# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_3
_audit_block_doi                 10.5517/ccdc.csd.cc1mfb7m
_database_code_depnum_ccdc_archive 'CCDC 1502360'
_audit_update_record             
;
2016-09-02 deposited with the CCDC.
2016-11-21 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         ?
_chemical_formula_sum            'C63 H54 N8 O9 Pd4'
_chemical_formula_weight         1492.74
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'
_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+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   13.327(4)
_cell_length_b                   8.686(3)
_cell_length_c                   25.305(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.658(11)
_cell_angle_gamma                90
_cell_volume                     2857.9(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      31.74
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    1.305
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88521
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.486
_diffrn_reflns_theta_max         33.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10882
_reflns_number_gt                7376
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_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)+(0.0348P)²+8.4179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_number_reflns         10882
_refine_ls_number_parameters     406
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_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 0.46687(2) 0.61042(3) 0.76290(2) 0.02367(7) Uani 1 1 d . . . . .
Pd2 Pd 0.82857(2) 0.40877(3) 0.90408(2) 0.02548(8) Uani 1 1 d . . . . .
O1 O 0.4010(3) 0.8105(3) 0.74083(11) 0.0386(7) Uani 1 1 d . . . . .
O2 O 0.5324(2) 0.4095(3) 0.78511(10) 0.0292(6) Uani 1 1 d . . . . .
O3 O 0.8062(3) 0.2154(3) 0.94061(11) 0.0386(7) Uani 1 1 d . . . . .
O4 O 0.8525(2) 0.6029(3) 0.86842(10) 0.0269(6) Uani 1 1 d . . . . .
N1 N 0.5153(3) 0.3731(4) 0.57658(11) 0.0257(7) Uani 1 1 d . . . . .
N2 N 0.4631(2) 0.5857(4) 0.68564(11) 0.0225(6) Uani 1 1 d . . . . .
N3 N 0.4543(3) 0.6457(4) 0.84171(12) 0.0285(7) Uani 1 1 d . . . . .
N4 N 0.6791(3) 0.4362(4) 0.89522(11) 0.0264(7) Uani 1 1 d . . . . .
C1 C 0.4769(4) 0.3172(5) 0.52581(14) 0.0348(10) Uani 1 1 d . . . . .
H1 H 0.5242 0.2814 0.5055 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3746(4) 0.3096(5) 0.50256(14) 0.0380(11) Uani 1 1 d . . . . .
H2 H 0.3520 0.2689 0.4671 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3043(4) 0.3619(5) 0.53114(16) 0.0370(10) Uani 1 1 d . . . . .
H3 H 0.2327 0.3622 0.5154 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3416(4) 0.4141(5) 0.58386(15) 0.0322(9) Uani 1 1 d . . . . .
H4 H 0.2948 0.4479 0.6048 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4471(3) 0.4173(4) 0.60608(13) 0.0245(7) Uani 1 1 d . . . . .
C6 C 0.4845(3) 0.4531(4) 0.66502(13) 0.0247(7) Uani 1 1 d . . . . .
C7 C 0.4282(3) 0.7217(4) 0.65639(14) 0.0244(7) Uani 1 1 d . . . . .
C8 C 0.3969(4) 0.8360(5) 0.68851(17) 0.0379(10) Uani 1 1 d . . . . .
C9 C 0.3616(6) 0.9766(6) 0.6643(2) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.3371 1.0536 0.6850 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3621(5) 1.0042(6) 0.6108(2) 0.0649(18) Uani 1 1 d . . . . .
H10 H 0.3377 1.1001 0.5950 0.078 Uiso 1 1 calc R U . . .
C11 C 0.3975(4) 0.8946(5) 0.57970(18) 0.0406(11) Uani 1 1 d . . . . .
H11 H 0.3984 0.9155 0.5429 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4315(3) 0.7552(5) 0.60249(15) 0.0274(8) Uani 1 1 d . . . . .
H12 H 0.4575 0.6806 0.5815 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5302(3) 0.3281(5) 0.69504(13) 0.0278(8) Uani 1 1 d . . . . .
H13 H 0.5462 0.2427 0.6749 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5554(3) 0.3126(5) 0.75158(14) 0.0301(9) Uani 1 1 d . . . . .
C15 C 0.6111(4) 0.1720(5) 0.77659(16) 0.0443(12) Uani 1 1 d . . . . .
H15A H 0.6783 0.2016 0.7986 0.066 Uiso 1 1 calc R U . . .
H15B H 0.6208 0.1012 0.7480 0.066 Uiso 1 1 calc R U . . .
H15C H 0.5706 0.1210 0.7995 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3646(3) 0.7020(5) 0.84879(16) 0.0327(9) Uani 1 1 d . . . . .
H16 H 0.3141 0.7325 0.8179 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3430(4) 0.7172(5) 0.89982(17) 0.0382(11) Uani 1 1 d . . . . .
H17 H 0.2788 0.7580 0.9037 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4150(4) 0.6729(6) 0.94447(16) 0.0405(12) Uani 1 1 d . . . . .
H18 H 0.4014 0.6806 0.9797 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5074(4) 0.6170(5) 0.93723(16) 0.0365(10) Uani 1 1 d . . . . .
H19 H 0.5584 0.5858 0.9678 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5270(3) 0.6057(5) 0.88564(15) 0.0295(9) Uani 1 1 d . . . . .
C21 C 0.6336(3) 0.5682(5) 0.87914(14) 0.0266(8) Uani 1 1 d . . . . .
C22 C 0.6335(4) 0.3025(5) 0.91206(15) 0.0344(10) Uani 1 1 d . . . . .
C23 C 0.7065(4) 0.1928(5) 0.93726(17) 0.0387(11) Uani 1 1 d . . . . .
C24 C 0.6729(5) 0.0554(6) 0.9572(2) 0.0553(15) Uani 1 1 d . . . . .
H24 H 0.7216 -0.0168 0.9758 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5699(6) 0.0258(6) 0.9499(2) 0.0656(19) Uani 1 1 d . . . . .
H25 H 0.5475 -0.0668 0.9636 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4976(5) 0.1305(7) 0.9224(2) 0.0617(18) Uani 1 1 d . . . . .
H26 H 0.4264 0.1078 0.9171 0.074 Uiso 1 1 calc R U . . .
C27 C 0.5287(4) 0.2674(6) 0.90279(17) 0.0427(12) Uani 1 1 d . . . . .
H27 H 0.4791 0.3368 0.8832 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6803(3) 0.6933(5) 0.85821(14) 0.0272(8) Uani 1 1 d . . . . .
H28 H 0.6378 0.7802 0.8468 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7812(3) 0.7036(5) 0.85240(14) 0.0278(8) Uani 1 1 d . . . . .
C30 C 0.8165(4) 0.8453(5) 0.8272(2) 0.0414(11) Uani 1 1 d . . . . .
H30A H 0.8657 0.9023 0.8548 0.062 Uiso 1 1 calc R U . . .
H30B H 0.7571 0.9110 0.8126 0.062 Uiso 1 1 calc R U . . .
H30C H 0.8497 0.8148 0.7979 0.062 Uiso 1 1 calc R U . . .
O1S O 0.249(5) 0.354(3) 0.743(2) 0.0400(17) Uani 0.149(18) 1 d . U P A -1
C1S C 0.193(4) 0.329(6) 0.6576(19) 0.038(8) Uani 0.149(18) 1 d . U P A -1
H1S1 H 0.1549 0.2520 0.6327 0.057 Uiso 0.149(18) 1 calc R U P A -1
H1S2 H 0.1551 0.4259 0.6536 0.057 Uiso 0.149(18) 1 calc R U P A -1
H1S3 H 0.2608 0.3451 0.6491 0.057 Uiso 0.149(18) 1 calc R U P A -1
C2S C 0.2057(8) 0.2782(12) 0.7084(4) 0.0400(17) Uani 0.149(18) 1 d . U P A -1
C3S C 0.1595(9) 0.1228(12) 0.7074(4) 0.049(2) Uani 0.149(18) 1 d . U P A -1
H3S1 H 0.1281 0.0945 0.6700 0.074 Uiso 0.149(18) 1 calc R U P A -1
H3S2 H 0.2131 0.0480 0.7227 0.074 Uiso 0.149(18) 1 calc R U P A -1
H3S3 H 0.1067 0.1232 0.7290 0.074 Uiso 0.149(18) 1 calc R U P A -1
O1S' O 0.2092(11) 0.3558(17) 0.6692(6) 0.0400(17) Uani 0.351(18) 1 d . U P A -2
C1S' C 0.249(2) 0.334(3) 0.7695(10) 0.062(7) Uani 0.351(18) 1 d . U P A -2
H1S4 H 0.2384 0.2530 0.7946 0.093 Uiso 0.351(18) 1 calc R U P A -2
H1S5 H 0.3232 0.3552 0.7749 0.093 Uiso 0.351(18) 1 calc R U P A -2
H1S6 H 0.2135 0.4278 0.7763 0.093 Uiso 0.351(18) 1 calc R U P A -2
C2S' C 0.2057(8) 0.2782(12) 0.7084(4) 0.0400(17) Uani 0.351(18) 1 d . U P A -2
C3S' C 0.1595(9) 0.1228(12) 0.7074(4) 0.049(2) Uani 0.351(18) 1 d . U P A -2
H3S4 H 0.1667 0.0853 0.7446 0.074 Uiso 0.351(18) 1 calc R U P A -2
H3S5 H 0.0864 0.1281 0.6897 0.074 Uiso 0.351(18) 1 calc R U P A -2
H3S6 H 0.1948 0.0523 0.6873 0.074 Uiso 0.351(18) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 1.957(3) . ?
Pd1 O1 1.971(3) . ?
Pd1 O2 1.977(3) . ?
Pd1 N3 2.061(3) . ?
Pd2 N4 1.970(3) . ?
Pd2 O3 1.971(3) . ?
Pd2 O4 1.971(3) . ?
Pd2 N1 2.054(4) 2_656 ?
O1 C8 1.332(5) . ?
O2 C14 1.279(4) . ?
O3 C23 1.327(6) . ?
O4 C29 1.290(5) . ?
N1 C5 1.352(5) . ?
N1 C1 1.364(5) . ?
N1 Pd2 2.054(4) 2_656 ?
N2 C6 1.321(5) . ?
N2 C7 1.417(5) . ?
N3 C16 1.339(5) . ?
N3 C20 1.351(5) . ?
N4 C21 1.319(5) . ?
N4 C22 1.419(5) . ?
C1 C2 1.363(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.498(5) . ?
C6 C13 1.387(5) . ?
C7 C8 1.404(5) . ?
C7 C12 1.404(5) . ?
C8 C9 1.401(7) . ?
C9 C10 1.376(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.402(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.496(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.502(6) . ?
C21 C28 1.411(5) . ?
C22 C27 1.398(7) . ?
C22 C23 1.411(7) . ?
C23 C24 1.407(6) . ?
C24 C25 1.368(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.508(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1S C2S 1.15(5) . ?
C1S C2S 1.33(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.481(15) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O1S' C2S' 1.210(17) . ?
C1S' C2S' 1.60(3) . ?
C1S' H1S4 0.9800 . ?
C1S' H1S5 0.9800 . ?
C1S' H1S6 0.9800 . ?
C2S' C3S' 1.481(15) . ?
C3S' H3S4 0.9800 . ?
C3S' H3S5 0.9800 . ?
C3S' H3S6 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
N2 Pd1 O1 84.34(12) . . ?
N2 Pd1 O2 95.74(11) . . ?
O1 Pd1 O2 179.78(13) . . ?
N2 Pd1 N3 173.59(14) . . ?
O1 Pd1 N3 91.01(13) . . ?
O2 Pd1 N3 88.90(12) . . ?
N4 Pd2 O3 84.46(14) . . ?
N4 Pd2 O4 96.06(12) . . ?
O3 Pd2 O4 179.18(14) . . ?
N4 Pd2 N1 172.69(11) . 2_656 ?
O3 Pd2 N1 90.54(13) . 2_656 ?
O4 Pd2 N1 88.89(12) . 2_656 ?
C8 O1 Pd1 110.4(2) . . ?
C14 O2 Pd1 123.2(2) . . ?
C23 O3 Pd2 110.4(3) . . ?
C29 O4 Pd2 122.8(2) . . ?
C5 N1 C1 117.5(4) . . ?
C5 N1 Pd2 126.5(3) . 2_656 ?
C1 N1 Pd2 115.4(3) . 2_656 ?
C6 N2 C7 126.5(3) . . ?
C6 N2 Pd1 122.0(2) . . ?
C7 N2 Pd1 111.3(2) . . ?
C16 N3 C20 119.0(3) . . ?
C16 N3 Pd1 116.6(3) . . ?
C20 N3 Pd1 124.2(3) . . ?
C21 N4 C22 127.3(4) . . ?
C21 N4 Pd2 121.7(3) . . ?
C22 N4 Pd2 110.8(3) . . ?
C2 C1 N1 123.8(4) . . ?
C2 C1 H1 118.1 . . ?
N1 C1 H1 118.1 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 117.9(4) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 C6 119.4(3) . . ?
C4 C5 C6 119.5(3) . . ?
N2 C6 C13 125.0(3) . . ?
N2 C6 C5 121.3(3) . . ?
C13 C6 C5 113.2(3) . . ?
C8 C7 C12 119.5(4) . . ?
C8 C7 N2 113.1(3) . . ?
C12 C7 N2 127.1(3) . . ?
O1 C8 C9 121.2(4) . . ?
O1 C8 C7 120.3(4) . . ?
C9 C8 C7 118.5(4) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.1(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C6 C13 C14 127.7(3) . . ?
C6 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
O2 C14 C13 125.1(4) . . ?
O2 C14 C15 115.2(3) . . ?
C13 C14 C15 119.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 122.1(4) . . ?
N3 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 118.5(4) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
N3 C20 C19 120.4(4) . . ?
N3 C20 C21 119.4(3) . . ?
C19 C20 C21 119.7(4) . . ?
N4 C21 C28 125.1(4) . . ?
N4 C21 C20 122.4(3) . . ?
C28 C21 C20 112.3(4) . . ?
C27 C22 C23 119.6(4) . . ?
C27 C22 N4 127.3(4) . . ?
C23 C22 N4 112.9(4) . . ?
O3 C23 C24 119.7(5) . . ?
O3 C23 C22 120.7(4) . . ?
C24 C23 C22 119.5(5) . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 119.5(6) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C29 C28 C21 127.4(4) . . ?
C29 C28 H28 116.3 . . ?
C21 C28 H28 116.3 . . ?
O4 C29 C28 126.0(4) . . ?
O4 C29 C30 114.1(4) . . ?
C28 C29 C30 119.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 119(3) . . ?
O1S C2S C3S 133(2) . . ?
C1S C2S C3S 109(3) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C2S' C1S' H1S4 109.5 . . ?
C2S' C1S' H1S5 109.5 . . ?
H1S4 C1S' H1S5 109.5 . . ?
C2S' C1S' H1S6 109.5 . . ?
H1S4 C1S' H1S6 109.5 . . ?
H1S5 C1S' H1S6 109.5 . . ?
O1S' C2S' C3S' 125.7(13) . . ?
O1S' C2S' C1S' 123.5(12) . . ?
C3S' C2S' C1S' 110.8(12) . . ?
C2S' C3S' H3S4 109.5 . . ?
C2S' C3S' H3S5 109.5 . . ?
H3S4 C3S' H3S5 109.5 . . ?
C2S' C3S' H3S6 109.5 . . ?
H3S4 C3S' H3S6 109.5 . . ?
H3S5 C3S' H3S6 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
C5 N1 C1 C2 2.9(6) . . . . ?
Pd2 N1 C1 C2 -169.0(3) 2_656 . . . ?
N1 C1 C2 C3 0.4(7) . . . . ?
C1 C2 C3 C4 -2.8(6) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
C1 N1 C5 C4 -3.8(5) . . . . ?
Pd2 N1 C5 C4 167.1(3) 2_656 . . . ?
C1 N1 C5 C6 169.3(3) . . . . ?
Pd2 N1 C5 C6 -19.8(5) 2_656 . . . ?
C3 C4 C5 N1 1.5(6) . . . . ?
C3 C4 C5 C6 -171.6(4) . . . . ?
C7 N2 C6 C13 171.8(4) . . . . ?
Pd1 N2 C6 C13 -13.0(6) . . . . ?
C7 N2 C6 C5 -17.1(6) . . . . ?
Pd1 N2 C6 C5 158.1(3) . . . . ?
N1 C5 C6 N2 126.2(4) . . . . ?
C4 C5 C6 N2 -60.6(5) . . . . ?
N1 C5 C6 C13 -61.7(5) . . . . ?
C4 C5 C6 C13 111.5(4) . . . . ?
C6 N2 C7 C8 170.6(4) . . . . ?
Pd1 N2 C7 C8 -5.0(4) . . . . ?
C6 N2 C7 C12 -15.6(6) . . . . ?
Pd1 N2 C7 C12 168.8(3) . . . . ?
Pd1 O1 C8 C9 -174.4(5) . . . . ?
Pd1 O1 C8 C7 5.5(5) . . . . ?
C12 C7 C8 O1 -174.7(4) . . . . ?
N2 C7 C8 O1 -0.4(6) . . . . ?
C12 C7 C8 C9 5.2(7) . . . . ?
N2 C7 C8 C9 179.5(5) . . . . ?
O1 C8 C9 C10 177.0(6) . . . . ?
C7 C8 C9 C10 -2.9(9) . . . . ?
C8 C9 C10 C11 -0.2(11) . . . . ?
C9 C10 C11 C12 0.9(10) . . . . ?
C10 C11 C12 C7 1.6(7) . . . . ?
C8 C7 C12 C11 -4.6(6) . . . . ?
N2 C7 C12 C11 -178.0(4) . . . . ?
N2 C6 C13 C14 4.9(7) . . . . ?
C5 C6 C13 C14 -166.9(4) . . . . ?
Pd1 O2 C14 C13 -5.8(6) . . . . ?
Pd1 O2 C14 C15 176.0(3) . . . . ?
C6 C13 C14 O2 5.9(7) . . . . ?
C6 C13 C14 C15 -175.9(4) . . . . ?
C20 N3 C16 C17 -1.6(6) . . . . ?
Pd1 N3 C16 C17 173.8(3) . . . . ?
N3 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C16 N3 C20 C19 2.6(6) . . . . ?
Pd1 N3 C20 C19 -172.4(3) . . . . ?
C16 N3 C20 C21 -169.6(4) . . . . ?
Pd1 N3 C20 C21 15.3(5) . . . . ?
C18 C19 C20 N3 -1.8(6) . . . . ?
C18 C19 C20 C21 170.4(4) . . . . ?
C22 N4 C21 C28 -174.0(3) . . . . ?
Pd2 N4 C21 C28 11.0(5) . . . . ?
C22 N4 C21 C20 11.1(5) . . . . ?
Pd2 N4 C21 C20 -163.8(3) . . . . ?
N3 C20 C21 N4 -124.1(4) . . . . ?
C19 C20 C21 N4 63.6(5) . . . . ?
N3 C20 C21 C28 60.4(5) . . . . ?
C19 C20 C21 C28 -111.9(4) . . . . ?
C21 N4 C22 C27 17.3(6) . . . . ?
Pd2 N4 C22 C27 -167.3(3) . . . . ?
C21 N4 C22 C23 -167.6(3) . . . . ?
Pd2 N4 C22 C23 7.8(4) . . . . ?
Pd2 O3 C23 C24 175.3(3) . . . . ?
Pd2 O3 C23 C22 -2.4(4) . . . . ?
C27 C22 C23 O3 171.8(3) . . . . ?
N4 C22 C23 O3 -3.8(5) . . . . ?
C27 C22 C23 C24 -5.9(6) . . . . ?
N4 C22 C23 C24 178.6(4) . . . . ?
O3 C23 C24 C25 -174.6(4) . . . . ?
C22 C23 C24 C25 3.1(7) . . . . ?
C23 C24 C25 C26 0.3(8) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
C25 C26 C27 C22 -1.9(7) . . . . ?
C23 C22 C27 C26 5.2(6) . . . . ?
N4 C22 C27 C26 -179.9(4) . . . . ?
N4 C21 C28 C29 -2.4(6) . . . . ?
C20 C21 C28 C29 172.9(4) . . . . ?
Pd2 O4 C29 C28 1.1(5) . . . . ?
Pd2 O4 C29 C30 178.7(3) . . . . ?
C21 C28 C29 O4 -4.6(6) . . . . ?
C21 C28 C29 C30 177.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O3 0.95 2.44 2.964(6) 114.7 2_656
C4 H4 O1S' 0.95 2.32 3.115(14) 140.2 .
C16 H16 O1 0.95 2.57 3.028(5) 110.0 .
C27 H27 O1S' 0.95 2.57 3.380(17) 142.9 2_556
C1S H1S2 N3 0.98 2.42 3.39(5) 168.5 2_556
C3S' H3S4 O1 0.98 2.61 3.192(10) 118.4 2_546

_refine_diff_density_max         1.100
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.152

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_4
_audit_block_doi                 10.5517/ccdc.csd.cc1mfb8n
_database_code_depnum_ccdc_archive 'CCDC 1502361'
_audit_update_record             
;
2016-09-02 deposited with the CCDC.
2016-11-21 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         ?
_chemical_formula_sum            'C50 H34 Cl6 N8 O8 Pd4'
_chemical_formula_weight         1513.15
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.412(4)
_cell_length_b                   13.358(3)
_cell_length_c                   17.436(4)
_cell_angle_alpha                111.520(7)
_cell_angle_beta                 106.400(11)
_cell_angle_gamma                91.530(15)
_cell_volume                     2552.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9554
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      42.70
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.151
_exptl_absorpt_coefficient_mu    1.765
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179839
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.667
_diffrn_reflns_theta_max         43.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             37874
_reflns_number_gt                27956
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_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)+(0.0557P)²+3.0811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_number_reflns         37874
_refine_ls_number_parameters     723
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.72729(2) 0.38288(2) 0.27222(2) 0.01306(2) Uani 1 1 d . . . . .
Pd2 Pd 0.58758(2) 0.13927(2) 0.16750(2) 0.01464(2) Uani 1 1 d . . . . .
Pd3 Pd 0.52709(2) 0.29943(2) 0.35746(2) 0.01486(2) Uani 1 1 d . . . . .
Pd4 Pd 0.77048(2) 0.20504(2) 0.37546(2) 0.01473(2) Uani 1 1 d . . . . .
O1 O 0.82543(15) 0.40511(15) 0.07742(11) 0.0269(3) Uani 1 1 d . . . . .
O2 O 0.83503(11) 0.29077(11) 0.31756(9) 0.0162(2) Uani 1 1 d . . . . .
O3 O 0.55251(15) 0.24179(14) -0.02612(10) 0.0246(3) Uani 1 1 d . . . . .
O4 O 0.47274(12) 0.21096(12) 0.22467(9) 0.0188(2) Uani 1 1 d . . . . .
O5 O 0.54297(14) 0.39102(15) 0.60828(10) 0.0263(3) Uani 1 1 d . . . . .
O6 O 0.63899(12) 0.41372(11) 0.35911(9) 0.0171(2) Uani 1 1 d . . . . .
O7 O 0.69295(19) 0.14106(16) 0.56372(12) 0.0358(4) Uani 1 1 d . . . . .
O8 O 0.67272(12) 0.08686(12) 0.26307(9) 0.0184(2) Uani 1 1 d . . . . .
N1 N 0.64543(14) 0.47018(13) 0.21059(10) 0.0167(2) Uani 1 1 d . . . . .
N2 N 0.80827(13) 0.35702(13) 0.18859(10) 0.0153(2) Uani 1 1 d . . . . .
N3 N 0.67554(14) 0.07634(13) 0.08538(10) 0.0170(2) Uani 1 1 d . . . . .
N4 N 0.51728(14) 0.19735(13) 0.08196(10) 0.0166(2) Uani 1 1 d . . . . .
N5 N 0.42672(14) 0.20956(14) 0.38599(11) 0.0186(3) Uani 1 1 d . . . . .
N6 N 0.57688(13) 0.38071(14) 0.48167(10) 0.0169(2) Uani 1 1 d . . . . .
N7 N 0.85163(14) 0.30308(13) 0.49882(10) 0.0174(2) Uani 1 1 d . . . . .
N8 N 0.70216(14) 0.13056(14) 0.43008(10) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.55957(17) 0.52376(17) 0.22739(14) 0.0214(3) Uani 1 1 d . . . . .
H1 H 0.5323 0.5214 0.2725 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5105(2) 0.5828(2) 0.17900(17) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.4497 0.6207 0.1909 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5503(2) 0.5862(2) 0.11347(17) 0.0299(4) Uani 1 1 d . . . . .
H3 H 0.5174 0.6267 0.0803 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6390(2) 0.5298(2) 0.09675(15) 0.0266(4) Uani 1 1 d . . . . .
H4 H 0.6675 0.5310 0.0519 0.032 Uiso 1 1 calc R U . . .
C5 C 0.68521(17) 0.47169(15) 0.14630(12) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.78116(16) 0.40780(15) 0.13298(12) 0.0174(3) Uani 1 1 d . . . . .
C7 C 0.88802(15) 0.28555(14) 0.19463(11) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.95493(18) 0.24858(18) 0.14026(13) 0.0218(3) Uani 1 1 d . . . . .
H8 H 0.9534 0.2763 0.0971 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0237(2) 0.1709(2) 0.15001(16) 0.0272(4) Uani 1 1 d . . . . .
H9 H 1.0692 0.1457 0.1131 0.033 Uiso 1 1 calc R U . . .
C10 C 1.02695(19) 0.12969(19) 0.21282(15) 0.0258(4) Uani 1 1 d . . . . .
H10 H 1.0732 0.0754 0.2177 0.031 Uiso 1 1 calc R U . . .
C11 C 0.96266(17) 0.16757(16) 0.26877(13) 0.0202(3) Uani 1 1 d . . . . .
H11 H 0.9651 0.1394 0.3118 0.024 Uiso 1 1 calc R U . . .
C12 C 0.89511(15) 0.24674(15) 0.26120(11) 0.0158(3) Uani 1 1 d . . . . .
C13 C 0.74398(18) 0.00096(17) 0.08499(14) 0.0224(3) Uani 1 1 d . . . . .
H13 H 0.7587 -0.0256 0.1300 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7944(2) -0.0397(2) 0.01988(16) 0.0283(4) Uani 1 1 d . . . . .
H14 H 0.8406 -0.0954 0.0189 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7758(2) 0.0028(2) -0.04321(16) 0.0304(5) Uani 1 1 d . . . . .
H15 H 0.8103 -0.0228 -0.0877 0.037 Uiso 1 1 calc R U . . .
C16 C 0.70658(19) 0.08284(19) -0.04159(13) 0.0238(4) Uani 1 1 d . . . . .
H16 H 0.6946 0.1140 -0.0838 0.029 Uiso 1 1 calc R U . . .
C17 C 0.65565(16) 0.11622(15) 0.02239(11) 0.0172(3) Uani 1 1 d . . . . .
C18 C 0.57017(16) 0.19381(15) 0.02365(11) 0.0173(3) Uani 1 1 d . . . . .
C19 C 0.42835(15) 0.25536(15) 0.09907(11) 0.0167(3) Uani 1 1 d . . . . .
C20 C 0.36057(17) 0.30238(18) 0.04631(14) 0.0218(3) Uani 1 1 d . . . . .
H20 H 0.3753 0.2999 -0.0049 0.026 Uiso 1 1 calc R U . . .
C21 C 0.27155(19) 0.3527(2) 0.06967(16) 0.0277(4) Uani 1 1 d . . . . .
H21 H 0.2256 0.3852 0.0345 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2494(2) 0.3557(2) 0.14420(17) 0.0302(4) Uani 1 1 d . . . . .
H22 H 0.1882 0.3900 0.1595 0.036 Uiso 1 1 calc R U . . .
C23 C 0.31618(18) 0.30863(19) 0.19647(15) 0.0250(4) Uani 1 1 d . . . . .
H23 H 0.3000 0.3100 0.2469 0.030 Uiso 1 1 calc R U . . .
C24 C 0.40633(16) 0.25975(16) 0.17474(12) 0.0180(3) Uani 1 1 d . . . . .
C25 C 0.35338(18) 0.12024(18) 0.33105(15) 0.0233(3) Uani 1 1 d . . . . .
H25 H 0.3461 0.0935 0.2710 0.028 Uiso 1 1 calc R U . . .
C26 C 0.28724(19) 0.0655(2) 0.36020(17) 0.0269(4) Uani 1 1 d . . . . .
H26 H 0.2356 0.0017 0.3207 0.032 Uiso 1 1 calc R U . . .
C27 C 0.29817(19) 0.1057(2) 0.44782(17) 0.0281(4) Uani 1 1 d . . . . .
H27 H 0.2533 0.0700 0.4689 0.034 Uiso 1 1 calc R U . . .
C28 C 0.37503(18) 0.1987(2) 0.50486(15) 0.0246(4) Uani 1 1 d . . . . .
H28 H 0.3834 0.2271 0.5651 0.029 Uiso 1 1 calc R U . . .
C29 C 0.43897(16) 0.24892(17) 0.47219(13) 0.0186(3) Uani 1 1 d . . . . .
C30 C 0.52569(16) 0.34881(17) 0.52947(12) 0.0188(3) Uani 1 1 d . . . . .
C31 C 0.65892(15) 0.47115(15) 0.50987(11) 0.0164(3) Uani 1 1 d . . . . .
C32 C 0.71096(16) 0.54337(17) 0.59592(12) 0.0203(3) Uani 1 1 d . . . . .
H32 H 0.6905 0.5337 0.6416 0.024 Uiso 1 1 calc R U . . .
C33 C 0.79281(18) 0.62951(18) 0.61457(14) 0.0234(3) Uani 1 1 d . . . . .
H33 H 0.8287 0.6779 0.6731 0.028 Uiso 1 1 calc R U . . .
C34 C 0.82251(18) 0.64527(17) 0.54830(14) 0.0223(3) Uani 1 1 d . . . . .
H34 H 0.8774 0.7051 0.5615 0.027 Uiso 1 1 calc R U . . .
C35 C 0.77177(17) 0.57319(16) 0.46224(13) 0.0197(3) Uani 1 1 d . . . . .
H35 H 0.7924 0.5836 0.4169 0.024 Uiso 1 1 calc R U . . .
C36 C 0.69100(15) 0.48614(14) 0.44306(11) 0.0156(3) Uani 1 1 d . . . . .
C37 C 0.92916(16) 0.39045(16) 0.52781(13) 0.0198(3) Uani 1 1 d . . . . .
H37 H 0.9530 0.4098 0.4873 0.024 Uiso 1 1 calc R U . . .
C38 C 0.97606(19) 0.45421(18) 0.61618(14) 0.0248(4) Uani 1 1 d . . . . .
H38 H 1.0318 0.5158 0.6357 0.030 Uiso 1 1 calc R U . . .
C39 C 0.9403(2) 0.4265(2) 0.67501(15) 0.0316(5) Uani 1 1 d . . . . .
H39 H 0.9707 0.4693 0.7355 0.038 Uiso 1 1 calc R U . . .
C40 C 0.8590(2) 0.3347(2) 0.64431(14) 0.0309(5) Uani 1 1 d . . . . .
H40 H 0.8334 0.3141 0.6836 0.037 Uiso 1 1 calc R U . . .
C41 C 0.81655(19) 0.27445(17) 0.55590(13) 0.0218(3) Uani 1 1 d . . . . .
C42 C 0.72946(19) 0.17428(17) 0.51739(13) 0.0227(3) Uani 1 1 d . . . . .
C43 C 0.62121(16) 0.04030(15) 0.37045(12) 0.0185(3) Uani 1 1 d . . . . .
C44 C 0.55483(19) -0.02627(18) 0.39026(14) 0.0232(3) Uani 1 1 d . . . . .
H44 H 0.5606 -0.0114 0.4490 0.028 Uiso 1 1 calc R U . . .
C45 C 0.4798(2) -0.11496(19) 0.32336(16) 0.0280(4) Uani 1 1 d . . . . .
H45 H 0.4344 -0.1605 0.3367 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4709(2) -0.13708(19) 0.23765(16) 0.0282(4) Uani 1 1 d . . . . .
H46 H 0.4206 -0.1985 0.1926 0.034 Uiso 1 1 calc R U . . .
C47 C 0.53536(19) -0.06974(17) 0.21703(14) 0.0241(4) Uani 1 1 d . . . . .
H47 H 0.5288 -0.0849 0.1581 0.029 Uiso 1 1 calc R U . . .
C48 C 0.60888(16) 0.01939(15) 0.28273(12) 0.0180(3) Uani 1 1 d . . . . .
C49 C 0.90872(19) 0.3261(2) -0.08897(16) 0.0396(6) Uani 0.537(10) 1 d D . P A 1
H49 H 0.9053 0.3639 -0.0286 0.047 Uiso 0.537(10) 1 calc R U P A 1
Cl1 Cl 1.01538(6) 0.40565(7) -0.09801(5) 0.04040(15) Uani 0.537(10) 1 d D . P A
1
Cl2 Cl 0.95039(17) 0.19948(10) -0.09494(12) 0.1026(6) Uani 0.537(10) 1 d D . P
A 1
Cl3 Cl 0.78146(15) 0.3438(5) -0.1589(2) 0.0638(11) Uani 0.537(10) 1 d D . P A 1
C49' C 0.90872(19) 0.3261(2) -0.08897(16) 0.0396(6) Uani 0.463(10) 1 d D . P A
2
H49' H 0.8888 0.3644 -0.0348 0.047 Uiso 0.463(10) 1 calc R U P A 2
Cl1' Cl 1.01538(6) 0.40565(7) -0.09801(5) 0.04040(15) Uani 0.463(10) 1 d . . P
A 2
Cl2' Cl 0.95039(17) 0.19948(10) -0.09494(12) 0.1026(6) Uani 0.463(10) 1 d . . P
A 2
Cl3' Cl 0.7877(2) 0.2726(7) -0.1802(2) 0.0656(17) Uani 0.463(10) 1 d D . P A 2
C50 C 0.8545(4) -0.1031(5) 0.3339(4) 0.58(3) Uani 0.613(5) 1 d D . P B 3
H50 H 0.8126 -0.0398 0.3509 0.690 Uiso 0.613(5) 1 calc R U P B 3
Cl4 Cl 0.7983(8) -0.2208(6) 0.3383(7) 0.279(6) Uani 0.613(5) 1 d D . P B 3
Cl5 Cl 0.9847(11) -0.0920(10) 0.4085(12) 0.517(14) Uani 0.613(5) 1 d D . P B 3
Cl6 Cl 0.8453(8) -0.1573(7) 0.2261(5) 0.433(9) Uani 0.613(5) 1 d D . P B 3
C50' C 0.8545(4) -0.1031(5) 0.3339(4) 0.58(3) Uani 0.387(5) 1 d D . P B 4
H50' H 0.8144 -0.0385 0.3513 0.690 Uiso 0.387(5) 1 calc R U P B 4
Cl4' Cl 0.9974(3) -0.0856(3) 0.3380(3) 0.0777(13) Uani 0.387(5) 1 d D . P B 4
Cl5' Cl 0.8026(4) -0.2058(4) 0.2279(5) 0.181(5) Uani 0.387(5) 1 d D . P B 4
Cl6' Cl 0.8751(11) -0.1880(6) 0.3923(6) 0.170(5) Uani 0.387(5) 1 d D . P B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 1.9320(15) . ?
Pd1 N1 1.9782(16) . ?
Pd1 O2 2.0326(14) . ?
Pd1 O6 2.0422(13) . ?
Pd1 Pd2 3.2375(9) . ?
Pd2 N4 1.9335(15) . ?
Pd2 N3 1.9994(16) . ?
Pd2 O4 2.0291(15) . ?
Pd2 O8 2.0700(14) . ?
Pd3 N6 1.9326(16) . ?
Pd3 N5 1.9872(16) . ?
Pd3 O6 2.0229(14) . ?
Pd3 O4 2.0689(14) . ?
Pd4 N8 1.9293(16) . ?
Pd4 N7 1.9989(17) . ?
Pd4 O8 2.0224(15) . ?
Pd4 O2 2.0564(13) . ?
O1 C6 1.232(2) . ?
O2 C12 1.371(2) . ?
O3 C18 1.233(2) . ?
O4 C24 1.379(2) . ?
O5 C30 1.229(2) . ?
O6 C36 1.375(2) . ?
O7 C42 1.230(2) . ?
O8 C48 1.378(2) . ?
N1 C1 1.341(2) . ?
N1 C5 1.353(2) . ?
N2 C6 1.351(2) . ?
N2 C7 1.403(2) . ?
N3 C13 1.334(3) . ?
N3 C17 1.354(2) . ?
N4 C18 1.345(2) . ?
N4 C19 1.404(2) . ?
N5 C25 1.335(3) . ?
N5 C29 1.358(3) . ?
N6 C30 1.351(2) . ?
N6 C31 1.398(2) . ?
N7 C37 1.333(3) . ?
N7 C41 1.357(2) . ?
N8 C42 1.349(3) . ?
N8 C43 1.404(3) . ?
C1 C2 1.388(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.505(3) . ?
C7 C8 1.398(2) . ?
C7 C12 1.418(2) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.502(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.402(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.508(3) . ?
C31 C32 1.399(3) . ?
C31 C36 1.409(2) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C37 C38 1.394(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.505(3) . ?
C43 C44 1.391(3) . ?
C43 C48 1.412(3) . ?
C44 C45 1.395(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(3) . ?
C47 H47 0.9500 . ?
C49 Cl1 1.753(2) . ?
C49 Cl2 1.757(3) . ?
C49 Cl3 1.784(3) . ?
C49 H49 1.0000 . ?
C49' Cl3' 1.749(3) . ?
C49' Cl1' 1.753(2) . ?
C49' Cl2' 1.757(3) . ?
C49' H49' 1.0000 . ?
C50 Cl6 1.716(5) . ?
C50 Cl5 1.728(5) . ?
C50 Cl4 1.740(5) . ?
C50 H50 1.0000 . ?
C50' Cl4' 1.760(5) . ?
C50' Cl6' 1.763(5) . ?
C50' Cl5' 1.770(5) . ?
C50' H50' 1.0000 . ?

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 N1 82.84(6) . . ?
N2 Pd1 O2 83.71(6) . . ?
N1 Pd1 O2 166.44(6) . . ?
N2 Pd1 O6 178.12(6) . . ?
N1 Pd1 O6 95.29(6) . . ?
O2 Pd1 O6 98.15(6) . . ?
N2 Pd1 Pd2 90.48(5) . . ?
N1 Pd1 Pd2 104.99(5) . . ?
O2 Pd1 Pd2 76.86(5) . . ?
O6 Pd1 Pd2 90.18(4) . . ?
N4 Pd2 N3 81.92(7) . . ?
N4 Pd2 O4 83.60(6) . . ?
N3 Pd2 O4 165.15(6) . . ?
N4 Pd2 O8 175.66(6) . . ?
N3 Pd2 O8 97.50(6) . . ?
O4 Pd2 O8 97.19(6) . . ?
N4 Pd2 Pd1 82.95(5) . . ?
N3 Pd2 Pd1 99.80(5) . . ?
O4 Pd2 Pd1 81.60(5) . . ?
O8 Pd2 Pd1 92.93(4) . . ?
N6 Pd3 N5 82.66(7) . . ?
N6 Pd3 O6 83.62(6) . . ?
N5 Pd3 O6 166.21(6) . . ?
N6 Pd3 O4 179.32(6) . . ?
N5 Pd3 O4 96.67(7) . . ?
O6 Pd3 O4 97.05(6) . . ?
N8 Pd4 N7 82.26(7) . . ?
N8 Pd4 O8 84.73(7) . . ?
N7 Pd4 O8 166.98(6) . . ?
N8 Pd4 O2 176.24(6) . . ?
N7 Pd4 O2 97.58(6) . . ?
O8 Pd4 O2 95.44(6) . . ?
C12 O2 Pd1 109.30(10) . . ?
C12 O2 Pd4 122.99(11) . . ?
Pd1 O2 Pd4 114.53(6) . . ?
C24 O4 Pd2 109.33(11) . . ?
C24 O4 Pd3 116.18(12) . . ?
Pd2 O4 Pd3 118.49(7) . . ?
C36 O6 Pd3 109.86(10) . . ?
C36 O6 Pd1 118.69(11) . . ?
Pd3 O6 Pd1 123.14(7) . . ?
C48 O8 Pd4 108.39(11) . . ?
C48 O8 Pd2 116.77(12) . . ?
Pd4 O8 Pd2 115.52(7) . . ?
C1 N1 C5 121.05(16) . . ?
C1 N1 Pd1 126.38(13) . . ?
C5 N1 Pd1 112.58(12) . . ?
C6 N2 C7 129.07(15) . . ?
C6 N2 Pd1 117.30(12) . . ?
C7 N2 Pd1 113.63(11) . . ?
C13 N3 C17 119.83(17) . . ?
C13 N3 Pd2 128.12(14) . . ?
C17 N3 Pd2 112.00(12) . . ?
C18 N4 C19 127.82(15) . . ?
C18 N4 Pd2 117.02(12) . . ?
C19 N4 Pd2 114.09(11) . . ?
C25 N5 C29 120.42(17) . . ?
C25 N5 Pd3 127.32(14) . . ?
C29 N5 Pd3 112.26(13) . . ?
C30 N6 C31 128.04(16) . . ?
C30 N6 Pd3 117.98(14) . . ?
C31 N6 Pd3 113.85(11) . . ?
C37 N7 C41 119.93(17) . . ?
C37 N7 Pd4 127.67(13) . . ?
C41 N7 Pd4 112.36(13) . . ?
C42 N8 C43 128.31(16) . . ?
C42 N8 Pd4 118.17(14) . . ?
C43 N8 Pd4 113.28(12) . . ?
N1 C1 C2 120.10(19) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.16(19) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 120.69(18) . . ?
N1 C5 C6 116.30(15) . . ?
C4 C5 C6 123.01(17) . . ?
O1 C6 N2 127.22(18) . . ?
O1 C6 C5 121.87(17) . . ?
N2 C6 C5 110.91(14) . . ?
C8 C7 N2 126.08(16) . . ?
C8 C7 C12 119.54(16) . . ?
N2 C7 C12 114.34(15) . . ?
C9 C8 C7 119.38(19) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.98(19) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.27(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.63(19) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
O2 C12 C11 121.84(16) . . ?
O2 C12 C7 118.06(15) . . ?
C11 C12 C7 120.09(16) . . ?
N3 C13 C14 121.37(19) . . ?
N3 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 118.61(19) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N3 C17 C16 121.62(17) . . ?
N3 C17 C18 116.19(15) . . ?
C16 C17 C18 122.11(16) . . ?
O3 C18 N4 127.88(18) . . ?
O3 C18 C17 121.52(16) . . ?
N4 C18 C17 110.55(15) . . ?
C20 C19 C24 120.01(17) . . ?
C20 C19 N4 125.91(17) . . ?
C24 C19 N4 114.02(16) . . ?
C21 C20 C19 119.30(19) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
O4 C24 C23 120.97(17) . . ?
O4 C24 C19 118.94(16) . . ?
C23 C24 C19 120.04(18) . . ?
N5 C25 C26 121.2(2) . . ?
N5 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 118.8(2) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 119.76(19) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
N5 C29 C28 121.05(19) . . ?
N5 C29 C30 116.62(15) . . ?
C28 C29 C30 122.33(18) . . ?
O5 C30 N6 127.9(2) . . ?
O5 C30 C29 121.71(17) . . ?
N6 C30 C29 110.42(16) . . ?
N6 C31 C32 126.17(16) . . ?
N6 C31 C36 114.48(15) . . ?
C32 C31 C36 119.34(17) . . ?
C33 C32 C31 119.87(18) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.58(19) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.03(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.82(18) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
O6 C36 C35 121.47(16) . . ?
O6 C36 C31 118.18(16) . . ?
C35 C36 C31 120.34(17) . . ?
N7 C37 C38 121.61(18) . . ?
N7 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 119.1(2) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 119.1(2) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 118.9(2) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N7 C41 C40 121.3(2) . . ?
N7 C41 C42 116.25(17) . . ?
C40 C41 C42 122.41(18) . . ?
O7 C42 N8 127.9(2) . . ?
O7 C42 C41 121.24(19) . . ?
N8 C42 C41 110.81(16) . . ?
C44 C43 N8 126.44(18) . . ?
C44 C43 C48 119.53(18) . . ?
N8 C43 C48 114.03(16) . . ?
C43 C44 C45 119.6(2) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 119.7(2) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.1 . . ?
O8 C48 C47 120.21(17) . . ?
O8 C48 C43 119.53(17) . . ?
C47 C48 C43 120.25(17) . . ?
Cl1 C49 Cl2 109.86(14) . . ?
Cl1 C49 Cl3 103.62(17) . . ?
Cl2 C49 Cl3 124.6(3) . . ?
Cl1 C49 H49 105.8 . . ?
Cl2 C49 H49 105.8 . . ?
Cl3 C49 H49 105.8 . . ?
Cl3' C49' Cl1' 115.57(17) . . ?
Cl3' C49' Cl2' 95.4(3) . . ?
Cl1' C49' Cl2' 109.86(14) . . ?
Cl3' C49' H49' 111.7 . . ?
Cl1' C49' H49' 111.7 . . ?
Cl2' C49' H49' 111.7 . . ?
Cl6 C50 Cl5 117.3(9) . . ?
Cl6 C50 Cl4 97.2(5) . . ?
Cl5 C50 Cl4 94.2(7) . . ?
Cl6 C50 H50 114.9 . . ?
Cl5 C50 H50 114.9 . . ?
Cl4 C50 H50 114.9 . . ?
Cl4' C50' Cl6' 94.8(5) . . ?
Cl4' C50' Cl5' 97.3(4) . . ?
Cl6' C50' Cl5' 98.0(6) . . ?
Cl4' C50' H50' 120.4 . . ?
Cl6' C50' H50' 120.4 . . ?
Cl5' C50' H50' 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.5(3) . . . . ?
Pd1 N1 C1 C2 179.48(17) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C1 N1 C5 C4 0.7(3) . . . . ?
Pd1 N1 C5 C4 -179.27(17) . . . . ?
C1 N1 C5 C6 -179.51(18) . . . . ?
Pd1 N1 C5 C6 0.5(2) . . . . ?
C3 C4 C5 N1 -0.4(3) . . . . ?
C3 C4 C5 C6 179.9(2) . . . . ?
C7 N2 C6 O1 -3.4(3) . . . . ?
Pd1 N2 C6 O1 177.17(18) . . . . ?
C7 N2 C6 C5 176.40(17) . . . . ?
Pd1 N2 C6 C5 -3.0(2) . . . . ?
N1 C5 C6 O1 -178.60(19) . . . . ?
C4 C5 C6 O1 1.2(3) . . . . ?
N1 C5 C6 N2 1.6(2) . . . . ?
C4 C5 C6 N2 -178.6(2) . . . . ?
C6 N2 C7 C8 -2.4(3) . . . . ?
Pd1 N2 C7 C8 177.04(16) . . . . ?
C6 N2 C7 C12 179.93(18) . . . . ?
Pd1 N2 C7 C12 -0.6(2) . . . . ?
N2 C7 C8 C9 -174.8(2) . . . . ?
C12 C7 C8 C9 2.7(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
Pd1 O2 C12 C11 -170.30(15) . . . . ?
Pd4 O2 C12 C11 -31.5(2) . . . . ?
Pd1 O2 C12 C7 10.63(19) . . . . ?
Pd4 O2 C12 C7 149.38(13) . . . . ?
C10 C11 C12 O2 -176.48(18) . . . . ?
C10 C11 C12 C7 2.6(3) . . . . ?
C8 C7 C12 O2 175.09(17) . . . . ?
N2 C7 C12 O2 -7.1(2) . . . . ?
C8 C7 C12 C11 -4.0(3) . . . . ?
N2 C7 C12 C11 173.82(17) . . . . ?
C17 N3 C13 C14 -1.2(3) . . . . ?
Pd2 N3 C13 C14 176.06(17) . . . . ?
N3 C13 C14 C15 2.5(4) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 -1.6(4) . . . . ?
C13 N3 C17 C16 -1.6(3) . . . . ?
Pd2 N3 C17 C16 -179.25(17) . . . . ?
C13 N3 C17 C18 175.11(18) . . . . ?
Pd2 N3 C17 C18 -2.6(2) . . . . ?
C15 C16 C17 N3 2.9(3) . . . . ?
C15 C16 C17 C18 -173.5(2) . . . . ?
C19 N4 C18 O3 1.0(3) . . . . ?
Pd2 N4 C18 O3 -166.38(18) . . . . ?
C19 N4 C18 C17 -176.40(17) . . . . ?
Pd2 N4 C18 C17 16.3(2) . . . . ?
N3 C17 C18 O3 173.93(19) . . . . ?
C16 C17 C18 O3 -9.4(3) . . . . ?
N3 C17 C18 N4 -8.5(2) . . . . ?
C16 C17 C18 N4 168.16(19) . . . . ?
C18 N4 C19 C20 14.8(3) . . . . ?
Pd2 N4 C19 C20 -177.57(16) . . . . ?
C18 N4 C19 C24 -168.13(18) . . . . ?
Pd2 N4 C19 C24 -0.5(2) . . . . ?
C24 C19 C20 C21 -0.3(3) . . . . ?
N4 C19 C20 C21 176.7(2) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
Pd2 O4 C24 C23 175.80(16) . . . . ?
Pd3 O4 C24 C23 -46.8(2) . . . . ?
Pd2 O4 C24 C19 -1.6(2) . . . . ?
Pd3 O4 C24 C19 135.80(15) . . . . ?
C22 C23 C24 O4 -178.9(2) . . . . ?
C22 C23 C24 C19 -1.6(3) . . . . ?
C20 C19 C24 O4 178.69(18) . . . . ?
N4 C19 C24 O4 1.4(3) . . . . ?
C20 C19 C24 C23 1.3(3) . . . . ?
N4 C19 C24 C23 -175.98(18) . . . . ?
C29 N5 C25 C26 0.4(3) . . . . ?
Pd3 N5 C25 C26 -179.46(16) . . . . ?
N5 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C25 N5 C29 C28 -0.9(3) . . . . ?
Pd3 N5 C29 C28 178.93(16) . . . . ?
C25 N5 C29 C30 178.71(18) . . . . ?
Pd3 N5 C29 C30 -1.5(2) . . . . ?
C27 C28 C29 N5 0.7(3) . . . . ?
C27 C28 C29 C30 -178.90(19) . . . . ?
C31 N6 C30 O5 -2.3(3) . . . . ?
Pd3 N6 C30 O5 -178.00(18) . . . . ?
C31 N6 C30 C29 177.75(17) . . . . ?
Pd3 N6 C30 C29 2.0(2) . . . . ?
N5 C29 C30 O5 179.73(19) . . . . ?
C28 C29 C30 O5 -0.7(3) . . . . ?
N5 C29 C30 N6 -0.3(2) . . . . ?
C28 C29 C30 N6 179.33(18) . . . . ?
C30 N6 C31 C32 5.0(3) . . . . ?
Pd3 N6 C31 C32 -179.10(15) . . . . ?
C30 N6 C31 C36 -176.37(18) . . . . ?
Pd3 N6 C31 C36 -0.5(2) . . . . ?
N6 C31 C32 C33 179.13(19) . . . . ?
C36 C31 C32 C33 0.6(3) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
Pd3 O6 C36 C35 -179.83(14) . . . . ?
Pd1 O6 C36 C35 30.8(2) . . . . ?
Pd3 O6 C36 C31 -0.91(19) . . . . ?
Pd1 O6 C36 C31 -150.25(13) . . . . ?
C34 C35 C36 O6 179.80(17) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
N6 C31 C36 O6 1.0(2) . . . . ?
C32 C31 C36 O6 179.67(16) . . . . ?
N6 C31 C36 C35 179.89(16) . . . . ?
C32 C31 C36 C35 -1.4(3) . . . . ?
C41 N7 C37 C38 0.1(3) . . . . ?
Pd4 N7 C37 C38 177.52(16) . . . . ?
N7 C37 C38 C39 -0.6(3) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C37 N7 C41 C40 0.5(3) . . . . ?
Pd4 N7 C41 C40 -177.4(2) . . . . ?
C37 N7 C41 C42 -179.59(18) . . . . ?
Pd4 N7 C41 C42 2.6(2) . . . . ?
C39 C40 C41 N7 -0.4(4) . . . . ?
C39 C40 C41 C42 179.6(2) . . . . ?
C43 N8 C42 O7 3.8(4) . . . . ?
Pd4 N8 C42 O7 177.8(2) . . . . ?
C43 N8 C42 C41 -176.90(19) . . . . ?
Pd4 N8 C42 C41 -2.9(2) . . . . ?
N7 C41 C42 O7 179.4(2) . . . . ?
C40 C41 C42 O7 -0.7(4) . . . . ?
N7 C41 C42 N8 0.1(3) . . . . ?
C40 C41 C42 N8 180.0(2) . . . . ?
C42 N8 C43 C44 -2.9(3) . . . . ?
Pd4 N8 C43 C44 -177.17(17) . . . . ?
C42 N8 C43 C48 176.5(2) . . . . ?
Pd4 N8 C43 C48 2.3(2) . . . . ?
N8 C43 C44 C45 -178.4(2) . . . . ?
C48 C43 C44 C45 2.2(3) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C44 C45 C46 C47 -1.2(4) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
Pd4 O8 C48 C47 -179.07(16) . . . . ?
Pd2 O8 C48 C47 48.4(2) . . . . ?
Pd4 O8 C48 C43 -0.7(2) . . . . ?
Pd2 O8 C48 C43 -133.23(15) . . . . ?
C46 C47 C48 O8 -179.7(2) . . . . ?
C46 C47 C48 C43 1.9(3) . . . . ?
C44 C43 C48 O8 178.49(18) . . . . ?
N8 C43 C48 O8 -1.0(3) . . . . ?
C44 C43 C48 C47 -3.1(3) . . . . ?
N8 C43 C48 C47 177.38(19) . . . . ?

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
C1 H1 O5 0.95 2.44 3.297(3) 150.6 2_666
C1 H1 O6 0.95 2.58 3.112(2) 115.5 .
C2 H2 Cl3 0.95 2.85 3.734(4) 155.1 2_665
C8 H8 O1 0.95 2.42 3.004(3) 119.3 .
C13 H13 Cl6 0.95 2.88 3.784(6) 158.9 .
C20 H20 O3 0.95 2.43 2.996(3) 117.9 .
C32 H32 O5 0.95 2.39 2.981(3) 119.8 .
C40 H40 Cl3 0.95 2.89 3.779(3) 157.0 1_556
C40 H40 Cl3' 0.95 2.82 3.767(3) 171.3 1_556
C44 H44 O7 0.95 2.41 2.998(3) 119.6 .
C47 H47 O3 0.95 2.40 3.123(3) 133.1 2_655
C49 H49 O1 1.00 2.24 3.179(3) 155.6 .
C49' H49' O1 1.00 2.20 3.179(3) 164.9 .

_refine_diff_density_max         3.008
_refine_diff_density_min         -2.402
_refine_diff_density_rms         0.180

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
####################################################################### 
# 
# 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_5
_audit_block_doi                 10.5517/ccdc.csd.cc1mfb9p
_database_code_depnum_ccdc_archive 'CCDC 1502362'
_audit_update_record             
;
2016-09-02 deposited with the CCDC.
2016-11-21 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         ?
_chemical_formula_sum            'C13 H10 Cl4 N2 O Pd'
_chemical_formula_weight         458.43
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.823(3)
_cell_length_b                   7.1043(14)
_cell_length_c                   16.997(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.137(16)
_cell_angle_gamma                90
_cell_volume                     1548.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      39.73
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    1.886
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_T_max  0.7482
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32693
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.108
_diffrn_reflns_theta_max         24.491
_diffrn_reflns_theta_full        24.491
_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             2574
_reflns_number_gt                2373
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_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)+(0.0596P)²+1.6631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_number_reflns         2574
_refine_ls_number_parameters     217
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      1.014
_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 0.43430(2) 0.71415(3) 0.48073(2) 0.01920(11) Uani 1 1 d . . . . .
Cl1 Cl 0.41633(6) 0.60984(10) 0.35310(4) 0.02974(18) Uani 1 1 d . . . . .
O1 O 0.28175(16) 0.7034(3) 0.50753(12) 0.0252(5) Uani 1 1 d . . . . .
N1 N 0.44879(18) 0.8213(3) 0.58585(14) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.59047(19) 0.7485(3) 0.48184(14) 0.0215(5) Uani 1 1 d . . . . .
C1 C 0.2676(2) 0.7764(4) 0.57878(18) 0.0237(6) Uani 1 1 d . . . . .
C2 C 0.1671(2) 0.7922(4) 0.6122(2) 0.0297(7) Uani 1 1 d . . . . .
H2 H 0.1081 0.7441 0.5850 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1549(2) 0.8774(4) 0.68447(19) 0.0325(7) Uani 1 1 d . . . . .
H3 H 0.0869 0.8878 0.7061 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2397(2) 0.9491(4) 0.72693(18) 0.0303(7) Uani 1 1 d . . . . .
H4 H 0.2290 1.0106 0.7759 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3389(2) 0.9298(4) 0.69705(16) 0.0259(6) Uani 1 1 d . . . . .
H5 H 0.3973 0.9750 0.7258 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3526(2) 0.8433(4) 0.62434(17) 0.0224(6) Uani 1 1 d . . . . .
C7 C 0.5418(2) 0.8695(4) 0.60706(16) 0.0231(6) Uani 1 1 d . . . . .
H7A H 0.5555 0.9284 0.6562 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6241(2) 0.8282(4) 0.55143(16) 0.0222(6) Uani 1 1 d . . . . .
C9 C 0.7282(2) 0.8629(4) 0.56477(18) 0.0281(6) Uani 1 1 d . . . . .
H9 H 0.7506 0.9196 0.6125 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8001(2) 0.8139(4) 0.5073(2) 0.0322(7) Uani 1 1 d . . . . .
H10 H 0.8724 0.8356 0.5155 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7659(2) 0.7340(4) 0.4386(2) 0.0302(7) Uani 1 1 d . . . . .
H11 H 0.8144 0.6997 0.3990 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6603(2) 0.7034(4) 0.42715(18) 0.0264(7) Uani 1 1 d . . . . .
H12 H 0.6372 0.6488 0.3792 0.032 Uiso 1 1 calc R U . . .
C1S C 0.1348(3) 0.6276(6) 0.3585(2) 0.0450(9) Uani 0.4 1 d . . P A 1
H1S H 0.1995 0.6106 0.3907 0.054 Uiso 0.4 1 calc R U P A 1
Cl1S Cl 0.8406(5) 1.1934(11) 0.7171(4) 0.071(2) Uani 0.4 1 d . . P B 1
Cl2S Cl 0.0403(3) 0.7661(7) 0.4156(2) 0.0906(11) Uani 0.4 1 d . U P A 1
Cl3S Cl 0.6028(6) 1.0675(11) 0.8223(4) 0.0714(19) Uani 0.4 1 d . . P C 1
C2S C 0.1348(3) 0.6276(6) 0.3585(2) 0.0450(9) Uani 0.6 1 d . . P D 2
H2S H 0.2041 0.6353 0.3854 0.054 Uiso 0.6 1 calc R U P D 2
Cl4S Cl 0.8830(3) 1.1831(7) 0.7001(3) 0.0644(12) Uani 0.6 1 d . . P E 2
Cl5S Cl 0.03395(10) 0.6061(3) 0.42921(10) 0.0501(4) Uani 0.6 1 d . . P D 2
Cl6S Cl 0.6277(4) 1.0854(7) 0.7982(2) 0.0452(8) Uani 0.6 1 d . . P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 1.951(2) . ?
Pd1 O1 2.011(2) . ?
Pd1 N2 2.017(3) . ?
Pd1 Cl1 2.3034(10) . ?
O1 C1 1.330(4) . ?
N1 C7 1.292(4) . ?
N1 C6 1.406(4) . ?
N2 C12 1.332(4) . ?
N2 C8 1.379(4) . ?
C1 C2 1.414(4) . ?
C1 C6 1.418(4) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.448(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.376(4) . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C1S Cl3S 1.570(8) 4_575 ?
C1S Cl1S 1.835(8) 3_676 ?
C1S Cl2S 1.839(5) . ?
C1S H1S 1.0000 . ?
Cl1S C1S 1.835(8) 3_676 ?
Cl3S C1S 1.570(8) 4_676 ?
C2S Cl4S 1.688(6) 3_676 ?
C2S Cl5S 1.774(4) . ?
C2S Cl6S 1.829(6) 4_575 ?
C2S H2S 1.0000 . ?
Cl4S C2S 1.688(6) 3_676 ?
Cl6S C2S 1.830(6) 4_676 ?

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 O1 84.14(9) . . ?
N1 Pd1 N2 81.48(10) . . ?
O1 Pd1 N2 165.60(9) . . ?
N1 Pd1 Cl1 175.80(7) . . ?
O1 Pd1 Cl1 96.08(6) . . ?
N2 Pd1 Cl1 98.33(7) . . ?
C1 O1 Pd1 109.02(18) . . ?
C7 N1 C6 130.6(3) . . ?
C7 N1 Pd1 116.4(2) . . ?
C6 N1 Pd1 112.82(18) . . ?
C12 N2 C8 119.2(3) . . ?
C12 N2 Pd1 129.3(2) . . ?
C8 N2 Pd1 111.47(18) . . ?
O1 C1 C2 121.5(3) . . ?
O1 C1 C6 121.5(3) . . ?
C2 C1 C6 117.0(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 N1 125.1(3) . . ?
C5 C6 C1 122.3(3) . . ?
N1 C6 C1 112.5(2) . . ?
N1 C7 C8 116.0(3) . . ?
N1 C7 H7A 122.0 . . ?
C8 C7 H7A 122.0 . . ?
C9 C8 N2 121.1(3) . . ?
C9 C8 C7 124.3(3) . . ?
N2 C8 C7 114.6(2) . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 121.5(3) . . ?
N2 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
Cl3S C1S Cl1S 112.5(4) 4_575 3_676 ?
Cl3S C1S Cl2S 120.5(4) 4_575 . ?
Cl1S C1S Cl2S 96.5(3) 3_676 . ?
Cl3S C1S H1S 108.8 4_575 . ?
Cl1S C1S H1S 108.8 3_676 . ?
Cl2S C1S H1S 108.8 . . ?
Cl4S C2S Cl5S 111.7(3) 3_676 . ?
Cl4S C2S Cl6S 108.8(3) 3_676 4_575 ?
Cl5S C2S Cl6S 105.8(3) . 4_575 ?
Cl4S C2S H2S 110.1 3_676 . ?
Cl5S C2S H2S 110.1 . . ?
Cl6S C2S H2S 110.1 4_575 . ?

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 O1 C1 C2 178.2(2) . . . . ?
Pd1 O1 C1 C6 -1.3(3) . . . . ?
O1 C1 C2 C3 -176.7(3) . . . . ?
C6 C1 C2 C3 2.8(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 N1 177.4(3) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C7 N1 C6 C5 1.1(5) . . . . ?
Pd1 N1 C6 C5 -174.6(2) . . . . ?
C7 N1 C6 C1 177.7(3) . . . . ?
Pd1 N1 C6 C1 2.0(3) . . . . ?
O1 C1 C6 C5 176.3(2) . . . . ?
C2 C1 C6 C5 -3.2(4) . . . . ?
O1 C1 C6 N1 -0.5(4) . . . . ?
C2 C1 C6 N1 -180.0(2) . . . . ?
C6 N1 C7 C8 -178.7(3) . . . . ?
Pd1 N1 C7 C8 -3.2(3) . . . . ?
C12 N2 C8 C9 0.5(4) . . . . ?
Pd1 N2 C8 C9 179.6(2) . . . . ?
C12 N2 C8 C7 -179.3(2) . . . . ?
Pd1 N2 C8 C7 -0.2(3) . . . . ?
N1 C7 C8 C9 -177.6(3) . . . . ?
N1 C7 C8 N2 2.2(4) . . . . ?
N2 C8 C9 C10 -0.9(4) . . . . ?
C7 C8 C9 C10 178.9(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C8 N2 C12 C11 0.2(4) . . . . ?
Pd1 N2 C12 C11 -178.7(2) . . . . ?
C10 C11 C12 N2 -0.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 Cl5S 0.95 2.98 3.784(4) 143.6 .
C7 H7A Cl6S 0.95 2.81 3.756(5) 171.2 .
C9 H9 Cl1S 0.95 2.87 3.778(8) 159.2 .
C9 H9 Cl4S 0.95 2.93 3.792(6) 151.4 .
C11 H11 Cl2S 0.95 2.95 3.549(5) 122.4 1_655
C11 H11 Cl5S 0.95 2.94 3.559(4) 124.3 1_655
C12 H12 Cl1 0.95 2.88 3.435(3) 118.5 .
C1S H1S Cl1 1.00 2.85 3.614(4) 133.3 .
C1S H1S O1 1.00 2.34 3.199(4) 143.3 .
C2S H2S Cl1 1.00 2.78 3.614(4) 140.8 .
C2S H2S O1 1.00 2.35 3.199(4) 142.1 .

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.077

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'

#===END

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
