# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 1036470'
_audit_update_record             
;
2014-11-27 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 Cl2 N4 Pd'
_chemical_formula_sum            'C48 H42 Cl2 N4 Pd'
_chemical_formula_weight         852.16

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   18.764(4)
_cell_length_b                   12.137(2)
_cell_length_c                   21.618(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.27(3)
_cell_angle_gamma                90.00
_cell_volume                     4726.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8919
_exptl_absorpt_correction_T_max  0.9596


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26306
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8255
_reflns_number_gt                6308
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1482P)²+16.7121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8255
_refine_ls_number_parameters     504
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.2883
_refine_ls_wR_factor_gt          0.2662
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.55917(3) 0.36776(5) 0.72798(3) 0.0350(3) Uani 1 1 d . . .
Cl2 Cl 0.54167(18) 0.2760(2) 0.63249(12) 0.0706(8) Uani 1 1 d . . .
N2 N 0.6168(3) 0.4945(5) 0.7043(3) 0.0325(14) Uani 1 1 d . . .
N1 N 0.5817(3) 0.4608(5) 0.8096(3) 0.0289(13) Uani 1 1 d . . .
N3 N 0.8958(4) 0.8589(5) 0.8811(4) 0.0399(16) Uani 1 1 d . . .
C34 C 0.9662(4) 0.7148(7) 0.8473(5) 0.042(2) Uani 1 1 d . . .
N4 N 0.7778(3) 0.9591(5) 0.9316(3) 0.0371(15) Uani 1 1 d . . .
C14 C 0.7976(4) 0.8179(6) 0.7405(4) 0.0339(17) Uani 1 1 d . . .
H14 H 0.8379 0.8653 0.7405 0.041 Uiso 1 1 calc R . .
C37 C 1.0322(5) 0.8678(8) 0.7863(5) 0.054(2) Uani 1 1 d . . .
H37 H 1.0535 0.9204 0.7642 0.065 Uiso 1 1 calc R . .
C8 C 0.6490(5) 0.7032(7) 0.9675(5) 0.048(2) Uani 1 1 d . . .
H8 H 0.6321 0.7016 1.0050 0.057 Uiso 1 1 calc R . .
C43 C 0.8315(6) 1.2172(8) 0.8645(6) 0.061(3) Uani 1 1 d . . .
H43 H 0.8144 1.2637 0.8280 0.073 Uiso 1 1 calc R . .
C33 C 0.9461(4) 0.8226(7) 0.8454(4) 0.0379(18) Uani 1 1 d . . .
C16 C 0.6987(4) 0.6972(6) 0.6842(4) 0.0358(18) Uani 1 1 d . . .
H16 H 0.6701 0.6659 0.6448 0.043 Uiso 1 1 calc R . .
C39 C 0.9558(5) 1.0210(7) 0.8162(5) 0.051(2) Uani 1 1 d . . .
H39A H 0.9952 1.0679 0.8088 0.077 Uiso 1 1 calc R . .
H39B H 0.9481 1.0391 0.8580 0.077 Uiso 1 1 calc R . .
H39C H 0.9097 1.0334 0.7820 0.077 Uiso 1 1 calc R . .
C38 C 0.9781(4) 0.9026(8) 0.8159(4) 0.044(2) Uani 1 1 d . . .
C13 C 0.7835(4) 0.7896(6) 0.7985(4) 0.0341(17) Uani 1 1 d . . .
C18 C 0.6144(4) 0.3667(7) 0.9133(4) 0.0403(19) Uani 1 1 d . . .
C6 C 0.6460(4) 0.6279(6) 0.8616(4) 0.0329(17) Uani 1 1 d . . .
C3 C 0.6865(4) 0.6637(6) 0.7416(4) 0.0303(16) Uani 1 1 d . . .
C21 C 0.4699(5) 0.4047(8) 0.9226(5) 0.050(2) Uani 1 1 d . . .
H21 H 0.4214 0.4183 0.9263 0.060 Uiso 1 1 calc R . .
C41 C 0.8205(4) 1.0556(6) 0.9223(4) 0.040(2) Uani 1 1 d . . .
C4 C 0.7246(4) 0.7174(6) 0.7989(4) 0.0321(17) Uani 1 1 d . . .
C11 C 0.7793(4) 0.8726(6) 0.9029(4) 0.0364(18) Uani 1 1 d . . .
C30 C 0.5842(6) 0.5326(8) 0.5905(4) 0.059(3) Uani 1 1 d . . .
C12 C 0.8256(4) 0.8417(7) 0.8604(4) 0.0368(18) Uani 1 1 d . . .
C7 C 0.6190(5) 0.6315(6) 0.9182(4) 0.0401(19) Uani 1 1 d . . .
H7 H 0.5800 0.5836 0.9210 0.048 Uiso 1 1 calc R . .
C5 C 0.7013(4) 0.7044(6) 0.8588(4) 0.0285(16) Uani 1 1 d . . .
C22 C 0.4878(4) 0.4350(6) 0.8665(4) 0.0357(18) Uani 1 1 d . . .
C35 C 1.0228(6) 0.6836(10) 0.8193(6) 0.066(3) Uani 1 1 d . . .
H35 H 1.0391 0.6092 0.8216 0.079 Uiso 1 1 calc R . .
C20 C 0.5221(5) 0.3550(8) 0.9726(4) 0.052(2) Uani 1 1 d . . .
H20 H 0.5095 0.3352 1.0108 0.063 Uiso 1 1 calc R . .
C1 C 0.6192(4) 0.5505(6) 0.8094(4) 0.0315(16) Uani 1 1 d . . .
C23 C 0.4312(5) 0.4860(7) 0.8103(5) 0.048(2) Uani 1 1 d . . .
H23A H 0.3846 0.4446 0.8017 0.071 Uiso 1 1 calc R . .
H23B H 0.4496 0.4838 0.7722 0.071 Uiso 1 1 calc R . .
H23C H 0.4225 0.5626 0.8205 0.071 Uiso 1 1 calc R . .
C2 C 0.6385(4) 0.5693(6) 0.7468(4) 0.0316(16) Uani 1 1 d . . .
C19 C 0.5939(5) 0.3333(8) 0.9675(4) 0.048(2) Uani 1 1 d . . .
H19 H 0.6287 0.2955 1.0013 0.057 Uiso 1 1 calc R . .
C36 C 1.0548(5) 0.7616(8) 0.7883(5) 0.053(2) Uani 1 1 d . . .
H36 H 1.0921 0.7406 0.7687 0.064 Uiso 1 1 calc R . .
C15 C 0.7530(5) 0.7771(7) 0.6833(4) 0.042(2) Uani 1 1 d . . .
H15 H 0.7588 0.8025 0.6435 0.051 Uiso 1 1 calc R . .
C9 C 0.7035(4) 0.7779(7) 0.9639(4) 0.0409(19) Uani 1 1 d . . .
H9 H 0.7236 0.8275 0.9984 0.049 Uiso 1 1 calc R . .
C24 C 0.6913(5) 0.3435(9) 0.9081(5) 0.055(2) Uani 1 1 d . . .
H24A H 0.7189 0.3006 0.9456 0.083 Uiso 1 1 calc R . .
H24B H 0.7171 0.4132 0.9067 0.083 Uiso 1 1 calc R . .
H24C H 0.6880 0.3014 0.8687 0.083 Uiso 1 1 calc R . .
C47 C 0.9090(6) 1.0082(10) 1.0302(5) 0.074(3) Uani 1 1 d . . .
H47A H 0.8703 1.0042 1.0526 0.111 Uiso 1 1 calc R . .
H47B H 0.9548 1.0370 1.0597 0.111 Uiso 1 1 calc R . .
H47C H 0.9182 0.9343 1.0158 0.111 Uiso 1 1 calc R . .
C40 C 0.9344(5) 0.6267(8) 0.8839(6) 0.065(3) Uani 1 1 d . . .
H40A H 0.9389 0.6525 0.9277 0.097 Uiso 1 1 calc R . .
H40B H 0.9623 0.5579 0.8857 0.097 Uiso 1 1 calc R . .
H40C H 0.8820 0.6138 0.8613 0.097 Uiso 1 1 calc R . .
C44 C 0.8938(6) 1.2468(9) 0.9140(7) 0.073(4) Uani 1 1 d . . .
H44 H 0.9191 1.3137 0.9115 0.088 Uiso 1 1 calc R . .
C48 C 0.7267(5) 1.0895(9) 0.8152(5) 0.058(3) Uani 1 1 d . . .
H48A H 0.7099 1.1526 0.7865 0.086 Uiso 1 1 calc R . .
H48B H 0.6872 1.0670 0.8340 0.086 Uiso 1 1 calc R . .
H48C H 0.7389 1.0281 0.7905 0.086 Uiso 1 1 calc R . .
C29 C 0.5993(7) 0.5299(10) 0.5332(6) 0.076(3) Uani 1 1 d U . .
H29 H 0.5664 0.5640 0.4967 0.091 Uiso 1 1 calc R . .
C10 C 0.7281(4) 0.7794(7) 0.9096(4) 0.0389(19) Uani 1 1 d . . .
C42 C 0.7950(4) 1.1217(7) 0.8685(5) 0.046(2) Uani 1 1 d . . .
C25 C 0.6333(5) 0.4886(7) 0.6441(4) 0.0411(19) Uani 1 1 d . . .
C26 C 0.7001(6) 0.4345(9) 0.6444(6) 0.067(3) Uani 1 1 d U . .
C45 C 0.9183(5) 1.1798(10) 0.9657(7) 0.069(3) Uani 1 1 d . . .
H45 H 0.9612 1.2000 0.9990 0.083 Uiso 1 1 calc R . .
C17 C 0.5601(4) 0.4206(6) 0.8645(4) 0.0315(16) Uani 1 1 d . . .
C46 C 0.8831(5) 1.0859(8) 0.9709(5) 0.053(2) Uani 1 1 d . . .
C28 C 0.6609(8) 0.4788(10) 0.5277(7) 0.084(3) Uani 1 1 d U . .
H28 H 0.6696 0.4751 0.4866 0.101 Uiso 1 1 calc R . .
Cl1 Cl 0.49911(14) 0.22983(18) 0.76436(12) 0.0543(6) Uani 1 1 d . . .
C31 C 0.5153(6) 0.5878(10) 0.5974(5) 0.071(3) Uani 1 1 d . . .
H31A H 0.4975 0.6409 0.5623 0.107 Uiso 1 1 calc R . .
H31B H 0.5266 0.6264 0.6389 0.107 Uiso 1 1 calc R . .
H31C H 0.4769 0.5323 0.5956 0.107 Uiso 1 1 calc R . .
C27 C 0.7124(7) 0.4313(10) 0.5803(7) 0.076(3) Uani 1 1 d U . .
H27 H 0.7556 0.3968 0.5747 0.092 Uiso 1 1 calc R . .
C32 C 0.7485(7) 0.3864(11) 0.7017(8) 0.099(5) Uani 1 1 d . . .
H32A H 0.7721 0.4451 0.7317 0.149 Uiso 1 1 calc R . .
H32B H 0.7869 0.3428 0.6903 0.149 Uiso 1 1 calc R . .
H32C H 0.7197 0.3387 0.7223 0.149 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.026(6) . ?
Pd1 N1 2.036(6) . ?
Pd1 Cl1 2.278(2) . ?
Pd1 Cl2 2.287(2) . ?
N2 C2 1.276(10) . ?
N2 C25 1.421(10) . ?
N1 C1 1.298(9) . ?
N1 C17 1.444(9) . ?
N3 C12 1.284(10) . ?
N3 C33 1.445(10) . ?
C34 C33 1.359(12) . ?
C34 C35 1.415(12) . ?
C34 C40 1.545(14) . ?
N4 C11 1.224(10) . ?
N4 C41 1.464(10) . ?
C14 C15 1.377(11) . ?
C14 C13 1.395(11) . ?
C14 H14 0.9500 . ?
C37 C36 1.353(13) . ?
C37 C38 1.409(12) . ?
C37 H37 0.9500 . ?
C8 C7 1.369(12) . ?
C8 C9 1.385(11) . ?
C8 H8 0.9500 . ?
C43 C42 1.362(13) . ?
C43 C44 1.393(16) . ?
C43 H43 0.9500 . ?
C33 C38 1.388(12) . ?
C16 C3 1.384(11) . ?
C16 C15 1.410(10) . ?
C16 H16 0.9500 . ?
C39 C38 1.497(13) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C13 C4 1.413(10) . ?
C13 C12 1.490(11) . ?
C18 C19 1.391(12) . ?
C18 C17 1.406(11) . ?
C18 C24 1.506(11) . ?
C6 C5 1.405(10) . ?
C6 C1 1.447(11) . ?
C6 C7 1.449(11) . ?
C3 C4 1.405(10) . ?
C3 C2 1.481(10) . ?
C21 C20 1.378(13) . ?
C21 C22 1.395(12) . ?
C21 H21 0.9500 . ?
C41 C42 1.383(13) . ?
C41 C46 1.388(12) . ?
C4 C5 1.487(10) . ?
C11 C12 1.480(11) . ?
C11 C10 1.516(11) . ?
C30 C29 1.345(14) . ?
C30 C25 1.370(13) . ?
C30 C31 1.501(16) . ?
C7 H7 0.9500 . ?
C5 C10 1.407(11) . ?
C22 C17 1.381(10) . ?
C22 C23 1.504(12) . ?
C35 C36 1.388(14) . ?
C35 H35 0.9500 . ?
C20 C19 1.408(13) . ?
C20 H20 0.9500 . ?
C1 C2 1.512(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19 0.9500 . ?
C36 H36 0.9500 . ?
C15 H15 0.9500 . ?
C9 C10 1.377(11) . ?
C9 H9 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C47 C46 1.558(15) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C44 C45 1.353(17) . ?
C44 H44 0.9500 . ?
C48 C42 1.515(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 C28 1.347(18) . ?
C29 H29 0.9500 . ?
C25 C26 1.413(13) . ?
C26 C32 1.439(18) . ?
C26 C27 1.468(16) . ?
C45 C46 1.337(14) . ?
C45 H45 0.9500 . ?
C28 C27 1.394(18) . ?
C28 H28 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27 H27 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 N1 78.6(2) . . ?
N2 Pd1 Cl1 174.69(19) . . ?
N1 Pd1 Cl1 96.37(17) . . ?
N2 Pd1 Cl2 95.35(19) . . ?
N1 Pd1 Cl2 173.93(17) . . ?
Cl1 Pd1 Cl2 89.65(8) . . ?
C2 N2 C25 126.0(6) . . ?
C2 N2 Pd1 116.3(5) . . ?
C25 N2 Pd1 117.5(5) . . ?
C1 N1 C17 124.3(6) . . ?
C1 N1 Pd1 116.3(5) . . ?
C17 N1 Pd1 119.2(4) . . ?
C12 N3 C33 121.6(7) . . ?
C33 C34 C35 118.8(9) . . ?
C33 C34 C40 122.5(7) . . ?
C35 C34 C40 118.5(8) . . ?
C11 N4 C41 121.7(7) . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C36 C37 C38 121.9(9) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C7 C8 C9 121.4(8) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C42 C43 C44 120.0(10) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C34 C33 C38 122.3(8) . . ?
C34 C33 N3 119.7(8) . . ?
C38 C33 N3 117.7(7) . . ?
C3 C16 C15 121.0(7) . . ?
C3 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C38 C37 117.4(8) . . ?
C33 C38 C39 120.8(7) . . ?
C37 C38 C39 121.8(8) . . ?
C14 C13 C4 120.4(7) . . ?
C14 C13 C12 121.0(6) . . ?
C4 C13 C12 118.4(7) . . ?
C19 C18 C17 117.0(7) . . ?
C19 C18 C24 120.3(8) . . ?
C17 C18 C24 122.6(8) . . ?
C5 C6 C1 119.6(7) . . ?
C5 C6 C7 117.0(7) . . ?
C1 C6 C7 123.4(7) . . ?
C16 C3 C4 118.9(6) . . ?
C16 C3 C2 123.6(7) . . ?
C4 C3 C2 117.4(6) . . ?
C20 C21 C22 120.4(8) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C42 C41 C46 120.1(8) . . ?
C42 C41 N4 120.4(7) . . ?
C46 C41 N4 119.2(8) . . ?
C3 C4 C13 119.1(7) . . ?
C3 C4 C5 121.3(6) . . ?
C13 C4 C5 119.5(7) . . ?
N4 C11 C12 129.3(7) . . ?
N4 C11 C10 119.1(7) . . ?
C12 C11 C10 111.6(6) . . ?
C29 C30 C25 120.3(11) . . ?
C29 C30 C31 120.8(11) . . ?
C25 C30 C31 118.9(8) . . ?
N3 C12 C11 117.7(7) . . ?
N3 C12 C13 128.1(7) . . ?
C11 C12 C13 114.2(7) . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C6 C5 C10 120.1(7) . . ?
C6 C5 C4 120.5(6) . . ?
C10 C5 C4 118.9(6) . . ?
C17 C22 C21 118.1(8) . . ?
C17 C22 C23 120.3(7) . . ?
C21 C22 C23 121.5(7) . . ?
C36 C35 C34 120.0(10) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C21 C20 C19 120.4(8) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N1 C1 C6 127.8(7) . . ?
N1 C1 C2 113.3(7) . . ?
C6 C1 C2 118.9(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C2 C3 125.0(7) . . ?
N2 C2 C1 115.4(7) . . ?
C3 C2 C1 119.2(6) . . ?
C18 C19 C20 120.5(8) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C37 C36 C35 119.5(9) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C14 C15 C16 119.7(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C10 C9 C8 119.1(7) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C44 C43 119.8(10) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C30 C29 C28 119.9(13) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C9 C10 C5 121.6(7) . . ?
C9 C10 C11 117.6(7) . . ?
C5 C10 C11 120.4(7) . . ?
C43 C42 C41 119.0(9) . . ?
C43 C42 C48 120.2(10) . . ?
C41 C42 C48 120.7(8) . . ?
C30 C25 C26 124.8(9) . . ?
C30 C25 N2 119.2(8) . . ?
C26 C25 N2 116.0(8) . . ?
C25 C26 C32 122.6(10) . . ?
C25 C26 C27 112.4(11) . . ?
C32 C26 C27 125.0(10) . . ?
C46 C45 C44 121.3(10) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C22 C17 C18 123.2(7) . . ?
C22 C17 N1 119.2(7) . . ?
C18 C17 N1 117.6(6) . . ?
C45 C46 C41 119.7(10) . . ?
C45 C46 C47 122.6(9) . . ?
C41 C46 C47 117.7(8) . . ?
C29 C28 C27 122.3(12) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C27 C26 120.1(11) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
N1 Pd1 N2 C2 -0.7(5) . . . . ?
Cl1 Pd1 N2 C2 -20(2) . . . . ?
Cl2 Pd1 N2 C2 179.9(5) . . . . ?
N1 Pd1 N2 C25 175.4(6) . . . . ?
Cl1 Pd1 N2 C25 156.1(18) . . . . ?
Cl2 Pd1 N2 C25 -4.0(6) . . . . ?
N2 Pd1 N1 C1 0.0(5) . . . . ?
Cl1 Pd1 N1 C1 178.2(5) . . . . ?
Cl2 Pd1 N1 C1 6(2) . . . . ?
N2 Pd1 N1 C17 -175.9(5) . . . . ?
Cl1 Pd1 N1 C17 2.3(5) . . . . ?
Cl2 Pd1 N1 C17 -169.9(15) . . . . ?
C35 C34 C33 C38 1.3(13) . . . . ?
C40 C34 C33 C38 175.9(9) . . . . ?
C35 C34 C33 N3 -171.7(8) . . . . ?
C40 C34 C33 N3 3.0(13) . . . . ?
C12 N3 C33 C34 -77.9(11) . . . . ?
C12 N3 C33 C38 108.8(9) . . . . ?
C34 C33 C38 C37 1.2(13) . . . . ?
N3 C33 C38 C37 174.3(8) . . . . ?
C34 C33 C38 C39 -178.5(8) . . . . ?
N3 C33 C38 C39 -5.4(12) . . . . ?
C36 C37 C38 C33 -2.6(15) . . . . ?
C36 C37 C38 C39 177.1(9) . . . . ?
C15 C14 C13 C4 1.3(12) . . . . ?
C15 C14 C13 C12 -173.5(8) . . . . ?
C15 C16 C3 C4 5.5(12) . . . . ?
C15 C16 C3 C2 -170.7(7) . . . . ?
C11 N4 C41 C42 78.8(10) . . . . ?
C11 N4 C41 C46 -107.2(10) . . . . ?
C16 C3 C4 C13 -11.2(11) . . . . ?
C2 C3 C4 C13 165.2(7) . . . . ?
C16 C3 C4 C5 165.3(7) . . . . ?
C2 C3 C4 C5 -18.2(10) . . . . ?
C14 C13 C4 C3 8.0(11) . . . . ?
C12 C13 C4 C3 -177.1(7) . . . . ?
C14 C13 C4 C5 -168.6(7) . . . . ?
C12 C13 C4 C5 6.3(10) . . . . ?
C41 N4 C11 C12 6.2(14) . . . . ?
C41 N4 C11 C10 -174.0(7) . . . . ?
C33 N3 C12 C11 174.5(7) . . . . ?
C33 N3 C12 C13 -2.9(13) . . . . ?
N4 C11 C12 N3 49.6(13) . . . . ?
C10 C11 C12 N3 -130.2(8) . . . . ?
N4 C11 C12 C13 -132.6(9) . . . . ?
C10 C11 C12 C13 47.6(10) . . . . ?
C14 C13 C12 N3 -44.9(12) . . . . ?
C4 C13 C12 N3 140.3(9) . . . . ?
C14 C13 C12 C11 137.6(8) . . . . ?
C4 C13 C12 C11 -37.2(10) . . . . ?
C9 C8 C7 C6 3.1(14) . . . . ?
C5 C6 C7 C8 -3.0(12) . . . . ?
C1 C6 C7 C8 176.8(8) . . . . ?
C1 C6 C5 C10 -179.5(7) . . . . ?
C7 C6 C5 C10 0.3(11) . . . . ?
C1 C6 C5 C4 8.9(10) . . . . ?
C7 C6 C5 C4 -171.3(7) . . . . ?
C3 C4 C5 C6 7.5(10) . . . . ?
C13 C4 C5 C6 -176.0(7) . . . . ?
C3 C4 C5 C10 -164.2(7) . . . . ?
C13 C4 C5 C10 12.3(10) . . . . ?
C20 C21 C22 C17 -4.2(13) . . . . ?
C20 C21 C22 C23 177.9(8) . . . . ?
C33 C34 C35 C36 -2.6(15) . . . . ?
C40 C34 C35 C36 -177.4(10) . . . . ?
C22 C21 C20 C19 -0.6(14) . . . . ?
C17 N1 C1 C6 -0.7(12) . . . . ?
Pd1 N1 C1 C6 -176.4(6) . . . . ?
C17 N1 C1 C2 176.3(6) . . . . ?
Pd1 N1 C1 C2 0.6(8) . . . . ?
C5 C6 C1 N1 163.6(7) . . . . ?
C7 C6 C1 N1 -16.2(12) . . . . ?
C5 C6 C1 C2 -13.3(10) . . . . ?
C7 C6 C1 C2 166.9(7) . . . . ?
C25 N2 C2 C3 -1.0(12) . . . . ?
Pd1 N2 C2 C3 174.7(5) . . . . ?
C25 N2 C2 C1 -174.5(7) . . . . ?
Pd1 N2 C2 C1 1.2(8) . . . . ?
C16 C3 C2 N2 16.3(12) . . . . ?
C4 C3 C2 N2 -159.9(7) . . . . ?
C16 C3 C2 C1 -170.4(7) . . . . ?
C4 C3 C2 C1 13.3(10) . . . . ?
N1 C1 C2 N2 -1.2(9) . . . . ?
C6 C1 C2 N2 176.1(6) . . . . ?
N1 C1 C2 C3 -175.1(6) . . . . ?
C6 C1 C2 C3 2.2(10) . . . . ?
C17 C18 C19 C20 -1.0(13) . . . . ?
C24 C18 C19 C20 179.9(9) . . . . ?
C21 C20 C19 C18 3.3(14) . . . . ?
C38 C37 C36 C35 1.4(16) . . . . ?
C34 C35 C36 C37 1.2(16) . . . . ?
C13 C14 C15 C16 -7.2(12) . . . . ?
C3 C16 C15 C14 3.8(13) . . . . ?
C7 C8 C9 C10 -0.4(14) . . . . ?
C42 C43 C44 C45 0.5(16) . . . . ?
C25 C30 C29 C28 3.4(15) . . . . ?
C31 C30 C29 C28 -179.2(10) . . . . ?
C8 C9 C10 C5 -2.3(13) . . . . ?
C8 C9 C10 C11 171.3(8) . . . . ?
C6 C5 C10 C9 2.3(12) . . . . ?
C4 C5 C10 C9 174.1(7) . . . . ?
C6 C5 C10 C11 -171.1(7) . . . . ?
C4 C5 C10 C11 0.6(11) . . . . ?
N4 C11 C10 C9 -23.9(12) . . . . ?
C12 C11 C10 C9 155.9(8) . . . . ?
N4 C11 C10 C5 149.8(8) . . . . ?
C12 C11 C10 C5 -30.4(11) . . . . ?
C44 C43 C42 C41 0.4(14) . . . . ?
C44 C43 C42 C48 179.4(9) . . . . ?
C46 C41 C42 C43 -1.0(12) . . . . ?
N4 C41 C42 C43 172.9(8) . . . . ?
C46 C41 C42 C48 180.0(8) . . . . ?
N4 C41 C42 C48 -6.1(12) . . . . ?
C29 C30 C25 C26 -2.6(14) . . . . ?
C31 C30 C25 C26 -180.0(9) . . . . ?
C29 C30 C25 N2 178.7(8) . . . . ?
C31 C30 C25 N2 1.3(12) . . . . ?
C2 N2 C25 C30 -94.0(10) . . . . ?
Pd1 N2 C25 C30 90.4(8) . . . . ?
C2 N2 C25 C26 87.2(10) . . . . ?
Pd1 N2 C25 C26 -88.5(8) . . . . ?
C30 C25 C26 C32 -177.9(10) . . . . ?
N2 C25 C26 C32 0.9(14) . . . . ?
C30 C25 C26 C27 0.7(13) . . . . ?
N2 C25 C26 C27 179.5(8) . . . . ?
C43 C44 C45 C46 -0.9(17) . . . . ?
C21 C22 C17 C18 6.7(11) . . . . ?
C23 C22 C17 C18 -175.4(8) . . . . ?
C21 C22 C17 N1 -174.3(7) . . . . ?
C23 C22 C17 N1 3.6(11) . . . . ?
C19 C18 C17 C22 -4.1(12) . . . . ?
C24 C18 C17 C22 174.9(8) . . . . ?
C19 C18 C17 N1 176.9(7) . . . . ?
C24 C18 C17 N1 -4.1(11) . . . . ?
C1 N1 C17 C22 102.6(8) . . . . ?
Pd1 N1 C17 C22 -81.9(7) . . . . ?
C1 N1 C17 C18 -78.3(9) . . . . ?
Pd1 N1 C17 C18 97.2(7) . . . . ?
C44 C45 C46 C41 0.3(16) . . . . ?
C44 C45 C46 C47 -178.9(10) . . . . ?
C42 C41 C46 C45 0.7(14) . . . . ?
N4 C41 C46 C45 -173.3(9) . . . . ?
C42 C41 C46 C47 179.9(8) . . . . ?
N4 C41 C46 C47 5.9(12) . . . . ?
C30 C29 C28 C27 -2.6(17) . . . . ?
C29 C28 C27 C26 0.8(17) . . . . ?
C25 C26 C27 C28 0.1(14) . . . . ?
C32 C26 C27 C28 178.7(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.202
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 489.0 161.9
2 0.000 0.500 1.000 489.0 161.4
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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_Pd1
_database_code_depnum_ccdc_archive 'CCDC 1036471'
_audit_update_record             
;
2014-11-27 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 Cl4 N4 Pd2'
_chemical_formula_sum            'C48 H42 Cl4 N4 Pd2'
_chemical_formula_weight         1029.46

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   14.249(3)
_cell_length_b                   12.729(3)
_cell_length_c                   27.486(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.50(3)
_cell_angle_gamma                90.00
_cell_volume                     4984.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            28115
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8751
_reflns_number_gt                7456
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1517P)²+16.9223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8751
_refine_ls_number_parameters     524
_refine_ls_number_restraints     702
_refine_ls_R_factor_ref          0.0926
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2530
_refine_ls_wR_factor_gt          0.2385
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.112
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd 1.23161(4) 0.34861(5) 0.78606(2) 0.0248(2) Uani 1 1 d U . .
Pd1 Pd 0.82981(4) 1.01317(4) 0.79034(2) 0.0261(2) Uani 1 1 d U . .
Cl2 Cl 0.79738(15) 1.14622(15) 0.73518(8) 0.0343(5) Uani 1 1 d U . .
Cl3 Cl 1.33414(14) 0.27833(17) 0.84459(7) 0.0369(5) Uani 1 1 d U . .
Cl4 Cl 1.30257(15) 0.25243(18) 0.72825(8) 0.0394(5) Uani 1 1 d U . .
Cl1 Cl 0.81873(17) 1.12906(16) 0.85290(8) 0.0411(5) Uani 1 1 d U . .
N3 N 1.1405(4) 0.4211(5) 0.7386(2) 0.0250(13) Uani 1 1 d U . .
N2 N 0.8578(4) 0.9031(5) 0.7409(2) 0.0244(13) Uani 1 1 d U . .
C6 C 0.9143(5) 0.7049(6) 0.8356(3) 0.0273(15) Uani 1 1 d U . .
N4 N 1.1580(4) 0.4343(5) 0.8322(2) 0.0246(13) Uani 1 1 d U . .
C13 C 1.0184(5) 0.5640(6) 0.7306(3) 0.0238(14) Uani 1 1 d U . .
N1 N 0.8556(5) 0.8860(5) 0.8339(2) 0.0268(13) Uani 1 1 d U . .
C5 C 0.9748(5) 0.6400(6) 0.8105(3) 0.0245(14) Uani 1 1 d U . .
C25 C 0.8635(5) 0.9320(6) 0.6905(3) 0.0269(15) Uani 1 1 d U . .
C11 C 1.0911(5) 0.4957(6) 0.8109(3) 0.0253(15) Uani 1 1 d U . .
C10 C 1.0228(5) 0.5576(6) 0.8370(3) 0.0225(14) Uani 1 1 d U . .
C4 C 0.9755(5) 0.6446(6) 0.7573(3) 0.0232(14) Uani 1 1 d U . .
C33 C 1.1384(6) 0.3984(6) 0.6882(3) 0.0298(15) Uani 1 1 d U . .
C15 C 0.9389(5) 0.6299(6) 0.6553(3) 0.0262(15) Uani 1 1 d U . .
H15A H 0.9248 0.6206 0.6217 0.031 Uiso 1 1 calc R . .
C14 C 0.9995(5) 0.5605(6) 0.6798(3) 0.0268(15) Uani 1 1 d U . .
H14A H 1.0299 0.5078 0.6612 0.032 Uiso 1 1 calc R . .
C9 C 1.0040(6) 0.5365(6) 0.8851(3) 0.0275(15) Uani 1 1 d U . .
H9A H 1.0367 0.4826 0.9021 0.033 Uiso 1 1 calc R . .
C8 C 0.9359(6) 0.5961(6) 0.9079(3) 0.0294(16) Uani 1 1 d U . .
H8A H 0.9199 0.5813 0.9406 0.035 Uiso 1 1 calc R . .
C38 C 1.0773(6) 0.3236(7) 0.6698(3) 0.0369(17) Uani 1 1 d U . .
C3 C 0.9206(5) 0.7227(6) 0.7317(3) 0.0232(14) Uani 1 1 d U . .
C17 C 0.8513(6) 0.8950(6) 0.8851(3) 0.0314(16) Uani 1 1 d U . .
C16 C 0.9004(5) 0.7117(6) 0.6811(3) 0.0233(14) Uani 1 1 d U . .
H16A H 0.8605 0.7608 0.6651 0.028 Uiso 1 1 calc R . .
C12 C 1.0845(5) 0.4914(5) 0.7576(3) 0.0212(14) Uani 1 1 d U . .
C34 C 1.2017(6) 0.4517(8) 0.6584(3) 0.0388(17) Uani 1 1 d U . .
C26 C 0.9508(6) 0.9655(6) 0.6766(3) 0.0317(16) Uani 1 1 d U . .
C27 C 0.9559(7) 0.9943(7) 0.6275(3) 0.0410(19) Uani 1 1 d U . .
H27A H 1.0142 1.0180 0.6150 0.049 Uiso 1 1 calc R . .
C30 C 0.7816(6) 0.9336(6) 0.6605(3) 0.0319(16) Uani 1 1 d U . .
C41 C 1.1795(5) 0.4238(6) 0.8835(3) 0.0243(14) Uani 1 1 d U . .
C31 C 0.6891(6) 0.9032(7) 0.6798(3) 0.0366(18) Uani 1 1 d U . .
H31A H 0.6415 0.9094 0.6540 0.055 Uiso 1 1 calc R . .
H31B H 0.6727 0.9497 0.7069 0.055 Uiso 1 1 calc R . .
H31C H 0.6917 0.8304 0.6913 0.055 Uiso 1 1 calc R . .
C43 C 1.1719(7) 0.3280(8) 0.9566(3) 0.0400(19) Uani 1 1 d U . .
H43A H 1.1495 0.2689 0.9742 0.048 Uiso 1 1 calc R . .
C7 C 0.8912(6) 0.6766(6) 0.8836(3) 0.0299(16) Uani 1 1 d U . .
H7A H 0.8431 0.7145 0.8997 0.036 Uiso 1 1 calc R . .
C45 C 1.2596(7) 0.4890(7) 0.9575(3) 0.0403(19) Uani 1 1 d U . .
H45A H 1.2973 0.5394 0.9740 0.048 Uiso 1 1 calc R . .
C42 C 1.1475(6) 0.3375(6) 0.9072(3) 0.0303(16) Uani 1 1 d U . .
C22 C 0.7644(7) 0.8940(7) 0.9043(4) 0.0425(18) Uani 1 1 d U . .
C29 C 0.7904(6) 0.9603(7) 0.6118(3) 0.0365(18) Uani 1 1 d U . .
H29A H 0.7380 0.9587 0.5902 0.044 Uiso 1 1 calc R . .
C37 C 1.0712(7) 0.3054(8) 0.6210(3) 0.044(2) Uani 1 1 d U . .
H37A H 1.0285 0.2548 0.6084 0.053 Uiso 1 1 calc R . .
C18 C 0.9365(8) 0.9119(8) 0.9133(4) 0.049(2) Uani 1 1 d U . .
C48 C 1.0856(7) 0.2587(7) 0.8795(3) 0.0399(19) Uani 1 1 d U . .
H48A H 1.0787 0.2811 0.8456 0.060 Uiso 1 1 calc R . .
H48B H 1.0236 0.2555 0.8947 0.060 Uiso 1 1 calc R . .
H48C H 1.1148 0.1890 0.8807 0.060 Uiso 1 1 calc R . .
C35 C 1.1906(7) 0.4338(9) 0.6104(4) 0.049(2) Uani 1 1 d U . .
H35A H 1.2279 0.4729 0.5884 0.059 Uiso 1 1 calc R . .
C36 C 1.1264(8) 0.3601(9) 0.5913(4) 0.054(2) Uani 1 1 d U . .
H36A H 1.1223 0.3493 0.5571 0.065 Uiso 1 1 calc R . .
C46 C 1.2343(6) 0.5019(6) 0.9074(3) 0.0295(15) Uani 1 1 d U . .
C44 C 1.2269(7) 0.4004(8) 0.9808(3) 0.0439(19) Uani 1 1 d U . .
H44A H 1.2426 0.3892 1.0141 0.053 Uiso 1 1 calc R . .
C19 C 0.9253(10) 0.9202(9) 0.9649(4) 0.064(2) Uani 1 1 d U . .
H19A H 0.9786 0.9270 0.9857 0.077 Uiso 1 1 calc R . .
C24 C 1.0282(8) 0.9205(10) 0.8887(4) 0.062(3) Uani 1 1 d U . .
H24A H 1.0778 0.9318 0.9130 0.093 Uiso 1 1 calc R . .
H24B H 1.0267 0.9798 0.8660 0.093 Uiso 1 1 calc R . .
H24C H 1.0408 0.8555 0.8708 0.093 Uiso 1 1 calc R . .
C39 C 1.0172(7) 0.2627(8) 0.7047(4) 0.048(2) Uani 1 1 d U . .
H39A H 0.9780 0.2127 0.6865 0.072 Uiso 1 1 calc R . .
H39B H 0.9770 0.3113 0.7226 0.072 Uiso 1 1 calc R . .
H39C H 1.0575 0.2243 0.7276 0.072 Uiso 1 1 calc R . .
C47 C 1.2668(6) 0.5998(7) 0.8824(3) 0.0381(19) Uani 1 1 d U . .
H47A H 1.3028 0.6430 0.9054 0.057 Uiso 1 1 calc R . .
H47B H 1.2122 0.6394 0.8705 0.057 Uiso 1 1 calc R . .
H47C H 1.3066 0.5809 0.8548 0.057 Uiso 1 1 calc R . .
C32 C 1.0338(6) 0.9727(7) 0.7137(4) 0.040(2) Uani 1 1 d U . .
H32A H 1.0127 0.9491 0.7457 0.060 Uiso 1 1 calc R . .
H32B H 1.0554 1.0456 0.7159 0.060 Uiso 1 1 calc R . .
H32C H 1.0854 0.9279 0.7028 0.060 Uiso 1 1 calc R . .
C40 C 1.2721(7) 0.5267(8) 0.6817(4) 0.045(2) Uani 1 1 d U . .
H40A H 1.3113 0.5578 0.6564 0.068 Uiso 1 1 calc R . .
H40B H 1.3118 0.4880 0.7048 0.068 Uiso 1 1 calc R . .
H40C H 1.2384 0.5824 0.6989 0.068 Uiso 1 1 calc R . .
C21 C 0.7633(10) 0.9063(8) 0.9566(4) 0.061(2) Uani 1 1 d U . .
H21A H 0.7049 0.9058 0.9730 0.074 Uiso 1 1 calc R . .
C20 C 0.8432(10) 0.9185(9) 0.9826(4) 0.063(2) Uani 1 1 d U . .
H20A H 0.8377 0.9263 1.0169 0.075 Uiso 1 1 calc R . .
C1 C 0.8809(5) 0.8005(6) 0.8121(3) 0.0268(15) Uani 1 1 d U . .
C2 C 0.8855(5) 0.8110(6) 0.7586(3) 0.0236(14) Uani 1 1 d U . .
C23 C 0.6783(8) 0.8764(9) 0.8729(4) 0.056(2) Uani 1 1 d U . .
H23A H 0.6968 0.8712 0.8387 0.085 Uiso 1 1 calc R . .
H23B H 0.6349 0.9354 0.8769 0.085 Uiso 1 1 calc R . .
H23C H 0.6474 0.8111 0.8828 0.085 Uiso 1 1 calc R . .
C28 C 0.8778(7) 0.9891(7) 0.5962(4) 0.043(2) Uani 1 1 d U . .
H28A H 0.8858 1.0063 0.5628 0.052 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd2 N4 1.981(6) . ?
Pd2 N3 2.051(6) . ?
Pd2 Cl4 2.253(2) . ?
Pd2 Cl3 2.341(2) . ?
Pd1 N2 1.994(6) . ?
Pd1 N1 2.045(7) . ?
Pd1 Cl1 2.272(2) . ?
Pd1 Cl2 2.317(2) . ?
N3 C12 1.309(10) . ?
N3 C33 1.416(10) . ?
N2 C2 1.328(10) . ?
N2 C25 1.438(10) . ?
C6 C5 1.382(11) . ?
C6 C7 1.407(11) . ?
C6 C1 1.457(11) . ?
N4 C11 1.361(10) . ?
N4 C41 1.446(9) . ?
C13 C4 1.404(10) . ?
C13 C14 1.422(11) . ?
C13 C12 1.509(10) . ?
N1 C1 1.297(10) . ?
N1 C17 1.413(10) . ?
C5 C10 1.445(10) . ?
C5 C4 1.463(11) . ?
C25 C26 1.372(11) . ?
C25 C30 1.423(11) . ?
C11 C10 1.447(10) . ?
C11 C12 1.470(10) . ?
C10 C9 1.378(10) . ?
C4 C3 1.446(10) . ?
C33 C38 1.383(12) . ?
C33 C34 1.400(13) . ?
C15 C16 1.377(11) . ?
C15 C14 1.403(11) . ?
C9 C8 1.387(11) . ?
C8 C7 1.376(12) . ?
C38 C37 1.362(13) . ?
C38 C39 1.507(14) . ?
C3 C16 1.424(10) . ?
C3 C2 1.438(11) . ?
C17 C22 1.349(13) . ?
C17 C18 1.451(13) . ?
C34 C35 1.346(13) . ?
C34 C40 1.522(14) . ?
C26 C27 1.401(13) . ?
C26 C32 1.558(13) . ?
C27 C28 1.403(14) . ?
C30 C29 1.388(12) . ?
C30 C31 1.476(12) . ?
C41 C42 1.357(11) . ?
C41 C46 1.421(11) . ?
C43 C44 1.377(14) . ?
C43 C42 1.406(12) . ?
C45 C44 1.381(14) . ?
C45 C46 1.431(12) . ?
C42 C48 1.533(12) . ?
C22 C21 1.447(15) . ?
C22 C23 1.510(15) . ?
C29 C28 1.372(14) . ?
C37 C36 1.335(16) . ?
C18 C19 1.432(16) . ?
C18 C24 1.481(16) . ?
C35 C36 1.409(16) . ?
C46 C47 1.498(12) . ?
C19 C20 1.271(18) . ?
C21 C20 1.349(18) . ?
C1 C2 1.476(11) . ?

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
N4 Pd2 N3 79.8(2) . . ?
N4 Pd2 Cl4 174.08(18) . . ?
N3 Pd2 Cl4 94.71(18) . . ?
N4 Pd2 Cl3 95.79(18) . . ?
N3 Pd2 Cl3 175.07(18) . . ?
Cl4 Pd2 Cl3 89.76(8) . . ?
N2 Pd1 N1 78.9(2) . . ?
N2 Pd1 Cl1 170.85(19) . . ?
N1 Pd1 Cl1 94.79(19) . . ?
N2 Pd1 Cl2 96.18(19) . . ?
N1 Pd1 Cl2 174.66(19) . . ?
Cl1 Pd1 Cl2 90.34(8) . . ?
C12 N3 C33 121.4(6) . . ?
C12 N3 Pd2 116.1(5) . . ?
C33 N3 Pd2 122.5(5) . . ?
C2 N2 C25 124.1(6) . . ?
C2 N2 Pd1 115.6(5) . . ?
C25 N2 Pd1 119.4(5) . . ?
C5 C6 C7 117.8(7) . . ?
C5 C6 C1 118.6(7) . . ?
C7 C6 C1 123.5(7) . . ?
C11 N4 C41 127.9(6) . . ?
C11 N4 Pd2 114.4(5) . . ?
C41 N4 Pd2 117.7(5) . . ?
C4 C13 C14 117.2(7) . . ?
C4 C13 C12 117.6(7) . . ?
C14 C13 C12 125.1(6) . . ?
C1 N1 C17 123.0(7) . . ?
C1 N1 Pd1 116.2(5) . . ?
C17 N1 Pd1 120.7(5) . . ?
C6 C5 C10 118.5(7) . . ?
C6 C5 C4 119.0(7) . . ?
C10 C5 C4 121.6(7) . . ?
C26 C25 C30 125.1(8) . . ?
C26 C25 N2 114.0(7) . . ?
C30 C25 N2 120.6(7) . . ?
N4 C11 C10 124.8(7) . . ?
N4 C11 C12 116.5(6) . . ?
C10 C11 C12 118.5(7) . . ?
C9 C10 C5 122.0(7) . . ?
C9 C10 C11 120.4(7) . . ?
C5 C10 C11 117.6(7) . . ?
C13 C4 C3 118.9(7) . . ?
C13 C4 C5 120.0(7) . . ?
C3 C4 C5 120.4(7) . . ?
C38 C33 C34 121.7(8) . . ?
C38 C33 N3 120.5(8) . . ?
C34 C33 N3 117.8(8) . . ?
C16 C15 C14 118.4(7) . . ?
C15 C14 C13 124.2(7) . . ?
C10 C9 C8 118.0(7) . . ?
C7 C8 C9 120.7(7) . . ?
C37 C38 C33 120.8(9) . . ?
C37 C38 C39 120.5(9) . . ?
C33 C38 C39 118.7(8) . . ?
C16 C3 C2 120.8(7) . . ?
C16 C3 C4 120.8(7) . . ?
C2 C3 C4 118.4(7) . . ?
C22 C17 N1 115.8(8) . . ?
C22 C17 C18 124.0(9) . . ?
N1 C17 C18 120.1(8) . . ?
C15 C16 C3 120.0(7) . . ?
N3 C12 C11 112.8(6) . . ?
N3 C12 C13 127.1(7) . . ?
C11 C12 C13 120.0(6) . . ?
C35 C34 C33 114.9(9) . . ?
C35 C34 C40 126.1(9) . . ?
C33 C34 C40 118.9(8) . . ?
C25 C26 C27 113.9(8) . . ?
C25 C26 C32 121.4(8) . . ?
C27 C26 C32 124.7(8) . . ?
C26 C27 C28 122.1(9) . . ?
C29 C30 C25 118.8(8) . . ?
C29 C30 C31 119.9(8) . . ?
C25 C30 C31 121.3(7) . . ?
C42 C41 C46 122.0(7) . . ?
C42 C41 N4 118.2(7) . . ?
C46 C41 N4 119.8(7) . . ?
C44 C43 C42 123.0(9) . . ?
C8 C7 C6 122.3(8) . . ?
C44 C45 C46 117.2(9) . . ?
C41 C42 C43 116.9(8) . . ?
C41 C42 C48 119.1(7) . . ?
C43 C42 C48 124.0(8) . . ?
C17 C22 C21 113.9(10) . . ?
C17 C22 C23 121.5(9) . . ?
C21 C22 C23 124.6(10) . . ?
C28 C29 C30 117.2(9) . . ?
C36 C37 C38 118.8(10) . . ?
C19 C18 C17 116.2(10) . . ?
C19 C18 C24 123.6(10) . . ?
C17 C18 C24 120.2(9) . . ?
C34 C35 C36 123.3(10) . . ?
C37 C36 C35 120.2(10) . . ?
C41 C46 C45 119.8(8) . . ?
C41 C46 C47 122.8(7) . . ?
C45 C46 C47 117.4(8) . . ?
C43 C44 C45 121.1(9) . . ?
C20 C19 C18 119.3(12) . . ?
C20 C21 C22 121.6(11) . . ?
C19 C20 C21 125.0(12) . . ?
N1 C1 C6 125.9(7) . . ?
N1 C1 C2 113.6(7) . . ?
C6 C1 C2 120.1(7) . . ?
N2 C2 C3 127.2(7) . . ?
N2 C2 C1 115.4(7) . . ?
C3 C2 C1 117.4(7) . . ?
C29 C28 C27 122.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.356

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.498 -0.003 0.000 477.3 222.2
2 0.998 -0.006 0.500 477.2 223.2
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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_Pd2
_database_code_depnum_ccdc_archive 'CCDC 1036472'
_audit_update_record             
;
2014-11-27 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H50 Cl4 N4 Pd2'
_chemical_formula_sum            'C52 H50 Cl4 N4 Pd2'
_chemical_formula_weight         1085.56

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   14.458(3)
_cell_length_b                   12.382(3)
_cell_length_c                   30.667(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.15(3)
_cell_angle_gamma                90.00
_cell_volume                     5490.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      27.52

_exptl_crystal_description       Plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.433
_exptl_crystal_size_min          0.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            34189
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         27.52
_reflns_number_total             12032
_reflns_number_gt                10915
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0869P)²+12.3513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12032
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.0584
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd 0.325330(19) 1.01616(2) 0.289356(9) 0.02275(9) Uani 1 1 d . . .
Pd1 Pd 0.725497(18) 0.33190(2) 0.279636(8) 0.02118(9) Uani 1 1 d . . .
Cl3 Cl 0.29556(7) 1.15274(7) 0.24063(3) 0.02826(19) Uani 1 1 d . . .
Cl2 Cl 0.82379(7) 0.26289(8) 0.33114(3) 0.0303(2) Uani 1 1 d . . .
Cl4 Cl 0.30390(7) 1.13441(8) 0.34533(3) 0.0319(2) Uani 1 1 d . . .
Cl1 Cl 0.79841(7) 0.22945(8) 0.22788(3) 0.0310(2) Uani 1 1 d . . .
N1 N 0.6387(2) 0.4096(2) 0.23850(9) 0.0208(6) Uani 1 1 d . . .
N2 N 0.6491(2) 0.4201(2) 0.32150(9) 0.0204(6) Uani 1 1 d . . .
C17 C 0.6397(2) 0.3821(3) 0.19307(10) 0.0194(6) Uani 1 1 d . . .
C16 C 0.4929(3) 0.5250(3) 0.37125(11) 0.0236(7) Uani 1 1 d . . .
H16A H 0.5231 0.4681 0.3864 0.028 Uiso 1 1 calc R . .
C13 C 0.4099(2) 0.6995(3) 0.32907(11) 0.0215(7) Uani 1 1 d . . .
N4 N 0.3618(2) 0.9040(2) 0.24498(10) 0.0228(6) Uani 1 1 d . . .
C10 C 0.4243(2) 0.7192(3) 0.23540(11) 0.0193(6) Uani 1 1 d . . .
C6 C 0.5217(2) 0.5584(3) 0.23261(11) 0.0203(6) Uani 1 1 d . . .
C1 C 0.5838(2) 0.4822(3) 0.25573(11) 0.0191(6) Uani 1 1 d . . .
C5 C 0.4761(2) 0.6398(3) 0.25715(11) 0.0197(6) Uani 1 1 d . . .
C3 C 0.5178(2) 0.5479(3) 0.32777(11) 0.0201(6) Uani 1 1 d . . .
C27 C 0.7128(3) 0.4758(3) 0.39162(12) 0.0255(7) Uani 1 1 d . . .
C2 C 0.5870(2) 0.4835(3) 0.30436(11) 0.0200(6) Uani 1 1 d . . .
C12 C 0.3775(2) 0.7987(3) 0.30834(11) 0.0211(6) Uani 1 1 d . . .
C23 C 0.5077(3) 0.2568(3) 0.20953(13) 0.0297(8) Uani 1 1 d . . .
H23A H 0.4678 0.2060 0.1938 0.045 Uiso 1 1 calc R . .
H23B H 0.4697 0.3137 0.2227 0.045 Uiso 1 1 calc R . .
H23C H 0.5414 0.2183 0.2325 0.045 Uiso 1 1 calc R . .
C22 C 0.5754(3) 0.3066(3) 0.17834(11) 0.0239(7) Uani 1 1 d . . .
N3 N 0.3498(2) 0.8863(2) 0.32790(10) 0.0230(6) Uani 1 1 d . . .
C36 C 0.4212(3) 0.9243(3) 0.39880(12) 0.0264(7) Uani 1 1 d . . .
C19 C 0.7017(3) 0.4018(3) 0.12152(12) 0.0275(8) Uani 1 1 d . . .
H19A H 0.7447 0.4334 0.1019 0.033 Uiso 1 1 calc R . .
C35 C 0.3417(3) 0.8991(3) 0.37430(11) 0.0234(7) Uani 1 1 d . . .
C45 C 0.3002(3) 0.9453(3) 0.17247(12) 0.0262(7) Uani 1 1 d . . .
C8 C 0.4474(3) 0.6268(3) 0.16694(11) 0.0235(7) Uani 1 1 d . . .
H8A H 0.4345 0.6195 0.1367 0.028 Uiso 1 1 calc R . .
C9 C 0.4066(3) 0.7091(3) 0.19052(11) 0.0227(7) Uani 1 1 d . . .
H9A H 0.3666 0.7589 0.1763 0.027 Uiso 1 1 calc R . .
C14 C 0.3835(3) 0.6711(3) 0.37139(12) 0.0241(7) Uani 1 1 d . . .
H14A H 0.3370 0.7114 0.3860 0.029 Uiso 1 1 calc R . .
C7 C 0.5068(2) 0.5551(3) 0.18730(11) 0.0224(7) Uani 1 1 d . . .
H7A H 0.5383 0.5026 0.1703 0.027 Uiso 1 1 calc R . .
C4 C 0.4711(2) 0.6315(3) 0.30527(11) 0.0203(6) Uani 1 1 d . . .
C26 C 0.6609(3) 0.4027(3) 0.36743(11) 0.0230(7) Uani 1 1 d . . .
C48 C 0.4797(3) 1.0002(3) 0.14576(13) 0.0316(8) Uani 1 1 d . . .
H48A H 0.5403 1.0180 0.1363 0.038 Uiso 1 1 calc R . .
C33 C 0.7538(3) 0.5751(3) 0.37082(13) 0.0306(8) Uani 1 1 d . . .
H33A H 0.7396 0.5752 0.3396 0.046 Uiso 1 1 calc R . .
H33B H 0.8211 0.5748 0.3750 0.046 Uiso 1 1 calc R . .
H33C H 0.7275 0.6398 0.3844 0.046 Uiso 1 1 calc R . .
C49 C 0.4658(3) 0.9669(3) 0.18891(12) 0.0257(7) Uani 1 1 d . . .
C40 C 0.2536(3) 0.8945(3) 0.39256(12) 0.0271(8) Uani 1 1 d . . .
C18 C 0.7068(3) 0.4286(3) 0.16608(11) 0.0232(7) Uani 1 1 d . . .
C51 C 0.2045(3) 0.9151(3) 0.18823(14) 0.0316(8) Uani 1 1 d . . .
H51A H 0.1597 0.9254 0.1645 0.047 Uiso 1 1 calc R . .
H51B H 0.1876 0.9610 0.2130 0.047 Uiso 1 1 calc R . .
H51C H 0.2042 0.8393 0.1974 0.047 Uiso 1 1 calc R . .
C39 C 0.2460(3) 0.9176(3) 0.43680(13) 0.0328(9) Uani 1 1 d . . .
H39A H 0.1868 0.9150 0.4501 0.039 Uiso 1 1 calc R . .
C21 C 0.5738(3) 0.2821(3) 0.13414(12) 0.0250(7) Uani 1 1 d . . .
H21A H 0.5298 0.2316 0.1234 0.030 Uiso 1 1 calc R . .
C41 C 0.1710(3) 0.8671(4) 0.36501(13) 0.0307(8) Uani 1 1 d . . .
H41A H 0.1153 0.8679 0.3831 0.046 Uiso 1 1 calc R . .
H41B H 0.1792 0.7951 0.3523 0.046 Uiso 1 1 calc R . .
H41C H 0.1647 0.9205 0.3416 0.046 Uiso 1 1 calc R . .
C30 C 0.6321(3) 0.2944(3) 0.43024(13) 0.0321(9) Uani 1 1 d . . .
H30A H 0.6044 0.2333 0.4437 0.039 Uiso 1 1 calc R . .
C31 C 0.6203(3) 0.3096(3) 0.38575(13) 0.0275(8) Uani 1 1 d . . .
C24 C 0.7785(3) 0.5046(3) 0.18355(13) 0.0308(8) Uani 1 1 d . . .
H24A H 0.7705 0.5126 0.2151 0.046 Uiso 1 1 calc R . .
H24B H 0.7716 0.5752 0.1695 0.046 Uiso 1 1 calc R . .
H24C H 0.8402 0.4757 0.1775 0.046 Uiso 1 1 calc R . .
C46 C 0.3162(3) 0.9791(3) 0.13031(13) 0.0330(9) Uani 1 1 d . . .
H46A H 0.2659 0.9833 0.1104 0.040 Uiso 1 1 calc R . .
C25 C 0.6314(4) 0.3039(4) 0.05712(13) 0.0409(10) Uani 1 1 d . . .
H25A H 0.6794 0.3444 0.0417 0.061 Uiso 1 1 calc R . .
H25B H 0.5704 0.3238 0.0456 0.061 Uiso 1 1 calc R . .
H25C H 0.6414 0.2263 0.0530 0.061 Uiso 1 1 calc R . .
C20 C 0.6357(3) 0.3304(3) 0.10535(12) 0.0274(8) Uani 1 1 d . . .
C15 C 0.4250(3) 0.5842(3) 0.39206(11) 0.0259(7) Uani 1 1 d . . .
H15A H 0.4067 0.5652 0.4208 0.031 Uiso 1 1 calc R . .
C52 C 0.4208(4) 1.0492(5) 0.07041(15) 0.0475(12) Uani 1 1 d . . .
H52A H 0.4867 1.0649 0.0662 0.071 Uiso 1 1 calc R . .
H52B H 0.3847 1.1153 0.0660 0.071 Uiso 1 1 calc R . .
H52C H 0.4010 0.9943 0.0493 0.071 Uiso 1 1 calc R . .
C28 C 0.7230(3) 0.4549(4) 0.43639(12) 0.0311(8) Uani 1 1 d . . .
H28A H 0.7583 0.5035 0.4537 0.037 Uiso 1 1 calc R . .
C47 C 0.4057(3) 1.0076(3) 0.11617(13) 0.0332(9) Uani 1 1 d . . .
C29 C 0.6834(3) 0.3661(4) 0.45596(13) 0.0350(9) Uani 1 1 d . . .
C32 C 0.5606(3) 0.2357(3) 0.35857(15) 0.0359(9) Uani 1 1 d . . .
H32A H 0.5387 0.1757 0.3766 0.054 Uiso 1 1 calc R . .
H32B H 0.5968 0.2073 0.3342 0.054 Uiso 1 1 calc R . .
H32C H 0.5074 0.2761 0.3472 0.054 Uiso 1 1 calc R . .
C42 C 0.5146(3) 0.9314(4) 0.37735(15) 0.0363(9) Uani 1 1 d . . .
H42A H 0.5088 0.9121 0.3465 0.054 Uiso 1 1 calc R . .
H42B H 0.5575 0.8814 0.3917 0.054 Uiso 1 1 calc R . .
H42C H 0.5383 1.0053 0.3799 0.054 Uiso 1 1 calc R . .
C37 C 0.4085(3) 0.9476(4) 0.44282(13) 0.0346(9) Uani 1 1 d . . .
H37A H 0.4608 0.9662 0.4601 0.042 Uiso 1 1 calc R . .
C38 C 0.3225(3) 0.9445(4) 0.46219(13) 0.0366(9) Uani 1 1 d . . .
C34 C 0.6958(4) 0.3442(5) 0.50421(15) 0.0504(13) Uani 1 1 d . . .
H34A H 0.7330 0.4019 0.5173 0.076 Uiso 1 1 calc R . .
H34B H 0.7272 0.2748 0.5082 0.076 Uiso 1 1 calc R . .
H34C H 0.6351 0.3418 0.5183 0.076 Uiso 1 1 calc R . .
C50 C 0.5441(3) 0.9657(3) 0.22180(13) 0.0303(8) Uani 1 1 d . . .
H50A H 0.5209 0.9403 0.2500 0.045 Uiso 1 1 calc R . .
H50B H 0.5691 1.0389 0.2251 0.045 Uiso 1 1 calc R . .
H50C H 0.5931 0.9172 0.2116 0.045 Uiso 1 1 calc R . .
C43 C 0.3112(4) 0.9749(5) 0.50979(15) 0.0484(12) Uani 1 1 d . . .
H43A H 0.3720 0.9912 0.5224 0.073 Uiso 1 1 calc R . .
H43B H 0.2832 0.9145 0.5256 0.073 Uiso 1 1 calc R . .
H43C H 0.2713 1.0385 0.5121 0.073 Uiso 1 1 calc R . .
C44 C 0.3766(3) 0.9375(3) 0.20063(12) 0.0236(7) Uani 1 1 d . . .
C11 C 0.3864(2) 0.8099(3) 0.26035(11) 0.0226(7) 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
Pd2 N4 2.015(3) . ?
Pd2 N3 2.026(3) . ?
Pd2 Cl4 2.2781(10) . ?
Pd2 Cl3 2.2967(10) . ?
Pd1 N2 2.017(3) . ?
Pd1 N1 2.020(3) . ?
Pd1 Cl2 2.2874(11) . ?
Pd1 Cl1 2.2909(10) . ?
N1 C1 1.312(4) . ?
N1 C17 1.434(4) . ?
N2 C2 1.302(4) . ?
N2 C26 1.435(4) . ?
C17 C22 1.393(5) . ?
C17 C18 1.400(5) . ?
C16 C15 1.383(5) . ?
C16 C3 1.411(5) . ?
C13 C14 1.399(5) . ?
C13 C4 1.425(5) . ?
C13 C12 1.459(5) . ?
N4 C11 1.307(5) . ?
N4 C44 1.438(4) . ?
C10 C5 1.404(5) . ?
C10 C9 1.405(5) . ?
C10 C11 1.466(5) . ?
C6 C7 1.406(5) . ?
C6 C5 1.421(5) . ?
C6 C1 1.482(5) . ?
C1 C2 1.492(5) . ?
C5 C4 1.481(5) . ?
C3 C4 1.415(5) . ?
C3 C2 1.468(5) . ?
C27 C26 1.389(5) . ?
C27 C28 1.405(5) . ?
C27 C33 1.507(5) . ?
C12 N3 1.304(5) . ?
C12 C11 1.484(5) . ?
C23 C22 1.503(5) . ?
C22 C21 1.389(5) . ?
N3 C35 1.437(4) . ?
C36 C37 1.393(5) . ?
C36 C35 1.406(5) . ?
C36 C42 1.507(6) . ?
C19 C20 1.391(6) . ?
C19 C18 1.408(5) . ?
C35 C40 1.394(5) . ?
C45 C46 1.379(6) . ?
C45 C44 1.404(5) . ?
C45 C51 1.514(6) . ?
C8 C9 1.382(5) . ?
C8 C7 1.383(5) . ?
C14 C15 1.384(5) . ?
C26 C31 1.411(5) . ?
C48 C49 1.401(5) . ?
C48 C47 1.404(6) . ?
C49 C44 1.388(5) . ?
C49 C50 1.515(5) . ?
C40 C39 1.391(5) . ?
C40 C41 1.500(6) . ?
C18 C24 1.498(5) . ?
C39 C38 1.390(6) . ?
C21 C20 1.394(5) . ?
C30 C31 1.387(5) . ?
C30 C29 1.399(6) . ?
C31 C32 1.509(6) . ?
C46 C47 1.411(6) . ?
C25 C20 1.516(5) . ?
C52 C47 1.511(6) . ?
C28 C29 1.378(6) . ?
C29 C34 1.514(6) . ?
C37 C38 1.381(6) . ?
C38 C43 1.516(6) . ?

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
N4 Pd2 N3 78.56(12) . . ?
N4 Pd2 Cl4 171.13(9) . . ?
N3 Pd2 Cl4 95.41(9) . . ?
N4 Pd2 Cl3 96.71(9) . . ?
N3 Pd2 Cl3 174.89(9) . . ?
Cl4 Pd2 Cl3 89.51(4) . . ?
N2 Pd1 N1 78.44(12) . . ?
N2 Pd1 Cl2 95.92(9) . . ?
N1 Pd1 Cl2 173.01(9) . . ?
N2 Pd1 Cl1 173.99(9) . . ?
N1 Pd1 Cl1 96.72(9) . . ?
Cl2 Pd1 Cl1 89.16(4) . . ?
C1 N1 C17 124.2(3) . . ?
C1 N1 Pd1 116.8(2) . . ?
C17 N1 Pd1 119.1(2) . . ?
C2 N2 C26 124.5(3) . . ?
C2 N2 Pd1 116.6(2) . . ?
C26 N2 Pd1 118.7(2) . . ?
C22 C17 C18 123.2(3) . . ?
C22 C17 N1 117.7(3) . . ?
C18 C17 N1 119.1(3) . . ?
C15 C16 C3 120.9(3) . . ?
C14 C13 C4 119.8(3) . . ?
C14 C13 C12 121.9(3) . . ?
C4 C13 C12 118.3(3) . . ?
C11 N4 C44 123.8(3) . . ?
C11 N4 Pd2 116.3(2) . . ?
C44 N4 Pd2 118.7(2) . . ?
C5 C10 C9 119.9(3) . . ?
C5 C10 C11 119.2(3) . . ?
C9 C10 C11 120.8(3) . . ?
C7 C6 C5 118.3(3) . . ?
C7 C6 C1 123.1(3) . . ?
C5 C6 C1 118.7(3) . . ?
N1 C1 C6 127.6(3) . . ?
N1 C1 C2 113.1(3) . . ?
C6 C1 C2 119.2(3) . . ?
C10 C5 C6 119.5(3) . . ?
C10 C5 C4 119.6(3) . . ?
C6 C5 C4 120.2(3) . . ?
C16 C3 C4 119.0(3) . . ?
C16 C3 C2 121.9(3) . . ?
C4 C3 C2 119.0(3) . . ?
C26 C27 C28 117.2(4) . . ?
C26 C27 C33 121.2(3) . . ?
C28 C27 C33 121.6(4) . . ?
N2 C2 C3 126.9(3) . . ?
N2 C2 C1 114.6(3) . . ?
C3 C2 C1 118.4(3) . . ?
N3 C12 C13 126.8(3) . . ?
N3 C12 C11 113.9(3) . . ?
C13 C12 C11 118.8(3) . . ?
C21 C22 C17 118.2(3) . . ?
C21 C22 C23 121.5(3) . . ?
C17 C22 C23 120.3(3) . . ?
C12 N3 C35 125.0(3) . . ?
C12 N3 Pd2 116.5(2) . . ?
C35 N3 Pd2 118.4(2) . . ?
C37 C36 C35 117.1(4) . . ?
C37 C36 C42 122.1(4) . . ?
C35 C36 C42 120.8(3) . . ?
C20 C19 C18 121.9(3) . . ?
C40 C35 C36 122.7(3) . . ?
C40 C35 N3 118.1(3) . . ?
C36 C35 N3 119.0(3) . . ?
C46 C45 C44 117.6(4) . . ?
C46 C45 C51 122.0(4) . . ?
C44 C45 C51 120.3(3) . . ?
C9 C8 C7 120.1(3) . . ?
C8 C9 C10 120.1(3) . . ?
C15 C14 C13 120.1(3) . . ?
C8 C7 C6 121.4(3) . . ?
C3 C4 C13 118.7(3) . . ?
C3 C4 C5 120.8(3) . . ?
C13 C4 C5 120.1(3) . . ?
C27 C26 C31 123.0(3) . . ?
C27 C26 N2 119.3(3) . . ?
C31 C26 N2 117.7(3) . . ?
C49 C48 C47 121.3(4) . . ?
C44 C49 C48 117.2(4) . . ?
C44 C49 C50 121.2(3) . . ?
C48 C49 C50 121.6(4) . . ?
C39 C40 C35 117.2(4) . . ?
C39 C40 C41 122.1(4) . . ?
C35 C40 C41 120.7(3) . . ?
C17 C18 C19 116.3(3) . . ?
C17 C18 C24 121.8(3) . . ?
C19 C18 C24 121.9(3) . . ?
C38 C39 C40 122.1(4) . . ?
C22 C21 C20 121.0(4) . . ?
C31 C30 C29 122.1(4) . . ?
C30 C31 C26 116.9(4) . . ?
C30 C31 C32 121.9(4) . . ?
C26 C31 C32 120.9(3) . . ?
C45 C46 C47 121.4(4) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 C25 120.8(4) . . ?
C21 C20 C25 120.0(4) . . ?
C16 C15 C14 120.5(3) . . ?
C29 C28 C27 122.0(4) . . ?
C48 C47 C46 118.9(4) . . ?
C48 C47 C52 120.7(4) . . ?
C46 C47 C52 120.4(4) . . ?
C28 C29 C30 118.8(4) . . ?
C28 C29 C34 121.3(4) . . ?
C30 C29 C34 119.9(4) . . ?
C38 C37 C36 122.1(4) . . ?
C37 C38 C39 118.8(4) . . ?
C37 C38 C43 120.4(4) . . ?
C39 C38 C43 120.8(4) . . ?
C49 C44 C45 123.6(3) . . ?
C49 C44 N4 117.5(3) . . ?
C45 C44 N4 118.8(3) . . ?
N4 C11 C10 126.7(3) . . ?
N4 C11 C12 114.6(3) . . ?
C10 C11 C12 118.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.126


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.003 -0.003 0.000 569.3 250.9
2 0.019 0.019 0.500 569.5 249.8
_platon_squeeze_details          
; ?
;
#==END
