# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 1495117'
_audit_update_record             
;
2016-07-21 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 Cl2 N6 Pd'
_chemical_formula_sum            'C28 H38 Cl2 N6 Pd'
_chemical_formula_weight         635.94

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   15.3005(5)
_cell_length_b                   16.0897(6)
_cell_length_c                   12.2535(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0270(10)
_cell_angle_gamma                90.00
_cell_volume                     3012.36(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9449
_cell_measurement_theta_min      2.9518
_cell_measurement_theta_max      27.5356

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8799
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43968
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5250
_reflns_number_gt                4753
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0448P)²+3.2271P] 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         5250
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.712288(11) 0.898026(10) 0.171430(13) 0.02728(8) Uani 1 1 d . . .
Cl1 Cl 0.82879(5) 0.87953(4) 0.06456(6) 0.04863(17) Uani 1 1 d . . .
Cl2 Cl 0.59638(4) 0.91355(4) 0.28298(5) 0.04060(15) Uani 1 1 d . . .
N1 N 0.81418(12) 1.01944(12) 0.31301(14) 0.0289(4) Uani 1 1 d . . .
N2 N 0.77547(12) 1.07149(11) 0.15613(14) 0.0277(4) Uani 1 1 d . . .
N3 N 0.66032(14) 0.78785(13) 0.10648(18) 0.0401(5) Uani 1 1 d . . .
N4 N 0.61345(19) 0.73069(16) 0.1586(2) 0.0674(8) Uani 1 1 d . . .
N5 N 0.5898(2) 0.67206(19) 0.0916(3) 0.0831(10) Uani 1 1 d . . .
N6 N 0.62171(17) 0.69130(16) -0.0040(2) 0.0603(7) Uani 1 1 d . . .
H6 H 0.6149 0.6624 -0.0629 0.072 Uiso 1 1 calc R . .
C1 C 0.76676(13) 1.00313(13) 0.21910(17) 0.0259(4) Uani 1 1 d . . .
C2 C 0.85398(17) 1.09670(15) 0.3073(2) 0.0375(6) Uani 1 1 d . . .
H2 H 0.8910 1.1210 0.3608 0.045 Uiso 1 1 calc R . .
C3 C 0.82896(17) 1.12961(16) 0.2101(2) 0.0372(5) Uani 1 1 d . . .
H3 H 0.8445 1.1815 0.1839 0.045 Uiso 1 1 calc R . .
C4 C 0.81141(15) 0.97354(14) 0.41481(17) 0.0307(5) Uani 1 1 d . . .
C5 C 0.75665(16) 1.00510(15) 0.49358(19) 0.0361(5) Uani 1 1 d . . .
C6 C 0.7589(2) 0.96415(19) 0.5935(2) 0.0488(7) Uani 1 1 d . . .
H6A H 0.7242 0.9836 0.6482 0.059 Uiso 1 1 calc R . .
C7 C 0.8109(2) 0.89573(18) 0.6136(2) 0.0538(8) Uani 1 1 d . . .
H7 H 0.8113 0.8698 0.6815 0.065 Uiso 1 1 calc R . .
C8 C 0.86220(19) 0.86541(18) 0.5344(2) 0.0475(6) Uani 1 1 d . . .
H8 H 0.8960 0.8182 0.5487 0.057 Uiso 1 1 calc R . .
C9 C 0.86455(17) 0.90413(15) 0.4328(2) 0.0360(5) Uani 1 1 d . . .
C10 C 0.69792(18) 1.08036(18) 0.4734(2) 0.0444(6) Uani 1 1 d . . .
H10 H 0.6931 1.0902 0.3944 0.053 Uiso 1 1 calc R . .
C11 C 0.7378(2) 1.15845(19) 0.5275(3) 0.0592(8) Uani 1 1 d . . .
H11A H 0.7423 1.1510 0.6053 0.089 Uiso 1 1 calc R . .
H11B H 0.7010 1.2054 0.5098 0.089 Uiso 1 1 calc R . .
H11C H 0.7949 1.1679 0.5012 0.089 Uiso 1 1 calc R . .
C12 C 0.6058(2) 1.0657(2) 0.5111(3) 0.0668(9) Uani 1 1 d . . .
H12A H 0.6081 1.0578 0.5888 0.100 Uiso 1 1 calc R . .
H12B H 0.5814 1.0170 0.4758 0.100 Uiso 1 1 calc R . .
H12C H 0.5697 1.1129 0.4923 0.100 Uiso 1 1 calc R . .
C13 C 0.92521(18) 0.87090(17) 0.3492(2) 0.0439(6) Uani 1 1 d . . .
H13 H 0.9165 0.9043 0.2826 0.053 Uiso 1 1 calc R . .
C14 C 1.0204(2) 0.8800(3) 0.3905(3) 0.0685(9) Uani 1 1 d . . .
H14A H 1.0332 0.9377 0.4041 0.103 Uiso 1 1 calc R . .
H14B H 1.0579 0.8592 0.3365 0.103 Uiso 1 1 calc R . .
H14C H 1.0301 0.8491 0.4571 0.103 Uiso 1 1 calc R . .
C15 C 0.9040(3) 0.7802(2) 0.3200(3) 0.0711(10) Uani 1 1 d . . .
H15A H 0.9134 0.7460 0.3838 0.107 Uiso 1 1 calc R . .
H15B H 0.9413 0.7617 0.2643 0.107 Uiso 1 1 calc R . .
H15C H 0.8440 0.7759 0.2936 0.107 Uiso 1 1 calc R . .
C16 C 0.73007(16) 1.08680(14) 0.05123(18) 0.0310(5) Uani 1 1 d . . .
C17 C 0.64031(17) 1.10421(13) 0.0498(2) 0.0353(5) Uani 1 1 d . . .
C18 C 0.5986(2) 1.11975(18) -0.0527(2) 0.0496(7) Uani 1 1 d . . .
H18 H 0.5390 1.1315 -0.0574 0.060 Uiso 1 1 calc R . .
C19 C 0.6441(2) 1.1180(2) -0.1463(2) 0.0564(8) Uani 1 1 d . . .
H19 H 0.6146 1.1267 -0.2136 0.068 Uiso 1 1 calc R . .
C20 C 0.7321(2) 1.10357(18) -0.1415(2) 0.0526(8) Uani 1 1 d . . .
H20 H 0.7618 1.1046 -0.2057 0.063 Uiso 1 1 calc R . .
C21 C 0.77885(18) 1.08719(16) -0.0422(2) 0.0387(6) Uani 1 1 d . . .
C22 C 0.59066(18) 1.11180(16) 0.1529(2) 0.0422(6) Uani 1 1 d . . .
H22 H 0.6191 1.0746 0.2072 0.051 Uiso 1 1 calc R . .
C23 C 0.5977(3) 1.1995(2) 0.1992(3) 0.0724(10) Uani 1 1 d . . .
H23A H 0.6583 1.2134 0.2134 0.109 Uiso 1 1 calc R . .
H23B H 0.5678 1.2023 0.2660 0.109 Uiso 1 1 calc R . .
H23C H 0.5716 1.2380 0.1474 0.109 Uiso 1 1 calc R . .
C24 C 0.4949(2) 1.0853(2) 0.1394(3) 0.0665(9) Uani 1 1 d . . .
H24A H 0.4628 1.1255 0.0954 0.100 Uiso 1 1 calc R . .
H24B H 0.4706 1.0819 0.2099 0.100 Uiso 1 1 calc R . .
H24C H 0.4911 1.0320 0.1044 0.100 Uiso 1 1 calc R . .
C25 C 0.87685(19) 1.0760(2) -0.0407(2) 0.0496(7) Uani 1 1 d . . .
H25 H 0.8961 1.0539 0.0311 0.059 Uiso 1 1 calc R . .
C26 C 0.9215(2) 1.1601(2) -0.0547(3) 0.0721(10) Uani 1 1 d . . .
H26A H 0.9020 1.1840 -0.1235 0.108 Uiso 1 1 calc R . .
H26B H 0.9838 1.1524 -0.0530 0.108 Uiso 1 1 calc R . .
H26C H 0.9068 1.1965 0.0036 0.108 Uiso 1 1 calc R . .
C27 C 0.9065(3) 1.0148(2) -0.1280(3) 0.0707(10) Uani 1 1 d . . .
H27A H 0.8802 0.9615 -0.1171 0.106 Uiso 1 1 calc R . .
H27B H 0.9690 1.0095 -0.1221 0.106 Uiso 1 1 calc R . .
H27C H 0.8887 1.0354 -0.1993 0.106 Uiso 1 1 calc R . .
C28 C 0.66518(18) 0.76140(17) 0.0057(2) 0.0480(6) Uani 1 1 d . . .
H28 H 0.6944 0.7878 -0.0493 0.058 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 C1 1.961(2) . ?
Pd1 N3 2.084(2) . ?
Pd1 Cl1 2.2864(7) . ?
Pd1 Cl2 2.3091(6) . ?
N1 C1 1.353(3) . ?
N1 C2 1.388(3) . ?
N1 C4 1.452(3) . ?
N2 C1 1.354(3) . ?
N2 C3 1.387(3) . ?
N2 C16 1.450(3) . ?
N3 C28 1.313(3) . ?
N3 N4 1.348(3) . ?
N4 N5 1.290(4) . ?
N5 N6 1.330(4) . ?
N6 C28 1.312(4) . ?
C2 C3 1.341(3) . ?
C4 C9 1.392(3) . ?
C4 C5 1.406(3) . ?
C5 C6 1.389(4) . ?
C5 C10 1.520(4) . ?
C6 C7 1.374(4) . ?
C7 C8 1.370(4) . ?
C8 C9 1.394(4) . ?
C9 C13 1.516(4) . ?
C10 C11 1.532(4) . ?
C10 C12 1.525(4) . ?
C13 C14 1.524(4) . ?
C13 C15 1.534(4) . ?
C16 C17 1.401(4) . ?
C16 C21 1.400(4) . ?
C17 C18 1.401(4) . ?
C17 C22 1.512(4) . ?
C18 C19 1.373(5) . ?
C19 C20 1.364(5) . ?
C20 C21 1.403(4) . ?
C21 C25 1.510(4) . ?
C22 C23 1.522(4) . ?
C22 C24 1.526(4) . ?
C25 C26 1.530(5) . ?
C25 C27 1.539(4) . ?

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
C1 Pd1 N3 174.42(8) . . ?
C1 Pd1 Cl1 87.18(6) . . ?
N3 Pd1 Cl1 87.93(6) . . ?
C1 Pd1 Cl2 93.33(6) . . ?
N3 Pd1 Cl2 91.64(6) . . ?
Cl1 Pd1 Cl2 178.22(3) . . ?
C1 N1 C2 110.37(18) . . ?
C1 N1 C4 126.39(18) . . ?
C2 N1 C4 122.10(18) . . ?
C1 N2 C3 110.44(18) . . ?
C1 N2 C16 125.90(18) . . ?
C3 N2 C16 123.45(19) . . ?
C28 N3 N4 106.4(2) . . ?
C28 N3 Pd1 126.59(19) . . ?
N4 N3 Pd1 126.96(17) . . ?
N5 N4 N3 109.6(3) . . ?
N4 N5 N6 106.7(2) . . ?
C28 N6 N5 109.2(2) . . ?
N1 C1 N2 105.23(18) . . ?
N1 C1 Pd1 128.38(16) . . ?
N2 C1 Pd1 125.73(15) . . ?
C3 C2 N1 107.0(2) . . ?
C2 C3 N2 106.9(2) . . ?
C9 C4 C5 123.0(2) . . ?
C9 C4 N1 120.1(2) . . ?
C5 C4 N1 116.8(2) . . ?
C6 C5 C4 116.5(2) . . ?
C6 C5 C10 120.5(2) . . ?
C4 C5 C10 123.0(2) . . ?
C7 C6 C5 121.7(3) . . ?
C8 C7 C6 120.4(3) . . ?
C7 C8 C9 121.1(3) . . ?
C8 C9 C4 117.2(2) . . ?
C8 C9 C13 119.4(2) . . ?
C4 C9 C13 123.3(2) . . ?
C5 C10 C11 111.4(2) . . ?
C5 C10 C12 112.1(3) . . ?
C11 C10 C12 110.5(2) . . ?
C14 C13 C9 110.5(2) . . ?
C14 C13 C15 110.9(3) . . ?
C9 C13 C15 111.4(3) . . ?
C17 C16 C21 123.6(2) . . ?
C17 C16 N2 117.9(2) . . ?
C21 C16 N2 118.4(2) . . ?
C16 C17 C18 116.5(2) . . ?
C16 C17 C22 122.8(2) . . ?
C18 C17 C22 120.6(3) . . ?
C19 C18 C17 121.3(3) . . ?
C20 C19 C18 120.7(3) . . ?
C19 C20 C21 121.8(3) . . ?
C16 C21 C20 116.1(3) . . ?
C16 C21 C25 124.1(2) . . ?
C20 C21 C25 119.6(2) . . ?
C17 C22 C23 110.9(2) . . ?
C17 C22 C24 114.1(3) . . ?
C23 C22 C24 110.4(3) . . ?
C21 C25 C26 110.0(3) . . ?
C21 C25 C27 113.4(3) . . ?
C26 C25 C27 109.7(3) . . ?
N6 C28 N3 108.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1495118'
_audit_update_record             
;
2016-07-21 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H40 Cl2 N6 Pd'
_chemical_formula_sum            'C28 H40 Cl2 N6 Pd'
_chemical_formula_weight         637.96

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc '

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                   15.464(11)
_cell_length_b                   16.201(12)
_cell_length_c                   12.484(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.812(13)
_cell_angle_gamma                90.00
_cell_volume                     3124(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7372
_cell_measurement_theta_min      2.4033
_cell_measurement_theta_max      27.5362

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15061
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5431
_reflns_number_gt                4611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0786P)²+3.4282P] 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         5431
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Pd1 Pd 0.715037(18) 0.901071(15) 0.17223(2) 0.03109(13) Uani 1 1 d . . .
N1 N 0.7789(2) 1.07270(18) 0.1547(2) 0.0320(7) Uani 1 1 d . . .
N2 N 0.8152(2) 1.01944(18) 0.3133(2) 0.0341(7) Uani 1 1 d . . .
N3 N 0.6634(2) 0.7901(2) 0.1066(3) 0.0463(8) Uani 1 1 d . . .
N4 N 0.6163(3) 0.7320(3) 0.1581(4) 0.0753(14) Uani 1 1 d . . .
N5 N 0.5938(3) 0.6732(3) 0.0917(5) 0.0873(17) Uani 1 1 d . . .
N6 N 0.6248(3) 0.6942(3) -0.0043(4) 0.0661(12) Uani 1 1 d . . .
H29 H 0.6176 0.6661 -0.0626 0.079 Uiso 1 1 calc R . .
Cl1 Cl 0.83293(7) 0.88199(7) 0.06668(9) 0.0495(3) Uani 1 1 d . . .
Cl2 Cl 0.59944(7) 0.91427(6) 0.28477(9) 0.0432(2) Uani 1 1 d . . .
C1 C 0.7713(2) 1.0062(2) 0.2200(3) 0.0294(7) Uani 1 1 d . . .
C2 C 0.8293(3) 1.1406(3) 0.2105(3) 0.0446(10) Uani 1 1 d . . .
H2A H 0.7917 1.1853 0.2308 0.054 Uiso 1 1 calc R . .
H2B H 0.8736 1.1623 0.1658 0.054 Uiso 1 1 calc R . .
C3 C 0.8695(3) 1.0963(2) 0.3096(3) 0.0432(10) Uani 1 1 d . . .
H3A H 0.9299 1.0831 0.3007 0.052 Uiso 1 1 calc R . .
H3B H 0.8647 1.1292 0.3739 0.052 Uiso 1 1 calc R . .
C4 C 0.7306(3) 1.0877(2) 0.0522(3) 0.0324(8) Uani 1 1 d . . .
C5 C 0.7772(3) 1.0887(2) -0.0435(3) 0.0402(9) Uani 1 1 d . . .
C6 C 0.7307(4) 1.1050(3) -0.1402(4) 0.0576(13) Uani 1 1 d . . .
H6 H 0.7597 1.1061 -0.2038 0.069 Uiso 1 1 calc R . .
C7 C 0.6423(4) 1.1196(3) -0.1430(4) 0.0627(14) Uani 1 1 d . . .
H7 H 0.6122 1.1282 -0.2083 0.075 Uiso 1 1 calc R . .
C8 C 0.5985(3) 1.1213(3) -0.0481(4) 0.0552(12) Uani 1 1 d . . .
H8 H 0.5396 1.1331 -0.0509 0.066 Uiso 1 1 calc R . .
C9 C 0.6415(3) 1.1056(2) 0.0525(4) 0.0399(9) Uani 1 1 d . . .
C10 C 0.8766(3) 1.0780(3) -0.0442(4) 0.0501(11) Uani 1 1 d . . .
H10 H 0.8967 1.0580 0.0268 0.060 Uiso 1 1 calc R . .
C11 C 0.9207(3) 1.1626(3) -0.0626(5) 0.0694(15) Uani 1 1 d . . .
H11A H 0.8998 1.1851 -0.1302 0.104 Uiso 1 1 calc R . .
H11B H 0.9823 1.1552 -0.0632 0.104 Uiso 1 1 calc R . .
H11C H 0.9073 1.1998 -0.0060 0.104 Uiso 1 1 calc R . .
C12 C 0.9066(4) 1.0148(4) -0.1287(4) 0.0694(15) Uani 1 1 d . . .
H12A H 0.8949 0.9598 -0.1049 0.104 Uiso 1 1 calc R . .
H12B H 0.9676 1.0211 -0.1372 0.104 Uiso 1 1 calc R . .
H12C H 0.8759 1.0247 -0.1962 0.104 Uiso 1 1 calc R . .
C13 C 0.5909(3) 1.1126(2) 0.1554(4) 0.0473(11) Uani 1 1 d . . .
H13 H 0.6226 1.0809 0.2114 0.057 Uiso 1 1 calc R . .
C14 C 0.5875(5) 1.2034(3) 0.1939(6) 0.088(2) Uani 1 1 d . . .
H14A H 0.6454 1.2241 0.2056 0.131 Uiso 1 1 calc R . .
H14B H 0.5580 1.2060 0.2597 0.131 Uiso 1 1 calc R . .
H14C H 0.5571 1.2363 0.1404 0.131 Uiso 1 1 calc R . .
C15 C 0.4980(4) 1.0770(4) 0.1439(5) 0.0746(16) Uani 1 1 d . . .
H15A H 0.4624 1.1125 0.0988 0.112 Uiso 1 1 calc R . .
H15B H 0.4742 1.0733 0.2134 0.112 Uiso 1 1 calc R . .
H15C H 0.4997 1.0230 0.1124 0.112 Uiso 1 1 calc R . .
C16 C 0.8116(2) 0.9738(2) 0.4143(3) 0.0330(8) Uani 1 1 d . . .
C17 C 0.8649(3) 0.9039(2) 0.4336(3) 0.0387(9) Uani 1 1 d . . .
C18 C 0.8614(3) 0.8653(3) 0.5342(4) 0.0512(11) Uani 1 1 d . . .
H18 H 0.8939 0.8178 0.5478 0.061 Uiso 1 1 calc R . .
C19 C 0.8108(4) 0.8962(3) 0.6134(4) 0.0592(13) Uani 1 1 d . . .
H19 H 0.8113 0.8706 0.6801 0.071 Uiso 1 1 calc R . .
C20 C 0.7588(3) 0.9657(3) 0.5935(3) 0.0517(11) Uani 1 1 d . . .
H20 H 0.7249 0.9856 0.6473 0.062 Uiso 1 1 calc R . .
C21 C 0.7568(3) 1.0062(2) 0.4936(3) 0.0379(9) Uani 1 1 d . . .
C22 C 0.9252(3) 0.8694(3) 0.3503(3) 0.0455(10) Uani 1 1 d . . .
H22 H 0.9171 0.9022 0.2847 0.055 Uiso 1 1 calc R . .
C23 C 0.9051(4) 0.7790(3) 0.3226(4) 0.0720(16) Uani 1 1 d . . .
H23A H 0.9088 0.7464 0.3869 0.108 Uiso 1 1 calc R . .
H23B H 0.9462 0.7590 0.2736 0.108 Uiso 1 1 calc R . .
H23C H 0.8477 0.7750 0.2900 0.108 Uiso 1 1 calc R . .
C24 C 1.0211(4) 0.8785(4) 0.3926(5) 0.0727(15) Uani 1 1 d . . .
H24A H 1.0337 0.9357 0.4064 0.109 Uiso 1 1 calc R . .
H24B H 1.0587 0.8580 0.3398 0.109 Uiso 1 1 calc R . .
H24C H 1.0301 0.8475 0.4578 0.109 Uiso 1 1 calc R . .
C25 C 0.6980(3) 1.0820(3) 0.4737(4) 0.0477(10) Uani 1 1 d . . .
H25 H 0.6957 1.0938 0.3966 0.057 Uiso 1 1 calc R . .
C26 C 0.6054(4) 1.0670(4) 0.5068(5) 0.0765(16) Uani 1 1 d . . .
H26A H 0.5818 1.0198 0.4693 0.115 Uiso 1 1 calc R . .
H26B H 0.5706 1.1146 0.4892 0.115 Uiso 1 1 calc R . .
H26C H 0.6058 1.0573 0.5827 0.115 Uiso 1 1 calc R . .
C27 C 0.7368(4) 1.1592(3) 0.5333(4) 0.0634(13) Uani 1 1 d . . .
H27A H 0.7018 1.2067 0.5158 0.095 Uiso 1 1 calc R . .
H27B H 0.7947 1.1685 0.5115 0.095 Uiso 1 1 calc R . .
H27C H 0.7379 1.1499 0.6093 0.095 Uiso 1 1 calc R . .
C28 C 0.6676(3) 0.7643(3) 0.0058(4) 0.0527(11) Uani 1 1 d . . .
H28 H 0.6959 0.7912 -0.0482 0.063 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 C1 1.991(4) . ?
Pd1 N3 2.116(3) . ?
Pd1 Cl1 2.3219(16) . ?
Pd1 Cl2 2.3370(16) . ?
N1 C1 1.359(4) . ?
N1 C4 1.470(5) . ?
N1 C2 1.500(5) . ?
N2 C1 1.336(5) . ?
N2 C16 1.466(5) . ?
N2 C3 1.503(5) . ?
N3 C28 1.330(6) . ?
N3 N4 1.370(5) . ?
N4 N5 1.299(6) . ?
N5 N6 1.356(7) . ?
N6 C28 1.319(6) . ?
C2 C3 1.535(6) . ?
C4 C9 1.409(6) . ?
C4 C5 1.425(6) . ?
C5 C6 1.399(7) . ?
C5 C10 1.548(6) . ?
C6 C7 1.386(8) . ?
C7 C8 1.393(7) . ?
C8 C9 1.414(7) . ?
C9 C13 1.541(6) . ?
C10 C11 1.553(7) . ?
C10 C12 1.557(7) . ?
C13 C15 1.548(7) . ?
C13 C14 1.549(6) . ?
C16 C17 1.415(5) . ?
C16 C21 1.435(5) . ?
C17 C18 1.406(6) . ?
C17 C22 1.535(6) . ?
C18 C19 1.385(7) . ?
C19 C20 1.399(7) . ?
C20 C21 1.408(6) . ?
C21 C25 1.540(6) . ?
C22 C23 1.534(7) . ?
C22 C24 1.557(7) . ?
C25 C26 1.528(7) . ?
C25 C27 1.561(7) . ?

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
C1 Pd1 N3 173.77(13) . . ?
C1 Pd1 Cl1 86.58(10) . . ?
N3 Pd1 Cl1 87.66(10) . . ?
C1 Pd1 Cl2 94.44(10) . . ?
N3 Pd1 Cl2 91.45(10) . . ?
Cl1 Pd1 Cl2 176.75(4) . . ?
C1 N1 C4 126.7(3) . . ?
C1 N1 C2 111.2(3) . . ?
C4 N1 C2 120.9(3) . . ?
C1 N2 C16 129.1(3) . . ?
C1 N2 C3 111.5(3) . . ?
C16 N2 C3 119.2(3) . . ?
C28 N3 N4 106.3(4) . . ?
C28 N3 Pd1 126.7(3) . . ?
N4 N3 Pd1 127.0(3) . . ?
N5 N4 N3 109.7(4) . . ?
N4 N5 N6 106.5(4) . . ?
C28 N6 N5 109.2(4) . . ?
N2 C1 N1 109.9(3) . . ?
N2 C1 Pd1 126.4(3) . . ?
N1 C1 Pd1 123.3(3) . . ?
N1 C2 C3 102.2(3) . . ?
N2 C3 C2 101.9(3) . . ?
C9 C4 C5 122.3(4) . . ?
C9 C4 N1 119.1(3) . . ?
C5 C4 N1 118.4(3) . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C10 119.0(4) . . ?
C4 C5 C10 123.1(4) . . ?
C7 C6 C5 121.1(5) . . ?
C6 C7 C8 120.2(5) . . ?
C7 C8 C9 121.6(5) . . ?
C4 C9 C8 116.9(4) . . ?
C4 C9 C13 123.6(4) . . ?
C8 C9 C13 119.4(4) . . ?
C5 C10 C11 110.2(4) . . ?
C5 C10 C12 114.0(4) . . ?
C11 C10 C12 109.4(4) . . ?
C9 C13 C15 113.7(4) . . ?
C9 C13 C14 110.8(4) . . ?
C15 C13 C14 109.7(4) . . ?
C17 C16 C21 122.4(3) . . ?
C17 C16 N2 120.3(3) . . ?
C21 C16 N2 117.2(3) . . ?
C18 C17 C16 117.4(4) . . ?
C18 C17 C22 119.7(4) . . ?
C16 C17 C22 122.9(4) . . ?
C19 C18 C17 121.7(4) . . ?
C18 C19 C20 120.3(4) . . ?
C19 C20 C21 121.4(4) . . ?
C20 C21 C16 116.8(4) . . ?
C20 C21 C25 120.2(4) . . ?
C16 C21 C25 123.0(3) . . ?
C23 C22 C17 112.2(4) . . ?
C23 C22 C24 110.3(4) . . ?
C17 C22 C24 109.6(4) . . ?
C26 C25 C21 112.5(4) . . ?
C26 C25 C27 109.9(4) . . ?
C21 C25 C27 110.6(4) . . ?
N6 C28 N3 108.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1495119'
_audit_update_record             
;
2016-07-21 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C34 H42 Cl2 N6 Pd), C H2 Cl2'
_chemical_formula_sum            'C137 H170 Cl10 N24 Pd4'
_chemical_formula_weight         2933.07

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.712(4)
_cell_length_b                   15.207(4)
_cell_length_c                   20.231(5)
_cell_angle_alpha                68.845(4)
_cell_angle_beta                 72.185(4)
_cell_angle_gamma                63.367(3)
_cell_volume                     3716.3(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.2018
_cell_measurement_theta_max      28.2521

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1514
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19021
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12946
_reflns_number_gt                10691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0412P)²+1.8296P] 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     SHELXL
_refine_ls_extinction_coef       0.0052(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12946
_refine_ls_number_parameters     819
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.044
_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 0.624094(16) 0.520833(16) 0.268523(11) 0.04195(8) Uani 1 1 d . . .
Cl1 Cl 0.61974(7) 0.63533(6) 0.31937(5) 0.0631(2) Uani 1 1 d . . .
Cl2 Cl 0.62781(6) 0.40924(7) 0.21500(5) 0.0621(2) Uani 1 1 d . . .
N1 N 0.80802(17) 0.39415(16) 0.33738(11) 0.0381(5) Uani 1 1 d . . .
N2 N 0.85339(16) 0.43409(16) 0.22233(11) 0.0372(5) Uani 1 1 d . . .
N3 N 0.4650(2) 0.5915(2) 0.26980(14) 0.0591(7) Uani 1 1 d . . .
N4 N 0.4067(2) 0.6917(2) 0.2603(2) 0.0985(13) Uani 1 1 d . . .
N5 N 0.3116(3) 0.7054(3) 0.2690(3) 0.1072(14) Uani 1 1 d . . .
N6 N 0.3071(2) 0.6144(3) 0.28449(16) 0.0704(8) Uani 1 1 d . . .
C1 C 0.7700(2) 0.44587(19) 0.27521(13) 0.0354(6) Uani 1 1 d . . .
C2 C 0.9145(2) 0.3510(2) 0.32247(15) 0.0459(7) Uani 1 1 d . . .
H2 H 0.9586 0.3114 0.3559 0.055 Uiso 1 1 calc R . .
C3 C 0.9423(2) 0.3768(2) 0.25125(15) 0.0443(6) Uani 1 1 d . . .
H3 H 1.0095 0.3594 0.2257 0.053 Uiso 1 1 calc R . .
C4 C 0.7453(2) 0.3865(2) 0.40830(14) 0.0454(7) Uani 1 1 d . . .
C5 C 0.7460(3) 0.4391(2) 0.45179(16) 0.0606(9) Uani 1 1 d . . .
C6 C 0.6787(4) 0.4362(3) 0.51733(19) 0.0844(13) Uani 1 1 d . . .
H6 H 0.6787 0.4688 0.5484 0.101 Uiso 1 1 calc R . .
C7 C 0.6139(4) 0.3876(4) 0.5369(2) 0.0928(15) Uani 1 1 d . . .
H7 H 0.5667 0.3908 0.5797 0.111 Uiso 1 1 calc R . .
C8 C 0.6165(3) 0.3334(3) 0.4946(2) 0.0735(11) Uani 1 1 d . . .
H8 H 0.5722 0.2988 0.5096 0.088 Uiso 1 1 calc R . .
C9 C 0.6845(2) 0.3292(2) 0.42916(15) 0.0516(7) Uani 1 1 d . . .
C10 C 0.8167(3) 0.4957(3) 0.4319(2) 0.0753(11) Uani 1 1 d . . .
H10 H 0.8433 0.5058 0.3801 0.090 Uiso 1 1 calc R . .
C11 C 0.9090(5) 0.4318(4) 0.4718(3) 0.1127(17) Uani 1 1 d . . .
H11A H 0.8845 0.4186 0.5227 0.169 Uiso 1 1 calc R . .
H11B H 0.9534 0.4685 0.4587 0.169 Uiso 1 1 calc R . .
H11C H 0.9468 0.3683 0.4588 0.169 Uiso 1 1 calc R . .
C12 C 0.7619(5) 0.5999(4) 0.4472(3) 0.1149(18) Uani 1 1 d . . .
H12A H 0.6994 0.6364 0.4273 0.172 Uiso 1 1 calc R . .
H12B H 0.8062 0.6375 0.4257 0.172 Uiso 1 1 calc R . .
H12C H 0.7454 0.5916 0.4982 0.172 Uiso 1 1 calc R . .
C13 C 0.6954(3) 0.2604(3) 0.38689(18) 0.0625(9) Uani 1 1 d . . .
H13 H 0.7136 0.2925 0.3358 0.075 Uiso 1 1 calc R . .
C14 C 0.7842(4) 0.1585(3) 0.4065(3) 0.0931(14) Uani 1 1 d . . .
H14A H 0.8461 0.1701 0.3991 0.140 Uiso 1 1 calc R . .
H14B H 0.7947 0.1169 0.3766 0.140 Uiso 1 1 calc R . .
H14C H 0.7680 0.1244 0.4561 0.140 Uiso 1 1 calc R . .
C15 C 0.5967(4) 0.2447(4) 0.3961(3) 0.1108(18) Uani 1 1 d . . .
H15A H 0.5831 0.2033 0.4437 0.166 Uiso 1 1 calc R . .
H15B H 0.6046 0.2112 0.3614 0.166 Uiso 1 1 calc R . .
H15C H 0.5402 0.3096 0.3890 0.166 Uiso 1 1 calc R . .
C16 C 0.8522(2) 0.4702(2) 0.14566(13) 0.0407(6) Uani 1 1 d . . .
C17 C 0.8294(2) 0.5731(2) 0.11227(15) 0.0469(7) Uani 1 1 d . . .
C18 C 0.8305(3) 0.6045(3) 0.03855(17) 0.0611(9) Uani 1 1 d . . .
H18 H 0.8152 0.6731 0.0145 0.073 Uiso 1 1 calc R . .
C19 C 0.8538(3) 0.5366(3) 0.00067(17) 0.0677(10) Uani 1 1 d . . .
H19 H 0.8538 0.5593 -0.0486 0.081 Uiso 1 1 calc R . .
C20 C 0.8767(3) 0.4362(3) 0.03457(17) 0.0625(9) Uani 1 1 d . . .
H20 H 0.8926 0.3910 0.0079 0.075 Uiso 1 1 calc R . .
C21 C 0.8772(2) 0.3990(2) 0.10840(15) 0.0478(7) Uani 1 1 d . . .
C22 C 0.8093(3) 0.6499(2) 0.15125(17) 0.0596(8) Uani 1 1 d . . .
H22 H 0.7990 0.6176 0.2030 0.072 Uiso 1 1 calc R . .
C23 C 0.7114(4) 0.7442(3) 0.1349(3) 0.1108(18) Uani 1 1 d . . .
H23A H 0.6947 0.7864 0.1659 0.166 Uiso 1 1 calc R . .
H23B H 0.6553 0.7235 0.1428 0.166 Uiso 1 1 calc R . .
H23C H 0.7226 0.7820 0.0856 0.166 Uiso 1 1 calc R . .
C24 C 0.9022(4) 0.6776(5) 0.1329(3) 0.123(2) Uani 1 1 d . . .
H24A H 0.9608 0.6176 0.1476 0.184 Uiso 1 1 calc R . .
H24B H 0.8885 0.7269 0.1575 0.184 Uiso 1 1 calc R . .
H24C H 0.9163 0.7060 0.0819 0.184 Uiso 1 1 calc R . .
C25 C 0.9085(3) 0.2859(2) 0.14266(17) 0.0594(8) Uani 1 1 d . . .
H25 H 0.8940 0.2750 0.1950 0.071 Uiso 1 1 calc R . .
C26 C 0.8484(3) 0.2404(3) 0.1245(2) 0.0840(12) Uani 1 1 d . . .
H26A H 0.7757 0.2782 0.1360 0.126 Uiso 1 1 calc R . .
H26B H 0.8648 0.1705 0.1519 0.126 Uiso 1 1 calc R . .
H26C H 0.8668 0.2437 0.0741 0.126 Uiso 1 1 calc R . .
C27 C 1.0240(3) 0.2305(3) 0.1205(2) 0.0782(11) Uani 1 1 d . . .
H27A H 1.0400 0.2393 0.0694 0.117 Uiso 1 1 calc R . .
H27B H 1.0435 0.1592 0.1446 0.117 Uiso 1 1 calc R . .
H27C H 1.0613 0.2582 0.1335 0.117 Uiso 1 1 calc R . .
C28 C 0.4022(3) 0.5458(3) 0.28457(18) 0.0623(9) Uani 1 1 d . . .
H28 H 0.4212 0.4759 0.2937 0.075 Uiso 1 1 calc R . .
C29 C 0.2114(3) 0.6034(4) 0.2955(2) 0.0882(14) Uani 1 1 d . . .
C30 C 0.2103(4) 0.5159(6) 0.2994(3) 0.127(2) Uani 1 1 d . . .
H30 H 0.2718 0.4594 0.2972 0.153 Uiso 1 1 calc R . .
C31 C 0.1163(7) 0.5076(8) 0.3069(4) 0.176(4) Uani 1 1 d . . .
H31 H 0.1147 0.4464 0.3085 0.212 Uiso 1 1 calc R . .
C32 C 0.0281(7) 0.5906(11) 0.3116(4) 0.181(5) Uani 1 1 d . . .
H32 H -0.0345 0.5871 0.3145 0.217 Uiso 1 1 calc R . .
C33 C 0.0294(5) 0.6797(9) 0.3121(5) 0.203(5) Uani 1 1 d . . .
H33 H -0.0324 0.7346 0.3186 0.243 Uiso 1 1 calc R . .
C34 C 0.1222(4) 0.6881(5) 0.3031(4) 0.152(3) Uani 1 1 d . . .
H34 H 0.1246 0.7487 0.3021 0.183 Uiso 1 1 calc R . .
Pd2 Pd 0.353379(16) 0.216534(15) 0.241803(11) 0.04029(8) Uani 1 1 d . . .
Cl3 Cl 0.20264(6) 0.22371(6) 0.22767(6) 0.0699(2) Uani 1 1 d . . .
Cl4 Cl 0.49954(7) 0.21184(6) 0.26271(5) 0.0715(3) Uani 1 1 d . . .
N7 N 0.47515(17) -0.00426(16) 0.26706(11) 0.0388(5) Uani 1 1 d . . .
N8 N 0.34901(17) 0.02395(16) 0.35428(11) 0.0410(5) Uani 1 1 d . . .
N9 N 0.3237(2) 0.36888(19) 0.18043(14) 0.0557(6) Uani 1 1 d . . .
N10 N 0.2354(3) 0.4352(2) 0.15370(18) 0.0747(9) Uani 1 1 d . . .
N11 N 0.2499(3) 0.5158(2) 0.11045(19) 0.0809(10) Uani 1 1 d . . .
N12 N 0.3478(2) 0.50250(19) 0.10882(15) 0.0625(7) Uani 1 1 d . . .
C35 C 0.3924(2) 0.07168(19) 0.29083(13) 0.0361(6) Uani 1 1 d . . .
C36 C 0.4821(2) -0.0976(2) 0.31477(15) 0.0474(7) Uani 1 1 d . . .
H36 H 0.5317 -0.1609 0.3096 0.057 Uiso 1 1 calc R . .
C37 C 0.4051(2) -0.0803(2) 0.36918(16) 0.0504(7) Uani 1 1 d . . .
H37 H 0.3910 -0.1291 0.4100 0.060 Uiso 1 1 calc R . .
C38 C 0.5430(2) 0.0066(2) 0.19842(14) 0.0429(6) Uani 1 1 d . . .
C39 C 0.5050(2) 0.0240(2) 0.13756(15) 0.0505(7) Uani 1 1 d . . .
C40 C 0.5725(3) 0.0301(3) 0.07291(18) 0.0681(10) Uani 1 1 d . . .
H40 H 0.5504 0.0421 0.0309 0.082 Uiso 1 1 calc R . .
C41 C 0.6709(3) 0.0188(3) 0.0693(2) 0.0795(12) Uani 1 1 d . . .
H41 H 0.7146 0.0235 0.0250 0.095 Uiso 1 1 calc R . .
C42 C 0.7066(3) 0.0007(3) 0.1299(2) 0.0728(10) Uani 1 1 d . . .
H42 H 0.7741 -0.0066 0.1261 0.087 Uiso 1 1 calc R . .
C43 C 0.6429(2) -0.0069(2) 0.19721(17) 0.0532(8) Uani 1 1 d . . .
C44 C 0.3991(3) 0.0283(3) 0.14104(17) 0.0604(8) Uani 1 1 d . . .
H44 H 0.3565 0.0448 0.1861 0.072 Uiso 1 1 calc R . .
C45 C 0.3453(4) 0.1099(3) 0.0796(2) 0.0874(12) Uani 1 1 d . . .
H45A H 0.3348 0.1759 0.0819 0.131 Uiso 1 1 calc R . .
H45B H 0.2798 0.1072 0.0838 0.131 Uiso 1 1 calc R . .
H45C H 0.3874 0.0982 0.0345 0.131 Uiso 1 1 calc R . .
C46 C 0.4064(4) -0.0762(3) 0.1441(2) 0.0914(13) Uani 1 1 d . . .
H46A H 0.4496 -0.0955 0.1013 0.137 Uiso 1 1 calc R . .
H46B H 0.3386 -0.0735 0.1477 0.137 Uiso 1 1 calc R . .
H46C H 0.4355 -0.1255 0.1854 0.137 Uiso 1 1 calc R . .
C47 C 0.6858(3) -0.0333(3) 0.26421(19) 0.0639(9) Uani 1 1 d . . .
H47 H 0.6272 -0.0171 0.3032 0.077 Uiso 1 1 calc R . .
C48 C 0.7491(3) -0.1476(3) 0.2859(2) 0.0836(12) Uani 1 1 d . . .
H48A H 0.7069 -0.1846 0.2930 0.125 Uiso 1 1 calc R . .
H48B H 0.7728 -0.1647 0.3299 0.125 Uiso 1 1 calc R . .
H48C H 0.8074 -0.1655 0.2486 0.125 Uiso 1 1 calc R . .
C49 C 0.7501(3) 0.0266(4) 0.2558(3) 0.0970(14) Uani 1 1 d . . .
H49A H 0.8112 0.0077 0.2206 0.146 Uiso 1 1 calc R . .
H49B H 0.7694 0.0115 0.3011 0.146 Uiso 1 1 calc R . .
H49C H 0.7104 0.0982 0.2404 0.146 Uiso 1 1 calc R . .
C50 C 0.2521(2) 0.0677(2) 0.39831(15) 0.0485(7) Uani 1 1 d . . .
C51 C 0.1683(2) 0.0505(2) 0.39532(17) 0.0575(8) Uani 1 1 d . . .
C52 C 0.0764(3) 0.0886(3) 0.4419(2) 0.0784(12) Uani 1 1 d . . .
H52 H 0.0183 0.0788 0.4423 0.094 Uiso 1 1 calc R . .
C53 C 0.0715(4) 0.1406(3) 0.4869(2) 0.0935(15) Uani 1 1 d . . .
H53 H 0.0099 0.1656 0.5174 0.112 Uiso 1 1 calc R . .
C54 C 0.1541(4) 0.1557(3) 0.4877(2) 0.0893(14) Uani 1 1 d . . .
H54 H 0.1478 0.1923 0.5182 0.107 Uiso 1 1 calc R . .
C55 C 0.2490(3) 0.1186(3) 0.44444(18) 0.0641(9) Uani 1 1 d . . .
C56 C 0.1734(3) -0.0066(3) 0.3465(2) 0.0687(10) Uani 1 1 d . . .
H56 H 0.2354 -0.0094 0.3096 0.082 Uiso 1 1 calc R . .
C57 C 0.0808(4) 0.0447(4) 0.3078(3) 0.1022(15) Uani 1 1 d . . .
H57A H 0.0207 0.0382 0.3417 0.153 Uiso 1 1 calc R . .
H57B H 0.0945 0.0126 0.2708 0.153 Uiso 1 1 calc R . .
H57C H 0.0691 0.1157 0.2865 0.153 Uiso 1 1 calc R . .
C58 C 0.1849(4) -0.1169(3) 0.3876(3) 0.0960(14) Uani 1 1 d . . .
H58A H 0.2469 -0.1512 0.4079 0.144 Uiso 1 1 calc R . .
H58B H 0.1884 -0.1519 0.3551 0.144 Uiso 1 1 calc R . .
H58C H 0.1264 -0.1167 0.4254 0.144 Uiso 1 1 calc R . .
C59 C 0.3385(3) 0.1355(4) 0.4485(2) 0.0852(12) Uani 1 1 d U . .
H59 H 0.3977 0.1041 0.4143 0.102 Uiso 1 1 calc R . .
C60 C 0.3151(5) 0.2497(5) 0.4259(4) 0.144(2) Uani 1 1 d U . .
H60A H 0.3004 0.2782 0.3779 0.216 Uiso 1 1 calc R . .
H60B H 0.3738 0.2605 0.4276 0.216 Uiso 1 1 calc R . .
H60C H 0.2564 0.2822 0.4582 0.216 Uiso 1 1 calc R . .
C61 C 0.3665(6) 0.0854(7) 0.5228(3) 0.173(3) Uani 1 1 d U . .
H61A H 0.4194 0.1037 0.5257 0.260 Uiso 1 1 calc R . .
H61B H 0.3914 0.0127 0.5320 0.260 Uiso 1 1 calc R . .
H61C H 0.3066 0.1079 0.5579 0.260 Uiso 1 1 calc R . .
C62 C 0.3910(3) 0.4121(2) 0.15235(18) 0.0582(8) Uani 1 1 d . . .
H62 H 0.4581 0.3841 0.1614 0.070 Uiso 1 1 calc R . .
C63 C 0.3915(3) 0.5754(2) 0.06183(19) 0.0672(9) Uani 1 1 d . . .
C64 C 0.4719(4) 0.5794(3) 0.0785(2) 0.0855(12) Uani 1 1 d . . .
H64 H 0.4975 0.5367 0.1205 0.103 Uiso 1 1 calc R . .
C65 C 0.5153(4) 0.6487(4) 0.0314(3) 0.1048(16) Uani 1 1 d . . .
H65 H 0.5707 0.6528 0.0414 0.126 Uiso 1 1 calc R . .
C66 C 0.4749(5) 0.7114(3) -0.0304(3) 0.1087(17) Uani 1 1 d . . .
H66 H 0.5030 0.7585 -0.0618 0.130 Uiso 1 1 calc R . .
C67 C 0.3955(5) 0.7054(4) -0.0458(3) 0.1093(17) Uani 1 1 d . . .
H67 H 0.3696 0.7482 -0.0877 0.131 Uiso 1 1 calc R . .
C68 C 0.3522(4) 0.6365(3) -0.0001(2) 0.0909(13) Uani 1 1 d . . .
H68 H 0.2978 0.6315 -0.0109 0.109 Uiso 1 1 calc R . .
C69 C 0.924(2) 0.1600(17) 0.9123(13) 0.269(11) Uani 0.50 1 d PDU . .
H69A H 0.9778 0.1783 0.8754 0.322 Uiso 0.50 1 calc PR . .
H69B H 0.8861 0.2111 0.9391 0.322 Uiso 0.50 1 calc PR . .
Cl5 Cl 0.9717(13) 0.0397(14) 0.9669(8) 0.491(9) Uani 0.50 1 d PDU . .
Cl6 Cl 0.8451(13) 0.1389(13) 0.8778(8) 0.515(9) Uani 0.50 1 d PDU . .


_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 C1 1.949(3) . ?
Pd1 N3 2.088(3) . ?
Pd1 Cl1 2.2905(10) . ?
Pd1 Cl2 2.2940(9) . ?
N1 C1 1.355(3) . ?
N1 C2 1.382(3) . ?
N1 C4 1.445(3) . ?
N2 C1 1.349(3) . ?
N2 C3 1.375(3) . ?
N2 C16 1.449(3) . ?
N3 C28 1.297(4) . ?
N3 N4 1.347(4) . ?
N4 N5 1.283(5) . ?
N5 N6 1.332(5) . ?
N6 C28 1.318(4) . ?
N6 C29 1.432(5) . ?
C2 C3 1.331(4) . ?
C4 C5 1.391(4) . ?
C4 C9 1.392(4) . ?
C5 C6 1.391(5) . ?
C5 C10 1.510(5) . ?
C6 C7 1.343(6) . ?
C7 C8 1.369(6) . ?
C8 C9 1.397(5) . ?
C9 C13 1.505(5) . ?
C10 C12 1.521(5) . ?
C10 C11 1.537(6) . ?
C13 C15 1.521(5) . ?
C13 C14 1.524(5) . ?
C16 C17 1.387(4) . ?
C16 C21 1.393(4) . ?
C17 C18 1.390(4) . ?
C17 C22 1.512(4) . ?
C18 C19 1.365(5) . ?
C19 C20 1.356(5) . ?
C20 C21 1.394(4) . ?
C21 C25 1.509(4) . ?
C22 C24 1.508(5) . ?
C22 C23 1.529(5) . ?
C25 C27 1.524(5) . ?
C25 C26 1.526(5) . ?
C29 C30 1.312(7) . ?
C29 C34 1.382(7) . ?
C30 C31 1.402(8) . ?
C31 C32 1.353(13) . ?
C32 C33 1.367(13) . ?
C33 C34 1.379(9) . ?
Pd2 C35 1.950(3) . ?
Pd2 N9 2.109(2) . ?
Pd2 Cl3 2.2715(10) . ?
Pd2 Cl4 2.2813(10) . ?
N7 C35 1.352(3) . ?
N7 C36 1.378(3) . ?
N7 C38 1.445(3) . ?
N8 C35 1.351(3) . ?
N8 C37 1.386(3) . ?
N8 C50 1.439(3) . ?
N9 C62 1.306(4) . ?
N9 N10 1.363(4) . ?
N10 N11 1.287(4) . ?
N11 N12 1.354(4) . ?
N12 C62 1.324(4) . ?
N12 C63 1.431(4) . ?
C36 C37 1.320(4) . ?
C38 C43 1.383(4) . ?
C38 C39 1.398(4) . ?
C39 C40 1.381(4) . ?
C39 C44 1.510(5) . ?
C40 C41 1.361(6) . ?
C41 C42 1.368(6) . ?
C42 C43 1.396(4) . ?
C43 C47 1.516(5) . ?
C44 C46 1.523(5) . ?
C44 C45 1.523(5) . ?
C47 C49 1.522(5) . ?
C47 C48 1.527(5) . ?
C50 C55 1.391(5) . ?
C50 C51 1.393(5) . ?
C51 C52 1.401(5) . ?
C51 C56 1.501(5) . ?
C52 C53 1.375(6) . ?
C53 C54 1.340(6) . ?
C54 C55 1.391(5) . ?
C55 C59 1.480(5) . ?
C56 C57 1.529(5) . ?
C56 C58 1.536(5) . ?
C59 C61 1.510(7) . ?
C59 C60 1.527(7) . ?
C63 C64 1.357(6) . ?
C63 C68 1.374(5) . ?
C64 C65 1.389(6) . ?
C65 C66 1.383(7) . ?
C66 C67 1.344(7) . ?
C67 C68 1.378(6) . ?
C69 Cl5 1.709(16) . ?
C69 Cl6 1.714(16) . ?
Cl5 Cl5 1.60(3) 2_757 ?

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
C1 Pd1 N3 174.84(10) . . ?
C1 Pd1 Cl1 89.23(8) . . ?
N3 Pd1 Cl1 91.59(9) . . ?
C1 Pd1 Cl2 91.31(8) . . ?
N3 Pd1 Cl2 87.99(9) . . ?
Cl1 Pd1 Cl2 178.59(3) . . ?
C1 N1 C2 109.8(2) . . ?
C1 N1 C4 124.4(2) . . ?
C2 N1 C4 125.7(2) . . ?
C1 N2 C3 110.2(2) . . ?
C1 N2 C16 126.2(2) . . ?
C3 N2 C16 123.5(2) . . ?
C28 N3 N4 106.6(3) . . ?
C28 N3 Pd1 126.1(2) . . ?
N4 N3 Pd1 127.2(2) . . ?
N5 N4 N3 109.2(3) . . ?
N4 N5 N6 107.6(3) . . ?
C28 N6 N5 107.6(3) . . ?
C28 N6 C29 130.7(4) . . ?
N5 N6 C29 121.7(4) . . ?
N2 C1 N1 105.4(2) . . ?
N2 C1 Pd1 129.52(19) . . ?
N1 C1 Pd1 125.09(18) . . ?
C3 C2 N1 107.2(2) . . ?
C2 C3 N2 107.4(2) . . ?
C5 C4 C9 123.0(3) . . ?
C5 C4 N1 118.6(3) . . ?
C9 C4 N1 118.5(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C10 119.7(3) . . ?
C4 C5 C10 123.5(3) . . ?
C7 C6 C5 121.7(4) . . ?
C6 C7 C8 120.6(4) . . ?
C7 C8 C9 121.2(4) . . ?
C4 C9 C8 116.4(3) . . ?
C4 C9 C13 122.6(3) . . ?
C8 C9 C13 120.9(3) . . ?
C5 C10 C12 112.9(4) . . ?
C5 C10 C11 110.2(4) . . ?
C12 C10 C11 109.7(4) . . ?
C9 C13 C15 113.6(4) . . ?
C9 C13 C14 109.7(3) . . ?
C15 C13 C14 110.9(3) . . ?
C17 C16 C21 122.9(2) . . ?
C17 C16 N2 118.9(2) . . ?
C21 C16 N2 118.2(2) . . ?
C16 C17 C18 117.1(3) . . ?
C16 C17 C22 123.3(3) . . ?
C18 C17 C22 119.5(3) . . ?
C19 C18 C17 121.3(3) . . ?
C20 C19 C18 120.3(3) . . ?
C19 C20 C21 121.7(3) . . ?
C16 C21 C20 116.6(3) . . ?
C16 C21 C25 123.9(3) . . ?
C20 C21 C25 119.4(3) . . ?
C24 C22 C17 110.0(3) . . ?
C24 C22 C23 111.7(4) . . ?
C17 C22 C23 111.5(3) . . ?
C21 C25 C27 110.3(3) . . ?
C21 C25 C26 112.6(3) . . ?
C27 C25 C26 110.0(3) . . ?
N3 C28 N6 109.0(3) . . ?
C30 C29 C34 122.6(5) . . ?
C30 C29 N6 120.6(5) . . ?
C34 C29 N6 116.8(5) . . ?
C29 C30 C31 120.0(7) . . ?
C32 C31 C30 118.4(8) . . ?
C31 C32 C33 121.2(7) . . ?
C32 C33 C34 119.9(8) . . ?
C33 C34 C29 117.6(8) . . ?
C35 Pd2 N9 174.23(11) . . ?
C35 Pd2 Cl3 90.48(8) . . ?
N9 Pd2 Cl3 91.88(8) . . ?
C35 Pd2 Cl4 89.54(8) . . ?
N9 Pd2 Cl4 88.44(8) . . ?
Cl3 Pd2 Cl4 176.40(4) . . ?
C35 N7 C36 110.8(2) . . ?
C35 N7 C38 126.1(2) . . ?
C36 N7 C38 122.9(2) . . ?
C35 N8 C37 110.3(2) . . ?
C35 N8 C50 127.6(2) . . ?
C37 N8 C50 121.7(2) . . ?
C62 N9 N10 107.1(3) . . ?
C62 N9 Pd2 126.2(2) . . ?
N10 N9 Pd2 126.0(2) . . ?
N11 N10 N9 109.0(3) . . ?
N10 N11 N12 107.4(3) . . ?
C62 N12 N11 108.0(3) . . ?
C62 N12 C63 130.1(3) . . ?
N11 N12 C63 121.8(3) . . ?
N8 C35 N7 104.6(2) . . ?
N8 C35 Pd2 130.21(19) . . ?
N7 C35 Pd2 125.21(18) . . ?
C37 C36 N7 107.1(2) . . ?
C36 C37 N8 107.3(2) . . ?
C43 C38 C39 124.0(3) . . ?
C43 C38 N7 118.5(3) . . ?
C39 C38 N7 117.3(3) . . ?
C40 C39 C38 116.3(3) . . ?
C40 C39 C44 120.3(3) . . ?
C38 C39 C44 123.1(3) . . ?
C41 C40 C39 121.4(4) . . ?
C40 C41 C42 121.1(3) . . ?
C41 C42 C43 120.8(4) . . ?
C38 C43 C42 116.3(3) . . ?
C38 C43 C47 123.6(3) . . ?
C42 C43 C47 120.0(3) . . ?
C39 C44 C46 109.9(3) . . ?
C39 C44 C45 113.4(3) . . ?
C46 C44 C45 110.9(3) . . ?
C43 C47 C49 113.4(3) . . ?
C43 C47 C48 109.7(3) . . ?
C49 C47 C48 110.2(3) . . ?
C55 C50 C51 124.0(3) . . ?
C55 C50 N8 118.6(3) . . ?
C51 C50 N8 117.3(3) . . ?
C50 C51 C52 116.3(3) . . ?
C50 C51 C56 123.4(3) . . ?
C52 C51 C56 120.4(3) . . ?
C53 C52 C51 120.5(4) . . ?
C54 C53 C52 121.1(4) . . ?
C53 C54 C55 122.3(4) . . ?
C54 C55 C50 115.9(4) . . ?
C54 C55 C59 120.1(4) . . ?
C50 C55 C59 124.0(3) . . ?
C51 C56 C57 113.3(3) . . ?
C51 C56 C58 111.2(3) . . ?
C57 C56 C58 109.6(3) . . ?
C55 C59 C61 111.0(4) . . ?
C55 C59 C60 109.5(4) . . ?
C61 C59 C60 111.9(5) . . ?
N9 C62 N12 108.6(3) . . ?
C64 C63 C68 122.4(4) . . ?
C64 C63 N12 119.2(3) . . ?
C68 C63 N12 118.3(4) . . ?
C63 C64 C65 118.6(4) . . ?
C66 C65 C64 119.1(5) . . ?
C67 C66 C65 121.1(5) . . ?
C66 C67 C68 120.7(5) . . ?
C63 C68 C67 118.1(5) . . ?
Cl5 C69 Cl6 96.9(11) . . ?
Cl5 Cl5 C69 152(2) 2_757 . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1495120'
_audit_update_record             
;
2016-07-21 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H44 Cl2 N6 Pd, C H2 Cl2'
_chemical_formula_sum            'C35 H46 Cl4 N6 Pd'
_chemical_formula_weight         798.98

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   12.022(9)
_cell_length_b                   20.900(16)
_cell_length_c                   16.374(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.443(11)
_cell_angle_gamma                90.00
_cell_volume                     4001(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6284
_cell_measurement_theta_min      2.3311
_cell_measurement_theta_max      27.3473

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8443
_exptl_absorpt_correction_T_max  0.9008
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16825
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.2031
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6887
_reflns_number_gt                4078
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1200P)²+0.0000P] 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         6887
_refine_ls_number_parameters     423
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.2582
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.2103
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.27455(3) 0.132183(19) 0.18424(3) 0.0353(2) Uani 1 1 d . . .
N1 N 0.3502(4) 0.2288(2) 0.3212(3) 0.0375(11) Uani 1 1 d . . .
N2 N 0.1773(4) 0.1926(2) 0.3147(3) 0.0398(12) Uani 1 1 d . . .
N3 N 0.2819(4) 0.0733(2) 0.0803(3) 0.0423(12) Uani 1 1 d . . .
N4 N 0.2688(6) 0.0915(3) -0.0025(4) 0.0674(18) Uani 1 1 d . . .
N5 N 0.2896(6) 0.0433(3) -0.0469(4) 0.0655(17) Uani 1 1 d . . .
N6 N 0.3159(4) -0.0077(2) 0.0071(3) 0.0442(13) Uani 1 1 d . . .
Cl1 Cl 0.28366(13) 0.22324(7) 0.10553(10) 0.0475(4) Uani 1 1 d . . .
Cl2 Cl 0.26896(15) 0.04029(7) 0.26362(12) 0.0570(5) Uani 1 1 d . . .
C1 C 0.2677(4) 0.1868(3) 0.2812(4) 0.0338(13) Uani 1 1 d . . .
C2 C 0.3191(5) 0.2594(3) 0.3922(5) 0.0538(18) Uani 1 1 d . . .
H2A H 0.3354 0.3049 0.3935 0.065 Uiso 1 1 calc R . .
H2B H 0.3594 0.2403 0.4448 0.065 Uiso 1 1 calc R . .
C3 C 0.1907(5) 0.2470(3) 0.3760(5) 0.0494(16) Uani 1 1 d . . .
H3A H 0.1682 0.2348 0.4270 0.059 Uiso 1 1 calc R . .
H3B H 0.1468 0.2841 0.3516 0.059 Uiso 1 1 calc R . .
C4 C 0.4666(4) 0.2348(3) 0.3079(4) 0.0383(14) Uani 1 1 d . . .
C5 C 0.5493(5) 0.1864(3) 0.3401(4) 0.0416(14) Uani 1 1 d . . .
C6 C 0.6626(5) 0.1972(3) 0.3349(5) 0.0543(18) Uani 1 1 d . . .
H6 H 0.7175 0.1661 0.3546 0.065 Uiso 1 1 calc R . .
C7 C 0.6945(6) 0.2528(4) 0.3016(5) 0.064(2) Uani 1 1 d . . .
H7 H 0.7704 0.2594 0.2996 0.077 Uiso 1 1 calc R . .
C8 C 0.6119(5) 0.2994(3) 0.2707(5) 0.0538(17) Uani 1 1 d . . .
H8 H 0.6339 0.3369 0.2481 0.065 Uiso 1 1 calc R . .
C9 C 0.4984(5) 0.2912(3) 0.2729(4) 0.0418(15) Uani 1 1 d . . .
C10 C 0.5213(6) 0.1253(3) 0.3836(6) 0.059(2) Uani 1 1 d . . .
H10 H 0.4379 0.1217 0.3725 0.070 Uiso 1 1 calc R . .
C11 C 0.5680(11) 0.1303(5) 0.4808(7) 0.104(4) Uani 1 1 d . . .
H11A H 0.6496 0.1351 0.4934 0.157 Uiso 1 1 calc R . .
H11B H 0.5486 0.0922 0.5071 0.157 Uiso 1 1 calc R . .
H11C H 0.5345 0.1667 0.5016 0.157 Uiso 1 1 calc R . .
C12 C 0.5662(7) 0.0647(4) 0.3499(6) 0.082(3) Uani 1 1 d . . .
H12A H 0.6478 0.0673 0.3589 0.123 Uiso 1 1 calc R . .
H12B H 0.5326 0.0608 0.2909 0.123 Uiso 1 1 calc R . .
H12C H 0.5462 0.0281 0.3789 0.123 Uiso 1 1 calc R . .
C13 C 0.4111(5) 0.3459(3) 0.2397(5) 0.0538(18) Uani 1 1 d . . .
H13 H 0.3337 0.3293 0.2355 0.065 Uiso 1 1 calc R . .
C14 C 0.4283(6) 0.4058(4) 0.2985(6) 0.075(2) Uani 1 1 d . . .
H14A H 0.5015 0.4247 0.2998 0.113 Uiso 1 1 calc R . .
H14B H 0.4251 0.3929 0.3542 0.113 Uiso 1 1 calc R . .
H14C H 0.3691 0.4364 0.2776 0.113 Uiso 1 1 calc R . .
C15 C 0.4190(8) 0.3694(4) 0.1540(6) 0.084(3) Uani 1 1 d . . .
H15A H 0.4939 0.3866 0.1572 0.127 Uiso 1 1 calc R . .
H15B H 0.3627 0.4020 0.1354 0.127 Uiso 1 1 calc R . .
H15C H 0.4055 0.3343 0.1150 0.127 Uiso 1 1 calc R . .
C16 C 0.0713(4) 0.1550(3) 0.2948(4) 0.0389(14) Uani 1 1 d . . .
C17 C 0.0533(5) 0.1096(3) 0.3547(4) 0.0440(15) Uani 1 1 d . . .
C18 C -0.0520(6) 0.0762(4) 0.3355(6) 0.066(2) Uani 1 1 d . . .
H18 H -0.0669 0.0465 0.3738 0.079 Uiso 1 1 calc R . .
C19 C -0.1316(5) 0.0860(3) 0.2635(6) 0.064(2) Uani 1 1 d . . .
H19 H -0.1987 0.0621 0.2524 0.077 Uiso 1 1 calc R . .
C20 C -0.1139(5) 0.1315(3) 0.2057(5) 0.060(2) Uani 1 1 d . . .
H20 H -0.1703 0.1382 0.1570 0.072 Uiso 1 1 calc R . .
C21 C -0.0113(5) 0.1679(3) 0.2197(4) 0.0470(16) Uani 1 1 d . . .
C22 C 0.1393(6) 0.0967(4) 0.4389(5) 0.064(2) Uani 1 1 d . . .
H22 H 0.2103 0.1195 0.4380 0.077 Uiso 1 1 calc R . .
C23 C 0.1685(7) 0.0242(4) 0.4522(6) 0.078(2) Uani 1 1 d . . .
H23A H 0.0990 0.0000 0.4446 0.117 Uiso 1 1 calc R . .
H23B H 0.2140 0.0176 0.5080 0.117 Uiso 1 1 calc R . .
H23C H 0.2104 0.0104 0.4121 0.117 Uiso 1 1 calc R . .
C24 C 0.0912(8) 0.1249(4) 0.5117(5) 0.079(3) Uani 1 1 d . . .
H24A H 0.0763 0.1698 0.5022 0.119 Uiso 1 1 calc R . .
H24B H 0.1461 0.1191 0.5640 0.119 Uiso 1 1 calc R . .
H24C H 0.0214 0.1033 0.5139 0.119 Uiso 1 1 calc R . .
C25 C 0.0006(5) 0.2179(3) 0.1557(4) 0.0527(17) Uani 1 1 d . . .
H25 H 0.0777 0.2360 0.1725 0.063 Uiso 1 1 calc R . .
C26 C -0.0147(6) 0.1896(5) 0.0666(5) 0.073(2) Uani 1 1 d . . .
H26A H 0.0353 0.1535 0.0685 0.109 Uiso 1 1 calc R . .
H26B H 0.0038 0.2216 0.0298 0.109 Uiso 1 1 calc R . .
H26C H -0.0925 0.1762 0.0462 0.109 Uiso 1 1 calc R . .
C27 C -0.0871(7) 0.2731(4) 0.1547(6) 0.081(3) Uani 1 1 d . . .
H27A H -0.1629 0.2579 0.1305 0.121 Uiso 1 1 calc R . .
H27B H -0.0695 0.3081 0.1219 0.121 Uiso 1 1 calc R . .
H27C H -0.0829 0.2873 0.2111 0.121 Uiso 1 1 calc R . .
C28 C 0.3086(5) 0.0111(3) 0.0815(4) 0.0475(16) Uani 1 1 d . . .
H28 H 0.3201 -0.0150 0.1287 0.057 Uiso 1 1 calc R . .
C29 C 0.3494(5) -0.0694(3) -0.0202(4) 0.0424(15) Uani 1 1 d . . .
C30 C 0.4065(5) -0.0712(3) -0.0873(4) 0.0461(15) Uani 1 1 d . . .
H30 H 0.4211 -0.0339 -0.1140 0.055 Uiso 1 1 calc R . .
C31 C 0.4392(6) -0.1305(4) -0.1110(5) 0.059(2) Uani 1 1 d . . .
H31 H 0.4753 -0.1332 -0.1553 0.070 Uiso 1 1 calc R . .
C32 C 0.4193(6) -0.1862(3) -0.0698(5) 0.063(2) Uani 1 1 d . . .
H32 H 0.4428 -0.2254 -0.0868 0.075 Uiso 1 1 calc R . .
C33 C 0.3666(6) -0.1841(3) -0.0060(5) 0.0523(18) Uani 1 1 d . . .
H33 H 0.3555 -0.2215 0.0219 0.063 Uiso 1 1 calc R . .
C34 C 0.3279(6) -0.1243(3) 0.0188(4) 0.0488(16) Uani 1 1 d . . .
H34 H 0.2882 -0.1227 0.0612 0.059 Uiso 1 1 calc R . .
C35 C 0.9980(11) 0.0493(7) 0.8061(10) 0.161(6) Uani 1 1 d DU . .
H35A H 0.9428 0.0227 0.7683 0.193 Uiso 1 1 calc R . .
H35B H 1.0441 0.0218 0.8486 0.193 Uiso 1 1 calc R . .
Cl3 Cl 0.9263(4) 0.1058(2) 0.8539(3) 0.1667(16) Uani 1 1 d DU . .
Cl4 Cl 1.0901(4) 0.0896(2) 0.7472(4) 0.1879(19) Uani 1 1 d DU . .


_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 C1 1.972(6) . ?
Pd1 N3 2.117(5) . ?
Pd1 Cl1 2.315(2) . ?
Pd1 Cl2 2.329(2) . ?
N1 C1 1.371(6) . ?
N1 C2 1.451(8) . ?
N1 C4 1.471(7) . ?
N2 C1 1.333(7) . ?
N2 C16 1.467(7) . ?
N2 C3 1.501(8) . ?
N3 C28 1.339(8) . ?
N3 N4 1.382(8) . ?
N4 N5 1.299(8) . ?
N5 N6 1.374(7) . ?
N6 C28 1.303(8) . ?
N6 C29 1.452(7) . ?
C2 C3 1.527(8) . ?
C4 C9 1.403(8) . ?
C4 C5 1.432(8) . ?
C5 C6 1.402(8) . ?
C5 C10 1.537(9) . ?
C6 C7 1.376(10) . ?
C7 C8 1.399(10) . ?
C8 C9 1.384(8) . ?
C9 C13 1.562(8) . ?
C10 C12 1.528(10) . ?
C10 C11 1.564(12) . ?
C13 C15 1.509(11) . ?
C13 C14 1.563(10) . ?
C16 C21 1.416(8) . ?
C16 C17 1.416(9) . ?
C17 C18 1.416(8) . ?
C17 C22 1.543(9) . ?
C18 C19 1.350(11) . ?
C19 C20 1.393(11) . ?
C20 C21 1.422(8) . ?
C21 C25 1.509(10) . ?
C22 C24 1.557(12) . ?
C22 C23 1.559(10) . ?
C25 C26 1.545(10) . ?
C25 C27 1.560(10) . ?
C29 C34 1.367(9) . ?
C29 C30 1.424(9) . ?
C30 C31 1.383(9) . ?
C31 C32 1.394(11) . ?
C32 C33 1.342(11) . ?
C33 C34 1.425(9) . ?
C35 Cl3 1.751(12) . ?
C35 Cl4 1.833(12) . ?

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
C1 Pd1 N3 179.9(2) . . ?
C1 Pd1 Cl1 89.32(18) . . ?
N3 Pd1 Cl1 90.80(16) . . ?
C1 Pd1 Cl2 90.94(18) . . ?
N3 Pd1 Cl2 88.94(16) . . ?
Cl1 Pd1 Cl2 178.95(6) . . ?
C1 N1 C2 111.9(5) . . ?
C1 N1 C4 126.3(5) . . ?
C2 N1 C4 120.8(4) . . ?
C1 N2 C16 127.6(5) . . ?
C1 N2 C3 111.9(4) . . ?
C16 N2 C3 120.4(5) . . ?
C28 N3 N4 104.6(5) . . ?
C28 N3 Pd1 127.4(5) . . ?
N4 N3 Pd1 127.8(4) . . ?
N5 N4 N3 110.1(5) . . ?
N4 N5 N6 106.7(6) . . ?
C28 N6 N5 108.2(5) . . ?
C28 N6 C29 129.7(5) . . ?
N5 N6 C29 122.1(5) . . ?
N2 C1 N1 108.3(5) . . ?
N2 C1 Pd1 125.1(3) . . ?
N1 C1 Pd1 126.4(4) . . ?
N1 C2 C3 103.0(5) . . ?
N2 C3 C2 101.1(5) . . ?
C9 C4 C5 120.8(5) . . ?
C9 C4 N1 119.5(5) . . ?
C5 C4 N1 119.2(5) . . ?
C6 C5 C4 117.7(6) . . ?
C6 C5 C10 118.9(5) . . ?
C4 C5 C10 123.3(5) . . ?
C7 C6 C5 121.7(6) . . ?
C6 C7 C8 119.4(6) . . ?
C9 C8 C7 121.8(6) . . ?
C8 C9 C4 118.6(5) . . ?
C8 C9 C13 119.2(5) . . ?
C4 C9 C13 122.1(5) . . ?
C12 C10 C5 112.8(7) . . ?
C12 C10 C11 110.4(7) . . ?
C5 C10 C11 110.5(6) . . ?
C15 C13 C14 106.5(6) . . ?
C15 C13 C9 112.2(7) . . ?
C14 C13 C9 112.9(5) . . ?
C21 C16 C17 122.7(5) . . ?
C21 C16 N2 119.2(5) . . ?
C17 C16 N2 118.0(5) . . ?
C16 C17 C18 116.7(6) . . ?
C16 C17 C22 123.8(5) . . ?
C18 C17 C22 119.4(6) . . ?
C19 C18 C17 122.4(7) . . ?
C18 C19 C20 120.4(6) . . ?
C19 C20 C21 121.4(6) . . ?
C16 C21 C20 116.4(6) . . ?
C16 C21 C25 125.1(5) . . ?
C20 C21 C25 118.5(6) . . ?
C17 C22 C24 109.1(6) . . ?
C17 C22 C23 112.1(6) . . ?
C24 C22 C23 111.9(7) . . ?
C21 C25 C26 112.4(6) . . ?
C21 C25 C27 110.3(6) . . ?
C26 C25 C27 109.9(6) . . ?
N6 C28 N3 110.4(6) . . ?
C34 C29 C30 121.1(6) . . ?
C34 C29 N6 120.4(6) . . ?
C30 C29 N6 118.5(6) . . ?
C31 C30 C29 117.3(6) . . ?
C30 C31 C32 121.4(8) . . ?
C33 C32 C31 121.0(7) . . ?
C32 C33 C34 119.6(7) . . ?
C29 C34 C33 119.6(7) . . ?
Cl3 C35 Cl4 110.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         3.099
_refine_diff_density_min         -3.763
_refine_diff_density_rms         0.240
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1495121'
_audit_update_record             
;
2016-07-21 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H77 Cl3 N8 Pd2'
_chemical_formula_sum            'C61 H77 Cl3 N8 Pd2'
_chemical_formula_weight         1241.46

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.632(16)
_cell_length_b                   15.50(2)
_cell_length_c                   19.61(3)
_cell_angle_alpha                79.27(2)
_cell_angle_beta                 85.87(2)
_cell_angle_gamma                81.40(2)
_cell_volume                     3725(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3939
_cell_measurement_theta_min      2.1162
_cell_measurement_theta_max      23.6311

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8643
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
? 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.000 0.069 0.438 7 0 ' '
2 0.000 0.501 -0.001 763 265 ' '
3 0.001 0.935 0.555 5 0 ' '
4 0.413 0.090 0.788 13 1 ' '
5 0.587 0.910 0.212 13 1 ' '
_platon_squeeze_details          
;
During the refinement, there are very large solvent accessible voids 
in the structure. However, no suitable model for any solvent could be 
found in difference Fourier syntheses. Attempts made to model the solvent 
molecule were not successful.The SQUEEZE option in PLATON (Spek, 2003) 
indicated there was a solvent cavity of volume 806.9 Å³ containing 
approximately 268 electrons, ca. 4 CHCl3 molecules based on the solvents 
and each host molecule was distributed 2 CHCl3 molecules. In the final 
cycles of refinement, this contribution to the electron density was 
removed from the observed data. The density, the F(000) value, the molecular 
weight and the formula are given without taking into account the results 
obtained with the SQUEEZE option PLATON (Spek, 2003). 
References:
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13
;
_diffrn_ambient_temperature      296(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  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17714
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.1945
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12702
_reflns_number_gt                5814
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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., SQUEEZE
;

_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)+(0.0000P)²+0.0000P] 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         12702
_refine_ls_number_parameters     672
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.023
_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 0.67573(5) 1.08368(4) 0.23893(3) 0.0430(2) Uani 1 1 d . A 1
Pd2 Pd 0.71487(4) 0.85330(3) 0.34120(3) 0.04024(19) Uani 1 1 d . A 1
N1 N 0.4451(5) 1.1656(4) 0.2580(3) 0.0525(18) Uani 1 1 d . A 1
N2 N 0.5568(5) 1.2629(4) 0.2576(3) 0.0525(18) Uani 1 1 d . A 1
N3 N 0.7610(5) 0.6856(4) 0.2819(3) 0.0451(16) Uani 1 1 d . A 1
N4 N 0.8573(4) 0.6781(4) 0.3712(3) 0.0436(16) Uani 1 1 d . A 1
N5 N 0.8880(4) 0.9948(4) 0.1793(3) 0.0505(18) Uani 1 1 d U A 1
N6 N 0.8059(5) 0.9845(4) 0.2239(3) 0.0488(17) Uani 1 1 d . A 1
N7 N 0.8118(4) 0.9031(4) 0.2575(3) 0.0350(15) Uani 1 1 d . A 1
N8 N 0.8997(5) 0.8550(4) 0.2326(3) 0.0514(18) Uani 1 1 d . A 1
Cl1 Cl 0.71341(18) 1.16439(13) 0.13127(11) 0.0730(7) Uani 1 1 d . A 1
Cl2 Cl 0.63701(16) 1.00246(11) 0.34875(9) 0.0508(5) Uani 1 1 d . A 1
Cl3 Cl 0.61921(16) 0.80031(12) 0.43975(10) 0.0615(6) Uani 1 1 d . A 1
C1 C 0.5503(6) 1.1742(4) 0.2533(3) 0.042(2) Uani 1 1 d . A 1
C2 C 0.3863(7) 1.2487(6) 0.2658(5) 0.078(3) Uani 1 1 d . A 1
H2 H 0.3119 1.2603 0.2695 0.093 Uiso 1 1 calc R A 1
C3 C 0.4510(7) 1.3069(6) 0.2670(5) 0.079(3) Uani 1 1 d . A 1
H3 H 0.4317 1.3655 0.2729 0.094 Uiso 1 1 calc R A 1
C4 C 0.4033(6) 1.0865(5) 0.2525(5) 0.048(2) Uani 1 1 d . A 1
C5 C 0.4023(7) 1.0640(7) 0.1891(6) 0.074(3) Uani 1 1 d U A 1
C6 C 0.3552(10) 0.9896(10) 0.1827(7) 0.126(5) Uani 1 1 d . A 1
H6 H 0.3523 0.9739 0.1395 0.151 Uiso 1 1 calc R A 1
C7 C 0.3131(11) 0.9397(9) 0.2421(9) 0.144(6) Uani 1 1 d U A 1
H7 H 0.2838 0.8893 0.2382 0.173 Uiso 1 1 calc R A 1
C8 C 0.3136(9) 0.9632(7) 0.3070(6) 0.110(4) Uani 1 1 d U A 1
H8 H 0.2845 0.9289 0.3459 0.132 Uiso 1 1 calc R A 1
C9 C 0.3590(7) 1.0403(6) 0.3141(5) 0.065(3) Uani 1 1 d . A 1
C10 C 0.4416(9) 1.1192(8) 0.1223(6) 0.113(4) Uani 1 1 d U A 1
H10 H 0.4967 1.1499 0.1363 0.136 Uiso 1 1 calc R A 1
C11 C 0.3485(11) 1.1976(10) 0.0904(6) 0.184(7) Uani 1 1 d . A 1
H11A H 0.2957 1.1723 0.0706 0.276 Uiso 1 1 calc R A 1
H11B H 0.3797 1.2391 0.0550 0.276 Uiso 1 1 calc R A 1
H11C H 0.3152 1.2275 0.1267 0.276 Uiso 1 1 calc R A 1
C12 C 0.4979(11) 1.0692(10) 0.0639(6) 0.183(7) Uani 1 1 d . A 1
H12A H 0.5463 1.0189 0.0844 0.275 Uiso 1 1 calc R A 1
H12B H 0.5370 1.1086 0.0315 0.275 Uiso 1 1 calc R A 1
H12C H 0.4447 1.0496 0.0400 0.275 Uiso 1 1 calc R A 1
C13 C 0.3568(7) 1.0684(6) 0.3845(5) 0.074(3) Uani 1 1 d . A 1
H13 H 0.4089 1.1099 0.3824 0.089 Uiso 1 1 calc R A 1
C14 C 0.2423(7) 1.1168(7) 0.4026(5) 0.116(4) Uani 1 1 d . A 1
H14A H 0.2202 1.1631 0.3645 0.174 Uiso 1 1 calc R A 1
H14B H 0.2450 1.1420 0.4435 0.174 Uiso 1 1 calc R A 1
H14C H 0.1920 1.0749 0.4108 0.174 Uiso 1 1 calc R A 1
C15 C 0.3838(8) 0.9887(6) 0.4468(5) 0.112(4) Uani 1 1 d . A 1
H15A H 0.3284 0.9513 0.4530 0.168 Uiso 1 1 calc R A 1
H15B H 0.3881 1.0116 0.4886 0.168 Uiso 1 1 calc R A 1
H15C H 0.4512 0.9548 0.4366 0.168 Uiso 1 1 calc R A 1
C16 C 0.6495(4) 1.3056(4) 0.2548(4) 0.055(2) Uani 1 1 d G A 1
C17 C 0.6773(6) 1.3642(4) 0.1959(3) 0.084(3) Uani 1 1 d G A 1
C18 C 0.7682(7) 1.4053(4) 0.1945(4) 0.115(4) Uani 1 1 d GU A 1
H18 H 0.7868 1.4446 0.1551 0.138 Uiso 1 1 calc R A 1
C19 C 0.8313(5) 1.3877(4) 0.2520(5) 0.119(4) Uani 1 1 d GU A 1
H19 H 0.8921 1.4152 0.2511 0.143 Uiso 1 1 calc R A 1
C20 C 0.8034(5) 1.3290(5) 0.3110(4) 0.096(3) Uani 1 1 d G A 1
H20 H 0.8456 1.3173 0.3495 0.115 Uiso 1 1 calc R A 1
C21 C 0.7125(5) 1.2880(4) 0.3124(3) 0.063(2) Uani 1 1 d G A 1
C22 C 0.6014(12) 1.3929(7) 0.1319(6) 0.140(5) Uani 1 1 d U A 1
H22 H 0.5530 1.3483 0.1348 0.168 Uiso 1 1 calc R A 1
C23 C 0.6686(15) 1.3972(9) 0.0587(6) 0.216(9) Uani 1 1 d U A 1
H23A H 0.6242 1.3873 0.0240 0.325 Uiso 1 1 calc R A 1
H23B H 0.7302 1.3523 0.0633 0.325 Uiso 1 1 calc R A 1
H23C H 0.6915 1.4545 0.0451 0.325 Uiso 1 1 calc R A 1
C24 C 0.5313(12) 1.4851(7) 0.1329(6) 0.181(7) Uani 1 1 d . A 1
H24A H 0.4872 1.4999 0.0934 0.271 Uiso 1 1 calc R A 1
H24B H 0.5772 1.5297 0.1311 0.271 Uiso 1 1 calc R A 1
H24C H 0.4866 1.4822 0.1747 0.271 Uiso 1 1 calc R A 1
C25 C 0.6841(7) 1.2233(5) 0.3804(5) 0.069(3) Uani 1 1 d . A 1
H25 H 0.6288 1.1899 0.3705 0.082 Uiso 1 1 calc R A 1
C26 C 0.7840(9) 1.1569(7) 0.4048(5) 0.137(5) Uani 1 1 d . A 1
H26A H 0.8265 1.1418 0.3650 0.205 Uiso 1 1 calc R A 1
H26B H 0.7616 1.1042 0.4324 0.205 Uiso 1 1 calc R A 1
H26C H 0.8258 1.1834 0.4320 0.205 Uiso 1 1 calc R A 1
C27 C 0.6417(12) 1.2726(8) 0.4383(6) 0.164(6) Uani 1 1 d . A 1
H27A H 0.6251 1.2310 0.4790 0.247 Uiso 1 1 calc R A 1
H27B H 0.5780 1.3123 0.4243 0.247 Uiso 1 1 calc R A 1
H27C H 0.6949 1.3060 0.4485 0.247 Uiso 1 1 calc R A 1
C28 C 0.7758(6) 0.7301(4) 0.3325(4) 0.043(2) Uani 1 1 d . A 1
C29 C 0.8323(7) 0.6062(5) 0.2875(5) 0.071(3) Uani 1 1 d . A 1
H29 H 0.8373 0.5645 0.2585 0.085 Uiso 1 1 calc R A 1
C30 C 0.8921(7) 0.6011(5) 0.3423(5) 0.064(3) Uani 1 1 d . A 1
H30 H 0.9461 0.5557 0.3583 0.077 Uiso 1 1 calc R A 1
C31 C 0.6737(7) 0.7066(5) 0.2349(5) 0.050(2) Uani 1 1 d . A 1
C32 C 0.6912(8) 0.7390(6) 0.1657(5) 0.070(3) Uani 1 1 d . A 1
C33 C 0.6015(10) 0.7576(8) 0.1220(5) 0.113(4) Uani 1 1 d . A 1
H33 H 0.6096 0.7781 0.0745 0.136 Uiso 1 1 calc R A 1
C34 C 0.5005(10) 0.7436(9) 0.1539(8) 0.128(5) Uani 1 1 d . A 1
H34 H 0.4408 0.7594 0.1268 0.154 Uiso 1 1 calc R A 1
C35 C 0.4856(8) 0.7089(7) 0.2209(6) 0.095(4) Uani 1 1 d . A 1
H35 H 0.4176 0.6974 0.2382 0.114 Uiso 1 1 calc R A 1
C36 C 0.5702(7) 0.6898(5) 0.2650(5) 0.058(2) Uani 1 1 d . A 1
C37 C 0.8010(9) 0.7496(7) 0.1314(5) 0.088(3) Uani 1 1 d . A 1
H37 H 0.8502 0.7462 0.1686 0.105 Uiso 1 1 calc R A 1
C38 C 0.8059(9) 0.8427(7) 0.0805(5) 0.113(4) Uani 1 1 d . A 1
H38A H 0.7611 0.8469 0.0422 0.170 Uiso 1 1 calc R A 1
H38B H 0.8784 0.8468 0.0635 0.170 Uiso 1 1 calc R A 1
H38C H 0.7810 0.8901 0.1055 0.170 Uiso 1 1 calc R A 1
C39 C 0.8444(9) 0.6695(8) 0.0903(6) 0.139(5) Uani 1 1 d . A 1
H39A H 0.8437 0.6139 0.1214 0.208 Uiso 1 1 calc R A 1
H39B H 0.9164 0.6750 0.0724 0.208 Uiso 1 1 calc R A 1
H39C H 0.7992 0.6719 0.0525 0.208 Uiso 1 1 calc R A 1
C40 C 0.5513(6) 0.6436(6) 0.3383(5) 0.065(2) Uani 1 1 d . A 1
H40 H 0.6069 0.6567 0.3657 0.079 Uiso 1 1 calc R A 1
C41 C 0.4406(7) 0.6744(7) 0.3745(5) 0.114(4) Uani 1 1 d . A 1
H41A H 0.4289 0.7379 0.3688 0.171 Uiso 1 1 calc R A 1
H41B H 0.4410 0.6494 0.4232 0.171 Uiso 1 1 calc R A 1
H41C H 0.3841 0.6546 0.3538 0.171 Uiso 1 1 calc R A 1
C42 C 0.5670(8) 0.5416(5) 0.3432(5) 0.096(3) Uani 1 1 d . A 1
H42A H 0.5089 0.5249 0.3219 0.144 Uiso 1 1 calc R A 1
H42B H 0.5683 0.5134 0.3912 0.144 Uiso 1 1 calc R A 1
H42C H 0.6335 0.5231 0.3197 0.144 Uiso 1 1 calc R A 1
C43 C 0.8848(6) 0.6852(5) 0.4408(4) 0.045(2) Uani 1 1 d . A 1
C44 C 0.9600(7) 0.7437(5) 0.4470(5) 0.061(2) Uani 1 1 d . A 1
C45 C 0.9849(8) 0.7465(7) 0.5165(7) 0.090(4) Uani 1 1 d . A 1
H45 H 1.0317 0.7846 0.5236 0.108 Uiso 1 1 calc R A 1
C46 C 0.9406(10) 0.6931(8) 0.5745(6) 0.101(4) Uani 1 1 d . A 1
H46 H 0.9574 0.6963 0.6192 0.121 Uiso 1 1 calc R A 1
C47 C 0.8733(8) 0.6371(7) 0.5640(6) 0.081(3) Uani 1 1 d . A 1
H47 H 0.8465 0.6005 0.6024 0.098 Uiso 1 1 calc R A 1
C48 C 0.8426(6) 0.6319(6) 0.4990(5) 0.059(2) Uani 1 1 d . A 1
C49 C 1.0118(7) 0.7993(6) 0.3836(5) 0.083(3) Uani 1 1 d . A 1
H49 H 0.9761 0.7927 0.3425 0.100 Uiso 1 1 calc R A 1
C50 C 0.9926(10) 0.8980(6) 0.3887(6) 0.147(6) Uani 1 1 d . A 1
H50A H 0.9170 0.9180 0.3911 0.221 Uiso 1 1 calc R A 1
H50B H 1.0250 0.9314 0.3485 0.221 Uiso 1 1 calc R A 1
H50C H 1.0239 0.9064 0.4298 0.221 Uiso 1 1 calc R A 1
C51 C 1.1324(8) 0.7641(8) 0.3734(5) 0.136(5) Uani 1 1 d . A 1
H51A H 1.1729 0.7850 0.4050 0.204 Uiso 1 1 calc R A 1
H51B H 1.1565 0.7851 0.3265 0.204 Uiso 1 1 calc R A 1
H51C H 1.1423 0.7004 0.3823 0.204 Uiso 1 1 calc R A 1
C52 C 0.7662(7) 0.5672(6) 0.4924(5) 0.080(3) Uani 1 1 d . A 1
H52 H 0.7426 0.5796 0.4446 0.096 Uiso 1 1 calc R A 1
C53 C 0.6638(6) 0.5778(6) 0.5432(5) 0.096(3) Uani 1 1 d . A 1
H53A H 0.6839 0.5565 0.5903 0.143 Uiso 1 1 calc R A 1
H53B H 0.6115 0.5441 0.5322 0.143 Uiso 1 1 calc R A 1
H53C H 0.6338 0.6392 0.5380 0.143 Uiso 1 1 calc R A 1
C54 C 0.8231(8) 0.4689(5) 0.5080(5) 0.122(4) Uani 1 1 d . A 1
H54A H 0.8813 0.4606 0.4745 0.183 Uiso 1 1 calc R A 1
H54B H 0.7726 0.4292 0.5054 0.183 Uiso 1 1 calc R A 1
H54C H 0.8504 0.4566 0.5538 0.183 Uiso 1 1 calc R A 1
C55 C 0.9460(6) 0.9158(5) 0.1844(4) 0.043(2) Uani 1 1 d . A 1
C56 C 1.0457(6) 0.8910(6) 0.1424(5) 0.058(2) Uani 1 1 d . A 1
C57 C 1.0754(7) 0.9465(7) 0.0832(5) 0.083(3) Uani 1 1 d . A 1
H57 H 1.0350 1.0019 0.0712 0.099 Uiso 1 1 calc R A 1
C58 C 1.1628(8) 0.9229(8) 0.0412(5) 0.098(4) Uani 1 1 d . A 1
H58 H 1.1825 0.9631 0.0026 0.118 Uiso 1 1 calc R A 1
C59 C 1.2210(8) 0.8399(10) 0.0565(6) 0.111(4) Uani 1 1 d . A 1
H59 H 1.2782 0.8230 0.0270 0.133 Uiso 1 1 calc R A 1
C60 C 1.1954(9) 0.7818(8) 0.1148(6) 0.115(4) Uani 1 1 d . A 1
H60 H 1.2376 0.7269 0.1251 0.138 Uiso 1 1 calc R A 1
C61 C 1.1041(7) 0.8034(7) 0.1612(5) 0.092(3) Uani 1 1 d . A 1
H61 H 1.0848 0.7636 0.2001 0.110 Uiso 1 1 calc R A 1


_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 C1 1.994(7) . ?
Pd1 N6 2.120(6) . ?
Pd1 Cl1 2.302(3) . ?
Pd1 Cl2 2.342(3) . ?
Pd2 C28 1.982(7) . ?
Pd2 N7 2.076(6) . ?
Pd2 Cl3 2.289(3) . ?
Pd2 Cl2 2.400(3) . ?
N1 C1 1.350(9) . ?
N1 C2 1.415(9) . ?
N1 C4 1.431(9) . ?
N2 C1 1.407(8) . ?
N2 C3 1.422(9) . ?
N2 C16 1.421(8) . ?
N3 C28 1.348(8) . ?
N3 C29 1.405(8) . ?
N3 C31 1.448(9) . ?
N4 C28 1.386(7) . ?
N4 C30 1.412(8) . ?
N4 C43 1.461(9) . ?
N5 C55 1.320(8) . ?
N5 N6 1.315(8) . ?
N6 N7 1.304(7) . ?
N7 N8 1.355(7) . ?
N8 C55 1.371(9) . ?
C2 C3 1.309(11) . ?
C4 C5 1.353(11) . ?
C4 C9 1.409(11) . ?
C5 C6 1.403(15) . ?
C5 C10 1.520(13) . ?
C6 C7 1.392(16) . ?
C7 C8 1.388(14) . ?
C8 C9 1.433(12) . ?
C9 C13 1.520(11) . ?
C10 C12 1.570(13) . ?
C10 C11 1.626(13) . ?
C13 C14 1.574(10) . ?
C13 C15 1.585(11) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.590(13) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C25 1.567(10) . ?
C22 C24 1.567(13) . ?
C22 C23 1.610(15) . ?
C25 C27 1.507(12) . ?
C25 C26 1.548(11) . ?
C29 C30 1.341(9) . ?
C31 C32 1.370(10) . ?
C31 C36 1.435(11) . ?
C32 C33 1.433(12) . ?
C32 C37 1.514(13) . ?
C33 C34 1.408(15) . ?
C34 C35 1.335(13) . ?
C35 C36 1.387(11) . ?
C36 C40 1.501(10) . ?
C37 C38 1.601(12) . ?
C37 C39 1.612(13) . ?
C40 C42 1.549(10) . ?
C40 C41 1.573(11) . ?
C43 C48 1.401(10) . ?
C43 C44 1.432(11) . ?
C44 C45 1.429(11) . ?
C44 C49 1.539(11) . ?
C45 C46 1.410(13) . ?
C46 C47 1.353(13) . ?
C47 C48 1.378(11) . ?
C48 C52 1.520(12) . ?
C49 C51 1.550(12) . ?
C49 C50 1.534(12) . ?
C52 C53 1.583(11) . ?
C52 C54 1.569(10) . ?
C55 C56 1.495(10) . ?
C56 C57 1.374(11) . ?
C56 C61 1.441(11) . ?
C57 C58 1.375(12) . ?
C58 C59 1.376(13) . ?
C59 C60 1.369(13) . ?
C60 C61 1.455(12) . ?

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
C1 Pd1 N6 178.3(3) . . ?
C1 Pd1 Cl1 90.3(2) . . ?
N6 Pd1 Cl1 90.5(2) . . ?
C1 Pd1 Cl2 89.4(2) . . ?
N6 Pd1 Cl2 89.8(2) . . ?
Cl1 Pd1 Cl2 179.62(7) . . ?
C28 Pd2 N7 90.8(3) . . ?
C28 Pd2 Cl3 89.7(2) . . ?
N7 Pd2 Cl3 174.95(15) . . ?
C28 Pd2 Cl2 178.1(2) . . ?
N7 Pd2 Cl2 88.96(16) . . ?
Cl3 Pd2 Cl2 90.64(9) . . ?
C1 N1 C2 107.9(7) . . ?
C1 N1 C4 124.7(6) . . ?
C2 N1 C4 127.4(7) . . ?
C1 N2 C3 108.3(7) . . ?
C1 N2 C16 128.8(6) . . ?
C3 N2 C16 122.9(6) . . ?
C28 N3 C29 110.4(6) . . ?
C28 N3 C31 126.1(6) . . ?
C29 N3 C31 122.8(7) . . ?
C28 N4 C30 109.3(6) . . ?
C28 N4 C43 126.7(6) . . ?
C30 N4 C43 122.0(6) . . ?
C55 N5 N6 105.7(6) . . ?
N7 N6 N5 111.3(5) . . ?
N7 N6 Pd1 122.8(5) . . ?
N5 N6 Pd1 125.9(5) . . ?
N6 N7 N8 108.4(6) . . ?
N6 N7 Pd2 127.7(4) . . ?
N8 N7 Pd2 123.7(4) . . ?
N7 N8 C55 104.0(5) . . ?
Pd1 Cl2 Pd2 103.99(9) . . ?
N1 C1 N2 106.7(6) . . ?
N1 C1 Pd1 128.5(5) . . ?
N2 C1 Pd1 124.8(6) . . ?
C3 C2 N1 110.7(8) . . ?
C2 C3 N2 106.4(7) . . ?
C5 C4 C9 124.5(9) . . ?
C5 C4 N1 118.9(9) . . ?
C9 C4 N1 116.5(8) . . ?
C4 C5 C6 119.1(11) . . ?
C4 C5 C10 123.7(10) . . ?
C6 C5 C10 117.0(11) . . ?
C7 C6 C5 119.0(12) . . ?
C8 C7 C6 121.7(13) . . ?
C7 C8 C9 119.9(11) . . ?
C4 C9 C8 115.7(9) . . ?
C4 C9 C13 123.8(9) . . ?
C8 C9 C13 120.4(10) . . ?
C5 C10 C12 118.1(11) . . ?
C5 C10 C11 111.5(9) . . ?
C12 C10 C11 110.6(10) . . ?
C9 C13 C14 110.5(7) . . ?
C9 C13 C15 114.0(8) . . ?
C14 C13 C15 106.5(8) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 N2 121.0(6) . . ?
C21 C16 N2 119.0(6) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C22 121.3(8) . . ?
C18 C17 C22 118.4(7) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C25 117.9(6) . . ?
C16 C21 C25 122.1(6) . . ?
C24 C22 C17 112.2(9) . . ?
C24 C22 C23 108.5(9) . . ?
C17 C22 C23 111.9(12) . . ?
C27 C25 C26 109.0(9) . . ?
C27 C25 C21 111.8(8) . . ?
C26 C25 C21 110.4(7) . . ?
N3 C28 N4 105.7(6) . . ?
N3 C28 Pd2 127.8(5) . . ?
N4 C28 Pd2 125.7(5) . . ?
C30 C29 N3 107.7(7) . . ?
C29 C30 N4 106.9(6) . . ?
C32 C31 C36 122.9(8) . . ?
C32 C31 N3 121.0(8) . . ?
C36 C31 N3 116.0(7) . . ?
C31 C32 C33 118.2(10) . . ?
C31 C32 C37 123.9(9) . . ?
C33 C32 C37 117.7(10) . . ?
C34 C33 C32 117.3(10) . . ?
C35 C34 C33 123.7(10) . . ?
C34 C35 C36 120.8(11) . . ?
C35 C36 C31 117.0(9) . . ?
C35 C36 C40 118.6(9) . . ?
C31 C36 C40 124.0(7) . . ?
C32 C37 C38 113.8(9) . . ?
C32 C37 C39 111.1(8) . . ?
C38 C37 C39 109.8(9) . . ?
C36 C40 C42 111.2(7) . . ?
C36 C40 C41 115.6(7) . . ?
C42 C40 C41 109.6(8) . . ?
C48 C43 C44 121.8(8) . . ?
C48 C43 N4 119.8(8) . . ?
C44 C43 N4 118.3(8) . . ?
C43 C44 C45 115.5(9) . . ?
C43 C44 C49 122.7(8) . . ?
C45 C44 C49 121.8(10) . . ?
C46 C45 C44 121.9(11) . . ?
C47 C46 C45 119.0(12) . . ?
C46 C47 C48 123.0(11) . . ?
C43 C48 C47 118.8(9) . . ?
C43 C48 C52 122.0(9) . . ?
C47 C48 C52 119.2(9) . . ?
C44 C49 C51 111.3(7) . . ?
C44 C49 C50 110.9(9) . . ?
C51 C49 C50 112.4(9) . . ?
C48 C52 C53 111.4(8) . . ?
C48 C52 C54 111.1(7) . . ?
C53 C52 C54 109.1(8) . . ?
N5 C55 N8 110.6(6) . . ?
N5 C55 C56 126.9(7) . . ?
N8 C55 C56 122.5(7) . . ?
C57 C56 C61 120.3(8) . . ?
C57 C56 C55 121.1(8) . . ?
C61 C56 C55 118.2(8) . . ?
C58 C57 C56 122.3(9) . . ?
C59 C58 C57 119.8(10) . . ?
C58 C59 C60 120.5(10) . . ?
C59 C60 C61 122.0(10) . . ?
C56 C61 C60 115.0(9) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1495122'
_audit_update_record             
;
2016-07-21 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C61 H81 Cl3 N8 Pd2), 3(C H2 Cl2)'
_chemical_formula_sum            'C125 H168 Cl12 N16 Pd4'
_chemical_formula_weight         2745.75

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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7041(18)
_cell_length_b                   15.216(2)
_cell_length_c                   19.059(3)
_cell_angle_alpha                80.336(2)
_cell_angle_beta                 84.728(2)
_cell_angle_gamma                81.324(2)
_cell_volume                     3582.2(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.5578
_cell_measurement_theta_max      28.2154

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1418
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8557
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18305
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12472
_reflns_number_gt                10406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0525P)²+3.4260P] 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         12472
_refine_ls_number_parameters     765
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.111
_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
Pd1 Pd 0.67256(2) 1.078236(16) 0.240106(13) 0.03655(9) Uani 1 1 d . A 1
Pd2 Pd 0.71553(2) 0.847120(16) 0.343485(13) 0.03561(9) Uani 1 1 d . A 1
N1 N 0.4496(2) 1.1562(2) 0.27009(16) 0.0466(7) Uani 1 1 d . A 1
N2 N 0.5583(3) 1.2564(2) 0.26145(17) 0.0487(7) Uani 1 1 d . A 1
N3 N 0.7644(2) 0.68237(19) 0.28114(15) 0.0428(7) Uani 1 1 d . A 1
N4 N 0.8582(2) 0.67563(19) 0.37275(15) 0.0405(7) Uani 1 1 d . A 1
N5 N 0.8859(2) 0.9895(2) 0.17867(16) 0.0484(7) Uani 1 1 d . A 1
N6 N 0.8015(2) 0.97978(19) 0.22408(15) 0.0428(7) Uani 1 1 d . A 1
N7 N 0.8094(2) 0.89536(19) 0.25759(15) 0.0391(6) Uani 1 1 d . A 1
N8 N 0.8995(2) 0.84858(19) 0.23402(15) 0.0436(7) Uani 1 1 d . A 1
Cl1 Cl 0.71091(10) 1.15891(7) 0.13167(5) 0.0645(3) Uani 1 1 d . A 1
Cl2 Cl 0.63494(8) 0.99705(6) 0.35067(5) 0.0464(2) Uani 1 1 d . A 1
Cl3 Cl 0.62563(9) 0.79532(7) 0.44682(5) 0.0585(3) Uani 1 1 d . A 1
C1 C 0.5508(3) 1.1704(2) 0.25722(17) 0.0390(8) Uani 1 1 d . A 1
C2 C 0.3782(4) 1.2405(3) 0.2803(3) 0.0754(14) Uani 1 1 d . A 1
H2A H 0.3302 1.2313 0.3227 0.090 Uiso 1 1 calc R A 1
H2B H 0.3366 1.2634 0.2393 0.090 Uiso 1 1 calc R A 1
C3 C 0.4561(4) 1.3028(3) 0.2884(3) 0.0761(14) Uani 1 1 d . A 1
H3A H 0.4383 1.3616 0.2602 0.091 Uiso 1 1 calc R A 1
H3B H 0.4581 1.3097 0.3379 0.091 Uiso 1 1 calc R A 1
C4 C 0.4049(3) 1.0773(3) 0.2610(2) 0.0512(9) Uani 1 1 d . A 1
C5 C 0.4034(4) 1.0580(4) 0.1920(3) 0.0782(15) Uani 1 1 d . A 1
C6 C 0.3571(6) 0.9808(6) 0.1867(4) 0.118(3) Uani 1 1 d . A 1
H6 H 0.3566 0.9637 0.1421 0.141 Uiso 1 1 calc R A 1
C7 C 0.3139(6) 0.9315(6) 0.2438(5) 0.136(3) Uani 1 1 d . A 1
H7 H 0.2839 0.8812 0.2382 0.163 Uiso 1 1 calc R A 1
C8 C 0.3132(5) 0.9541(4) 0.3100(4) 0.099(2) Uani 1 1 d . A 1
H8 H 0.2815 0.9194 0.3488 0.119 Uiso 1 1 calc R A 1
C9 C 0.3587(3) 1.0277(3) 0.3207(2) 0.0588(10) Uani 1 1 d . A 1
C10 C 0.4429(5) 1.1166(6) 0.1272(3) 0.120(3) Uani 1 1 d DU A 1
H10 H 0.4936 1.1510 0.1425 0.144 Uiso 1 1 calc R A 1
C11 C 0.3478(7) 1.1868(8) 0.0951(4) 0.188(4) Uani 1 1 d DU A 1
H11A H 0.3025 1.1565 0.0726 0.282 Uiso 1 1 calc R A 1
H11B H 0.3760 1.2324 0.0605 0.282 Uiso 1 1 calc R A 1
H11C H 0.3073 1.2143 0.1327 0.282 Uiso 1 1 calc R A 1
C12 C 0.5007(8) 1.0661(8) 0.0708(4) 0.181(4) Uani 1 1 d U A 1
H12A H 0.5520 1.0186 0.0922 0.272 Uiso 1 1 calc R A 1
H12B H 0.5366 1.1064 0.0358 0.272 Uiso 1 1 calc R A 1
H12C H 0.4504 1.0408 0.0482 0.272 Uiso 1 1 calc R A 1
C13 C 0.3533(4) 1.0508(3) 0.3955(2) 0.0654(12) Uani 1 1 d . A 1
H13 H 0.4018 1.0952 0.3957 0.078 Uiso 1 1 calc R A 1
C14 C 0.2392(4) 1.0931(4) 0.4165(3) 0.0958(18) Uani 1 1 d . A 1
H14A H 0.1906 1.0505 0.4164 0.144 Uiso 1 1 calc R A 1
H14B H 0.2190 1.1461 0.3828 0.144 Uiso 1 1 calc R A 1
H14C H 0.2368 1.1090 0.4633 0.144 Uiso 1 1 calc R A 1
C15 C 0.3855(5) 0.9702(5) 0.4506(3) 0.105(2) Uani 1 1 d . A 1
H15A H 0.3344 0.9288 0.4546 0.158 Uiso 1 1 calc R A 1
H15B H 0.3880 0.9893 0.4958 0.158 Uiso 1 1 calc R A 1
H15C H 0.4547 0.9410 0.4364 0.158 Uiso 1 1 calc R A 1
C16 C 0.6519(3) 1.2996(2) 0.2534(2) 0.0518(9) Uani 1 1 d . A 1
C17 C 0.6671(5) 1.3631(3) 0.1918(3) 0.0817(16) Uani 1 1 d . A 1
C18 C 0.7579(7) 1.4045(4) 0.1864(4) 0.113(3) Uani 1 1 d . A 1
H18 H 0.7697 1.4473 0.1466 0.136 Uiso 1 1 calc R A 1
C19 C 0.8296(6) 1.3857(5) 0.2362(6) 0.123(3) Uani 1 1 d . A 1
H19 H 0.8911 1.4133 0.2295 0.148 Uiso 1 1 calc R A 1
C20 C 0.8122(4) 1.3259(4) 0.2965(4) 0.0915(18) Uani 1 1 d . A 1
H20 H 0.8612 1.3147 0.3315 0.110 Uiso 1 1 calc R A 1
C21 C 0.7215(3) 1.2808(3) 0.3071(3) 0.0593(11) Uani 1 1 d . A 1
C22 C 0.5874(7) 1.3873(4) 0.1345(3) 0.123(3) Uani 1 1 d . A 1
H22 H 0.5353 1.3447 0.1440 0.147 Uiso 1 1 calc R A 1
C23 C 0.5272(8) 1.4841(5) 0.1387(4) 0.154(4) Uani 1 1 d . A 1
H23A H 0.4825 1.4833 0.1822 0.231 Uiso 1 1 calc R A 1
H23B H 0.4840 1.5034 0.0988 0.231 Uiso 1 1 calc R A 1
H23C H 0.5782 1.5249 0.1378 0.231 Uiso 1 1 calc R A 1
C24 C 0.6394(10) 1.3853(5) 0.0582(4) 0.196(6) Uani 1 1 d . A 1
H24A H 0.6835 1.3285 0.0564 0.294 Uiso 1 1 calc R A 1
H24B H 0.6823 1.4331 0.0456 0.294 Uiso 1 1 calc R A 1
H24C H 0.5847 1.3929 0.0253 0.294 Uiso 1 1 calc R A 1
C25 C 0.7040(4) 1.2168(3) 0.3756(2) 0.0648(11) Uani 1 1 d . A 1
H25 H 0.6435 1.1858 0.3707 0.078 Uiso 1 1 calc R A 1
C26 C 0.8025(5) 1.1447(4) 0.3906(4) 0.0958(18) Uani 1 1 d . A 1
H26A H 0.8201 1.1132 0.3506 0.144 Uiso 1 1 calc R A 1
H26B H 0.7866 1.1028 0.4325 0.144 Uiso 1 1 calc R A 1
H26C H 0.8620 1.1734 0.3981 0.144 Uiso 1 1 calc R A 1
C27 C 0.6752(7) 1.2701(4) 0.4381(3) 0.116(2) Uani 1 1 d . A 1
H27A H 0.7308 1.3053 0.4412 0.173 Uiso 1 1 calc R A 1
H27B H 0.6675 1.2291 0.4818 0.173 Uiso 1 1 calc R A 1
H27C H 0.6093 1.3093 0.4303 0.173 Uiso 1 1 calc R A 1
C28 C 0.7804(3) 0.7249(2) 0.33417(18) 0.0371(7) Uani 1 1 d . A 1
C29 C 0.8345(3) 0.5955(3) 0.2825(2) 0.0588(10) Uani 1 1 d . A 1
H29A H 0.8726 0.5908 0.2365 0.071 Uiso 1 1 calc R A 1
H29B H 0.7942 0.5453 0.2962 0.071 Uiso 1 1 calc R A 1
C30 C 0.9097(3) 0.5990(3) 0.3382(2) 0.0567(10) Uani 1 1 d . A 1
H30A H 0.9166 0.5436 0.3722 0.068 Uiso 1 1 calc R A 1
H30B H 0.9798 0.6093 0.3166 0.068 Uiso 1 1 calc R A 1
C31 C 0.6735(3) 0.7033(3) 0.2370(2) 0.0507(9) Uani 1 1 d . A 1
C32 C 0.6902(4) 0.7345(3) 0.1645(2) 0.0648(11) Uani 1 1 d . A 1
C33 C 0.6018(5) 0.7524(4) 0.1242(3) 0.0962(19) Uani 1 1 d . A 1
H33 H 0.6100 0.7745 0.0757 0.115 Uiso 1 1 calc R A 1
C34 C 0.5039(5) 0.7383(5) 0.1542(4) 0.115(2) Uani 1 1 d . A 1
H34 H 0.4456 0.7519 0.1262 0.138 Uiso 1 1 calc R A 1
C35 C 0.4891(4) 0.7047(4) 0.2248(3) 0.0932(17) Uani 1 1 d . A 1
H35 H 0.4210 0.6950 0.2439 0.112 Uiso 1 1 calc R A 1
C36 C 0.5732(3) 0.6847(3) 0.2684(2) 0.0618(11) Uani 1 1 d . A 1
C37 C 0.7982(4) 0.7459(3) 0.1272(2) 0.0707(13) Uani 1 1 d . A 1
H37 H 0.8491 0.7408 0.1638 0.085 Uiso 1 1 calc R A 1
C38 C 0.8354(6) 0.6708(5) 0.0825(3) 0.111(2) Uani 1 1 d . A 1
H38A H 0.8342 0.6134 0.1123 0.166 Uiso 1 1 calc R A 1
H38B H 0.9068 0.6759 0.0624 0.166 Uiso 1 1 calc R A 1
H38C H 0.7886 0.6761 0.0448 0.166 Uiso 1 1 calc R A 1
C39 C 0.7990(5) 0.8387(4) 0.0805(3) 0.099(2) Uani 1 1 d . A 1
H39A H 0.7559 0.8427 0.0410 0.149 Uiso 1 1 calc R A 1
H39B H 0.8709 0.8463 0.0631 0.149 Uiso 1 1 calc R A 1
H39C H 0.7706 0.8849 0.1084 0.149 Uiso 1 1 calc R A 1
C40 C 0.5558(4) 0.6384(3) 0.3442(3) 0.0659(12) Uani 1 1 d . A 1
H40 H 0.6140 0.6482 0.3711 0.079 Uiso 1 1 calc R A 1
C41 C 0.4509(4) 0.6746(4) 0.3814(3) 0.0949(18) Uani 1 1 d . A 1
H41A H 0.4433 0.7391 0.3747 0.142 Uiso 1 1 calc R A 1
H41B H 0.4507 0.6514 0.4315 0.142 Uiso 1 1 calc R A 1
H41C H 0.3926 0.6560 0.3616 0.142 Uiso 1 1 calc R A 1
C42 C 0.5611(5) 0.5358(4) 0.3463(3) 0.0931(17) Uani 1 1 d . A 1
H42A H 0.5014 0.5240 0.3236 0.140 Uiso 1 1 calc R A 1
H42B H 0.5590 0.5064 0.3949 0.140 Uiso 1 1 calc R A 1
H42C H 0.6263 0.5133 0.3215 0.140 Uiso 1 1 calc R A 1
C43 C 0.8859(3) 0.6856(2) 0.44246(19) 0.0441(8) Uani 1 1 d . A 1
C44 C 0.9560(3) 0.7457(3) 0.4492(2) 0.0551(10) Uani 1 1 d . A 1
C45 C 0.9809(4) 0.7508(3) 0.5181(3) 0.0732(13) Uani 1 1 d . A 1
H45 H 1.0261 0.7912 0.5243 0.088 Uiso 1 1 calc R A 1
C46 C 0.9404(4) 0.6976(4) 0.5770(3) 0.0787(15) Uani 1 1 d . A 1
H46 H 0.9584 0.7020 0.6224 0.094 Uiso 1 1 calc R A 1
C47 C 0.8740(4) 0.6387(3) 0.5684(2) 0.0680(12) Uani 1 1 d . A 1
H47 H 0.8476 0.6027 0.6085 0.082 Uiso 1 1 calc R A 1
C48 C 0.8441(3) 0.6304(3) 0.5017(2) 0.0515(9) Uani 1 1 d . A 1
C49 C 1.0063(4) 0.8014(3) 0.3860(3) 0.0702(13) Uani 1 1 d . A 1
H49 H 0.9738 0.7923 0.3435 0.084 Uiso 1 1 calc R A 1
C50 C 0.9849(6) 0.9014(4) 0.3902(4) 0.117(2) Uani 1 1 d . A 1
H50A H 0.9093 0.9205 0.3930 0.176 Uiso 1 1 calc R A 1
H50B H 1.0172 0.9343 0.3484 0.176 Uiso 1 1 calc R A 1
H50C H 1.0146 0.9124 0.4319 0.176 Uiso 1 1 calc R A 1
C51 C 1.1267(4) 0.7699(5) 0.3760(3) 0.103(2) Uani 1 1 d . A 1
H51A H 1.1568 0.8072 0.3358 0.154 Uiso 1 1 calc R A 1
H51B H 1.1382 0.7085 0.3678 0.154 Uiso 1 1 calc R A 1
H51C H 1.1603 0.7743 0.4181 0.154 Uiso 1 1 calc R A 1
C52 C 0.7718(3) 0.5618(3) 0.4964(2) 0.0629(11) Uani 1 1 d . A 1
H52 H 0.7520 0.5701 0.4469 0.075 Uiso 1 1 calc R A 1
C53 C 0.6698(4) 0.5731(4) 0.5445(3) 0.0847(16) Uani 1 1 d . A 1
H53A H 0.6871 0.5607 0.5935 0.127 Uiso 1 1 calc R A 1
H53B H 0.6235 0.5321 0.5363 0.127 Uiso 1 1 calc R A 1
H53C H 0.6346 0.6338 0.5340 0.127 Uiso 1 1 calc R A 1
C54 C 0.8292(5) 0.4661(3) 0.5149(3) 0.0946(18) Uani 1 1 d . A 1
H54A H 0.8940 0.4588 0.4850 0.142 Uiso 1 1 calc R A 1
H54B H 0.7839 0.4239 0.5075 0.142 Uiso 1 1 calc R A 1
H54C H 0.8460 0.4555 0.5640 0.142 Uiso 1 1 calc R A 1
C55 C 0.9444(3) 0.9087(2) 0.18567(19) 0.0453(8) Uani 1 1 d . A 1
C56 C 1.0439(3) 0.8852(3) 0.1422(2) 0.0496(9) Uani 1 1 d . A 1
C57 C 1.0739(4) 0.9436(3) 0.0835(2) 0.0698(13) Uani 1 1 d . A 1
H57 H 1.0336 0.9997 0.0721 0.084 Uiso 1 1 calc R A 1
C58 C 1.1654(4) 0.9184(4) 0.0411(3) 0.0846(16) Uani 1 1 d . A 1
H58 H 1.1854 0.9579 0.0010 0.102 Uiso 1 1 calc R A 1
C59 C 1.2242(4) 0.8387(4) 0.0571(3) 0.0837(16) Uani 1 1 d . A 1
H59 H 1.2851 0.8230 0.0283 0.100 Uiso 1 1 calc R A 1
C60 C 1.1960(4) 0.7800(4) 0.1153(3) 0.0948(19) Uani 1 1 d . A 1
H60 H 1.2375 0.7243 0.1262 0.114 Uiso 1 1 calc R A 1
C61 C 1.1052(4) 0.8030(3) 0.1586(3) 0.0745(14) Uani 1 1 d . A 1
H61 H 1.0860 0.7630 0.1986 0.089 Uiso 1 1 calc R A 1
C62A C 0.044(2) 0.1916(13) 0.2074(10) 0.164(4) Uani 0.631(7) 1 d PDU B 1
H62A H -0.0082 0.1856 0.2479 0.196 Uiso 0.631(7) 1 calc PR B 1
H62B H 0.0915 0.1353 0.2085 0.196 Uiso 0.631(7) 1 calc PR B 1
Cl4A Cl 0.1049(7) 0.2665(6) 0.2103(5) 0.301(4) Uani 0.631(7) 1 d PDU B 1
Cl5A Cl -0.0224(12) 0.2180(9) 0.1256(7) 0.406(6) Uani 0.631(7) 1 d PDU B 1
C62B C 0.048(3) 0.2095(15) 0.2118(12) 0.151(4) Uani 0.369(7) 1 d PDU B 2
H62C H 0.0915 0.2460 0.2307 0.181 Uiso 0.369(7) 1 calc PR B 2
H62D H -0.0266 0.2336 0.2186 0.181 Uiso 0.369(7) 1 calc PR B 2
Cl4B Cl 0.0709(11) 0.1048(10) 0.2476(7) 0.274(6) Uani 0.369(7) 1 d PDU B 2
Cl5B Cl 0.0838(14) 0.2031(11) 0.1253(8) 0.298(6) Uani 0.369(7) 1 d PDU B 2
C63 C 0.0908(17) 0.5254(15) 0.1798(12) 0.191(9) Uani 0.50 1 d PDU C 1
H63A H 0.0774 0.5892 0.1825 0.230 Uiso 0.50 1 calc PR C 1
H63B H 0.0281 0.4984 0.2000 0.230 Uiso 0.50 1 calc PR C 1
Cl6 Cl 0.119(2) 0.5085(18) 0.0925(11) 0.603(15) Uani 0.50 1 d PDU C 1
Cl7 Cl 0.2008(18) 0.4752(17) 0.2252(11) 0.569(13) Uani 0.50 1 d PDU C 1


_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 C1 1.968(3) . ?
Pd1 N6 2.084(3) . ?
Pd1 Cl1 2.2714(10) . ?
Pd1 Cl2 2.3053(9) . ?
Pd2 C28 1.948(3) . ?
Pd2 N7 2.035(3) . ?
Pd2 Cl3 2.2676(10) . ?
Pd2 Cl2 2.3762(9) . ?
N1 C1 1.329(5) . ?
N1 C4 1.446(5) . ?
N1 C2 1.486(5) . ?
N2 C1 1.343(4) . ?
N2 C16 1.427(5) . ?
N2 C3 1.474(5) . ?
N3 C28 1.333(4) . ?
N3 C31 1.456(5) . ?
N3 C29 1.476(5) . ?
N4 C28 1.342(4) . ?
N4 C43 1.443(5) . ?
N4 C30 1.473(5) . ?
N5 N6 1.325(4) . ?
N5 C55 1.330(5) . ?
N6 N7 1.329(4) . ?
N7 N8 1.336(4) . ?
N8 C55 1.338(5) . ?
C2 C3 1.504(7) . ?
C4 C9 1.390(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.413(8) . ?
C5 C10 1.492(8) . ?
C6 C7 1.337(10) . ?
C7 C8 1.361(9) . ?
C8 C9 1.388(7) . ?
C9 C13 1.517(6) . ?
C10 C12 1.500(9) . ?
C10 C11 1.582(10) . ?
C13 C15 1.507(7) . ?
C13 C14 1.541(6) . ?
C16 C21 1.379(6) . ?
C16 C17 1.408(6) . ?
C17 C18 1.383(10) . ?
C17 C22 1.520(9) . ?
C18 C19 1.342(11) . ?
C19 C20 1.365(10) . ?
C20 C21 1.410(6) . ?
C21 C25 1.513(6) . ?
C22 C24 1.544(10) . ?
C22 C23 1.564(9) . ?
C25 C27 1.538(7) . ?
C25 C26 1.548(7) . ?
C29 C30 1.504(6) . ?
C31 C32 1.391(6) . ?
C31 C36 1.405(6) . ?
C32 C33 1.386(7) . ?
C32 C37 1.507(7) . ?
C33 C34 1.352(8) . ?
C34 C35 1.363(8) . ?
C35 C36 1.381(7) . ?
C36 C40 1.510(6) . ?
C37 C38 1.531(7) . ?
C37 C39 1.538(7) . ?
C40 C41 1.523(6) . ?
C40 C42 1.545(7) . ?
C43 C44 1.397(5) . ?
C43 C48 1.403(5) . ?
C44 C45 1.396(6) . ?
C44 C49 1.502(6) . ?
C45 C46 1.377(7) . ?
C46 C47 1.359(7) . ?
C47 C48 1.391(6) . ?
C48 C52 1.512(6) . ?
C49 C50 1.519(7) . ?
C49 C51 1.537(7) . ?
C52 C53 1.522(6) . ?
C52 C54 1.526(6) . ?
C55 C56 1.477(5) . ?
C56 C57 1.370(6) . ?
C56 C61 1.373(6) . ?
C57 C58 1.396(6) . ?
C58 C59 1.329(7) . ?
C59 C60 1.360(7) . ?
C60 C61 1.392(6) . ?
C62A Cl4A 1.484(16) . ?
C62A Cl5A 1.796(16) . ?
C62B Cl4B 1.618(19) . ?
C62B Cl5B 1.68(2) . ?
C63 Cl7 1.722(17) . ?
C63 Cl6 1.723(17) . ?

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
C1 Pd1 N6 178.90(12) . . ?
C1 Pd1 Cl1 90.01(10) . . ?
N6 Pd1 Cl1 91.02(8) . . ?
C1 Pd1 Cl2 90.04(10) . . ?
N6 Pd1 Cl2 88.92(8) . . ?
Cl1 Pd1 Cl2 179.40(4) . . ?
C28 Pd2 N7 89.84(12) . . ?
C28 Pd2 Cl3 90.34(10) . . ?
N7 Pd2 Cl3 173.56(9) . . ?
C28 Pd2 Cl2 178.03(10) . . ?
N7 Pd2 Cl2 88.99(8) . . ?
Cl3 Pd2 Cl2 91.00(3) . . ?
C1 N1 C4 127.2(3) . . ?
C1 N1 C2 111.4(3) . . ?
C4 N1 C2 120.1(3) . . ?
C1 N2 C16 128.3(3) . . ?
C1 N2 C3 111.1(3) . . ?
C16 N2 C3 119.8(3) . . ?
C28 N3 C31 126.1(3) . . ?
C28 N3 C29 112.0(3) . . ?
C31 N3 C29 120.2(3) . . ?
C28 N4 C43 127.9(3) . . ?
C28 N4 C30 111.1(3) . . ?
C43 N4 C30 120.7(3) . . ?
N6 N5 C55 104.9(3) . . ?
N5 N6 N7 109.3(3) . . ?
N5 N6 Pd1 126.5(2) . . ?
N7 N6 Pd1 124.1(2) . . ?
N6 N7 N8 109.5(3) . . ?
N6 N7 Pd2 126.3(2) . . ?
N8 N7 Pd2 123.4(2) . . ?
N7 N8 C55 104.0(3) . . ?
Pd1 Cl2 Pd2 105.24(3) . . ?
N1 C1 N2 109.6(3) . . ?
N1 C1 Pd1 125.5(3) . . ?
N2 C1 Pd1 124.9(3) . . ?
N1 C2 C3 102.4(3) . . ?
N2 C3 C2 102.7(3) . . ?
C9 C4 C5 123.0(4) . . ?
C9 C4 N1 118.4(3) . . ?
C5 C4 N1 118.5(4) . . ?
C4 C5 C6 115.7(5) . . ?
C4 C5 C10 122.9(5) . . ?
C6 C5 C10 121.3(5) . . ?
C7 C6 C5 121.9(5) . . ?
C6 C7 C8 120.9(6) . . ?
C7 C8 C9 121.3(6) . . ?
C8 C9 C4 117.1(4) . . ?
C8 C9 C13 119.0(4) . . ?
C4 C9 C13 123.9(4) . . ?
C5 C10 C12 114.2(7) . . ?
C5 C10 C11 110.3(6) . . ?
C12 C10 C11 110.4(7) . . ?
C15 C13 C9 112.8(4) . . ?
C15 C13 C14 108.8(4) . . ?
C9 C13 C14 109.9(4) . . ?
C21 C16 C17 122.4(4) . . ?
C21 C16 N2 119.3(4) . . ?
C17 C16 N2 118.3(4) . . ?
C18 C17 C16 116.6(6) . . ?
C18 C17 C22 121.0(6) . . ?
C16 C17 C22 122.4(5) . . ?
C19 C18 C17 122.8(6) . . ?
C18 C19 C20 119.8(6) . . ?
C19 C20 C21 121.4(7) . . ?
C16 C21 C20 116.9(5) . . ?
C16 C21 C25 123.5(4) . . ?
C20 C21 C25 119.6(5) . . ?
C17 C22 C24 113.5(7) . . ?
C17 C22 C23 108.8(6) . . ?
C24 C22 C23 108.6(5) . . ?
C21 C25 C27 109.8(4) . . ?
C21 C25 C26 111.9(4) . . ?
C27 C25 C26 110.9(5) . . ?
N3 C28 N4 109.3(3) . . ?
N3 C28 Pd2 124.0(2) . . ?
N4 C28 Pd2 126.1(3) . . ?
N3 C29 C30 102.5(3) . . ?
N4 C30 C29 103.2(3) . . ?
C32 C31 C36 122.3(4) . . ?
C32 C31 N3 119.2(4) . . ?
C36 C31 N3 118.4(4) . . ?
C33 C32 C31 117.4(5) . . ?
C33 C32 C37 118.5(4) . . ?
C31 C32 C37 124.0(4) . . ?
C34 C33 C32 121.0(5) . . ?
C33 C34 C35 121.2(5) . . ?
C34 C35 C36 121.2(5) . . ?
C35 C36 C31 116.8(5) . . ?
C35 C36 C40 119.6(4) . . ?
C31 C36 C40 123.4(4) . . ?
C32 C37 C38 110.4(4) . . ?
C32 C37 C39 112.2(5) . . ?
C38 C37 C39 110.4(4) . . ?
C36 C40 C41 113.4(4) . . ?
C36 C40 C42 110.4(4) . . ?
C41 C40 C42 109.5(4) . . ?
C44 C43 C48 122.1(4) . . ?
C44 C43 N4 120.1(3) . . ?
C48 C43 N4 117.7(3) . . ?
C45 C44 C43 117.1(4) . . ?
C45 C44 C49 120.1(4) . . ?
C43 C44 C49 122.7(4) . . ?
C46 C45 C44 121.7(5) . . ?
C47 C46 C45 119.6(5) . . ?
C46 C47 C48 122.2(4) . . ?
C47 C48 C43 117.2(4) . . ?
C47 C48 C52 119.1(4) . . ?
C43 C48 C52 123.7(4) . . ?
C44 C49 C50 112.4(5) . . ?
C44 C49 C51 111.3(4) . . ?
C50 C49 C51 110.8(5) . . ?
C48 C52 C53 112.1(4) . . ?
C48 C52 C54 111.0(4) . . ?
C53 C52 C54 109.2(4) . . ?
N5 C55 N8 112.2(3) . . ?
N5 C55 C56 124.6(3) . . ?
N8 C55 C56 123.1(3) . . ?
C57 C56 C61 119.3(4) . . ?
C57 C56 C55 120.4(4) . . ?
C61 C56 C55 120.3(4) . . ?
C56 C57 C58 119.6(4) . . ?
C59 C58 C57 120.9(5) . . ?
C58 C59 C60 120.3(4) . . ?
C59 C60 C61 120.1(5) . . ?
C56 C61 C60 119.8(4) . . ?
Cl4A C62A Cl5A 107.2(12) . . ?
Cl4B C62B Cl5B 101.4(14) . . ?
Cl7 C63 Cl6 106.5(13) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.066
#################################################################END
