# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20170923pdcldabdohcl2_100k_00m
_database_code_depnum_ccdc_archive 'CCDC 2038345'
loop_
_audit_author_name
_audit_author_address
'Masanori Wakizaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H24 Cl3 N4 O4 Pd'
_chemical_formula_weight         453.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.3546(18)
_cell_length_b                   4.9468(4)
_cell_length_c                   7.1164(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.900(2)
_cell_angle_gamma                90
_cell_volume                     772.76(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2696
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      34.12

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_F_000             458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.736
_shelx_estimated_absorpt_T_min   0.432
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction.
wR2(int) was 0.0517 before and 0.0448 after correction.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4273
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         34.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             2683
_reflns_number_gt                2502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_max     0.697
_reflns_Friedel_fraction_full    0.885

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+1.6639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         2683
_refine_ls_number_parameters     94
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.61385(2) 0.500000 0.00403(7) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.1137(9) 0.500000 0.00718(17) Uani 1 2 d S T P . .
N1 N 0.43393(10) 0.615(2) 0.6645(3) 0.0076(4) Uani 1 1 d . . . . .
H1 H 0.432472 0.451228 0.721047 0.009 Uiso 1 1 calc R U . . .
H2 H 0.442858 0.742398 0.758148 0.009 Uiso 1 1 calc R U . . .
N2 N 0.42711(11) 0.6094(19) 0.2760(3) 0.0079(5) Uani 1 1 d . . . . .
H3 H 0.422427 0.775229 0.219831 0.010 Uiso 1 1 calc R U . . .
H4 H 0.433693 0.486876 0.186724 0.010 Uiso 1 1 calc R U . . .
C1 C 0.32037(15) 0.603(3) 0.6387(5) 0.0216(9) Uani 1 1 d . . . . .
H5 H 0.328230 0.678339 0.770018 0.026 Uiso 1 1 calc R U . . .
H6 H 0.282330 0.685214 0.567964 0.026 Uiso 1 1 calc R U . . .
C2 C 0.37314(16) 0.6777(7) 0.5397(5) 0.0097(8) Uani 1 1 d . . . . .
H7 H 0.371246 0.876730 0.514810 0.012 Uiso 1 1 calc R U . . .
C3 C 0.37056(16) 0.5351(8) 0.3503(5) 0.0096(7) Uani 1 1 d . . . . .
H8 H 0.371674 0.335947 0.374935 0.012 Uiso 1 1 calc R U . . .
C4 C 0.31326(15) 0.597(2) 0.2029(5) 0.0177(11) Uani 1 1 d . . . . .
H9 H 0.317121 0.517529 0.078053 0.021 Uiso 1 1 calc R U . . .
H10 H 0.277561 0.513210 0.243781 0.021 Uiso 1 1 calc R U . . .
O1 O 0.31262(15) 0.3184(9) 0.6481(6) 0.0397(12) Uani 1 1 d . . . . .
H11 H 0.335322 0.257688 0.746735 0.060 Uiso 1 1 calc R U . . .
O2 O 0.30391(15) 0.8851(9) 0.1820(5) 0.0297(8) Uani 1 1 d . . . . .
H12 H 0.316755 0.939035 0.084922 0.045 Uiso 1 1 calc R U . . .
Cl2 Cl 0.41621(4) 0.1136(7) 0.96396(11) 0.0228(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.051(2) 2_656 ?
Pd1 N1 2.051(2) . ?
Pd1 N2 2.053(2) . ?
Pd1 N2 2.053(2) 2_656 ?
Pd1 Cl1 2.473(5) 1_565 ?
Pd1 Cl1 2.474(5) . ?
N1 C2 1.508(5) . ?
N1 H1 0.9100 . ?
N1 H2 0.9100 . ?
N2 C3 1.505(5) . ?
N2 H3 0.9100 . ?
N2 H4 0.9100 . ?
C1 O1 1.422(14) . ?
C1 C2 1.529(6) . ?
C1 H5 0.9900 . ?
C1 H6 0.9900 . ?
C2 C3 1.513(5) . ?
C2 H7 1.0000 . ?
C3 C4 1.525(5) . ?
C3 H8 1.0000 . ?
C4 O2 1.445(13) . ?
C4 H9 0.9900 . ?
C4 H10 0.9900 . ?
O1 H11 0.8400 . ?
O2 H12 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N1 179.6(6) 2_656 . ?
N1 Pd1 N2 96.22(9) 2_656 . ?
N1 Pd1 N2 83.78(9) . . ?
N1 Pd1 N2 83.78(9) 2_656 2_656 ?
N1 Pd1 N2 96.23(9) . 2_656 ?
N2 Pd1 N2 178.8(5) . 2_656 ?
N1 Pd1 Cl1 89.8(3) 2_656 1_565 ?
N1 Pd1 Cl1 89.8(3) . 1_565 ?
N2 Pd1 Cl1 90.6(3) . 1_565 ?
N2 Pd1 Cl1 90.6(3) 2_656 1_565 ?
N1 Pd1 Cl1 90.2(3) 2_656 . ?
N1 Pd1 Cl1 90.2(3) . . ?
N2 Pd1 Cl1 89.4(3) . . ?
N2 Pd1 Cl1 89.4(3) 2_656 . ?
Cl1 Pd1 Cl1 180.0 1_565 . ?
Pd1 Cl1 Pd1 180.0 1_545 . ?
C2 N1 Pd1 109.3(2) . . ?
C2 N1 H1 109.8 . . ?
Pd1 N1 H1 109.8 . . ?
C2 N1 H2 109.8 . . ?
Pd1 N1 H2 109.8 . . ?
H1 N1 H2 108.3 . . ?
C3 N2 Pd1 109.0(2) . . ?
C3 N2 H3 109.9 . . ?
Pd1 N2 H3 109.9 . . ?
C3 N2 H4 109.9 . . ?
Pd1 N2 H4 109.9 . . ?
H3 N2 H4 108.3 . . ?
O1 C1 C2 111.8(6) . . ?
O1 C1 H5 109.2 . . ?
C2 C1 H5 109.2 . . ?
O1 C1 H6 109.2 . . ?
C2 C1 H6 109.2 . . ?
H5 C1 H6 107.9 . . ?
N1 C2 C3 107.9(3) . . ?
N1 C2 C1 111.5(3) . . ?
C3 C2 C1 113.3(4) . . ?
N1 C2 H7 108.0 . . ?
C3 C2 H7 108.0 . . ?
C1 C2 H7 108.0 . . ?
N2 C3 C2 107.8(3) . . ?
N2 C3 C4 111.2(3) . . ?
C2 C3 C4 113.9(4) . . ?
N2 C3 H8 107.9 . . ?
C2 C3 H8 107.9 . . ?
C4 C3 H8 107.9 . . ?
O2 C4 C3 110.8(6) . . ?
O2 C4 H9 109.5 . . ?
C3 C4 H9 109.5 . . ?
O2 C4 H10 109.5 . . ?
C3 C4 H10 109.5 . . ?
H9 C4 H10 108.1 . . ?
C1 O1 H11 109.5 . . ?
C4 O2 H12 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 N1 C2 C3 38.6(6) . . . . ?
Pd1 N1 C2 C1 163.6(5) . . . . ?
O1 C1 C2 N1 -72.3(6) . . . . ?
O1 C1 C2 C3 49.7(4) . . . . ?
Pd1 N2 C3 C2 40.2(5) . . . . ?
Pd1 N2 C3 C4 165.7(5) . . . . ?
N1 C2 C3 N2 -51.8(5) . . . . ?
C1 C2 C3 N2 -175.8(6) . . . . ?
N1 C2 C3 C4 -175.7(6) . . . . ?
C1 C2 C3 C4 60.3(6) . . . . ?
N2 C3 C4 O2 -70.5(5) . . . . ?
C2 C3 C4 O2 51.6(4) . . . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.157

####################################################################### 
# 
# 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_20170925pdcldabdohcl2_350k_00m
_database_code_depnum_ccdc_archive 'CCDC 2038346'
loop_
_audit_author_name
_audit_author_address
'Masanori Wakizaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H24 Cl3 N4 O4 Pd'
_chemical_formula_weight         453.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.478(2)
_cell_length_b                   4.9692(5)
_cell_length_c                   7.1793(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.158(2)
_cell_angle_gamma                90
_cell_volume                     786.76(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1913
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      28.88

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_F_000             458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.706
_shelx_estimated_absorpt_T_min   0.438
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction.
wR2(int) was 0.0750 before and 0.0482 after correction.
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3349
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.847
_diffrn_reflns_theta_max         29.236
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             1966
_reflns_number_gt                1844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.673
_reflns_Friedel_fraction_max     0.836
_reflns_Friedel_fraction_full    0.905

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+0.0131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 667 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         1966
_refine_ls_number_parameters     94
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.60663(2) 0.500000 0.01353(13) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.1074(14) 0.500000 0.0229(3) Uani 1 2 d S T P . .
N1 N 0.56601(13) 0.608(3) 0.3395(4) 0.0191(8) Uani 1 1 d . . . . .
H1 H 0.567635 0.447861 0.285327 0.023 Uiso 1 1 calc R U . . .
H2 H 0.557328 0.730922 0.248052 0.023 Uiso 1 1 calc R U . . .
N2 N 0.57223(14) 0.603(3) 0.7233(5) 0.0203(7) Uani 1 1 d . . . . .
H3 H 0.576253 0.763573 0.778773 0.024 Uiso 1 1 calc R U . . .
H4 H 0.565857 0.481962 0.808945 0.024 Uiso 1 1 calc R U . . .
C1 C 0.6789(2) 0.596(3) 0.3663(8) 0.0358(14) Uani 1 1 d . . . . .
H5 H 0.671160 0.669927 0.238711 0.043 Uiso 1 1 calc R U . . .
H6 H 0.716201 0.675520 0.435133 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6267(2) 0.6718(9) 0.4647(7) 0.0226(14) Uani 1 1 d . . . . .
H7 H 0.628455 0.866409 0.487398 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6290(2) 0.5331(10) 0.6532(7) 0.0243(13) Uani 1 1 d . . . . .
H8 H 0.628847 0.338527 0.630956 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6856(2) 0.601(4) 0.7997(7) 0.0385(13) Uani 1 1 d . . . . .
H9 H 0.682203 0.521989 0.920859 0.046 Uiso 1 1 calc R U . . .
H10 H 0.720765 0.523181 0.760540 0.046 Uiso 1 1 calc R U . . .
O1 O 0.6861(2) 0.3142(11) 0.3571(7) 0.0525(14) Uani 1 1 d . . . . .
H11 H 0.660140 0.252798 0.271459 0.079 Uiso 1 1 calc R U . . .
O2 O 0.6937(3) 0.8842(13) 0.8217(8) 0.0650(16) Uani 1 1 d . . . . .
H12 H 0.680275 0.934865 0.914124 0.098 Uiso 1 1 calc R U . . .
Cl2 Cl 0.58360(6) 0.1066(11) 0.03667(17) 0.0452(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.049(3) 2_656 ?
Pd1 N2 2.049(3) . ?
Pd1 N1 2.047(3) 2_656 ?
Pd1 N1 2.047(3) . ?
Pd1 Cl1 2.481(7) . ?
Pd1 Cl1 2.488(7) 1_565 ?
N1 C2 1.514(6) . ?
N1 H1 0.8900 . ?
N1 H2 0.8900 . ?
N2 C3 1.500(6) . ?
N2 H3 0.8900 . ?
N2 H4 0.8900 . ?
C1 O1 1.415(18) . ?
C1 C2 1.529(7) . ?
C1 H5 0.9700 . ?
C1 H6 0.9700 . ?
C2 C3 1.510(7) . ?
C2 H7 0.9800 . ?
C3 C4 1.523(8) . ?
C3 H8 0.9800 . ?
C4 O2 1.425(19) . ?
C4 H9 0.9700 . ?
C4 H10 0.9700 . ?
O1 H11 0.8200 . ?
O2 H12 0.8200 . ?

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 N2 178.9(8) 2_656 . ?
N2 Pd1 N1 83.66(12) 2_656 2_656 ?
N2 Pd1 N1 96.34(12) . 2_656 ?
N2 Pd1 N1 96.34(12) 2_656 . ?
N2 Pd1 N1 83.66(12) . . ?
N1 Pd1 N1 179.6(7) 2_656 . ?
N2 Pd1 Cl1 89.4(4) 2_656 . ?
N2 Pd1 Cl1 89.4(4) . . ?
N1 Pd1 Cl1 90.2(4) 2_656 . ?
N1 Pd1 Cl1 90.2(4) . . ?
N2 Pd1 Cl1 90.6(4) 2_656 1_565 ?
N2 Pd1 Cl1 90.6(4) . 1_565 ?
N1 Pd1 Cl1 89.8(4) 2_656 1_565 ?
N1 Pd1 Cl1 89.8(4) . 1_565 ?
Cl1 Pd1 Cl1 180.0 . 1_565 ?
Pd1 Cl1 Pd1 180.0 . 1_545 ?
C2 N1 Pd1 109.5(3) . . ?
C2 N1 H1 109.8 . . ?
Pd1 N1 H1 109.8 . . ?
C2 N1 H2 109.8 . . ?
Pd1 N1 H2 109.8 . . ?
H1 N1 H2 108.2 . . ?
C3 N2 Pd1 109.6(3) . . ?
C3 N2 H3 109.7 . . ?
Pd1 N2 H3 109.7 . . ?
C3 N2 H4 109.7 . . ?
Pd1 N2 H4 109.7 . . ?
H3 N2 H4 108.2 . . ?
O1 C1 C2 111.6(8) . . ?
O1 C1 H5 109.3 . . ?
C2 C1 H5 109.3 . . ?
O1 C1 H6 109.3 . . ?
C2 C1 H6 109.3 . . ?
H5 C1 H6 108.0 . . ?
C3 C2 N1 107.9(5) . . ?
C3 C2 C1 113.9(5) . . ?
N1 C2 C1 111.0(5) . . ?
C3 C2 H7 107.9 . . ?
N1 C2 H7 107.9 . . ?
C1 C2 H7 107.9 . . ?
N2 C3 C2 108.2(5) . . ?
N2 C3 C4 111.6(5) . . ?
C2 C3 C4 113.4(6) . . ?
N2 C3 H8 107.8 . . ?
C2 C3 H8 107.8 . . ?
C4 C3 H8 107.8 . . ?
O2 C4 C3 111.5(9) . . ?
O2 C4 H9 109.3 . . ?
C3 C4 H9 109.3 . . ?
O2 C4 H10 109.3 . . ?
C3 C4 H10 109.3 . . ?
H9 C4 H10 108.0 . . ?
C1 O1 H11 109.5 . . ?
C4 O2 H12 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 N1 C2 C3 38.1(7) . . . . ?
Pd1 N1 C2 C1 163.6(7) . . . . ?
O1 C1 C2 C3 50.1(6) . . . . ?
O1 C1 C2 N1 -71.9(8) . . . . ?
Pd1 N2 C3 C2 39.1(8) . . . . ?
Pd1 N2 C3 C4 164.5(7) . . . . ?
N1 C2 C3 N2 -50.5(6) . . . . ?
C1 C2 C3 N2 -174.2(8) . . . . ?
N1 C2 C3 C4 -174.8(8) . . . . ?
C1 C2 C3 C4 61.4(8) . . . . ?
N2 C3 C4 O2 -69.7(8) . . . . ?
C2 C3 C4 O2 52.8(6) . . . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.108

