# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1525786'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H34 Cl4 N6 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C28 H38 Cl8 N6 Pd2'
_chemical_formula_weight         955.04

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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.6142(6)
_cell_length_b                   9.6671(7)
_cell_length_c                   10.4555(8)
_cell_angle_alpha                94.150(6)
_cell_angle_beta                 91.958(6)
_cell_angle_gamma                108.730(6)
_cell_volume                     916.18(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3165
_cell_measurement_theta_min      4.0220
_cell_measurement_theta_max      26.5250

_exptl_crystal_description       parallelpiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.594
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.76963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2413
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            6312
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.643
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3491
_reflns_number_gt                3235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+1.4785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3491
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.41395(2) 0.52184(2) 0.86019(2) 0.01333(7) Uani 1 1 d . . . . .
Cl1 Cl 0.59102(8) 0.67526(7) 1.01016(7) 0.02110(16) Uani 1 1 d . . . . .
Cl2 Cl 0.24426(8) 0.37257(7) 0.70767(7) 0.02013(15) Uani 1 1 d . . . . .
N1 N 0.5125(3) 0.7388(2) 0.6691(2) 0.0170(5) Uani 1 1 d . . . . .
C11 C 0.6055(3) 0.6643(3) 0.6035(3) 0.0215(6) Uani 1 1 d . . . . .
H11A H 0.6000 0.6756 0.5122 0.026 Uiso 1 1 calc R U . . .
H11B H 0.5678 0.5604 0.6147 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7647(3) 0.7243(3) 0.6540(3) 0.0224(6) Uani 1 1 d . . . . .
H12A H 0.8176 0.6633 0.6154 0.027 Uiso 1 1 calc R U . . .
H12B H 0.7690 0.7171 0.7460 0.027 Uiso 1 1 calc R U . . .
C13 C 0.8424(3) 0.8824(3) 0.6281(3) 0.0249(7) Uani 1 1 d . . . . .
H13A H 0.8324 0.8919 0.5369 0.030 Uiso 1 1 calc R U . . .
H13B H 0.7954 0.9451 0.6729 0.030 Uiso 1 1 calc R U . . .
C14 C 1.0044(3) 0.9330(4) 0.6712(3) 0.0288(7) Uani 1 1 d . . . . .
H14A H 1.0151 0.9186 0.7604 0.043 Uiso 1 1 calc R U . . .
H14B H 1.0475 1.0351 0.6592 0.043 Uiso 1 1 calc R U . . .
H14C H 1.0533 0.8773 0.6213 0.043 Uiso 1 1 calc R U . . .
N2 N 0.5114(3) 0.8676(3) 0.6321(2) 0.0194(5) Uani 1 1 d . . . . .
N3 N 0.4207(3) 0.9046(2) 0.7094(2) 0.0172(5) Uani 1 1 d . . . . .
C31 C 0.3965(3) 1.0451(3) 0.6940(3) 0.0231(6) Uani 1 1 d . . . . .
H31A H 0.4631 1.1202 0.7525 0.035 Uiso 1 1 calc R U . . .
H31B H 0.2970 1.0367 0.7119 0.035 Uiso 1 1 calc R U . . .
H31C H 0.4137 1.0703 0.6074 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3640(3) 0.8023(3) 0.7936(3) 0.0155(6) Uani 1 1 d . . . . .
C41 C 0.2541(3) 0.8103(3) 0.8851(3) 0.0165(6) Uani 1 1 d . . . . .
C42 C 0.1278(3) 0.6883(3) 0.8902(3) 0.0201(6) Uani 1 1 d . . . . .
H42 H 0.1162 0.6025 0.8385 0.024 Uiso 1 1 calc R U . . .
C43 C 0.0201(3) 0.6960(3) 0.9728(3) 0.0251(7) Uani 1 1 d . . . . .
H32 H -0.0637 0.6149 0.9762 0.030 Uiso 1 1 calc R U . . .
C44 C 0.0364(3) 0.8229(3) 1.0500(3) 0.0258(7) Uani 1 1 d . . . . .
H44 H -0.0367 0.8277 1.1045 0.031 Uiso 1 1 calc R U . . .
C45 C 0.1622(4) 0.9435(3) 1.0461(3) 0.0256(7) Uani 1 1 d . . . . .
H45 H 0.1730 1.0290 1.0982 0.031 Uiso 1 1 calc R U . . .
C46 C 0.2716(3) 0.9375(3) 0.9651(3) 0.0205(6) Uani 1 1 d . . . . .
H46 H 0.3565 1.0179 0.9641 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4254(3) 0.6927(3) 0.7677(3) 0.0151(5) Uani 1 1 d . . . . .
C1A C 0.1614(5) 0.6921(5) 0.3332(4) 0.0546(11) Uani 1 1 d . . . . .
H1A1 H 0.1870 0.7979 0.3357 0.066 Uiso 1 1 calc R U . . .
H1A2 H 0.0586 0.6496 0.3036 0.066 Uiso 1 1 calc R U . . .
Cl1A Cl 0.18421(12) 0.64366(12) 0.48831(10) 0.0511(3) Uani 1 1 d . . . . .
Cl2A Cl 0.26987(10) 0.63320(10) 0.22261(9) 0.0404(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 C5 1.948(3) . ?
Pd1 Cl2 2.2943(7) . ?
Pd1 Cl1 2.3272(7) . ?
Pd1 Cl1 2.4063(7) 2_667 ?
Cl1 Pd1 2.4063(7) 2_667 ?
N1 N2 1.333(3) . ?
N1 C5 1.360(3) . ?
N1 C11 1.474(3) . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.519(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.516(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N2 N3 1.323(3) . ?
N3 C4 1.365(3) . ?
N3 C31 1.468(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C4 C5 1.384(4) . ?
C4 C41 1.466(4) . ?
C41 C46 1.396(4) . ?
C41 C42 1.401(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(4) . ?
C43 H32 0.9300 . ?
C44 C45 1.388(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C1A Cl1A 1.746(4) . ?
C1A Cl2A 1.765(4) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?

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
C5 Pd1 Cl2 90.80(8) . . ?
C5 Pd1 Cl1 88.33(8) . . ?
Cl2 Pd1 Cl1 178.30(3) . . ?
C5 Pd1 Cl1 175.23(8) . 2_667 ?
Cl2 Pd1 Cl1 93.74(3) . 2_667 ?
Cl1 Pd1 Cl1 87.16(2) . 2_667 ?
Pd1 Cl1 Pd1 92.84(2) . 2_667 ?
N2 N1 C5 113.7(2) . . ?
N2 N1 C11 118.8(2) . . ?
C5 N1 C11 127.5(2) . . ?
N1 C11 C12 112.5(2) . . ?
N1 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 114.4(3) . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 112.2(3) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 N2 N1 103.7(2) . . ?
N2 N3 C4 112.6(2) . . ?
N2 N3 C31 117.3(2) . . ?
C4 N3 C31 130.1(2) . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C4 C5 105.9(2) . . ?
N3 C4 C41 124.4(2) . . ?
C5 C4 C41 129.6(2) . . ?
C46 C41 C42 119.6(3) . . ?
C46 C41 C4 121.4(2) . . ?
C42 C41 C4 119.0(2) . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H32 119.7 . . ?
C42 C43 H32 119.7 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
N1 C5 C4 104.1(2) . . ?
N1 C5 Pd1 125.9(2) . . ?
C4 C5 Pd1 129.6(2) . . ?
Cl1A C1A Cl2A 113.0(2) . . ?
Cl1A C1A H1A1 109.0 . . ?
Cl2A C1A H1A1 109.0 . . ?
Cl1A C1A H1A2 109.0 . . ?
Cl2A C1A H1A2 109.0 . . ?
H1A1 C1A H1A2 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N1 C11 C12 81.1(3) . . . . ?
C5 N1 C11 C12 -97.9(3) . . . . ?
N1 C11 C12 C13 -65.6(3) . . . . ?
C11 C12 C13 C14 -175.4(3) . . . . ?
C5 N1 N2 N3 -0.1(3) . . . . ?
C11 N1 N2 N3 -179.2(2) . . . . ?
N1 N2 N3 C4 -0.3(3) . . . . ?
N1 N2 N3 C31 179.3(2) . . . . ?
N2 N3 C4 C5 0.6(3) . . . . ?
C31 N3 C4 C5 -179.0(3) . . . . ?
N2 N3 C4 C41 -176.2(2) . . . . ?
C31 N3 C4 C41 4.2(5) . . . . ?
N3 C4 C41 C46 -49.4(4) . . . . ?
C5 C4 C41 C46 134.5(3) . . . . ?
N3 C4 C41 C42 129.4(3) . . . . ?
C5 C4 C41 C42 -46.6(4) . . . . ?
C46 C41 C42 C43 1.3(4) . . . . ?
C4 C41 C42 C43 -177.6(3) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C43 C44 C45 -0.7(5) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C44 C45 C46 C41 1.3(5) . . . . ?
C42 C41 C46 C45 -1.9(4) . . . . ?
C4 C41 C46 C45 176.9(3) . . . . ?
N2 N1 C5 C4 0.4(3) . . . . ?
C11 N1 C5 C4 179.5(3) . . . . ?
N2 N1 C5 Pd1 -173.01(19) . . . . ?
C11 N1 C5 Pd1 6.1(4) . . . . ?
N3 C4 C5 N1 -0.6(3) . . . . ?
C41 C4 C5 N1 176.0(3) . . . . ?
N3 C4 C5 Pd1 172.5(2) . . . . ?
C41 C4 C5 Pd1 -10.9(4) . . . . ?

_refine_diff_density_max         1.736
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1525787'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Cl4 N6 Pd2, 0.25 (H2 O)'
_chemical_formula_sum            'C36 H38.50 Cl4 N6 O0.25 Pd2'
_chemical_formula_weight         913.83

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'
Pd Pd 0.1215 3.9337 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'

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

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

_cell_length_a                   19.2313(4)
_cell_length_b                   9.34530(16)
_cell_length_c                   21.9179(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3939.14(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    13343
_cell_measurement_theta_min      4.0060
_cell_measurement_theta_max      75.3820

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    10.128
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.18053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            28475
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.034
_diffrn_reflns_theta_max         67.421
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3558
_reflns_number_gt                3289
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0338P)²+2.5747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3558
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.32652(2) 0.92666(2) 0.65657(2) 0.05226(9) Uani 1 1 d . . . . .
Cl1 Cl 0.43418(5) 1.01029(10) 0.63461(8) 0.1108(4) Uani 1 1 d . . . . .
Cl2 Cl 0.21829(4) 0.83979(7) 0.68409(4) 0.0659(2) Uani 1 1 d . . . . .
N1 N 0.37097(14) 0.6815(2) 0.57872(12) 0.0589(6) Uani 1 1 d . . . . .
C11 C 0.36083(18) 0.7465(3) 0.51936(15) 0.0619(8) Uani 1 1 d . . . . .
C12 C 0.41961(19) 0.7873(4) 0.48718(16) 0.0710(9) Uani 1 1 d . . . . .
C121 C 0.4920(2) 0.7715(5) 0.5128(2) 0.0943(12) Uani 1 1 d . . . . .
H12A H 0.4932 0.8083 0.5536 0.141 Uiso 1 1 calc R U . . .
H12B H 0.5242 0.8239 0.4878 0.141 Uiso 1 1 calc R U . . .
H12C H 0.5048 0.6722 0.5131 0.141 Uiso 1 1 calc R U . . .
C13 C 0.4088(2) 0.8422(4) 0.42888(18) 0.0816(10) Uani 1 1 d . . . . .
H13 H 0.4472 0.8713 0.4063 0.098 Uiso 1 1 calc R U . . .
C14 C 0.3441(2) 0.8551(4) 0.40344(18) 0.0801(10) Uani 1 1 d . . . . .
C141 C 0.3365(3) 0.9084(6) 0.3387(2) 0.1143(19) Uani 1 1 d . . . . .
H14A H 0.2982 0.8606 0.3194 0.171 Uiso 1 1 calc R U . . .
H14B H 0.3785 0.8888 0.3164 0.171 Uiso 1 1 calc R U . . .
H14C H 0.3281 1.0097 0.3390 0.171 Uiso 1 1 calc R U . . .
C15 C 0.2878(2) 0.8134(4) 0.43709(17) 0.0785(10) Uani 1 1 d . . . . .
H15 H 0.2437 0.8223 0.4202 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2943(2) 0.7581(4) 0.49579(17) 0.0692(8) Uani 1 1 d . . . . .
C161 C 0.2299(2) 0.7098(6) 0.5299(2) 0.1002(14) Uani 1 1 d . . . . .
H16A H 0.2433 0.6506 0.5637 0.150 Uiso 1 1 calc R U . . .
H16B H 0.2005 0.6561 0.5029 0.150 Uiso 1 1 calc R U . . .
H16C H 0.2052 0.7920 0.5446 0.150 Uiso 1 1 calc R U . . .
N2 N 0.39744(16) 0.5491(3) 0.57891(14) 0.0679(7) Uani 1 1 d . . . . .
N3 N 0.40274(15) 0.5187(3) 0.63739(14) 0.0638(7) Uani 1 1 d . . . . .
C31 C 0.4370(2) 0.3837(4) 0.65450(19) 0.0855(12) Uani 1 1 d . . . . .
H31A H 0.4030 0.3087 0.6565 0.128 Uiso 1 1 calc R U . . .
H31B H 0.4588 0.3945 0.6936 0.128 Uiso 1 1 calc R U . . .
H31C H 0.4715 0.3600 0.6245 0.128 Uiso 1 1 calc R U . . .
C4 C 0.38048(17) 0.6268(3) 0.67444(15) 0.0582(7) Uani 1 1 d . . . . .
C41 C 0.38107(17) 0.6198(3) 0.74114(15) 0.0600(7) Uani 1 1 d . . . . .
C42 C 0.4122(2) 0.7279(4) 0.77415(17) 0.0748(9) Uani 1 1 d . . . . .
H42 H 0.4321 0.8049 0.7538 0.090 Uiso 1 1 calc R U . . .
C43 C 0.4141(3) 0.7231(5) 0.8370(2) 0.0969(13) Uani 1 1 d . . . . .
H43 H 0.4357 0.7962 0.8586 0.116 Uiso 1 1 calc R U . . .
C44 C 0.3845(3) 0.6123(6) 0.8672(2) 0.1002(14) Uani 1 1 d . . . . .
H44 H 0.3865 0.6089 0.9096 0.120 Uiso 1 1 calc R U . . .
C45 C 0.3520(3) 0.5066(6) 0.8361(2) 0.1057(15) Uani 1 1 d . . . . .
H45 H 0.3309 0.4321 0.8572 0.127 Uiso 1 1 calc R U . . .
C46 C 0.3502(2) 0.5086(4) 0.77256(19) 0.0844(11) Uani 1 1 d . . . . .
H46 H 0.3281 0.4353 0.7514 0.101 Uiso 1 1 calc R U . . .
C5 C 0.35987(16) 0.7353(3) 0.63550(14) 0.0539(6) Uani 1 1 d . . . . .
O1WA O 0.5000 1.1661(15) 0.7500 0.097(5) Uani 0.25 2 d S T P . .
H1WA H 0.4866 1.1133 0.7213 0.116 Uiso 0.25 1 d R U P . .


_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 C5 1.955(3) . ?
Pd1 Cl1 2.2646(10) . ?
Pd1 Cl2 2.3141(8) . ?
Pd1 Cl2 2.4228(7) 2_575 ?
Pd1 Pd1 3.2468(4) 2_575 ?
Cl2 Pd1 2.4229(7) 2_575 ?
N1 N2 1.338(3) . ?
N1 C5 1.359(4) . ?
N1 C11 1.449(4) . ?
C11 C16 1.384(5) . ?
C11 C12 1.386(5) . ?
C12 C13 1.392(5) . ?
C12 C121 1.508(6) . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
C13 C14 1.369(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(6) . ?
C14 C141 1.512(5) . ?
C141 H14A 0.9600 . ?
C141 H14B 0.9600 . ?
C141 H14C 0.9600 . ?
C15 C16 1.392(5) . ?
C15 H15 0.9300 . ?
C16 C161 1.515(5) . ?
C161 H16A 0.9600 . ?
C161 H16B 0.9600 . ?
C161 H16C 0.9600 . ?
N2 N3 1.317(4) . ?
N3 C4 1.365(4) . ?
N3 C31 1.471(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C4 C5 1.383(4) . ?
C4 C41 1.463(5) . ?
C41 C42 1.379(5) . ?
C41 C46 1.381(5) . ?
C42 C43 1.378(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.355(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.354(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
O1WA H1WA 0.8399 . ?

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
C5 Pd1 Cl1 88.03(9) . . ?
C5 Pd1 Cl2 92.05(9) . . ?
Cl1 Pd1 Cl2 177.10(5) . . ?
C5 Pd1 Cl2 178.08(9) . 2_575 ?
Cl1 Pd1 Cl2 93.86(3) . 2_575 ?
Cl2 Pd1 Cl2 86.05(3) . 2_575 ?
C5 Pd1 Pd1 133.12(9) . 2_575 ?
Cl1 Pd1 Pd1 133.08(3) . 2_575 ?
Cl2 Pd1 Pd1 48.146(18) . 2_575 ?
Cl2 Pd1 Pd1 45.350(19) 2_575 2_575 ?
Pd1 Cl2 Pd1 86.50(2) . 2_575 ?
N2 N1 C5 113.5(3) . . ?
N2 N1 C11 116.2(3) . . ?
C5 N1 C11 130.3(2) . . ?
C16 C11 C12 122.9(3) . . ?
C16 C11 N1 119.5(3) . . ?
C12 C11 N1 117.6(3) . . ?
C11 C12 C13 116.5(4) . . ?
C11 C12 C121 122.5(3) . . ?
C13 C12 C121 121.0(4) . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C14 C13 C12 122.8(4) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 C141 121.7(4) . . ?
C13 C14 C141 120.0(4) . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C14 C15 C16 122.3(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C15 117.2(3) . . ?
C11 C16 C161 123.2(3) . . ?
C15 C16 C161 119.6(4) . . ?
C16 C161 H16A 109.5 . . ?
C16 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C16 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
N3 N2 N1 103.4(2) . . ?
N2 N3 C4 113.3(3) . . ?
N2 N3 C31 117.9(3) . . ?
C4 N3 C31 128.6(3) . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C4 C5 105.4(3) . . ?
N3 C4 C41 124.0(3) . . ?
C5 C4 C41 130.7(3) . . ?
C42 C41 C46 118.4(4) . . ?
C42 C41 C4 119.7(3) . . ?
C46 C41 C4 121.9(3) . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.3(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.8(4) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
N1 C5 C4 104.4(3) . . ?
N1 C5 Pd1 127.3(2) . . ?
C4 C5 Pd1 128.2(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
N2 N1 C11 C16 105.4(3) . . . . ?
C5 N1 C11 C16 -76.9(4) . . . . ?
N2 N1 C11 C12 -71.1(4) . . . . ?
C5 N1 C11 C12 106.6(4) . . . . ?
C16 C11 C12 C13 0.2(5) . . . . ?
N1 C11 C12 C13 176.5(3) . . . . ?
C16 C11 C12 C121 -178.7(4) . . . . ?
N1 C11 C12 C121 -2.4(5) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C121 C12 C13 C14 178.4(4) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C12 C13 C14 C141 -176.8(4) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C141 C14 C15 C16 177.0(4) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
N1 C11 C16 C15 -176.2(3) . . . . ?
C12 C11 C16 C161 178.2(4) . . . . ?
N1 C11 C16 C161 1.9(5) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C14 C15 C16 C161 -178.2(4) . . . . ?
C5 N1 N2 N3 0.3(4) . . . . ?
C11 N1 N2 N3 178.4(3) . . . . ?
N1 N2 N3 C4 0.1(4) . . . . ?
N1 N2 N3 C31 -174.1(3) . . . . ?
N2 N3 C4 C5 -0.5(4) . . . . ?
C31 N3 C4 C5 173.0(3) . . . . ?
N2 N3 C4 C41 -179.9(3) . . . . ?
C31 N3 C4 C41 -6.4(6) . . . . ?
N3 C4 C41 C42 127.8(4) . . . . ?
C5 C4 C41 C42 -51.4(5) . . . . ?
N3 C4 C41 C46 -53.3(5) . . . . ?
C5 C4 C41 C46 127.4(4) . . . . ?
C46 C41 C42 C43 1.8(6) . . . . ?
C4 C41 C42 C43 -179.3(4) . . . . ?
C41 C42 C43 C44 -0.8(7) . . . . ?
C42 C43 C44 C45 -0.9(8) . . . . ?
C43 C44 C45 C46 1.6(9) . . . . ?
C42 C41 C46 C45 -1.1(6) . . . . ?
C4 C41 C46 C45 -180.0(4) . . . . ?
C44 C45 C46 C41 -0.5(8) . . . . ?
N2 N1 C5 C4 -0.6(4) . . . . ?
C11 N1 C5 C4 -178.3(3) . . . . ?
N2 N1 C5 Pd1 176.7(2) . . . . ?
C11 N1 C5 Pd1 -1.0(5) . . . . ?
N3 C4 C5 N1 0.7(3) . . . . ?
C41 C4 C5 N1 180.0(3) . . . . ?
N3 C4 C5 Pd1 -176.6(2) . . . . ?
C41 C4 C5 Pd1 2.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C31 H31A Cl2 0.96 2.78 3.701(5) 161.1 2_565
C31 H31B O1WA 0.96 2.59 3.160(10) 118.3 1_545
O1WA H1WA Cl1 0.84 2.36 3.181(7) 167.2 .

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3a(transoidal)
_database_code_depnum_ccdc_archive 'CCDC 1814491'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 Cl4 N6 Pd2'
_chemical_formula_sum            'C30 H42 Cl4 N6 Pd2'
_chemical_formula_weight         841.29

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'
N N 0.0311 0.0180 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.5086(5)
_cell_length_b                   9.6382(7)
_cell_length_c                   11.0676(9)
_cell_angle_alpha                87.990(6)
_cell_angle_beta                 85.619(6)
_cell_angle_gamma                74.108(6)
_cell_volume                     870.29(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    3548
_cell_measurement_theta_min      4.0550
_cell_measurement_theta_max      74.6520

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    11.390
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.15637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            5824
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.006
_diffrn_reflns_theta_max         75.391
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3473
_reflns_number_gt                3316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.0770P)²+3.9391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3473
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_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 0.45448(5) 0.45869(4) 0.85934(3) 0.02983(18) Uani 1 1 d . . . . .
Cl1 Cl 0.5638(2) 0.32744(14) 1.02764(13) 0.0371(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3373(2) 0.58605(14) 0.69340(12) 0.0384(3) Uani 1 1 d . . . . .
N1 N 0.5733(7) 0.2243(5) 0.6779(4) 0.0377(11) Uani 1 1 d . . . . .
C11 C 0.7003(10) 0.2824(8) 0.6155(6) 0.0490(17) Uani 1 1 d . . . . .
H11A H 0.6702 0.3884 0.6249 0.059 Uiso 1 1 calc R U . . .
H11B H 0.7085 0.2617 0.5280 0.059 Uiso 1 1 calc R U . . .
C12 C 0.8661(11) 0.2149(10) 0.6680(9) 0.064(2) Uani 1 1 d . . . . .
H12A H 0.8966 0.1097 0.6543 0.077 Uiso 1 1 calc R U . . .
H12B H 0.8531 0.2294 0.7567 0.077 Uiso 1 1 calc R U . . .
C13 C 1.0087(12) 0.2741(11) 0.6158(9) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.9812 0.3783 0.6335 0.081 Uiso 1 1 calc R U . . .
H13B H 1.1077 0.2255 0.6584 0.081 Uiso 1 1 calc R U . . .
C14 C 1.0484(12) 0.2550(11) 0.4832(9) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.9537 0.3101 0.4388 0.080 Uiso 1 1 calc R U . . .
H14B H 1.0704 0.1518 0.4633 0.080 Uiso 1 1 calc R U . . .
C15 C 1.2025(12) 0.3091(10) 0.4424(9) 0.071(3) Uani 1 1 d . . . . .
H15A H 1.1902 0.4055 0.4764 0.086 Uiso 1 1 calc R U . . .
H15B H 1.3021 0.2417 0.4728 0.086 Uiso 1 1 calc R U . . .
C16 C 1.2185(12) 0.3172(11) 0.3066(10) 0.073(3) Uani 1 1 d . . . . .
H16A H 1.2425 0.2199 0.2738 0.110 Uiso 1 1 calc R U . . .
H16B H 1.3078 0.3600 0.2804 0.110 Uiso 1 1 calc R U . . .
H16C H 1.1157 0.3770 0.2768 0.110 Uiso 1 1 calc R U . . .
N2 N 0.5582(7) 0.0986(6) 0.6424(5) 0.0422(12) Uani 1 1 d . . . . .
N3 N 0.4435(7) 0.0724(5) 0.7195(5) 0.0367(11) Uani 1 1 d . . . . .
C31 C 0.3892(10) -0.0582(7) 0.7029(7) 0.0486(16) Uani 1 1 d . . . . .
H31A H 0.4115 -0.0874 0.6180 0.073 Uiso 1 1 calc R U . . .
H31B H 0.2713 -0.0376 0.7248 0.073 Uiso 1 1 calc R U . . .
H31C H 0.4486 -0.1364 0.7550 0.073 Uiso 1 1 calc R U . . .
C4 C 0.3850(7) 0.1780(6) 0.8034(5) 0.0331(12) Uani 1 1 d . . . . .
C41 C 0.2561(7) 0.1775(6) 0.8994(6) 0.0352(12) Uani 1 1 d . . . . .
C42 C 0.1247(8) 0.3009(7) 0.9135(7) 0.0447(15) Uani 1 1 d . . . . .
H42 H 0.1190 0.3820 0.8610 0.054 Uiso 1 1 calc R U . . .
C43 C 0.0023(10) 0.3045(9) 1.0046(9) 0.061(2) Uani 1 1 d . . . . .
H43 H -0.0877 0.3881 1.0142 0.074 Uiso 1 1 calc R U . . .
C44 C 0.0111(11) 0.1864(9) 1.0819(8) 0.065(2) Uani 1 1 d . . . . .
H44 H -0.0725 0.1893 1.1446 0.079 Uiso 1 1 calc R U . . .
C45 C 0.1404(11) 0.0657(9) 1.0676(7) 0.058(2) Uani 1 1 d . . . . .
H45 H 0.1457 -0.0151 1.1203 0.070 Uiso 1 1 calc R U . . .
C46 C 0.2635(9) 0.0600(7) 0.9771(6) 0.0423(14) Uani 1 1 d . . . . .
H46 H 0.3529 -0.0242 0.9682 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4705(7) 0.2796(6) 0.7756(5) 0.0311(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
Pd1 C5 1.954(6) . ?
Pd1 Cl2 2.3078(14) . ?
Pd1 Cl1 2.3217(14) . ?
Pd1 Cl1 2.4111(14) 2_667 ?
Cl1 Pd1 2.4110(14) 2_667 ?
N1 N2 1.329(7) . ?
N1 C5 1.363(8) . ?
N1 C11 1.466(8) . ?
C11 C12 1.532(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.542(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.488(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.569(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.501(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 N3 1.318(8) . ?
N3 C4 1.366(7) . ?
N3 C31 1.476(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C4 C5 1.385(8) . ?
C4 C41 1.469(9) . ?
C41 C46 1.388(9) . ?
C41 C42 1.395(9) . ?
C42 C43 1.387(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Pd1 Cl2 88.89(16) . . ?
C5 Pd1 Cl1 90.26(16) . . ?
Cl2 Pd1 Cl1 177.86(5) . . ?
C5 Pd1 Cl1 177.04(16) . 2_667 ?
Cl2 Pd1 Cl1 93.91(5) . 2_667 ?
Cl1 Pd1 Cl1 86.90(5) . 2_667 ?
Pd1 Cl1 Pd1 93.10(5) . 2_667 ?
N2 N1 C5 113.6(5) . . ?
N2 N1 C11 118.5(5) . . ?
C5 N1 C11 127.8(5) . . ?
N1 C11 C12 110.5(6) . . ?
N1 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 115.7(7) . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 C12 115.0(8) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 110.3(8) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 108.8(8) . . ?
C16 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 N2 N1 103.8(5) . . ?
N2 N3 C4 113.0(5) . . ?
N2 N3 C31 118.5(5) . . ?
C4 N3 C31 128.4(5) . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C4 C5 105.4(5) . . ?
N3 C4 C41 124.7(5) . . ?
C5 C4 C41 129.8(5) . . ?
C46 C41 C42 119.7(6) . . ?
C46 C41 C4 122.0(6) . . ?
C42 C41 C4 118.3(6) . . ?
C41 C42 C43 119.6(7) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.8(7) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.8(7) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 119.8(7) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
N1 C5 C4 104.2(5) . . ?
N1 C5 Pd1 127.4(4) . . ?
C4 C5 Pd1 128.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N1 C11 C12 -82.9(8) . . . . ?
C5 N1 C11 C12 92.9(8) . . . . ?
N1 C11 C12 C13 -176.2(7) . . . . ?
C11 C12 C13 C14 -60.4(11) . . . . ?
C12 C13 C14 C15 -176.0(8) . . . . ?
C13 C14 C15 C16 -168.4(8) . . . . ?
C5 N1 N2 N3 -0.3(7) . . . . ?
C11 N1 N2 N3 176.1(6) . . . . ?
N1 N2 N3 C4 -0.1(7) . . . . ?
N1 N2 N3 C31 177.2(6) . . . . ?
N2 N3 C4 C5 0.3(7) . . . . ?
C31 N3 C4 C5 -176.6(6) . . . . ?
N2 N3 C4 C41 179.5(6) . . . . ?
C31 N3 C4 C41 2.6(10) . . . . ?
N3 C4 C41 C46 51.6(9) . . . . ?
C5 C4 C41 C46 -129.5(7) . . . . ?
N3 C4 C41 C42 -129.8(6) . . . . ?
C5 C4 C41 C42 49.2(9) . . . . ?
C46 C41 C42 C43 -0.3(10) . . . . ?
C4 C41 C42 C43 -179.0(6) . . . . ?
C41 C42 C43 C44 0.4(12) . . . . ?
C42 C43 C44 C45 -0.4(13) . . . . ?
C43 C44 C45 C46 0.3(13) . . . . ?
C44 C45 C46 C41 -0.2(11) . . . . ?
C42 C41 C46 C45 0.2(10) . . . . ?
C4 C41 C46 C45 178.9(6) . . . . ?
N2 N1 C5 C4 0.5(7) . . . . ?
C11 N1 C5 C4 -175.5(6) . . . . ?
N2 N1 C5 Pd1 178.7(4) . . . . ?
C11 N1 C5 Pd1 2.7(9) . . . . ?
N3 C4 C5 N1 -0.5(6) . . . . ?
C41 C4 C5 N1 -179.5(6) . . . . ?
N3 C4 C5 Pd1 -178.6(4) . . . . ?
C41 C4 C5 Pd1 2.3(10) . . . . ?

_refine_diff_density_max         2.913
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.196

####################################################################### 
# 
# 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_3a(cisoidal)
_database_code_depnum_ccdc_archive 'CCDC 1842072'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Cl4 N6 Pd2, 3(C H2 Cl2)'
_chemical_formula_sum            'C39 H44 Cl10 N6 Pd2'
_chemical_formula_weight         1164.10

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'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.7859(14)
_cell_length_b                   17.1438(16)
_cell_length_c                   23.6237(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.536(3)
_cell_angle_gamma                90
_cell_volume                     4773.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(1)
_cell_measurement_reflns_used    5063
_cell_measurement_theta_min      3.1170
_cell_measurement_theta_max      22.2200

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.349
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      220(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2413
_diffrn_reflns_number            34672
_diffrn_reflns_av_unetI/netI     0.1397
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.098
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8389
_reflns_number_gt                3748
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          'two solvent molecules are heavily disordered'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8389
_refine_ls_number_parameters     513
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2267
_refine_ls_wR_factor_gt          0.1880
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.996
_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 0.69056(7) 0.31625(5) 0.31423(3) 0.0589(3) Uani 1 1 d . . . . .
Pd2 Pd 0.46148(7) 0.32405(5) 0.22216(3) 0.0568(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5923(2) 0.41148(15) 0.26152(10) 0.0654(8) Uani 1 1 d . . . . .
Cl2 Cl 0.5738(2) 0.22125(16) 0.26516(10) 0.0716(9) Uani 1 1 d . . . . .
Cl3 Cl 0.7852(3) 0.22461(17) 0.36794(11) 0.0771(9) Uani 1 1 d . . . . .
Cl4 Cl 0.3342(3) 0.23984(16) 0.17970(11) 0.0775(9) Uani 1 1 d . . . . .
N1 N 0.7863(7) 0.4291(5) 0.4004(3) 0.059(2) Uani 1 1 d . . . . .
C11 C 0.7289(10) 0.3970(6) 0.4496(4) 0.056(3) Uani 1 1 d . . . . .
C12 C 0.6140(11) 0.4093(6) 0.4544(4) 0.069(3) Uani 1 1 d . . . . .
C121 C 0.5437(10) 0.4558(7) 0.4109(4) 0.096(4) Uani 1 1 d . . . . .
H12A H 0.5912 0.4952 0.3937 0.144 Uiso 1 1 calc R U . . .
H12B H 0.4805 0.4807 0.4297 0.144 Uiso 1 1 calc R U . . .
H12C H 0.5151 0.4207 0.3819 0.144 Uiso 1 1 calc R U . . .
C13 C 0.5584(11) 0.3772(6) 0.5012(4) 0.074(3) Uani 1 1 d . . . . .
H13 H 0.4795 0.3826 0.5048 0.088 Uiso 1 1 calc R U . . .
C14 C 0.6210(10) 0.3370(6) 0.5422(4) 0.065(3) Uani 1 1 d . . . . .
C141 C 0.5598(11) 0.3022(7) 0.5915(5) 0.115(5) Uani 1 1 d . . . . .
H14A H 0.5699 0.2461 0.5914 0.173 Uiso 1 1 calc R U . . .
H14B H 0.4796 0.3144 0.5885 0.173 Uiso 1 1 calc R U . . .
H14C H 0.5903 0.3236 0.6265 0.173 Uiso 1 1 calc R U . . .
C15 C 0.7356(11) 0.3276(6) 0.5350(4) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.7787 0.3008 0.5624 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7877(11) 0.3573(6) 0.4877(4) 0.066(3) Uani 1 1 d . . . . .
C161 C 0.9186(10) 0.3497(7) 0.4826(4) 0.092(4) Uani 1 1 d . . . . .
H16A H 0.9380 0.3376 0.4438 0.138 Uiso 1 1 calc R U . . .
H16B H 0.9454 0.3083 0.5073 0.138 Uiso 1 1 calc R U . . .
H16C H 0.9541 0.3985 0.4937 0.138 Uiso 1 1 calc R U . . .
N2 N 0.8532(8) 0.4915(5) 0.4079(3) 0.065(3) Uani 1 1 d . . . . .
N3 N 0.8949(8) 0.5050(5) 0.3564(4) 0.067(3) Uani 1 1 d . . . . .
C31 C 0.9712(10) 0.5701(6) 0.3487(4) 0.082(4) Uani 1 1 d . . . . .
H31A H 0.9405 0.6048 0.3200 0.124 Uiso 1 1 calc R U . . .
H31B H 1.0446 0.5509 0.3368 0.124 Uiso 1 1 calc R U . . .
H31C H 0.9796 0.5981 0.3841 0.124 Uiso 1 1 calc R U . . .
C4 C 0.8579(9) 0.4522(7) 0.3171(4) 0.063(3) Uani 1 1 d . . . . .
C41 C 0.8939(9) 0.4516(7) 0.2594(4) 0.062(3) Uani 1 1 d . . . . .
C42 C 0.9555(12) 0.3878(8) 0.2387(5) 0.110(5) Uani 1 1 d . . . . .
H42 H 0.9743 0.3465 0.2632 0.132 Uiso 1 1 calc R U . . .
C43 C 0.9888(14) 0.3849(9) 0.1829(6) 0.135(6) Uani 1 1 d . . . . .
H43 H 1.0264 0.3409 0.1686 0.162 Uiso 1 1 calc R U . . .
C44 C 0.9653(14) 0.4487(10) 0.1484(6) 0.118(5) Uani 1 1 d . . . . .
H44 H 0.9921 0.4494 0.1110 0.142 Uiso 1 1 calc R U . . .
C45 C 0.9050(10) 0.5094(8) 0.1678(5) 0.078(4) Uani 1 1 d . . . . .
H45 H 0.8847 0.5505 0.1434 0.094 Uiso 1 1 calc R U . . .
C46 C 0.8733(9) 0.5108(7) 0.2233(5) 0.067(3) Uani 1 1 d . . . . .
H46 H 0.8355 0.5552 0.2369 0.081 Uiso 1 1 calc R U . . .
C5 C 0.7865(9) 0.3987(6) 0.3455(4) 0.058(3) Uani 1 1 d . . . . .
N6 N 0.3698(8) 0.4507(5) 0.1463(3) 0.062(2) Uani 1 1 d . . . . .
C61 C 0.4208(10) 0.4289(6) 0.0941(4) 0.053(3) Uani 1 1 d . . . . .
C62 C 0.5328(11) 0.4484(7) 0.0835(4) 0.067(3) Uani 1 1 d . . . . .
C621 C 0.6032(10) 0.4976(7) 0.1236(5) 0.088(4) Uani 1 1 d . . . . .
H62A H 0.6646 0.4664 0.1391 0.131 Uiso 1 1 calc R U . . .
H62B H 0.5558 0.5163 0.1541 0.131 Uiso 1 1 calc R U . . .
H62C H 0.6344 0.5417 0.1033 0.131 Uiso 1 1 calc R U . . .
C63 C 0.5820(10) 0.4216(6) 0.0343(4) 0.069(3) Uani 1 1 d . . . . .
H63 H 0.6586 0.4330 0.0273 0.083 Uiso 1 1 calc R U . . .
C64 C 0.5206(12) 0.3782(6) -0.0050(5) 0.073(3) Uani 1 1 d . . . . .
C641 C 0.5820(10) 0.3449(6) -0.0564(4) 0.092(4) Uani 1 1 d . . . . .
H64A H 0.6495 0.3755 -0.0636 0.139 Uiso 1 1 calc R U . . .
H64B H 0.5320 0.3468 -0.0892 0.139 Uiso 1 1 calc R U . . .
H64C H 0.6033 0.2912 -0.0489 0.139 Uiso 1 1 calc R U . . .
C65 C 0.4063(10) 0.3643(6) 0.0059(4) 0.067(3) Uani 1 1 d . . . . .
H65 H 0.3621 0.3372 -0.0210 0.080 Uiso 1 1 calc R U . . .
C66 C 0.3569(11) 0.3892(6) 0.0549(4) 0.063(3) Uani 1 1 d . . . . .
C661 C 0.2292(10) 0.3782(7) 0.0640(4) 0.083(4) Uani 1 1 d . . . . .
H66A H 0.1964 0.3512 0.0317 0.125 Uiso 1 1 calc R U . . .
H66B H 0.1933 0.4288 0.0680 0.125 Uiso 1 1 calc R U . . .
H66C H 0.2171 0.3477 0.0980 0.125 Uiso 1 1 calc R U . . .
N7 N 0.3022(8) 0.5175(5) 0.1449(4) 0.065(3) Uani 1 1 d . . . . .
N8 N 0.2629(7) 0.5194(5) 0.1973(4) 0.059(2) Uani 1 1 d . . . . .
C81 C 0.1827(9) 0.5820(6) 0.2097(5) 0.080(4) Uani 1 1 d . . . . .
H81A H 0.1783 0.6173 0.1777 0.120 Uiso 1 1 calc R U . . .
H81B H 0.2082 0.6103 0.2430 0.120 Uiso 1 1 calc R U . . .
H81C H 0.1084 0.5599 0.2166 0.120 Uiso 1 1 calc R U . . .
C9 C 0.2989(9) 0.4591(6) 0.2303(5) 0.065(3) Uani 1 1 d . . . . .
C91 C 0.2651(9) 0.4471(6) 0.2888(4) 0.059(3) Uani 1 1 d . . . . .
C92 C 0.2165(10) 0.3749(7) 0.3037(5) 0.085(4) Uani 1 1 d . . . . .
H92 H 0.2102 0.3350 0.2766 0.102 Uiso 1 1 calc R U . . .
C93 C 0.1789(12) 0.3629(9) 0.3573(6) 0.111(5) Uani 1 1 d . . . . .
H93 H 0.1418 0.3161 0.3663 0.133 Uiso 1 1 calc R U . . .
C94 C 0.1952(12) 0.4203(11) 0.3994(6) 0.099(5) Uani 1 1 d . . . . .
H94 H 0.1726 0.4108 0.4368 0.119 Uiso 1 1 calc R U . . .
C95 C 0.2436(11) 0.4891(10) 0.3855(5) 0.088(4) Uani 1 1 d . . . . .
H95 H 0.2549 0.5277 0.4133 0.106 Uiso 1 1 calc R U . . .
C96 C 0.2760(10) 0.5023(7) 0.3310(5) 0.079(4) Uani 1 1 d . . . . .
H96 H 0.3071 0.5511 0.3219 0.095 Uiso 1 1 calc R U . . .
C10 C 0.3737(8) 0.4124(6) 0.1967(4) 0.055(3) Uani 1 1 d . . . . .
C1A C 0.5069(8) 0.1946(5) 0.4294(6) 0.143(7) Uani 1 1 d D . . . .
H1A1 H 0.5530 0.2261 0.4555 0.172 Uiso 1 1 calc R U . . .
H1A2 H 0.5547 0.1800 0.3974 0.172 Uiso 1 1 calc R U . . .
Cl1A Cl 0.3942(4) 0.2497(3) 0.40503(18) 0.1586(18) Uani 1 1 d D . . . .
Cl2A Cl 0.4622(5) 0.1096(3) 0.46436(18) 0.171(2) Uani 1 1 d D . . . .
C1B C 0.6064(8) 0.6655(11) 0.2531(6) 0.139(7) Uani 0.75 1 d D U P A 1
H1B1 H 0.6388 0.6426 0.2188 0.166 Uiso 0.75 1 calc R U P A 1
H1B2 H 0.6366 0.7185 0.2568 0.166 Uiso 0.75 1 calc R U P A 1
Cl1B Cl 0.6504(5) 0.6120(3) 0.3103(2) 0.143(2) Uani 0.75 1 d D U P A 1
Cl2B Cl 0.4584(5) 0.6710(4) 0.2444(2) 0.156(2) Uani 0.75 1 d D U P A 1
C1C C 0.5768 0.6010 0.2611 0.170 Uani 0.25 1 d D U P B 2
H1C1 H 0.5434 0.5531 0.2762 0.204 Uiso 0.25 1 calc R U P B 2
H1C2 H 0.6210 0.5871 0.2277 0.204 Uiso 0.25 1 calc R U P B 2
Cl1C Cl 0.6657 0.6419 0.3117 0.203 Uani 0.25 1 d D U P B 2
Cl2C Cl 0.4673 0.6661 0.2413 0.176 Uani 0.25 1 d D U P B 2
C1D C 0.6572 0.2494 0.1048 0.111 Uani 0.85 1 d D U P C 1
H1D1 H 0.6286 0.2194 0.1369 0.133 Uiso 0.85 1 calc R U P C 1
H1D2 H 0.5944 0.2802 0.0889 0.133 Uiso 0.85 1 calc R U P C 1
Cl1D Cl 0.7099(5) 0.1865(3) 0.0534(2) 0.160(2) Uani 0.85 1 d D U P C 1
Cl2D Cl 0.7675(5) 0.3121(3) 0.1276(2) 0.158(2) Uani 0.85 1 d D U P C 1
C1E C 0.7556 0.2650 0.0730 0.089 Uani 0.15 1 d D U P D 2
H1E1 H 0.7371 0.3034 0.0437 0.107 Uiso 0.15 1 calc R U P D 2
H1E2 H 0.8323 0.2761 0.0871 0.107 Uiso 0.15 1 calc R U P D 2
Cl1E Cl 0.7523 0.1732 0.0441 0.196 Uani 0.15 1 d D U P D 2
Cl2E Cl 0.6583 0.2738 0.1291 0.183 Uani 0.15 1 d D U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C5 1.951(10) . ?
Pd1 Cl3 2.301(3) . ?
Pd1 Cl1 2.352(3) . ?
Pd1 Cl2 2.421(3) . ?
Pd2 C10 1.928(10) . ?
Pd2 Cl4 2.305(3) . ?
Pd2 Cl1 2.337(3) . ?
Pd2 Cl2 2.422(3) . ?
N1 N2 1.340(10) . ?
N1 C5 1.397(11) . ?
N1 C11 1.458(11) . ?
C11 C16 1.319(13) . ?
C11 C12 1.376(14) . ?
C12 C13 1.402(13) . ?
C12 C121 1.537(13) . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C121 H12C 0.9700 . ?
C13 C14 1.395(13) . ?
C13 H13 0.9400 . ?
C14 C15 1.372(14) . ?
C14 C141 1.499(13) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C141 H14C 0.9700 . ?
C15 C16 1.378(13) . ?
C15 H15 0.9400 . ?
C16 C161 1.554(14) . ?
C161 H16A 0.9700 . ?
C161 H16B 0.9700 . ?
C161 H16C 0.9700 . ?
N2 N3 1.337(10) . ?
N3 C4 1.364(12) . ?
N3 C31 1.445(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C4 C5 1.418(13) . ?
C4 C41 1.431(13) . ?
C41 C46 1.347(13) . ?
C41 C42 1.404(15) . ?
C42 C43 1.379(15) . ?
C42 H42 0.9400 . ?
C43 C44 1.391(17) . ?
C43 H43 0.9400 . ?
C44 C45 1.343(16) . ?
C44 H44 0.9400 . ?
C45 C46 1.366(13) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
N6 C10 1.358(11) . ?
N6 N7 1.395(10) . ?
N6 C61 1.428(11) . ?
C61 C66 1.369(13) . ?
C61 C62 1.387(13) . ?
C62 C63 1.381(13) . ?
C62 C621 1.511(14) . ?
C621 H62A 0.9700 . ?
C621 H62B 0.9700 . ?
C621 H62C 0.9700 . ?
C63 C64 1.388(14) . ?
C63 H63 0.9400 . ?
C64 C65 1.395(14) . ?
C64 C641 1.530(13) . ?
C641 H64A 0.9700 . ?
C641 H64B 0.9700 . ?
C641 H64C 0.9700 . ?
C65 C66 1.370(13) . ?
C65 H65 0.9400 . ?
C66 C661 1.534(14) . ?
C661 H66A 0.9700 . ?
C661 H66B 0.9700 . ?
C661 H66C 0.9700 . ?
N7 N8 1.326(10) . ?
N8 C9 1.359(12) . ?
N8 C81 1.462(11) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C9 C10 1.436(13) . ?
C9 C91 1.455(13) . ?
C91 C96 1.380(13) . ?
C91 C92 1.411(13) . ?
C92 C93 1.359(13) . ?
C92 H92 0.9400 . ?
C93 C94 1.412(17) . ?
C93 H93 0.9400 . ?
C94 C95 1.351(16) . ?
C94 H94 0.9400 . ?
C95 C96 1.366(14) . ?
C95 H95 0.9400 . ?
C96 H96 0.9400 . ?
C1A Cl1A 1.725(7) . ?
C1A Cl2A 1.758(7) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1B Cl1B 1.711(7) . ?
C1B Cl2B 1.757(8) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1C Cl1C 1.7297 . ?
C1C Cl2C 1.7665 . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1D Cl1D 1.742(4) . ?
C1D Cl2D 1.768(5) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1E Cl1E 1.7160 . ?
C1E Cl2E 1.7660 . ?
C1E H1E1 0.9800 . ?
C1E H1E2 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
C5 Pd1 Cl3 90.5(3) . . ?
C5 Pd1 Cl1 88.8(3) . . ?
Cl3 Pd1 Cl1 178.50(10) . . ?
C5 Pd1 Cl2 173.5(3) . . ?
Cl3 Pd1 Cl2 94.31(10) . . ?
Cl1 Pd1 Cl2 86.47(9) . . ?
C10 Pd2 Cl4 90.6(3) . . ?
C10 Pd2 Cl1 88.3(3) . . ?
Cl4 Pd2 Cl1 177.63(10) . . ?
C10 Pd2 Cl2 173.0(3) . . ?
Cl4 Pd2 Cl2 94.45(10) . . ?
Cl1 Pd2 Cl2 86.79(9) . . ?
Pd2 Cl1 Pd1 94.89(10) . . ?
Pd1 Cl2 Pd2 90.99(9) . . ?
N2 N1 C5 114.5(8) . . ?
N2 N1 C11 118.2(8) . . ?
C5 N1 C11 127.2(9) . . ?
C16 C11 C12 122.2(11) . . ?
C16 C11 N1 119.5(10) . . ?
C12 C11 N1 118.2(10) . . ?
C11 C12 C13 118.2(11) . . ?
C11 C12 C121 123.3(10) . . ?
C13 C12 C121 118.5(11) . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C14 C13 C12 119.6(11) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 119.0(10) . . ?
C15 C14 C141 122.1(11) . . ?
C13 C14 C141 118.8(11) . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C14 C15 C16 120.3(11) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.6(12) . . ?
C11 C16 C161 120.4(10) . . ?
C15 C16 C161 118.8(11) . . ?
C16 C161 H16A 109.5 . . ?
C16 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C16 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
N3 N2 N1 103.8(8) . . ?
N2 N3 C4 112.7(9) . . ?
N2 N3 C31 118.9(9) . . ?
C4 N3 C31 128.5(9) . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C4 C5 107.2(9) . . ?
N3 C4 C41 123.8(10) . . ?
C5 C4 C41 128.9(11) . . ?
C46 C41 C42 117.2(11) . . ?
C46 C41 C4 123.0(11) . . ?
C42 C41 C4 119.8(11) . . ?
C43 C42 C41 120.9(13) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 118.4(13) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C45 C44 C43 120.7(13) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.5(13) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 123.1(12) . . ?
C41 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
N1 C5 C4 101.7(9) . . ?
N1 C5 Pd1 128.0(8) . . ?
C4 C5 Pd1 129.3(8) . . ?
C10 N6 N7 115.6(8) . . ?
C10 N6 C61 128.2(9) . . ?
N7 N6 C61 116.0(8) . . ?
C66 C61 C62 121.1(10) . . ?
C66 C61 N6 118.7(10) . . ?
C62 C61 N6 120.2(10) . . ?
C63 C62 C61 118.6(11) . . ?
C63 C62 C621 118.8(11) . . ?
C61 C62 C621 122.6(10) . . ?
C62 C621 H62A 109.5 . . ?
C62 C621 H62B 109.5 . . ?
H62A C621 H62B 109.5 . . ?
C62 C621 H62C 109.5 . . ?
H62A C621 H62C 109.5 . . ?
H62B C621 H62C 109.5 . . ?
C62 C63 C64 121.4(11) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C65 117.8(10) . . ?
C63 C64 C641 118.9(12) . . ?
C65 C64 C641 123.2(12) . . ?
C64 C641 H64A 109.5 . . ?
C64 C641 H64B 109.5 . . ?
H64A C641 H64B 109.5 . . ?
C64 C641 H64C 109.5 . . ?
H64A C641 H64C 109.5 . . ?
H64B C641 H64C 109.5 . . ?
C66 C65 C64 121.4(11) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C61 C66 C65 119.4(11) . . ?
C61 C66 C661 120.1(9) . . ?
C65 C66 C661 120.3(11) . . ?
C66 C661 H66A 109.5 . . ?
C66 C661 H66B 109.5 . . ?
H66A C661 H66B 109.5 . . ?
C66 C661 H66C 109.5 . . ?
H66A C661 H66C 109.5 . . ?
H66B C661 H66C 109.5 . . ?
N8 N7 N6 101.6(8) . . ?
N7 N8 C9 114.0(9) . . ?
N7 N8 C81 115.8(9) . . ?
C9 N8 C81 130.0(9) . . ?
N8 C81 H81A 109.5 . . ?
N8 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N8 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N8 C9 C10 107.2(9) . . ?
N8 C9 C91 124.4(10) . . ?
C10 C9 C91 128.4(11) . . ?
C96 C91 C92 117.1(10) . . ?
C96 C91 C9 124.4(10) . . ?
C92 C91 C9 118.5(10) . . ?
C93 C92 C91 120.2(12) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C92 C93 C94 120.5(14) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C95 C94 C93 119.4(13) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C94 C95 C96 119.7(14) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C95 C96 C91 122.9(12) . . ?
C95 C96 H96 118.5 . . ?
C91 C96 H96 118.5 . . ?
N6 C10 C9 101.5(9) . . ?
N6 C10 Pd2 131.8(8) . . ?
C9 C10 Pd2 126.5(8) . . ?
Cl1A C1A Cl2A 112.2(6) . . ?
Cl1A C1A H1A1 109.2 . . ?
Cl2A C1A H1A1 109.2 . . ?
Cl1A C1A H1A2 109.2 . . ?
Cl2A C1A H1A2 109.2 . . ?
H1A1 C1A H1A2 107.9 . . ?
Cl1B C1B Cl2B 114.5(6) . . ?
Cl1B C1B H1B1 108.6 . . ?
Cl2B C1B H1B1 108.6 . . ?
Cl1B C1B H1B2 108.6 . . ?
Cl2B C1B H1B2 108.6 . . ?
H1B1 C1B H1B2 107.6 . . ?
Cl1C C1C Cl2C 111.3 . . ?
Cl1C C1C H1C1 109.4 . . ?
Cl2C C1C H1C1 109.4 . . ?
Cl1C C1C H1C2 109.4 . . ?
Cl2C C1C H1C2 109.4 . . ?
H1C1 C1C H1C2 108.0 . . ?
Cl1D C1D Cl2D 108.9(2) . . ?
Cl1D C1D H1D1 109.9 . . ?
Cl2D C1D H1D1 109.9 . . ?
Cl1D C1D H1D2 109.9 . . ?
Cl2D C1D H1D2 109.9 . . ?
H1D1 C1D H1D2 108.3 . . ?
Cl1E C1E Cl2E 111.4 . . ?
Cl1E C1E H1E1 109.4 . . ?
Cl2E C1E H1E1 109.4 . . ?
Cl1E C1E H1E2 109.4 . . ?
Cl2E C1E H1E2 109.4 . . ?
H1E1 C1E H1E2 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N1 C11 C16 -73.7(13) . . . . ?
C5 N1 C11 C16 101.4(12) . . . . ?
N2 N1 C11 C12 106.6(11) . . . . ?
C5 N1 C11 C12 -78.3(13) . . . . ?
C16 C11 C12 C13 -1.0(16) . . . . ?
N1 C11 C12 C13 178.8(9) . . . . ?
C16 C11 C12 C121 179.6(10) . . . . ?
N1 C11 C12 C121 -0.7(15) . . . . ?
C11 C12 C13 C14 2.7(15) . . . . ?
C121 C12 C13 C14 -177.8(9) . . . . ?
C12 C13 C14 C15 -2.1(16) . . . . ?
C12 C13 C14 C141 -179.2(10) . . . . ?
C13 C14 C15 C16 -0.1(16) . . . . ?
C141 C14 C15 C16 176.8(10) . . . . ?
C12 C11 C16 C15 -1.3(17) . . . . ?
N1 C11 C16 C15 178.9(9) . . . . ?
C12 C11 C16 C161 -175.8(10) . . . . ?
N1 C11 C16 C161 4.4(15) . . . . ?
C14 C15 C16 C11 1.9(16) . . . . ?
C14 C15 C16 C161 176.5(10) . . . . ?
C5 N1 N2 N3 2.7(11) . . . . ?
C11 N1 N2 N3 178.4(8) . . . . ?
N1 N2 N3 C4 -1.1(11) . . . . ?
N1 N2 N3 C31 179.4(9) . . . . ?
N2 N3 C4 C5 -0.7(12) . . . . ?
C31 N3 C4 C5 178.7(10) . . . . ?
N2 N3 C4 C41 -177.1(10) . . . . ?
C31 N3 C4 C41 2.2(18) . . . . ?
N3 C4 C41 C46 -62.8(16) . . . . ?
C5 C4 C41 C46 121.6(13) . . . . ?
N3 C4 C41 C42 115.9(13) . . . . ?
C5 C4 C41 C42 -59.7(17) . . . . ?
C46 C41 C42 C43 -3(2) . . . . ?
C4 C41 C42 C43 178.4(13) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C45 -4(3) . . . . ?
C43 C44 C45 C46 5(2) . . . . ?
C42 C41 C46 C45 3.1(18) . . . . ?
C4 C41 C46 C45 -178.2(11) . . . . ?
C44 C45 C46 C41 -4(2) . . . . ?
N2 N1 C5 C4 -3.0(11) . . . . ?
C11 N1 C5 C4 -178.3(10) . . . . ?
N2 N1 C5 Pd1 -172.9(7) . . . . ?
C11 N1 C5 Pd1 11.9(15) . . . . ?
N3 C4 C5 N1 2.1(11) . . . . ?
C41 C4 C5 N1 178.3(11) . . . . ?
N3 C4 C5 Pd1 171.8(7) . . . . ?
C41 C4 C5 Pd1 -12.1(18) . . . . ?
C10 N6 C61 C66 95.6(13) . . . . ?
N7 N6 C61 C66 -80.6(11) . . . . ?
C10 N6 C61 C62 -84.9(13) . . . . ?
N7 N6 C61 C62 98.9(11) . . . . ?
C66 C61 C62 C63 -5.1(16) . . . . ?
N6 C61 C62 C63 175.4(9) . . . . ?
C66 C61 C62 C621 175.0(9) . . . . ?
N6 C61 C62 C621 -4.5(16) . . . . ?
C61 C62 C63 C64 2.2(16) . . . . ?
C621 C62 C63 C64 -178.0(10) . . . . ?
C62 C63 C64 C65 1.8(16) . . . . ?
C62 C63 C64 C641 -175.3(9) . . . . ?
C63 C64 C65 C66 -3.0(16) . . . . ?
C641 C64 C65 C66 174.0(10) . . . . ?
C62 C61 C66 C65 3.9(15) . . . . ?
N6 C61 C66 C65 -176.6(9) . . . . ?
C62 C61 C66 C661 -171.5(10) . . . . ?
N6 C61 C66 C661 8.0(14) . . . . ?
C64 C65 C66 C61 0.2(16) . . . . ?
C64 C65 C66 C661 175.7(10) . . . . ?
C10 N6 N7 N8 -0.2(11) . . . . ?
C61 N6 N7 N8 176.5(8) . . . . ?
N6 N7 N8 C9 -1.0(11) . . . . ?
N6 N7 N8 C81 -177.1(8) . . . . ?
N7 N8 C9 C10 1.8(12) . . . . ?
C81 N8 C9 C10 177.2(10) . . . . ?
N7 N8 C9 C91 -178.3(9) . . . . ?
C81 N8 C9 C91 -2.9(17) . . . . ?
N8 C9 C91 C96 -54.1(16) . . . . ?
C10 C9 C91 C96 125.8(13) . . . . ?
N8 C9 C91 C92 125.0(12) . . . . ?
C10 C9 C91 C92 -55.1(16) . . . . ?
C96 C91 C92 C93 2.4(18) . . . . ?
C9 C91 C92 C93 -176.8(12) . . . . ?
C91 C92 C93 C94 -5(2) . . . . ?
C92 C93 C94 C95 3(2) . . . . ?
C93 C94 C95 C96 0(2) . . . . ?
C94 C95 C96 C91 -2(2) . . . . ?
C92 C91 C96 C95 1.0(18) . . . . ?
C9 C91 C96 C95 -179.9(11) . . . . ?
N7 N6 C10 C9 1.2(11) . . . . ?
C61 N6 C10 C9 -175.0(10) . . . . ?
N7 N6 C10 Pd2 -174.4(7) . . . . ?
C61 N6 C10 Pd2 9.4(16) . . . . ?
N8 C9 C10 N6 -1.7(11) . . . . ?
C91 C9 C10 N6 178.4(10) . . . . ?
N8 C9 C10 Pd2 174.2(7) . . . . ?
C91 C9 C10 Pd2 -5.6(16) . . . . ?

_refine_diff_density_max         1.030
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-4

