) 0.7754(3) 0.0224(6) Uani 1 1 d . . . . .
C1 C 0.8307(5) 0.62570(15) 0.6070(3) 0.0206(7) Uani 1 1 d . . . . .
C2 C 0.5130(4) 0.51381(15) 0.7135(3) 0.0204(7) Uani 1 1 d . . . . .
C3 C 0.7978(5) 0.55485(14) 0.7480(3) 0.0190(7) Uani 1 1 d . . . . .
C4 C 1.0500(5) 0.59976(15) 0.7752(4) 0.0211(7) Uani 1 1 d . . . . .
C5 C 0.5595(5) 0.45140(16) 0.8845(4) 0.0256(7) Uani 1 1 d . . . . .
H5 H 0.536615 0.422549 0.943716 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3759(5) 0.66005(17) 0.3254(4) 0.0275(8) Uani 1 1 d . . . . .
C7 C 0.7140(5) 0.47723(16) 0.8906(4) 0.0255(8) Uani 1 1 d . . . . .
H7 H 0.821151 0.470529 0.953923 0.031 Uiso 1 1 calc R U . . .
C8 C 1.3114(5) 0.65348(19) 0.8114(5) 0.0359(9) Uani 1 1 d . . . . .
H8A H 1.322557 0.649374 0.718941 0.054 Uiso 1 1 calc R U . . .
H8B H 1.428019 0.653991 0.871615 0.054 Uiso 1 1 calc R U . . .
H8C H 1.250620 0.689574 0.820675 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3292(6) 0.70181(19) 0.2196(4) 0.0346(9) Uani 1 1 d . . . . .
H9A H 0.296163 0.681858 0.133443 0.052 Uiso 1 1 calc R U . . .
H9B H 0.429350 0.727063 0.220330 0.052 Uiso 1 1 calc R U . . .
H9C H 0.230284 0.724908 0.232941 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2557(5) 0.45448(18) 0.7407(4) 0.0316(9) Uani 1 1 d . . . . .
H10A H 0.190587 0.475726 0.662512 0.047 Uiso 1 1 calc R U . . .
H10B H 0.201882 0.461073 0.816268 0.047 Uiso 1 1 calc R U . . .
H10C H 0.253080 0.413228 0.720027 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8887(6) 0.69179(18) 0.4476(4) 0.0352(9) Uani 1 1 d . . . . .
H11A H 0.827523 0.710724 0.364813 0.053 Uiso 1 1 calc R U . . .
H11B H 0.984536 0.668261 0.430202 0.053 Uiso 1 1 calc R U . . .
H11C H 0.936174 0.721047 0.514992 0.053 Uiso 1 1 calc R U . . .
P1 P 0.81821(13) 0.68731(5) 1.03108(10) 0.0295(2) Uani 1 1 d . . . . .
F1 F 0.6711(4) 0.68025(14) 1.1146(3) 0.0543(8) Uani 1 1 d . . . . .
F2 F 0.9468(4) 0.64729(15) 1.1345(4) 0.0637(9) Uani 1 1 d . . . . .
F3 F 0.9628(4) 0.69295(18) 0.9481(3) 0.0670(10) Uani 1 1 d . . . . .
F4 F 0.8948(4) 0.74096(15) 1.1178(4) 0.0692(10) Uani 1 1 d . . . . .
F5 F 0.7376(4) 0.62992(17) 0.9529(4) 0.0802(13) Uani 1 1 d . . . . .
F6 F 0.6862(4) 0.72657(18) 0.9297(4) 0.0740(11) 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
Pd01 Cl1 2.2703(10) . ?
Pd01 N1 2.071(3) . ?
Pd01 N4 2.042(3) . ?
Pd01 C2 1.983(4) . ?
O1 C4 1.314(4) . ?
O1 C8 1.456(5) . ?
O2 C1 1.315(4) . ?
O2 C11 1.470(5) . ?
N1 C1 1.352(5) . ?
N1 C3 1.340(4) . ?
N2 C2 1.376(4) . ?
N2 C3 1.390(4) . ?
N2 C7 1.381(5) . ?
N3 C1 1.311(5) . ?
N3 C4 1.324(5) . ?
N4 C6 1.141(5) . ?
N5 C3 1.304(5) . ?
N5 C4 1.345(5) . ?
N6 C2 1.326(5) . ?
N6 C5 1.402(5) . ?
N6 C10 1.469(5) . ?
C5 H5 0.9500 . ?
C5 C7 1.343(5) . ?
C6 C9 1.440(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
P1 F1 1.601(3) . ?
P1 F2 1.586(3) . ?
P1 F3 1.577(3) . ?
P1 F4 1.568(3) . ?
P1 F5 1.608(3) . ?
P1 F6 1.579(3) . ?

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 Pd01 Cl1 175.49(8) . . ?
N4 Pd01 Cl1 85.97(10) . . ?
N4 Pd01 N1 98.48(12) . . ?
C2 Pd01 Cl1 96.54(10) . . ?
C2 Pd01 N1 78.99(13) . . ?
C2 Pd01 N4 177.02(14) . . ?
C4 O1 C8 116.5(3) . . ?
C1 O2 C11 116.2(3) . . ?
C1 N1 Pd01 131.5(2) . . ?
C3 N1 Pd01 115.3(2) . . ?
C3 N1 C1 113.2(3) . . ?
C2 N2 C3 118.9(3) . . ?
C2 N2 C7 111.6(3) . . ?
C7 N2 C3 129.5(3) . . ?
C1 N3 C4 115.0(3) . . ?
C6 N4 Pd01 173.9(3) . . ?
C3 N5 C4 112.2(3) . . ?
C2 N6 C5 110.6(3) . . ?
C2 N6 C10 128.2(3) . . ?
C5 N6 C10 121.2(3) . . ?
O2 C1 N1 115.3(3) . . ?
N3 C1 O2 120.0(3) . . ?
N3 C1 N1 124.7(3) . . ?
N2 C2 Pd01 113.7(2) . . ?
N6 C2 Pd01 141.6(3) . . ?
N6 C2 N2 104.6(3) . . ?
N1 C3 N2 113.0(3) . . ?
N5 C3 N1 128.0(3) . . ?
N5 C3 N2 119.0(3) . . ?
O1 C4 N3 119.1(3) . . ?
O1 C4 N5 114.2(3) . . ?
N3 C4 N5 126.6(3) . . ?
N6 C5 H5 126.1 . . ?
C7 C5 N6 107.9(3) . . ?
C7 C5 H5 126.1 . . ?
N4 C6 C9 178.8(4) . . ?
N2 C7 H7 127.3 . . ?
C5 C7 N2 105.3(3) . . ?
C5 C7 H7 127.3 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F1 P1 F5 86.2(2) . . ?
F2 P1 F1 90.42(18) . . ?
F2 P1 F5 88.0(2) . . ?
F3 P1 F1 178.9(2) . . ?
F3 P1 F2 89.13(18) . . ?
F3 P1 F5 92.7(2) . . ?
F3 P1 F6 92.28(18) . . ?
F4 P1 F1 90.33(18) . . ?
F4 P1 F2 89.0(2) . . ?
F4 P1 F3 90.7(2) . . ?
F4 P1 F5 175.5(2) . . ?
F4 P1 F6 91.4(2) . . ?
F6 P1 F1 88.17(17) . . ?
F6 P1 F2 178.53(19) . . ?
F6 P1 F5 91.5(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
Pd01 N1 C1 O2 -4.0(5) . . . . ?
Pd01 N1 C1 N3 176.4(3) . . . . ?
Pd01 N1 C3 N2 -2.1(4) . . . . ?
Pd01 N1 C3 N5 178.8(3) . . . . ?
N6 C5 C7 N2 0.0(4) . . . . ?
C1 N1 C3 N2 179.3(3) . . . . ?
C1 N1 C3 N5 0.3(5) . . . . ?
C1 N3 C4 O1 178.6(3) . . . . ?
C1 N3 C4 N5 -1.0(5) . . . . ?
C2 N2 C3 N1 0.1(4) . . . . ?
C2 N2 C3 N5 179.3(3) . . . . ?
C2 N2 C7 C5 -0.2(4) . . . . ?
C2 N6 C5 C7 0.3(4) . . . . ?
C3 N1 C1 O2 174.3(3) . . . . ?
C3 N1 C1 N3 -5.3(5) . . . . ?
C3 N2 C2 Pd01 2.0(4) . . . . ?
C3 N2 C2 N6 -177.6(3) . . . . ?
C3 N2 C7 C5 177.4(3) . . . . ?
C3 N5 C4 O1 177.2(3) . . . . ?
C3 N5 C4 N3 -3.2(5) . . . . ?
C4 N3 C1 O2 -173.9(3) . . . . ?
C4 N3 C1 N1 5.7(5) . . . . ?
C4 N5 C3 N1 3.6(5) . . . . ?
C4 N5 C3 N2 -175.4(3) . . . . ?
C5 N6 C2 Pd01 -179.7(3) . . . . ?
C5 N6 C2 N2 -0.3(4) . . . . ?
C7 N2 C2 Pd01 179.9(2) . . . . ?
C7 N2 C2 N6 0.3(4) . . . . ?
C7 N2 C3 N1 -177.4(3) . . . . ?
C7 N2 C3 N5 1.8(5) . . . . ?
C8 O1 C4 N3 4.9(5) . . . . ?
C8 O1 C4 N5 -175.5(3) . . . . ?
C10 N6 C2 Pd01 1.5(7) . . . . ?
C10 N6 C2 N2 -179.1(3) . . . . ?
C10 N6 C5 C7 179.1(3) . . . . ?
C11 O2 C1 N1 -172.8(3) . . . . ?
C11 O2 C1 N3 6.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
