# 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 2017

####################################################################### 
# 
# 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_PdComplex
_database_code_depnum_ccdc_archive 'CCDC 1520156'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H138 N10 O12 Pd2'
_chemical_formula_weight         2029.12

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   12.3860(11)
_cell_length_b                   18.8479(17)
_cell_length_c                   22.508(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0605(13)
_cell_angle_gamma                90.00
_cell_volume                     5234.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.90

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29550
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11879
_reflns_number_gt                9840
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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.
 The part containing (C40, C52A-C, C53A-C and C54A-c) was
 refined as disordered tert-butyl group.
;

_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)+(0.0763P)²+10.7244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11879
_refine_ls_number_parameters     722
_refine_ls_number_restraints     1214
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.006
_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
C1 C 0.6876(2) 0.38001(15) -0.16181(12) 0.0159(5) Uani 1 1 d U . .
C2 C 0.6528(2) 0.39299(15) -0.22244(12) 0.0166(6) Uani 1 1 d U . .
C3 C 0.6854(3) 0.34653(16) -0.26587(13) 0.0193(6) Uani 1 1 d U . .
H1 H 0.6613 0.3547 -0.3056 0.023 Uiso 1 1 calc R . .
C4 C 0.7523(3) 0.28862(16) -0.25213(14) 0.0210(6) Uani 1 1 d U . .
C5 C 0.7795(3) 0.27491(16) -0.19187(14) 0.0205(6) Uani 1 1 d U . .
H2 H 0.8224 0.2356 -0.1814 0.025 Uiso 1 1 calc R . .
C6 C 0.7452(2) 0.31772(15) -0.14628(13) 0.0172(6) Uani 1 1 d U . .
C7 C 0.7966(3) 0.24209(19) -0.30068(15) 0.0316(8) Uani 1 1 d U . .
C8 C 0.7330(5) 0.2529(3) -0.36120(18) 0.0591(13) Uani 1 1 d U . .
H3 H 0.6593 0.2382 -0.3590 0.089 Uiso 1 1 calc R . .
H4 H 0.7651 0.2251 -0.3908 0.089 Uiso 1 1 calc R . .
H5 H 0.7347 0.3021 -0.3720 0.089 Uiso 1 1 calc R . .
C9 C 0.9118(4) 0.2660(3) -0.3079(3) 0.0574(12) Uani 1 1 d U . .
H6 H 0.9415 0.2377 -0.3379 0.086 Uiso 1 1 calc R . .
H7 H 0.9552 0.2604 -0.2707 0.086 Uiso 1 1 calc R . .
H8 H 0.9115 0.3150 -0.3196 0.086 Uiso 1 1 calc R . .
C10 C 0.7942(4) 0.1632(2) -0.28336(18) 0.0409(9) Uani 1 1 d U . .
H9 H 0.7209 0.1491 -0.2789 0.061 Uiso 1 1 calc R . .
H10 H 0.8376 0.1561 -0.2464 0.061 Uiso 1 1 calc R . .
H11 H 0.8227 0.1352 -0.3140 0.061 Uiso 1 1 calc R . .
C11 C 0.5717(3) 0.45012(16) -0.24359(13) 0.0190(6) Uani 1 1 d U . .
H12 H 0.572(3) 0.4842(18) -0.2150(15) 0.011(8) Uiso 1 1 d . . .
C12 C 0.3941(3) 0.41189(14) -0.20666(13) 0.0168(6) Uani 1 1 d U . .
C13 C 0.2911(3) 0.38136(15) -0.21501(13) 0.0193(6) Uani 1 1 d U . .
C14 C 0.2558(3) 0.35553(17) -0.27201(14) 0.0246(6) Uani 1 1 d U . .
H13 H 0.1867 0.3361 -0.2780 0.030 Uiso 1 1 calc R . .
C15 C 0.3192(3) 0.35767(18) -0.31948(14) 0.0277(7) Uani 1 1 d U . .
C16 C 0.4209(3) 0.38938(17) -0.31013(14) 0.0247(6) Uani 1 1 d U . .
H14 H 0.4643 0.3921 -0.3417 0.030 Uiso 1 1 calc R . .
C17 C 0.4598(3) 0.41732(15) -0.25469(13) 0.0185(6) Uani 1 1 d U . .
C18 C 0.2783(3) 0.3279(2) -0.38189(16) 0.0368(8) Uani 1 1 d U . .
C19 C 0.3525(4) 0.2685(3) -0.3985(2) 0.0541(12) Uani 1 1 d U . .
H15 H 0.3543 0.2320 -0.3686 0.081 Uiso 1 1 calc R . .
H16 H 0.4243 0.2867 -0.4010 0.081 Uiso 1 1 calc R . .
H17 H 0.3258 0.2490 -0.4364 0.081 Uiso 1 1 calc R . .
C20 C 0.2713(5) 0.3862(3) -0.42667(19) 0.0585(13) Uani 1 1 d U . .
H18 H 0.2240 0.4226 -0.4144 0.088 Uiso 1 1 calc R . .
H19 H 0.2433 0.3678 -0.4647 0.088 Uiso 1 1 calc R . .
H20 H 0.3422 0.4056 -0.4298 0.088 Uiso 1 1 calc R . .
C21 C 0.1648(4) 0.2932(3) -0.3814(2) 0.0594(13) Uani 1 1 d U . .
H21 H 0.1681 0.2554 -0.3527 0.089 Uiso 1 1 calc R . .
H22 H 0.1426 0.2745 -0.4202 0.089 Uiso 1 1 calc R . .
H23 H 0.1134 0.3281 -0.3708 0.089 Uiso 1 1 calc R . .
C22 C 0.2181(3) 0.37130(16) -0.16495(14) 0.0205(6) Uani 1 1 d U . .
H24 H 0.226(3) 0.410(2) -0.1384(18) 0.024(10) Uiso 1 1 d . . .
C23 C 0.3026(2) 0.29032(15) -0.07933(13) 0.0167(6) Uani 1 1 d U . .
C24 C 0.3321(3) 0.22126(16) -0.06021(13) 0.0189(6) Uani 1 1 d U . .
C25 C 0.2910(3) 0.16362(16) -0.09364(14) 0.0233(6) Uani 1 1 d U . .
H25 H 0.3093 0.1181 -0.0804 0.028 Uiso 1 1 calc R . .
C26 C 0.2231(3) 0.17128(17) -0.14657(15) 0.0247(7) Uani 1 1 d U . .
C27 C 0.2018(3) 0.23985(17) -0.16623(14) 0.0231(6) Uani 1 1 d U . .
H26 H 0.1593 0.2464 -0.2020 0.028 Uiso 1 1 calc R . .
C28 C 0.2415(2) 0.29988(16) -0.13457(13) 0.0188(6) Uani 1 1 d U . .
C29 C 0.1739(3) 0.10530(19) -0.17880(17) 0.0341(8) Uani 1 1 d U . .
C30 C 0.2605(4) 0.0489(2) -0.1836(2) 0.0422(9) Uani 1 1 d U . .
H27 H 0.3159 0.0669 -0.2068 0.063 Uiso 1 1 calc R . .
H28 H 0.2284 0.0074 -0.2026 0.063 Uiso 1 1 calc R . .
H29 H 0.2920 0.0367 -0.1444 0.063 Uiso 1 1 calc R . .
C31 C 0.0849(5) 0.0775(3) -0.1418(3) 0.0631(14) Uani 1 1 d U . .
H30 H 0.0308 0.1135 -0.1391 0.095 Uiso 1 1 calc R . .
H31 H 0.1160 0.0654 -0.1026 0.095 Uiso 1 1 calc R . .
H32 H 0.0523 0.0361 -0.1607 0.095 Uiso 1 1 calc R . .
C32 C 0.1288(5) 0.1213(2) -0.2426(2) 0.0614(14) Uani 1 1 d U . .
H33 H 0.0732 0.1568 -0.2422 0.092 Uiso 1 1 calc R . .
H34 H 0.0988 0.0788 -0.2608 0.092 Uiso 1 1 calc R . .
H35 H 0.1860 0.1385 -0.2649 0.092 Uiso 1 1 calc R . .
C33 C 0.4161(3) 0.20538(16) -0.00863(13) 0.0198(6) Uani 1 1 d U . .
H36 H 0.426(3) 0.2430(18) 0.0175(15) 0.012(8) Uiso 1 1 d . . .
C34 C 0.5944(3) 0.24458(15) -0.04405(12) 0.0177(6) Uani 1 1 d U . .
C35 C 0.6914(3) 0.23134(17) -0.06968(13) 0.0207(6) Uani 1 1 d U . .
C36 C 0.7134(3) 0.16129(17) -0.08636(14) 0.0256(7) Uani 1 1 d U . .
H37 H 0.7775 0.1520 -0.1035 0.031 Uiso 1 1 calc R . .
C37 C 0.6427(3) 0.10527(17) -0.07810(15) 0.0280(7) Uani 1 1 d U A .
C38 C 0.5490(3) 0.12040(16) -0.05095(14) 0.0240(6) Uani 1 1 d U . .
H38 H 0.5018 0.0835 -0.0440 0.029 Uiso 1 1 calc R . .
C39 C 0.5231(3) 0.18911(16) -0.03366(12) 0.0192(6) Uani 1 1 d U . .
C40 C 0.6678(3) 0.02809(18) -0.09739(16) 0.0378(8) Uani 1 1 d DU . .
C41 C 0.7702(3) 0.29032(17) -0.08292(14) 0.0205(6) Uani 1 1 d U . .
H39 H 0.840(3) 0.2709(18) -0.0813(15) 0.013(8) Uiso 1 1 d . . .
C42 C 0.6764(2) 0.43672(15) -0.11505(13) 0.0165(6) Uani 1 1 d U . .
O1 O 0.70405(18) 0.49907(10) -0.13200(9) 0.0177(4) Uani 1 1 d U . .
O2 O 0.6512(2) 0.42385(11) -0.06418(9) 0.0217(5) Uani 1 1 d U . .
O3 O 0.4376(2) 0.43895(12) -0.15373(10) 0.0206(5) Uani 1 1 d U . .
H85 H 0.405(4) 0.427(2) -0.128(2) 0.040(13) Uiso 1 1 d . . .
C43 C 0.3223(2) 0.35327(15) -0.03846(13) 0.0165(5) Uani 1 1 d U . .
O4 O 0.3547(2) 0.41174(11) -0.05481(9) 0.0211(5) Uani 1 1 d U . .
O5 O 0.29321(18) 0.34126(11) 0.01442(9) 0.0194(4) Uani 1 1 d U . .
O6 O 0.5634(2) 0.31010(12) -0.02621(10) 0.0223(5) Uani 1 1 d U . .
H41 H 0.596(3) 0.339(2) -0.0393(18) 0.024(10) Uiso 1 1 d . . .
Pd1 Pd 0.298056(19) 0.424533(11) 0.069869(9) 0.01638(8) Uani 1 1 d U . .
C44 C 0.6669(3) 0.42177(18) 0.08173(16) 0.0270(7) Uani 1 1 d U . .
H42 H 0.6916 0.3746 0.0743 0.041 Uiso 1 1 calc R . .
H43 H 0.6968 0.4371 0.1204 0.041 Uiso 1 1 calc R . .
H44 H 0.6898 0.4534 0.0518 0.041 Uiso 1 1 calc R . .
C45 C 0.5493(3) 0.42211(16) 0.07971(14) 0.0219(6) Uani 1 1 d U . .
N1 N 0.4584(2) 0.42247(13) 0.07731(12) 0.0216(5) Uani 1 1 d U . .
C46 C -0.0720(3) 0.4219(2) 0.0555(2) 0.0391(9) Uani 1 1 d U . .
H45 H -0.0998 0.4691 0.0493 0.059 Uiso 1 1 calc R . .
H46 H -0.0950 0.4033 0.0920 0.059 Uiso 1 1 calc R . .
H47 H -0.0989 0.3922 0.0228 0.059 Uiso 1 1 calc R . .
C47 C 0.0459(3) 0.42350(18) 0.05902(16) 0.0279(7) Uani 1 1 d U . .
N2 N 0.1376(2) 0.42507(14) 0.06212(12) 0.0224(5) Uani 1 1 d U . .
C48 C 0.4852(3) 0.2204(2) -0.20678(16) 0.0333(8) Uani 1 1 d U . .
H48 H 0.4644 0.1984 -0.1711 0.050 Uiso 1 1 calc R . .
H49 H 0.4398 0.2609 -0.2162 0.050 Uiso 1 1 calc R . .
H50 H 0.5595 0.2354 -0.2008 0.050 Uiso 1 1 calc R . .
C49 C 0.4731(4) 0.1700(2) -0.25560(18) 0.0396(9) Uani 1 1 d U . .
N3 N 0.4628(4) 0.1297(3) -0.29376(19) 0.0690(13) Uani 1 1 d U . .
C50 C -0.0686(4) 0.4535(2) -0.19388(19) 0.0417(9) Uani 1 1 d U . .
H89 H -0.1326 0.4822 -0.1937 0.063 Uiso 1 1 calc R . .
H90 H -0.0823 0.4146 -0.2210 0.063 Uiso 1 1 calc R . .
H91 H -0.0102 0.4817 -0.2064 0.063 Uiso 1 1 calc R . .
C51 C -0.0392(3) 0.4262(2) -0.1337(2) 0.0379(9) Uani 1 1 d U . .
N4 N -0.0152(3) 0.4055(2) -0.08608(17) 0.0480(9) Uani 1 1 d U . .
C52C C 0.6576(16) -0.0231(8) -0.0459(6) 0.041(3) Uani 0.30 1 d PDU A 3
H58 H 0.6708 -0.0706 -0.0587 0.062 Uiso 0.30 1 calc PR A 3
H59 H 0.5858 -0.0200 -0.0330 0.062 Uiso 0.30 1 calc PR A 3
H60 H 0.7096 -0.0108 -0.0133 0.062 Uiso 0.30 1 calc PR A 3
C52B C 0.6998(10) -0.0133(6) -0.0396(4) 0.034(2) Uani 0.40 1 d PDU A 2
H61 H 0.6410 -0.0122 -0.0145 0.051 Uiso 0.40 1 calc PR A 2
H62 H 0.7628 0.0080 -0.0190 0.051 Uiso 0.40 1 calc PR A 2
H63 H 0.7156 -0.0617 -0.0492 0.051 Uiso 0.40 1 calc PR A 2
C52A C 0.7771(11) 0.0021(10) -0.0686(10) 0.070(3) Uani 0.30 1 d PDU A 1
H64 H 0.7752 0.0007 -0.0260 0.105 Uiso 0.30 1 calc PR A 1
H65 H 0.8333 0.0340 -0.0786 0.105 Uiso 0.30 1 calc PR A 1
H66 H 0.7915 -0.0445 -0.0830 0.105 Uiso 0.30 1 calc PR A 1
C54C C 0.7875(7) 0.0248(8) -0.1113(8) 0.041(3) Uani 0.30 1 d PDU A 3
H67 H 0.8332 0.0393 -0.0768 0.062 Uiso 0.30 1 calc PR A 3
H68 H 0.7984 0.0558 -0.1440 0.062 Uiso 0.30 1 calc PR A 3
H69 H 0.8053 -0.0230 -0.1217 0.062 Uiso 0.30 1 calc PR A 3
C54B C 0.7580(9) 0.0229(6) -0.1387(5) 0.040(2) Uani 0.40 1 d PDU A 2
H70 H 0.8259 0.0349 -0.1171 0.060 Uiso 0.40 1 calc PR A 2
H71 H 0.7437 0.0553 -0.1714 0.060 Uiso 0.40 1 calc PR A 2
H72 H 0.7614 -0.0246 -0.1537 0.060 Uiso 0.40 1 calc PR A 2
C54A C 0.6843(15) 0.0279(8) -0.1646(4) 0.046(3) Uani 0.30 1 d PDU A 1
H73 H 0.6947 -0.0200 -0.1775 0.069 Uiso 0.30 1 calc PR A 1
H74 H 0.7469 0.0557 -0.1714 0.069 Uiso 0.30 1 calc PR A 1
H75 H 0.6215 0.0477 -0.1866 0.069 Uiso 0.30 1 calc PR A 1
C53C C 0.5982(16) 0.0115(10) -0.1556(6) 0.058(3) Uani 0.30 1 d PDU A 3
H76 H 0.6218 -0.0324 -0.1718 0.087 Uiso 0.30 1 calc PR A 3
H77 H 0.6057 0.0490 -0.1838 0.087 Uiso 0.30 1 calc PR A 3
H78 H 0.5236 0.0074 -0.1476 0.087 Uiso 0.30 1 calc PR A 3
C53B C 0.5646(8) -0.0049(7) -0.1299(7) 0.050(2) Uani 0.40 1 d PDU A 2
H79 H 0.5824 -0.0498 -0.1467 0.075 Uiso 0.40 1 calc PR A 2
H80 H 0.5363 0.0263 -0.1611 0.075 Uiso 0.40 1 calc PR A 2
H81 H 0.5112 -0.0118 -0.1020 0.075 Uiso 0.40 1 calc PR A 2
H53 H 0.770(3) 0.3274(19) -0.0547(16) 0.018(9) Uiso 1 1 d . . .
H54 H 0.593(3) 0.468(2) -0.2768(19) 0.031(10) Uiso 1 1 d . . .
H55 H 0.398(3) 0.166(2) 0.0119(18) 0.029(10) Uiso 1 1 d . . .
H56 H 0.142(3) 0.371(2) -0.1834(18) 0.034(11) Uiso 1 1 d . . .
C53A C 0.5722(11) -0.0238(7) -0.0949(9) 0.055(3) Uani 0.30 1 d PDU A 1
H82 H 0.5599 -0.0327 -0.0541 0.083 Uiso 0.30 1 calc PR A 1
H83 H 0.5890 -0.0676 -0.1139 0.083 Uiso 0.30 1 calc PR A 1
H84 H 0.5082 -0.0034 -0.1153 0.083 Uiso 0.30 1 calc PR A 1
C55 C 1.0695(4) 0.2350(3) -0.0143(2) 0.0587(12) Uani 1 1 d U . .
H86 H 1.0011 0.2576 -0.0101 0.088 Uiso 1 1 calc R . .
H87 H 1.0784 0.2284 -0.0559 0.088 Uiso 1 1 calc R . .
H88 H 1.1270 0.2644 0.0033 0.088 Uiso 1 1 calc R . .
C56 C 1.0724(7) 0.1691(4) 0.0144(4) 0.101(2) Uani 1 1 d U . .
N5 N 1.0723(9) 0.1141(5) 0.0420(5) 0.164(4) Uani 1 1 d U . .


_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
C1 C6 1.402(4) . ?
C1 C2 1.416(4) . ?
C1 C42 1.515(4) . ?
C2 C3 1.399(4) . ?
C2 C11 1.520(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.393(4) . ?
C4 C7 1.540(4) . ?
C5 C6 1.401(4) . ?
C6 C41 1.523(4) . ?
C7 C8 1.526(6) . ?
C7 C9 1.518(6) . ?
C7 C10 1.538(5) . ?
C11 C17 1.518(5) . ?
C12 O3 1.362(3) . ?
C12 C13 1.398(4) . ?
C12 C17 1.413(4) . ?
C13 C14 1.405(4) . ?
C13 C22 1.517(5) . ?
C14 C15 1.381(5) . ?
C15 C16 1.394(5) . ?
C15 C18 1.555(4) . ?
C16 C17 1.400(4) . ?
C18 C20 1.487(6) . ?
C18 C19 1.517(6) . ?
C18 C21 1.553(7) . ?
C22 C28 1.526(4) . ?
C23 C28 1.409(4) . ?
C23 C24 1.409(4) . ?
C23 C43 1.508(4) . ?
C24 C25 1.392(4) . ?
C24 C33 1.519(4) . ?
C25 C26 1.404(5) . ?
C26 C27 1.384(5) . ?
C26 C29 1.538(4) . ?
C27 C28 1.403(4) . ?
C29 C30 1.521(6) . ?
C29 C31 1.531(6) . ?
C29 C32 1.524(6) . ?
C33 C39 1.516(5) . ?
C34 O6 1.364(4) . ?
C34 C35 1.400(4) . ?
C34 C39 1.402(4) . ?
C35 C36 1.406(4) . ?
C35 C41 1.526(5) . ?
C36 C37 1.395(5) . ?
C37 C38 1.388(5) . ?
C37 C40 1.557(5) . ?
C38 C39 1.398(4) . ?
C40 C54B 1.519(6) . ?
C40 C52C 1.522(6) . ?
C40 C52A 1.530(7) . ?
C40 C53C 1.536(7) . ?
C40 C53A 1.540(7) . ?
C40 C54C 1.544(7) . ?
C40 C52B 1.539(6) . ?
C40 C54A 1.544(7) . ?
C40 C53B 1.546(6) . ?
C42 O2 1.237(4) . ?
C42 O1 1.291(4) . ?
O1 Pd1 2.0090(19) 3_665 ?
C43 O4 1.240(4) . ?
C43 O5 1.293(4) . ?
O5 Pd1 2.003(2) . ?
Pd1 N1 1.979(3) . ?
Pd1 N2 1.979(3) . ?
Pd1 O1 2.0089(19) 3_665 ?
C44 C45 1.453(5) . ?
C45 N1 1.122(4) . ?
C46 C47 1.456(5) . ?
C47 N2 1.133(5) . ?
C48 C49 1.451(5) . ?
C49 N3 1.145(6) . ?
C50 C51 1.464(6) . ?
C51 N4 1.155(6) . ?
C55 C56 1.400(9) . ?
C56 N5 1.208(10) . ?

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
C6 C1 C2 119.4(3) . . ?
C6 C1 C42 119.6(2) . . ?
C2 C1 C42 120.6(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C11 116.6(3) . . ?
C1 C2 C11 124.1(3) . . ?
C4 C3 C2 122.7(3) . . ?
C3 C4 C5 116.8(3) . . ?
C3 C4 C7 122.2(3) . . ?
C5 C4 C7 121.0(3) . . ?
C4 C5 C6 122.9(3) . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 C41 125.1(3) . . ?
C5 C6 C41 116.2(3) . . ?
C8 C7 C9 106.3(4) . . ?
C8 C7 C10 109.6(3) . . ?
C9 C7 C10 110.7(4) . . ?
C8 C7 C4 111.7(3) . . ?
C9 C7 C4 107.7(3) . . ?
C10 C7 C4 110.8(3) . . ?
C2 C11 C17 109.4(2) . . ?
O3 C12 C13 123.9(3) . . ?
O3 C12 C17 115.6(3) . . ?
C13 C12 C17 120.5(3) . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 C22 118.5(3) . . ?
C12 C13 C22 123.3(3) . . ?
C15 C14 C13 123.0(3) . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 C18 121.8(3) . . ?
C16 C15 C18 120.6(3) . . ?
C15 C16 C17 122.1(3) . . ?
C16 C17 C12 118.6(3) . . ?
C16 C17 C11 122.5(3) . . ?
C12 C17 C11 118.8(3) . . ?
C20 C18 C19 112.3(4) . . ?
C20 C18 C21 108.5(4) . . ?
C19 C18 C21 105.0(4) . . ?
C20 C18 C15 110.0(3) . . ?
C19 C18 C15 109.5(3) . . ?
C21 C18 C15 111.6(3) . . ?
C13 C22 C28 109.9(3) . . ?
C28 C23 C24 119.5(3) . . ?
C28 C23 C43 118.9(3) . . ?
C24 C23 C43 121.1(3) . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 C33 116.9(3) . . ?
C23 C24 C33 123.8(3) . . ?
C24 C25 C26 122.8(3) . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 C29 123.2(3) . . ?
C25 C26 C29 120.0(3) . . ?
C26 C27 C28 122.8(3) . . ?
C27 C28 C23 118.8(3) . . ?
C27 C28 C22 116.1(3) . . ?
C23 C28 C22 125.0(3) . . ?
C30 C29 C31 110.2(4) . . ?
C30 C29 C32 105.9(4) . . ?
C31 C29 C32 111.0(4) . . ?
C30 C29 C26 110.2(3) . . ?
C31 C29 C26 107.2(3) . . ?
C32 C29 C26 112.4(3) . . ?
C39 C33 C24 108.6(2) . . ?
O6 C34 C35 123.8(3) . . ?
O6 C34 C39 115.3(3) . . ?
C35 C34 C39 120.8(3) . . ?
C34 C35 C36 118.1(3) . . ?
C34 C35 C41 122.5(3) . . ?
C36 C35 C41 119.3(3) . . ?
C37 C36 C35 122.5(3) . . ?
C38 C37 C36 117.5(3) . . ?
C38 C37 C40 120.7(3) . . ?
C36 C37 C40 121.8(3) . . ?
C37 C38 C39 122.3(3) . . ?
C38 C39 C34 118.7(3) . . ?
C38 C39 C33 121.4(3) . . ?
C34 C39 C33 119.7(3) . . ?
C54B C40 C52C 122.8(9) . . ?
C54B C40 C52A 64.4(10) . . ?
C52C C40 C52A 66.7(11) . . ?
C54B C40 C53C 81.5(10) . . ?
C52C C40 C53C 116.3(11) . . ?
C52A C40 C53C 134.9(11) . . ?
C54B C40 C53A 126.2(9) . . ?
C52C C40 C53A 56.9(10) . . ?
C52A C40 C53A 115.9(12) . . ?
C53C C40 C53A 61.7(10) . . ?
C54B C40 C54C 26.0(6) . . ?
C52C C40 C54C 105.9(10) . . ?
C52A C40 C54C 40.7(10) . . ?
C53C C40 C54C 107.2(11) . . ?
C53A C40 C54C 137.4(9) . . ?
C54B C40 C52B 109.7(7) . . ?
C52C C40 C52B 21.1(7) . . ?
C52A C40 C52B 47.7(10) . . ?
C53C C40 C52B 134.5(10) . . ?
C53A C40 C52B 77.8(9) . . ?
C54C C40 C52B 88.3(8) . . ?
C54B C40 C54A 39.8(7) . . ?
C52C C40 C54A 140.5(9) . . ?
C52A C40 C54A 103.0(11) . . ?
C53C C40 C54A 43.7(10) . . ?
C53A C40 C54A 101.7(10) . . ?
C54C C40 C54A 65.7(9) . . ?
C52B C40 C54A 141.3(8) . . ?
C54B C40 C53B 107.8(8) . . ?
C52C C40 C53B 89.1(10) . . ?
C52A C40 C53B 137.4(9) . . ?
C53C C40 C53B 30.2(8) . . ?
C53A C40 C53B 32.4(8) . . ?
C54C C40 C53B 131.0(8) . . ?
C52B C40 C53B 109.6(8) . . ?
C54A C40 C53B 73.2(9) . . ?
C54B C40 C37 114.0(5) . . ?
C52C C40 C37 110.3(8) . . ?
C52A C40 C37 111.8(8) . . ?
C53C C40 C37 108.5(7) . . ?
C53A C40 C37 114.2(7) . . ?
C54C C40 C37 108.3(6) . . ?
C52B C40 C37 106.3(5) . . ?
C54A C40 C37 108.8(6) . . ?
C53B C40 C37 109.3(5) . . ?
C6 C41 C35 110.4(2) . . ?
O2 C42 O1 123.2(3) . . ?
O2 C42 C1 123.4(3) . . ?
O1 C42 C1 113.2(2) . . ?
C42 O1 Pd1 115.25(18) . 3_665 ?
O4 C43 O5 123.5(3) . . ?
O4 C43 C23 123.9(3) . . ?
O5 C43 C23 112.4(2) . . ?
C43 O5 Pd1 116.15(18) . . ?
N1 Pd1 N2 179.14(11) . . ?
N1 Pd1 O5 90.69(10) . . ?
N2 Pd1 O5 88.53(10) . . ?
N1 Pd1 O1 91.70(10) . 3_665 ?
N2 Pd1 O1 89.04(10) . 3_665 ?
O5 Pd1 O1 173.67(8) . 3_665 ?
N1 C45 C44 179.0(4) . . ?
C45 N1 Pd1 177.8(3) . . ?
N2 C47 C46 179.5(4) . . ?
C47 N2 Pd1 177.7(3) . . ?
N3 C49 C48 179.2(6) . . ?
N4 C51 C50 179.0(5) . . ?
N5 C56 C55 176.1(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -5.9(4) . . . . ?
C42 C1 C2 C3 166.1(3) . . . . ?
C6 C1 C2 C11 167.3(3) . . . . ?
C42 C1 C2 C11 -20.8(5) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C11 C2 C3 C4 -174.8(3) . . . . ?
C2 C3 C4 C5 5.0(5) . . . . ?
C2 C3 C4 C7 -173.9(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C7 C4 C5 C6 177.0(3) . . . . ?
C2 C1 C6 C5 8.7(4) . . . . ?
C42 C1 C6 C5 -163.3(3) . . . . ?
C2 C1 C6 C41 -168.6(3) . . . . ?
C42 C1 C6 C41 19.4(4) . . . . ?
C4 C5 C6 C1 -4.9(5) . . . . ?
C4 C5 C6 C41 172.7(3) . . . . ?
C3 C4 C7 C8 -17.2(5) . . . . ?
C5 C4 C7 C8 164.0(4) . . . . ?
C3 C4 C7 C9 99.2(4) . . . . ?
C5 C4 C7 C9 -79.6(4) . . . . ?
C3 C4 C7 C10 -139.6(4) . . . . ?
C5 C4 C7 C10 41.5(5) . . . . ?
C3 C2 C11 C17 76.1(3) . . . . ?
C1 C2 C11 C17 -97.2(3) . . . . ?
O3 C12 C13 C14 179.9(3) . . . . ?
C17 C12 C13 C14 0.9(4) . . . . ?
O3 C12 C13 C22 -3.4(4) . . . . ?
C17 C12 C13 C22 177.6(3) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C22 C13 C14 C15 -175.5(3) . . . . ?
C13 C14 C15 C16 -2.4(5) . . . . ?
C13 C14 C15 C18 179.4(3) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C18 C15 C16 C17 179.4(3) . . . . ?
C15 C16 C17 C12 1.1(4) . . . . ?
C15 C16 C17 C11 178.3(3) . . . . ?
O3 C12 C17 C16 178.8(3) . . . . ?
C13 C12 C17 C16 -2.1(4) . . . . ?
O3 C12 C17 C11 1.6(4) . . . . ?
C13 C12 C17 C11 -179.4(3) . . . . ?
C2 C11 C17 C16 -90.0(3) . . . . ?
C2 C11 C17 C12 87.1(3) . . . . ?
C14 C15 C18 C20 117.0(4) . . . . ?
C16 C15 C18 C20 -61.2(5) . . . . ?
C14 C15 C18 C19 -119.2(4) . . . . ?
C16 C15 C18 C19 62.5(5) . . . . ?
C14 C15 C18 C21 -3.5(5) . . . . ?
C16 C15 C18 C21 178.3(4) . . . . ?
C14 C13 C22 C28 88.1(3) . . . . ?
C12 C13 C22 C28 -88.6(3) . . . . ?
C28 C23 C24 C25 -6.2(5) . . . . ?
C43 C23 C24 C25 165.5(3) . . . . ?
C28 C23 C24 C33 166.9(3) . . . . ?
C43 C23 C24 C33 -21.4(5) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C33 C24 C25 C26 -172.1(3) . . . . ?
C24 C25 C26 C27 2.9(5) . . . . ?
C24 C25 C26 C29 -175.5(3) . . . . ?
C25 C26 C27 C28 -2.5(5) . . . . ?
C29 C26 C27 C28 175.9(3) . . . . ?
C26 C27 C28 C23 -2.2(5) . . . . ?
C26 C27 C28 C22 175.2(3) . . . . ?
C24 C23 C28 C27 6.6(5) . . . . ?
C43 C23 C28 C27 -165.3(3) . . . . ?
C24 C23 C28 C22 -170.6(3) . . . . ?
C43 C23 C28 C22 17.5(5) . . . . ?
C13 C22 C28 C27 -74.8(3) . . . . ?
C13 C22 C28 C23 102.5(3) . . . . ?
C27 C26 C29 C30 135.1(4) . . . . ?
C25 C26 C29 C30 -46.6(5) . . . . ?
C27 C26 C29 C31 -105.0(5) . . . . ?
C25 C26 C29 C31 73.3(5) . . . . ?
C27 C26 C29 C32 17.2(6) . . . . ?
C25 C26 C29 C32 -164.5(4) . . . . ?
C25 C24 C33 C39 75.4(3) . . . . ?
C23 C24 C33 C39 -97.8(3) . . . . ?
O6 C34 C35 C36 -179.7(3) . . . . ?
C39 C34 C35 C36 2.0(4) . . . . ?
O6 C34 C35 C41 -3.0(4) . . . . ?
C39 C34 C35 C41 178.7(3) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C41 C35 C36 C37 -177.1(3) . . . . ?
C35 C36 C37 C38 -1.6(5) . . . . ?
C35 C36 C37 C40 179.4(3) . . . . ?
C36 C37 C38 C39 1.8(5) . . . . ?
C40 C37 C38 C39 -179.2(3) . . . . ?
C37 C38 C39 C34 -0.1(5) . . . . ?
C37 C38 C39 C33 175.0(3) . . . . ?
O6 C34 C39 C38 179.7(3) . . . . ?
C35 C34 C39 C38 -1.8(4) . . . . ?
O6 C34 C39 C33 4.5(4) . . . . ?
C35 C34 C39 C33 -177.0(3) . . . . ?
C24 C33 C39 C38 -87.4(3) . . . . ?
C24 C33 C39 C34 87.7(3) . . . . ?
C38 C37 C40 C54B 166.6(7) . . . . ?
C36 C37 C40 C54B -14.5(7) . . . . ?
C38 C37 C40 C52C -50.7(9) . . . . ?
C36 C37 C40 C52C 128.3(8) . . . . ?
C38 C37 C40 C52A -122.8(11) . . . . ?
C36 C37 C40 C52A 56.1(11) . . . . ?
C38 C37 C40 C53C 77.8(10) . . . . ?
C36 C37 C40 C53C -103.3(10) . . . . ?
C38 C37 C40 C53A 11.2(10) . . . . ?
C36 C37 C40 C53A -169.9(9) . . . . ?
C38 C37 C40 C54C -166.2(8) . . . . ?
C36 C37 C40 C54C 12.8(8) . . . . ?
C38 C37 C40 C52B -72.5(6) . . . . ?
C36 C37 C40 C52B 106.4(6) . . . . ?
C38 C37 C40 C54A 124.0(8) . . . . ?
C36 C37 C40 C54A -57.1(9) . . . . ?
C38 C37 C40 C53B 45.8(8) . . . . ?
C36 C37 C40 C53B -135.3(7) . . . . ?
C1 C6 C41 C35 100.4(3) . . . . ?
C5 C6 C41 C35 -77.0(4) . . . . ?
C34 C35 C41 C6 -91.9(3) . . . . ?
C36 C35 C41 C6 84.8(3) . . . . ?
C6 C1 C42 O2 -46.2(4) . . . . ?
C2 C1 C42 O2 141.9(3) . . . . ?
C6 C1 C42 O1 128.6(3) . . . . ?
C2 C1 C42 O1 -43.3(4) . . . . ?
O2 C42 O1 Pd1 -0.7(4) . . . 3_665 ?
C1 C42 O1 Pd1 -175.54(18) . . . 3_665 ?
C28 C23 C43 O4 -48.5(4) . . . . ?
C24 C23 C43 O4 139.7(3) . . . . ?
C28 C23 C43 O5 126.3(3) . . . . ?
C24 C23 C43 O5 -45.5(4) . . . . ?
O4 C43 O5 Pd1 2.1(4) . . . . ?
C23 C43 O5 Pd1 -172.73(19) . . . . ?
C43 O5 Pd1 N1 -71.7(2) . . . . ?
C43 O5 Pd1 N2 108.7(2) . . . . ?
C43 O5 Pd1 O1 176.1(7) . . . 3_665 ?
C44 C45 N1 Pd1 -16(25) . . . . ?
N2 Pd1 N1 C45 97(10) . . . . ?
O5 Pd1 N1 C45 72(7) . . . . ?
O1 Pd1 N1 C45 -114(7) 3_665 . . . ?
C46 C47 N2 Pd1 86(74) . . . . ?
N1 Pd1 N2 C47 54(12) . . . . ?
O5 Pd1 N2 C47 79(7) . . . . ?
O1 Pd1 N2 C47 -95(7) 3_665 . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.165
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.115
_chemical_absolute_configuration ?
