Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Dr Masumi Asakawa'
_publ_contact_author_address     
;
Nanoarchitectonics Research Center
National Institute of Advanced Industrial Science and Technology
Tsukuba Central 5, 1-1-1 Higashi
Tsukuba
Ibaraki
305-8565
JAPAN
;

_publ_contact_author_email       MASUMI-ASAKAWA@AIST.GO.JP

_publ_section_title              
;
Synthesis and characterisation of macrocyclic
palladium(II)-sodium(I) complexes: generation of an unusual
metal-mediated electron delocalization
;
loop_
_publ_author_name
'Masumi Asakawa'
'Midori Goto'
'Shim Sung Lee'
'Toshimi Shimizu'
'Il Yoon'

data_2
_database_code_depnum_ccdc_archive 'CCDC 226722'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H74 Cl8 N4 Na2 O26 Pd2'
_chemical_formula_weight         1941.72

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.6945(7)
_cell_length_b                   24.8174(13)
_cell_length_c                   23.0266(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3220(10)
_cell_angle_gamma                90.00
_cell_volume                     7819.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    60494
_cell_measurement_theta_min      1.64
_cell_measurement_theta_max      28.46

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3944
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8374
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      183(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60494
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         28.46
_reflns_number_total             19553
_reflns_number_gt                9002
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         19553
_refine_ls_number_parameters     1018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2723
_refine_ls_wR_factor_gt          0.2176
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.38862(4) 0.53208(3) 0.49596(3) 0.03505(18) Uani 1 1 d . . .
Pd2 Pd 0.12724(4) 0.51038(3) 0.47952(3) 0.03445(17) Uani 1 1 d . . .
Cl1 Cl 0.19978(19) 0.29565(11) 0.64500(10) 0.0612(6) Uani 1 1 d . . .
Cl2 Cl 0.6850(3) 0.1447(3) 0.72454(17) 0.155(2) Uani 1 1 d . . .
Cl3 Cl 0.7539(12) 0.8316(5) 0.5405(5) 0.428(11) Uani 1 1 d . . .
Cl4 Cl 0.7998(4) 0.7930(2) 0.6530(2) 0.148(2) Uani 1 1 d . . .
Cl5 Cl 0.1725(3) 1.11770(15) 0.66618(14) 0.0920(10) Uani 1 1 d . . .
Cl6 Cl 0.3809(3) 1.13479(14) 0.65618(14) 0.0887(10) Uani 1 1 d . . .
Cl7 Cl 0.9048(3) -0.0132(3) 0.6356(2) 0.194(3) Uani 1 1 d . . .
Cl8 Cl 0.7022(4) -0.0209(4) 0.6130(3) 0.260(5) Uani 1 1 d . . .
Na1 Na 0.3725(2) 0.77302(14) 0.56585(14) 0.0473(8) Uani 1 1 d . . .
Na2 Na 0.22652(18) 0.64456(10) 0.51352(10) 0.0230(6) Uani 1 1 d . . .
O1W O 0.2052(4) 0.7492(3) 0.5514(3) 0.0562(17) Uani 1 1 d . . .
O2W O 0.4132(5) 0.6851(3) 0.5418(3) 0.0606(18) Uani 1 1 d . . .
O1 O 0.4083(4) 0.6020(2) 0.4549(2) 0.0403(13) Uani 1 1 d . . .
O2 O 0.4580(4) 0.6953(2) 0.4178(2) 0.0490(15) Uani 1 1 d . . .
O3 O 0.4454(4) 0.7982(2) 0.4785(3) 0.0508(15) Uani 1 1 d . . .
O4 O 0.3240(5) 0.8677(3) 0.5339(3) 0.0568(16) Uani 1 1 d . . .
O5 O 0.3830(5) 0.8500(3) 0.6405(3) 0.0547(16) Uani 1 1 d . . .
O6 O 0.4468(4) 0.7485(2) 0.6573(2) 0.0468(14) Uani 1 1 d . . .
O7 O 0.4774(4) 0.6338(2) 0.6533(2) 0.0399(13) Uani 1 1 d . . .
O8 O 0.4168(4) 0.5730(2) 0.5691(2) 0.0355(12) Uani 1 1 d . . .
O9 O 0.1527(4) 0.5777(2) 0.4370(2) 0.0408(13) Uani 1 1 d . . .
O10 O 0.1956(6) 0.6716(3) 0.3980(4) 0.076(2) Uani 1 1 d . . .
O11 O 0.0959(6) 0.7658(3) 0.4345(3) 0.078(2) Uani 1 1 d . . .
O12 O 0.0486(7) 0.8452(4) 0.5139(3) 0.097(3) Uani 1 1 d . . .
O13 O 0.0933(5) 0.8383(2) 0.6242(3) 0.0557(16) Uani 1 1 d . . .
O14 O 0.1603(4) 0.7409(2) 0.6727(2) 0.0417(13) Uani 1 1 d . . .
O15 O 0.2066(4) 0.6218(2) 0.6297(2) 0.0395(13) Uani 1 1 d . . .
O16 O 0.1587(4) 0.5537(2) 0.5502(2) 0.0355(12) Uani 1 1 d . . .
O17 O 0.2653(7) 0.3400(4) 0.6565(5) 0.121(4) Uani 1 1 d . . .
O18 O 0.2189(8) 0.2553(4) 0.6860(3) 0.111(4) Uani 1 1 d . . .
O19 O 0.2146(6) 0.2742(3) 0.5886(3) 0.076(2) Uani 1 1 d . . .
O20 O 0.1023(6) 0.3149(3) 0.6494(3) 0.080(2) Uani 1 1 d . . .
O21 O 0.7115(12) 0.1394(8) 0.6701(5) 0.219(9) Uani 1 1 d . . .
O22 O 0.7076(13) 0.1025(8) 0.7570(6) 0.221(9) Uani 1 1 d . . .
O23 O 0.7366(12) 0.1858(9) 0.7518(6) 0.205(8) Uani 1 1 d . . .
O24 O 0.5922(12) 0.1523(15) 0.7255(8) 0.41(2) Uani 1 1 d . . .
N1 N 0.3655(5) 0.4631(3) 0.5344(3) 0.0412(16) Uani 1 1 d . . .
N2 N 0.3601(4) 0.4911(3) 0.4242(3) 0.0369(15) Uani 1 1 d . . .
N3 N 0.0992(5) 0.4440(3) 0.5212(3) 0.0376(15) Uani 1 1 d . . .
N4 N 0.0979(4) 0.4668(3) 0.4101(3) 0.0387(16) Uani 1 1 d . . .
C1 C 0.3400(5) 0.4214(3) 0.4937(4) 0.043(2) Uani 1 1 d . . .
C2 C 0.3206(6) 0.3680(4) 0.5089(5) 0.053(2) Uani 1 1 d . . .
H2 H 0.3284 0.3565 0.5487 0.063 Uiso 1 1 calc R . .
C3 C 0.2900(6) 0.3317(4) 0.4659(5) 0.059(3) Uani 1 1 d . . .
H3 H 0.2720 0.2956 0.4763 0.070 Uiso 1 1 calc R . .
C4 C 0.2852(6) 0.3472(4) 0.4084(5) 0.059(3) Uani 1 1 d . . .
H4 H 0.2655 0.3215 0.3791 0.071 Uiso 1 1 calc R . .
C5 C 0.3085(6) 0.3994(4) 0.3920(4) 0.051(2) Uani 1 1 d . . .
H5 H 0.3053 0.4097 0.3518 0.061 Uiso 1 1 calc R . .
C6 C 0.3366(5) 0.4367(4) 0.4350(4) 0.050(2) Uani 1 1 d . . .
C7 C 0.3633(6) 0.5115(4) 0.3720(4) 0.045(2) Uani 1 1 d . . .
H7 H 0.3482 0.4875 0.3402 0.054 Uiso 1 1 calc R . .
C8 C 0.3867(5) 0.5654(4) 0.3570(4) 0.042(2) Uani 1 1 d . . .
C9 C 0.3906(6) 0.5775(4) 0.2976(4) 0.046(2) Uani 1 1 d . . .
H9 H 0.3758 0.5494 0.2699 0.056 Uiso 1 1 calc R . .
C10 C 0.4141(7) 0.6264(5) 0.2777(4) 0.063(3) Uani 1 1 d . . .
H10 H 0.4137 0.6330 0.2366 0.075 Uiso 1 1 calc R . .
C11 C 0.4391(7) 0.6676(4) 0.3167(4) 0.053(2) Uani 1 1 d . . .
H11 H 0.4582 0.7024 0.3029 0.063 Uiso 1 1 calc R . .
C12 C 0.4359(6) 0.6575(4) 0.3758(4) 0.044(2) Uani 1 1 d . . .
C13 C 0.4092(5) 0.6070(4) 0.3985(4) 0.0406(19) Uani 1 1 d . . .
C14 C 0.5099(6) 0.7424(4) 0.4012(4) 0.050(2) Uani 1 1 d . . .
H14A H 0.4709 0.7635 0.3741 0.060 Uiso 1 1 calc R . .
H14B H 0.5696 0.7327 0.3835 0.060 Uiso 1 1 calc R . .
C15 C 0.5313(6) 0.7740(4) 0.4572(4) 0.051(2) Uani 1 1 d . . .
H15A H 0.5592 0.7503 0.4863 0.061 Uiso 1 1 calc R . .
H15B H 0.5784 0.8016 0.4500 0.061 Uiso 1 1 calc R . .
C16 C 0.4211(8) 0.8479(4) 0.4526(4) 0.062(3) Uani 1 1 d . . .
H16A H 0.4186 0.8445 0.4111 0.074 Uiso 1 1 calc R . .
H16B H 0.4694 0.8745 0.4635 0.074 Uiso 1 1 calc R . .
C17 C 0.3232(8) 0.8645(5) 0.4733(4) 0.066(3) Uani 1 1 d . . .
H17A H 0.3057 0.8989 0.4570 0.079 Uiso 1 1 calc R . .
H17B H 0.2749 0.8388 0.4601 0.079 Uiso 1 1 calc R . .
C18 C 0.3702(7) 0.9099(4) 0.5613(4) 0.054(2) Uani 1 1 d . . .
C19 C 0.3855(9) 0.9599(4) 0.5375(5) 0.072(3) Uani 1 1 d . . .
H19 H 0.3672 0.9664 0.4974 0.086 Uiso 1 1 calc R . .
C20 C 0.4269(10) 1.0009(5) 0.5710(7) 0.090(4) Uani 1 1 d . . .
H20 H 0.4350 1.0360 0.5544 0.108 Uiso 1 1 calc R . .
C21 C 0.4560(10) 0.9915(5) 0.6268(7) 0.080(4) Uani 1 1 d . . .
H21 H 0.4853 1.0203 0.6492 0.096 Uiso 1 1 calc R . .
C22 C 0.4450(8) 0.9420(4) 0.6525(5) 0.064(3) Uani 1 1 d . . .
H22 H 0.4683 0.9358 0.6918 0.077 Uiso 1 1 calc R . .
C23 C 0.3994(7) 0.9009(4) 0.6204(4) 0.054(2) Uani 1 1 d . . .
C24 C 0.4270(8) 0.8358(4) 0.6959(4) 0.057(2) Uani 1 1 d . . .
H24A H 0.3986 0.8564 0.7262 0.069 Uiso 1 1 calc R . .
H24B H 0.4960 0.8428 0.6967 0.069 Uiso 1 1 calc R . .
C25 C 0.4087(7) 0.7792(4) 0.7039(4) 0.057(2) Uani 1 1 d . . .
H25A H 0.4389 0.7676 0.7401 0.069 Uiso 1 1 calc R . .
H25B H 0.3396 0.7732 0.7055 0.069 Uiso 1 1 calc R . .
C26 C 0.5364(6) 0.7225(4) 0.6711(4) 0.052(2) Uani 1 1 d . . .
H26A H 0.5743 0.7443 0.6980 0.063 Uiso 1 1 calc R . .
H26B H 0.5725 0.7188 0.6365 0.063 Uiso 1 1 calc R . .
C27 C 0.5212(6) 0.6674(4) 0.6975(4) 0.048(2) Uani 1 1 d . . .
H27A H 0.5826 0.6525 0.7111 0.058 Uiso 1 1 calc R . .
H27B H 0.4793 0.6700 0.7298 0.058 Uiso 1 1 calc R . .
C28 C 0.4538(6) 0.5823(4) 0.6691(4) 0.042(2) Uani 1 1 d . . .
C29 C 0.4597(6) 0.5621(4) 0.7235(4) 0.047(2) Uani 1 1 d . . .
H29 H 0.4866 0.5841 0.7545 0.056 Uiso 1 1 calc R . .
C30 C 0.4267(7) 0.5086(4) 0.7363(4) 0.054(2) Uani 1 1 d . . .
H30 H 0.4276 0.4956 0.7756 0.065 Uiso 1 1 calc R . .
C31 C 0.3946(6) 0.4773(4) 0.6921(4) 0.047(2) Uani 1 1 d . . .
H31 H 0.3728 0.4414 0.7002 0.057 Uiso 1 1 calc R . .
C32 C 0.3918(5) 0.4960(3) 0.6325(4) 0.0404(19) Uani 1 1 d . . .
C33 C 0.4187(5) 0.5496(3) 0.6206(4) 0.0391(19) Uani 1 1 d . . .
C34 C 0.3667(6) 0.4574(3) 0.5903(4) 0.043(2) Uani 1 1 d . . .
H34 H 0.3481 0.4227 0.6044 0.052 Uiso 1 1 calc R . .
C35 C 0.0720(5) 0.4002(3) 0.4839(4) 0.0370(18) Uani 1 1 d . . .
C36 C 0.0444(6) 0.3502(3) 0.5016(4) 0.049(2) Uani 1 1 d . . .
H36 H 0.0409 0.3423 0.5422 0.059 Uiso 1 1 calc R . .
C37 C 0.0212(7) 0.3099(4) 0.4600(5) 0.059(3) Uani 1 1 d . . .
H37 H 0.0028 0.2745 0.4722 0.071 Uiso 1 1 calc R . .
C38 C 0.0252(7) 0.3220(4) 0.4014(5) 0.057(2) Uani 1 1 d . . .
H38 H 0.0104 0.2945 0.3730 0.068 Uiso 1 1 calc R . .
C39 C 0.0497(6) 0.3720(4) 0.3836(4) 0.052(2) Uani 1 1 d . . .
H39 H 0.0518 0.3798 0.3428 0.063 Uiso 1 1 calc R . .
C40 C 0.0719(5) 0.4119(3) 0.4241(4) 0.042(2) Uani 1 1 d . . .
C41 C 0.1034(6) 0.4845(4) 0.3574(4) 0.048(2) Uani 1 1 d . . .
H41 H 0.0908 0.4591 0.3265 0.058 Uiso 1 1 calc R . .
C42 C 0.1265(6) 0.5386(4) 0.3412(4) 0.047(2) Uani 1 1 d . . .
C43 C 0.1280(6) 0.5499(5) 0.2800(4) 0.059(3) Uani 1 1 d . . .
H43 H 0.1146 0.5211 0.2531 0.070 Uiso 1 1 calc R . .
C44 C 0.1474(7) 0.5992(6) 0.2588(5) 0.074(4) Uani 1 1 d . . .
H44 H 0.1458 0.6050 0.2175 0.088 Uiso 1 1 calc R . .
C45 C 0.1695(8) 0.6416(5) 0.2964(5) 0.071(3) Uani 1 1 d . . .
H45 H 0.1839 0.6766 0.2812 0.085 Uiso 1 1 calc R . .
C46 C 0.1709(7) 0.6331(5) 0.3564(5) 0.063(3) Uani 1 1 d . . .
C47 C 0.1487(6) 0.5811(4) 0.3798(4) 0.046(2) Uani 1 1 d . . .
C48 C 0.2155(10) 0.7271(5) 0.3829(8) 0.116(6) Uani 1 1 d . . .
H48A H 0.2608 0.7417 0.4116 0.139 Uiso 1 1 calc R . .
H48B H 0.2469 0.7275 0.3463 0.139 Uiso 1 1 calc R . .
C49 C 0.1359(12) 0.7601(5) 0.3786(8) 0.117(6) Uani 1 1 d . . .
H49A H 0.0878 0.7450 0.3518 0.140 Uiso 1 1 calc R . .
H49B H 0.1546 0.7947 0.3643 0.140 Uiso 1 1 calc R . .
C50 C 0.0129(14) 0.8010(6) 0.4287(6) 0.122(6) Uani 1 1 d . . .
H50A H -0.0026 0.8058 0.3880 0.146 Uiso 1 1 calc R . .
H50B H -0.0417 0.7830 0.4450 0.146 Uiso 1 1 calc R . .
C51 C 0.0205(15) 0.8466(9) 0.4515(6) 0.155(9) Uani 1 1 d . . .
H51A H -0.0410 0.8650 0.4464 0.186 Uiso 1 1 calc R . .
H51B H 0.0684 0.8670 0.4315 0.186 Uiso 1 1 calc R . .
C52 C 0.0824(9) 0.8921(5) 0.5396(6) 0.078(3) Uani 1 1 d . . .
C53 C 0.0921(11) 0.9415(7) 0.5109(6) 0.098(5) Uani 1 1 d . . .
H53 H 0.0739 0.9452 0.4703 0.118 Uiso 1 1 calc R . .
C54 C 0.1283(14) 0.9840(7) 0.5423(11) 0.128(8) Uani 1 1 d . . .
H54 H 0.1340 1.0181 0.5230 0.154 Uiso 1 1 calc R . .
C55 C 0.1561(11) 0.9812(6) 0.5982(10) 0.105(5) Uani 1 1 d . . .
H55 H 0.1827 1.0122 0.6182 0.125 Uiso 1 1 calc R . .
C56 C 0.1461(8) 0.9321(4) 0.6275(6) 0.077(3) Uani 1 1 d . . .
H56 H 0.1661 0.9292 0.6678 0.093 Uiso 1 1 calc R . .
C57 C 0.1074(8) 0.8879(4) 0.5984(5) 0.063(3) Uani 1 1 d . . .
C58 C 0.1240(7) 0.8341(4) 0.6841(4) 0.052(2) Uani 1 1 d . . .
H58A H 0.0898 0.8599 0.7068 0.062 Uiso 1 1 calc R . .
H58B H 0.1928 0.8411 0.6888 0.062 Uiso 1 1 calc R . .
C59 C 0.1023(7) 0.7785(4) 0.7039(4) 0.050(2) Uani 1 1 d . . .
H59A H 0.1170 0.7754 0.7449 0.060 Uiso 1 1 calc R . .
H59B H 0.0341 0.7708 0.6969 0.060 Uiso 1 1 calc R . .
C60 C 0.1742(6) 0.6916(4) 0.7030(4) 0.045(2) Uani 1 1 d . . .
H60A H 0.1134 0.6724 0.7039 0.055 Uiso 1 1 calc R . .
H60B H 0.1967 0.6985 0.7423 0.055 Uiso 1 1 calc R . .
C61 C 0.2493(6) 0.6579(4) 0.6722(4) 0.048(2) Uani 1 1 d . . .
H61A H 0.2937 0.6816 0.6534 0.058 Uiso 1 1 calc R . .
H61B H 0.2865 0.6373 0.7006 0.058 Uiso 1 1 calc R . .
C62 C 0.1800(5) 0.5716(3) 0.6487(4) 0.0408(19) Uani 1 1 d . . .
C63 C 0.1749(6) 0.5559(4) 0.7062(4) 0.046(2) Uani 1 1 d . . .
H63 H 0.1884 0.5816 0.7366 0.055 Uiso 1 1 calc R . .
C64 C 0.1509(7) 0.5042(4) 0.7201(4) 0.049(2) Uani 1 1 d . . .
H64 H 0.1488 0.4941 0.7602 0.059 Uiso 1 1 calc R . .
C65 C 0.1300(6) 0.4671(4) 0.6788(4) 0.047(2) Uani 1 1 d . . .
H65 H 0.1157 0.4308 0.6900 0.056 Uiso 1 1 calc R . .
C66 C 0.1289(5) 0.4814(3) 0.6178(3) 0.0345(17) Uani 1 1 d . . .
C67 C 0.1541(5) 0.5348(3) 0.6029(4) 0.0360(18) Uani 1 1 d . . .
C68 C 0.1035(5) 0.4399(3) 0.5780(4) 0.0368(18) Uani 1 1 d . . .
H68 H 0.0878 0.4054 0.5941 0.044 Uiso 1 1 calc R . .
C69 C 0.8368(15) 0.8308(11) 0.5940(8) 0.187(11) Uani 1 1 d . . .
H69A H 0.8498 0.8671 0.6065 0.224 Uiso 1 1 calc R . .
H69B H 0.8964 0.8160 0.5802 0.224 Uiso 1 1 calc R . .
C70 C 0.2634(9) 1.1400(5) 0.6224(5) 0.082(4) Uani 1 1 d . . .
H70A H 0.2511 1.1770 0.6122 0.098 Uiso 1 1 calc R . .
H70B H 0.2615 1.1193 0.5872 0.098 Uiso 1 1 calc R . .
C71 C 0.7917(16) 0.0104(12) 0.6543(8) 0.212(13) Uani 1 1 d . . .
H71A H 0.7823 0.0034 0.6947 0.255 Uiso 1 1 calc R . .
H71B H 0.7883 0.0486 0.6481 0.255 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0256(3) 0.0393(4) 0.0403(3) -0.0016(3) 0.0018(2) 0.0026(3)
Pd2 0.0270(3) 0.0365(3) 0.0400(3) 0.0015(3) 0.0027(2) 0.0062(3)
Cl1 0.0641(16) 0.0679(17) 0.0507(13) 0.0057(12) -0.0094(11) 0.0130(13)
Cl2 0.094(3) 0.300(8) 0.067(2) 0.069(4) -0.018(2) -0.057(4)
Cl3 0.60(2) 0.331(14) 0.330(13) 0.021(11) -0.328(16) -0.124(14)
Cl4 0.128(4) 0.153(4) 0.166(4) -0.074(4) 0.028(3) -0.049(3)
Cl5 0.097(2) 0.104(3) 0.0739(19) 0.0211(18) -0.0070(16) -0.0228(19)
Cl6 0.098(2) 0.089(2) 0.081(2) 0.0164(17) 0.0271(18) 0.0088(18)
Cl7 0.082(3) 0.406(10) 0.095(3) 0.059(4) -0.004(2) 0.013(4)
Cl8 0.099(4) 0.461(13) 0.217(7) 0.205(8) -0.030(4) -0.043(6)
Na1 0.054(2) 0.047(2) 0.0409(17) -0.0009(15) 0.0009(15) 0.0015(16)
Na2 0.0287(14) 0.0157(13) 0.0252(13) -0.0076(10) 0.0077(11) -0.0070(10)
O1W 0.046(4) 0.059(4) 0.065(4) 0.008(3) 0.018(3) 0.005(3)
O2W 0.091(5) 0.047(4) 0.044(3) 0.003(3) 0.006(3) 0.019(4)
O1 0.047(3) 0.041(3) 0.033(3) 0.002(2) 0.001(2) 0.001(3)
O2 0.053(4) 0.055(4) 0.039(3) 0.005(3) 0.007(3) -0.010(3)
O3 0.058(4) 0.041(3) 0.054(4) 0.009(3) 0.007(3) 0.000(3)
O4 0.058(4) 0.058(4) 0.055(4) -0.001(3) 0.003(3) 0.006(3)
O5 0.064(4) 0.048(4) 0.051(4) 0.000(3) -0.003(3) 0.006(3)
O6 0.052(4) 0.049(4) 0.039(3) -0.008(3) 0.001(3) 0.011(3)
O7 0.040(3) 0.042(3) 0.037(3) -0.004(3) -0.002(2) -0.001(3)
O8 0.035(3) 0.038(3) 0.033(3) 0.000(2) 0.005(2) 0.001(2)
O9 0.048(3) 0.032(3) 0.042(3) 0.010(3) 0.007(3) 0.006(3)
O10 0.095(6) 0.040(4) 0.095(6) 0.013(4) 0.044(5) 0.016(4)
O11 0.101(6) 0.077(5) 0.057(4) 0.000(4) 0.022(4) 0.020(5)
O12 0.136(8) 0.105(7) 0.049(4) -0.006(4) -0.011(5) 0.061(6)
O13 0.066(4) 0.043(4) 0.057(4) -0.009(3) -0.002(3) 0.008(3)
O14 0.043(3) 0.041(3) 0.042(3) -0.004(3) 0.002(2) 0.006(3)
O15 0.045(3) 0.037(3) 0.037(3) -0.006(3) 0.005(2) 0.000(3)
O16 0.034(3) 0.040(3) 0.033(3) 0.001(2) 0.002(2) 0.002(2)
O17 0.104(7) 0.127(8) 0.133(8) -0.042(7) 0.000(6) -0.039(6)
O18 0.170(10) 0.106(7) 0.059(5) 0.017(5) 0.003(5) 0.071(7)
O19 0.090(6) 0.088(6) 0.049(4) -0.005(4) -0.003(4) 0.005(4)
O20 0.070(5) 0.087(6) 0.082(5) 0.016(4) 0.001(4) 0.022(4)
O21 0.241(17) 0.34(2) 0.079(8) 0.073(11) -0.006(9) -0.126(16)
O22 0.26(2) 0.30(2) 0.096(9) 0.090(12) -0.001(10) -0.085(17)
O23 0.152(13) 0.32(2) 0.137(11) -0.024(14) -0.050(10) 0.010(14)
O24 0.082(11) 0.93(7) 0.212(18) 0.16(3) -0.036(11) -0.07(2)
N1 0.032(3) 0.038(4) 0.054(4) 0.007(3) 0.004(3) 0.014(3)
N2 0.025(3) 0.039(4) 0.048(4) -0.008(3) 0.005(3) 0.003(3)
N3 0.039(4) 0.031(4) 0.042(4) 0.001(3) -0.006(3) 0.010(3)
N4 0.023(3) 0.048(4) 0.044(4) -0.003(3) -0.005(3) 0.009(3)
C1 0.022(4) 0.041(5) 0.064(6) -0.014(4) 0.002(4) 0.002(3)
C2 0.037(5) 0.038(5) 0.083(7) -0.004(5) 0.003(4) 0.005(4)
C3 0.037(5) 0.042(5) 0.097(8) -0.009(6) 0.001(5) 0.006(4)
C4 0.036(5) 0.050(6) 0.089(8) -0.015(6) -0.001(5) 0.004(4)
C5 0.029(4) 0.056(6) 0.067(6) -0.023(5) 0.003(4) 0.003(4)
C6 0.016(4) 0.064(6) 0.070(6) 0.001(5) 0.013(4) 0.009(4)
C7 0.034(4) 0.056(6) 0.043(5) -0.012(4) -0.003(4) 0.014(4)
C8 0.027(4) 0.053(6) 0.045(5) -0.003(4) -0.007(3) 0.007(4)
C9 0.040(5) 0.060(6) 0.040(5) -0.012(4) 0.003(4) 0.006(4)
C10 0.048(6) 0.103(9) 0.038(5) 0.000(6) 0.004(4) 0.011(6)
C11 0.053(6) 0.066(6) 0.039(5) 0.001(5) 0.008(4) 0.005(5)
C12 0.035(4) 0.055(6) 0.044(5) -0.007(4) 0.007(4) 0.004(4)
C13 0.027(4) 0.049(5) 0.046(5) 0.004(4) 0.007(3) 0.006(4)
C14 0.041(5) 0.059(6) 0.050(5) 0.007(5) 0.010(4) -0.003(4)
C15 0.041(5) 0.050(6) 0.061(6) 0.014(5) 0.007(4) -0.008(4)
C16 0.078(7) 0.056(6) 0.051(6) 0.003(5) 0.000(5) 0.002(5)
C17 0.071(7) 0.066(7) 0.061(7) 0.015(5) 0.001(5) 0.016(6)
C18 0.051(5) 0.049(6) 0.064(6) -0.003(5) 0.021(5) 0.002(4)
C19 0.091(8) 0.060(7) 0.066(7) 0.009(6) 0.028(6) -0.006(6)
C20 0.099(10) 0.040(7) 0.133(13) 0.001(7) 0.048(10) -0.011(6)
C21 0.090(9) 0.048(7) 0.103(10) -0.007(7) 0.033(8) -0.004(6)
C22 0.066(7) 0.053(6) 0.074(7) -0.017(6) 0.008(5) 0.009(5)
C23 0.051(5) 0.039(5) 0.072(7) -0.002(5) 0.016(5) 0.002(4)
C24 0.063(6) 0.054(6) 0.055(6) -0.010(5) 0.000(5) -0.004(5)
C25 0.056(6) 0.069(7) 0.048(5) -0.009(5) 0.001(4) 0.004(5)
C26 0.035(5) 0.055(6) 0.066(6) -0.004(5) 0.000(4) -0.004(4)
C27 0.040(5) 0.056(6) 0.047(5) 0.000(4) -0.003(4) 0.002(4)
C28 0.031(4) 0.053(6) 0.041(5) 0.003(4) 0.002(3) 0.006(4)
C29 0.042(5) 0.056(6) 0.043(5) -0.004(4) -0.005(4) 0.009(4)
C30 0.054(6) 0.052(6) 0.057(6) 0.015(5) 0.008(5) 0.007(5)
C31 0.043(5) 0.046(5) 0.053(5) 0.008(4) 0.011(4) 0.002(4)
C32 0.024(4) 0.049(5) 0.048(5) 0.006(4) 0.003(3) 0.007(3)
C33 0.021(4) 0.038(5) 0.058(5) 0.003(4) 0.006(3) 0.001(3)
C34 0.028(4) 0.040(5) 0.061(6) 0.010(4) 0.002(4) 0.006(3)
C35 0.022(4) 0.032(4) 0.056(5) 0.002(4) -0.006(3) 0.000(3)
C36 0.044(5) 0.040(5) 0.063(6) 0.004(4) -0.011(4) 0.001(4)
C37 0.050(6) 0.037(5) 0.088(8) -0.009(5) -0.021(5) -0.011(4)
C38 0.049(5) 0.052(6) 0.068(7) -0.017(5) -0.016(5) -0.001(5)
C39 0.038(5) 0.061(6) 0.058(6) -0.013(5) -0.006(4) -0.008(4)
C40 0.020(4) 0.041(5) 0.067(6) 0.004(4) 0.006(4) 0.003(3)
C41 0.033(4) 0.067(6) 0.044(5) -0.003(5) -0.003(4) 0.007(4)
C42 0.030(4) 0.067(7) 0.042(5) 0.008(5) 0.004(4) 0.009(4)
C43 0.039(5) 0.094(8) 0.043(5) 0.006(5) 0.001(4) 0.007(5)
C44 0.041(5) 0.119(11) 0.062(7) 0.047(7) 0.010(5) 0.016(6)
C45 0.068(7) 0.068(7) 0.079(8) 0.034(7) 0.030(6) 0.023(6)
C46 0.047(5) 0.066(7) 0.077(7) 0.034(6) 0.024(5) 0.028(5)
C47 0.029(4) 0.055(6) 0.054(5) 0.007(5) 0.010(4) 0.017(4)
C48 0.101(10) 0.069(9) 0.185(16) 0.055(10) 0.087(11) 0.017(8)
C49 0.141(14) 0.055(8) 0.160(15) 0.023(9) 0.062(12) 0.017(9)
C50 0.175(16) 0.105(12) 0.080(9) -0.030(9) -0.059(10) 0.059(12)
C51 0.21(2) 0.179(19) 0.074(10) -0.013(11) -0.045(11) 0.127(17)
C52 0.082(8) 0.058(7) 0.096(9) -0.011(7) 0.024(7) 0.028(6)
C53 0.109(11) 0.099(11) 0.088(9) 0.036(9) 0.036(8) 0.055(9)
C54 0.125(15) 0.077(11) 0.19(2) 0.039(14) 0.066(15) 0.045(11)
C55 0.080(10) 0.063(9) 0.173(17) 0.016(10) 0.039(11) 0.004(7)
C56 0.070(7) 0.050(7) 0.113(10) -0.005(7) 0.022(7) 0.014(6)
C57 0.065(7) 0.050(6) 0.074(7) 0.001(6) 0.020(6) 0.017(5)
C58 0.052(5) 0.042(5) 0.061(6) -0.017(5) 0.001(4) -0.006(4)
C59 0.048(5) 0.061(6) 0.042(5) -0.021(4) 0.002(4) 0.009(4)
C60 0.036(4) 0.054(6) 0.047(5) -0.006(4) 0.002(4) -0.007(4)
C61 0.036(4) 0.051(5) 0.057(5) -0.002(4) 0.001(4) 0.002(4)
C62 0.027(4) 0.045(5) 0.051(5) -0.002(4) 0.007(3) 0.005(4)
C63 0.046(5) 0.052(6) 0.039(5) -0.010(4) 0.002(4) -0.001(4)
C64 0.053(5) 0.061(6) 0.033(4) 0.006(4) 0.001(4) -0.005(5)
C65 0.046(5) 0.050(5) 0.045(5) 0.016(4) 0.004(4) 0.003(4)
C66 0.031(4) 0.034(5) 0.038(4) 0.007(3) -0.001(3) 0.005(3)
C67 0.020(3) 0.038(4) 0.050(5) 0.007(4) 0.005(3) 0.011(3)
C68 0.022(4) 0.035(4) 0.054(5) 0.003(4) 0.004(3) -0.003(3)
C69 0.148(18) 0.29(3) 0.123(15) 0.044(18) -0.030(13) -0.085(19)
C70 0.104(10) 0.084(9) 0.057(6) 0.017(6) 0.005(6) -0.021(7)
C71 0.16(2) 0.38(4) 0.099(14) 0.081(19) 0.016(13) 0.10(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 1.958(7) . ?
Pd1 N2 1.966(7) . ?
Pd1 O8 1.991(5) . ?
Pd1 O1 2.000(5) . ?
Pd1 Na2 3.600(3) . ?
Pd2 N3 1.952(7) . ?
Pd2 N4 1.958(7) . ?
Pd2 O9 1.975(5) . ?
Pd2 O16 1.984(5) . ?
Pd2 Na2 3.669(2) . ?
Cl1 O18 1.395(8) . ?
Cl1 O19 1.425(7) . ?
Cl1 O20 1.426(8) . ?
Cl1 O17 1.437(9) . ?
Cl2 O24 1.285(18) . ?
Cl2 O22 1.316(17) . ?
Cl2 O21 1.327(13) . ?
Cl2 O23 1.378(19) . ?
Cl3 C69 1.641(19) . ?
Cl4 C69 1.744(19) . ?
Cl5 C70 1.725(11) . ?
Cl6 C70 1.763(13) . ?
Cl7 C71 1.73(2) . ?
Cl8 C71 1.71(3) . ?
Na1 O2W 2.325(7) . ?
Na1 O3 2.366(6) . ?
Na1 O1W 2.376(7) . ?
Na1 O6 2.381(7) . ?
Na1 O4 2.542(7) . ?
Na1 O5 2.569(7) . ?
Na1 Na2 3.926(4) . ?
Na2 O16 2.593(6) . ?
Na2 O9 2.596(6) . ?
Na2 O15 2.758(6) . ?
Na2 O1W 2.758(7) . ?
Na2 O10 2.759(8) . ?
Na2 O2W 2.799(8) . ?
O1 C13 1.306(9) . ?
O2 C12 1.373(10) . ?
O2 C14 1.426(10) . ?
O3 C16 1.405(11) . ?
O3 C15 1.425(10) . ?
O4 C18 1.365(11) . ?
O4 C17 1.396(11) . ?
O5 C23 1.368(11) . ?
O5 C24 1.434(11) . ?
O6 C26 1.411(10) . ?
O6 C25 1.432(10) . ?
O7 C28 1.371(10) . ?
O7 C27 1.428(10) . ?
O8 C33 1.318(9) . ?
O9 C47 1.317(10) . ?
O10 C46 1.385(13) . ?
O10 C48 1.450(13) . ?
O11 C49 1.425(15) . ?
O11 C50 1.436(16) . ?
O12 C52 1.379(15) . ?
O12 C51 1.473(15) . ?
O13 C57 1.384(12) . ?
O13 C58 1.429(11) . ?
O14 C60 1.416(10) . ?
O14 C59 1.438(9) . ?
O15 C62 1.374(10) . ?
O15 C61 1.433(10) . ?
O16 C67 1.304(9) . ?
N1 C34 1.294(11) . ?
N1 C1 1.429(11) . ?
N2 C7 1.308(11) . ?
N2 C6 1.410(11) . ?
N3 C68 1.312(10) . ?
N3 C35 1.424(10) . ?
N4 C41 1.296(11) . ?
N4 C40 1.449(11) . ?
C1 C2 1.400(12) . ?
C1 C6 1.404(13) . ?
C2 C3 1.391(13) . ?
C3 C4 1.378(14) . ?
C4 C5 1.390(14) . ?
C5 C6 1.398(13) . ?
C7 C8 1.419(13) . ?
C8 C9 1.403(12) . ?
C8 C13 1.432(12) . ?
C9 C10 1.340(14) . ?
C10 C11 1.396(14) . ?
C11 C12 1.385(12) . ?
C12 C13 1.412(12) . ?
C14 C15 1.527(13) . ?
C16 C17 1.498(14) . ?
C18 C19 1.375(14) . ?
C18 C23 1.421(14) . ?
C19 C20 1.385(17) . ?
C20 C21 1.351(19) . ?
C21 C22 1.376(15) . ?
C22 C23 1.391(14) . ?
C24 C25 1.440(13) . ?
C26 C27 1.515(12) . ?
C28 C29 1.349(12) . ?
C28 C33 1.447(12) . ?
C29 C30 1.437(13) . ?
C30 C31 1.341(13) . ?
C31 C32 1.450(12) . ?
C32 C34 1.397(12) . ?
C32 C33 1.410(12) . ?
C35 C36 1.365(11) . ?
C35 C40 1.409(12) . ?
C36 C37 1.411(12) . ?
C37 C38 1.387(14) . ?
C38 C39 1.352(13) . ?
C39 C40 1.386(12) . ?
C41 C42 1.432(13) . ?
C42 C47 1.405(13) . ?
C42 C43 1.437(12) . ?
C43 C44 1.347(15) . ?
C44 C45 1.388(16) . ?
C45 C46 1.396(15) . ?
C46 C47 1.438(13) . ?
C48 C49 1.363(18) . ?
C50 C51 1.25(2) . ?
C52 C57 1.388(16) . ?
C52 C53 1.401(18) . ?
C53 C54 1.36(2) . ?
C54 C55 1.33(2) . ?
C55 C56 1.402(18) . ?
C56 C57 1.379(15) . ?
C58 C59 1.486(13) . ?
C60 C61 1.523(12) . ?
C62 C63 1.385(12) . ?
C62 C67 1.430(11) . ?
C63 C64 1.366(13) . ?
C64 C65 1.344(13) . ?
C65 C66 1.450(11) . ?
C66 C68 1.413(11) . ?
C66 C67 1.415(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 84.1(3) . . ?
N1 Pd1 O8 95.3(3) . . ?
N2 Pd1 O8 179.4(3) . . ?
N1 Pd1 O1 178.0(3) . . ?
N2 Pd1 O1 94.5(3) . . ?
O8 Pd1 O1 86.1(2) . . ?
N1 Pd1 Na2 121.01(19) . . ?
N2 Pd1 Na2 113.17(19) . . ?
O8 Pd1 Na2 66.99(15) . . ?
O1 Pd1 Na2 58.38(16) . . ?
N3 Pd2 N4 84.1(3) . . ?
N3 Pd2 O9 178.8(3) . . ?
N4 Pd2 O9 95.5(3) . . ?
N3 Pd2 O16 95.5(2) . . ?
N4 Pd2 O16 179.1(2) . . ?
O9 Pd2 O16 84.9(2) . . ?
N3 Pd2 Na2 137.7(2) . . ?
N4 Pd2 Na2 137.5(2) . . ?
O9 Pd2 Na2 42.84(17) . . ?
O16 Pd2 Na2 42.83(15) . . ?
O18 Cl1 O19 108.6(5) . . ?
O18 Cl1 O20 110.1(5) . . ?
O19 Cl1 O20 111.0(5) . . ?
O18 Cl1 O17 109.1(7) . . ?
O19 Cl1 O17 110.0(6) . . ?
O20 Cl1 O17 108.0(6) . . ?
O24 Cl2 O22 108.4(15) . . ?
O24 Cl2 O21 109.8(12) . . ?
O22 Cl2 O21 113.0(13) . . ?
O24 Cl2 O23 112.0(19) . . ?
O22 Cl2 O23 103.1(10) . . ?
O21 Cl2 O23 110.4(10) . . ?
O2W Na1 O3 86.0(2) . . ?
O2W Na1 O1W 88.4(3) . . ?
O3 Na1 O1W 112.6(2) . . ?
O2W Na1 O6 82.7(2) . . ?
O3 Na1 O6 129.7(3) . . ?
O1W Na1 O6 115.8(2) . . ?
O2W Na1 O4 149.4(2) . . ?
O3 Na1 O4 67.9(2) . . ?
O1W Na1 O4 87.2(2) . . ?
O6 Na1 O4 126.1(2) . . ?
O2W Na1 O5 148.2(3) . . ?
O3 Na1 O5 111.0(2) . . ?
O1W Na1 O5 107.9(2) . . ?
O6 Na1 O5 65.7(2) . . ?
O4 Na1 O5 60.9(2) . . ?
O2W Na1 Na2 44.7(2) . . ?
O3 Na1 Na2 100.39(18) . . ?
O1W Na1 Na2 43.87(17) . . ?
O6 Na1 Na2 104.96(18) . . ?
O4 Na1 Na2 122.55(19) . . ?
O5 Na1 Na2 145.38(19) . . ?
O16 Na2 O9 62.02(17) . . ?
O16 Na2 O15 56.98(16) . . ?
O9 Na2 O15 118.47(18) . . ?
O16 Na2 O1W 132.20(18) . . ?
O9 Na2 O1W 140.6(2) . . ?
O15 Na2 O1W 82.57(18) . . ?
O16 Na2 O10 118.8(2) . . ?
O9 Na2 O10 57.3(2) . . ?
O15 Na2 O10 165.3(2) . . ?
O1W Na2 O10 93.5(2) . . ?
O16 Na2 O2W 124.95(19) . . ?
O9 Na2 O2W 135.60(19) . . ?
O15 Na2 O2W 88.48(18) . . ?
O1W Na2 O2W 72.27(18) . . ?
O10 Na2 O2W 103.9(2) . . ?
O16 Na2 Pd1 66.00(12) . . ?
O9 Na2 Pd1 69.71(13) . . ?
O15 Na2 Pd1 92.05(13) . . ?
O1W Na2 Pd1 147.05(16) . . ?
O10 Na2 Pd1 98.71(15) . . ?
O2W Na2 Pd1 75.12(14) . . ?
O16 Na2 Pd2 31.35(11) . . ?
O9 Na2 Pd2 31.16(12) . . ?
O15 Na2 Pd2 88.33(13) . . ?
O1W Na2 Pd2 151.50(15) . . ?
O10 Na2 Pd2 88.49(17) . . ?
O2W Na2 Pd2 134.65(15) . . ?
Pd1 Na2 Pd2 59.81(4) . . ?
O16 Na2 Na1 142.25(15) . . ?
O9 Na2 Na1 155.07(15) . . ?
O15 Na2 Na1 86.43(13) . . ?
O1W Na2 Na1 36.64(14) . . ?
O10 Na2 Na1 98.92(18) . . ?
O2W Na2 Na1 35.72(13) . . ?
Pd1 Na2 Na1 110.83(8) . . ?
Pd2 Na2 Na1 169.11(9) . . ?
Na1 O1W Na2 99.5(2) . . ?
Na1 O2W Na2 99.6(3) . . ?
C13 O1 Pd1 124.0(5) . . ?
C12 O2 C14 118.0(6) . . ?
C16 O3 C15 114.1(7) . . ?
C16 O3 Na1 119.4(5) . . ?
C15 O3 Na1 124.4(5) . . ?
C18 O4 C17 119.4(8) . . ?
C18 O4 Na1 117.7(6) . . ?
C17 O4 Na1 103.1(6) . . ?
C23 O5 C24 117.2(8) . . ?
C23 O5 Na1 117.9(6) . . ?
C24 O5 Na1 115.1(5) . . ?
C26 O6 C25 114.5(7) . . ?
C26 O6 Na1 130.8(5) . . ?
C25 O6 Na1 111.8(5) . . ?
C28 O7 C27 116.9(6) . . ?
C33 O8 Pd1 122.1(5) . . ?
C47 O9 Pd2 123.2(6) . . ?
C47 O9 Na2 129.6(5) . . ?
Pd2 O9 Na2 106.0(2) . . ?
C46 O10 C48 122.1(10) . . ?
C46 O10 Na2 121.6(5) . . ?
C48 O10 Na2 116.1(9) . . ?
C49 O11 C50 108.0(11) . . ?
C52 O12 C51 117.9(13) . . ?
C57 O13 C58 116.0(8) . . ?
C60 O14 C59 112.4(6) . . ?
C62 O15 C61 117.0(6) . . ?
C62 O15 Na2 122.2(5) . . ?
C61 O15 Na2 118.7(5) . . ?
C67 O16 Pd2 123.4(5) . . ?
C67 O16 Na2 130.3(5) . . ?
Pd2 O16 Na2 105.8(2) . . ?
C34 N1 C1 124.4(7) . . ?
C34 N1 Pd1 123.3(6) . . ?
C1 N1 Pd1 112.2(5) . . ?
C7 N2 C6 123.3(8) . . ?
C7 N2 Pd1 124.0(6) . . ?
C6 N2 Pd1 112.7(6) . . ?
C68 N3 C35 122.7(7) . . ?
C68 N3 Pd2 123.7(6) . . ?
C35 N3 Pd2 113.6(5) . . ?
C41 N4 C40 123.4(8) . . ?
C41 N4 Pd2 124.1(6) . . ?
C40 N4 Pd2 112.5(5) . . ?
C2 C1 C6 119.9(9) . . ?
C2 C1 N1 124.5(9) . . ?
C6 C1 N1 115.6(8) . . ?
C3 C2 C1 119.4(10) . . ?
C4 C3 C2 120.2(10) . . ?
C3 C4 C5 121.4(10) . . ?
C4 C5 C6 119.0(10) . . ?
C5 C6 C1 120.0(9) . . ?
C5 C6 N2 124.5(9) . . ?
C1 C6 N2 115.5(8) . . ?
N2 C7 C8 127.2(8) . . ?
C9 C8 C7 117.1(8) . . ?
C9 C8 C13 118.7(8) . . ?
C7 C8 C13 124.2(8) . . ?
C10 C9 C8 123.1(9) . . ?
C9 C10 C11 120.0(9) . . ?
C12 C11 C10 118.7(9) . . ?
O2 C12 C11 123.5(8) . . ?
O2 C12 C13 113.5(7) . . ?
C11 C12 C13 123.0(9) . . ?
O1 C13 C12 117.7(8) . . ?
O1 C13 C8 125.8(8) . . ?
C12 C13 C8 116.4(7) . . ?
O2 C14 C15 106.1(7) . . ?
O3 C15 C14 111.9(7) . . ?
O3 C16 C17 107.8(8) . . ?
O4 C17 C16 111.3(8) . . ?
O4 C18 C19 125.6(10) . . ?
O4 C18 C23 115.4(8) . . ?
C19 C18 C23 118.9(10) . . ?
C18 C19 C20 120.4(12) . . ?
C21 C20 C19 120.1(11) . . ?
C20 C21 C22 121.9(12) . . ?
C21 C22 C23 118.8(11) . . ?
O5 C23 C22 125.1(10) . . ?
O5 C23 C18 115.1(9) . . ?
C22 C23 C18 119.7(9) . . ?
O5 C24 C25 106.5(8) . . ?
O6 C25 C24 110.7(8) . . ?
O6 C26 C27 111.8(7) . . ?
O7 C27 C26 107.6(7) . . ?
C29 C28 O7 125.9(8) . . ?
C29 C28 C33 121.0(8) . . ?
O7 C28 C33 113.1(7) . . ?
C28 C29 C30 121.7(9) . . ?
C31 C30 C29 118.4(9) . . ?
C30 C31 C32 121.9(8) . . ?
C34 C32 C33 124.8(8) . . ?
C34 C32 C31 115.8(8) . . ?
C33 C32 C31 119.3(8) . . ?
O8 C33 C32 126.4(8) . . ?
O8 C33 C28 116.2(7) . . ?
C32 C33 C28 117.4(8) . . ?
N1 C34 C32 127.6(8) . . ?
C36 C35 C40 119.3(8) . . ?
C36 C35 N3 125.8(8) . . ?
C40 C35 N3 114.9(7) . . ?
C35 C36 C37 120.0(9) . . ?
C38 C37 C36 119.4(9) . . ?
C39 C38 C37 120.9(9) . . ?
C38 C39 C40 120.2(9) . . ?
C39 C40 C35 120.2(8) . . ?
C39 C40 N4 125.0(8) . . ?
C35 C40 N4 114.8(7) . . ?
N4 C41 C42 125.6(9) . . ?
C47 C42 C41 125.7(8) . . ?
C47 C42 C43 117.5(9) . . ?
C41 C42 C43 116.8(9) . . ?
C44 C43 C42 123.0(11) . . ?
C43 C44 C45 120.1(10) . . ?
C44 C45 C46 119.8(10) . . ?
O10 C46 C45 125.1(10) . . ?
O10 C46 C47 114.1(9) . . ?
C45 C46 C47 120.8(12) . . ?
O9 C47 C42 125.8(8) . . ?
O9 C47 C46 115.6(9) . . ?
C42 C47 C46 118.7(9) . . ?
C49 C48 O10 115.5(11) . . ?
C48 C49 O11 109.3(14) . . ?
C51 C50 O11 117.4(15) . . ?
C50 C51 O12 113.6(15) . . ?
O12 C52 C57 114.9(11) . . ?
O12 C52 C53 124.9(14) . . ?
C57 C52 C53 120.2(13) . . ?
C54 C53 C52 117.8(15) . . ?
C55 C54 C53 123.9(17) . . ?
C54 C55 C56 118.8(18) . . ?
C57 C56 C55 120.1(14) . . ?
C56 C57 O13 123.8(11) . . ?
C56 C57 C52 119.3(11) . . ?
O13 C57 C52 116.9(10) . . ?
O13 C58 C59 108.0(7) . . ?
O14 C59 C58 109.1(7) . . ?
O14 C60 C61 109.0(7) . . ?
O15 C61 C60 113.4(7) . . ?
O15 C62 C63 125.7(8) . . ?
O15 C62 C67 113.9(7) . . ?
C63 C62 C67 120.4(8) . . ?
C64 C63 C62 120.6(8) . . ?
C65 C64 C63 121.6(8) . . ?
C64 C65 C66 120.8(8) . . ?
C68 C66 C67 125.6(7) . . ?
C68 C66 C65 116.3(7) . . ?
C67 C66 C65 118.1(8) . . ?
O16 C67 C66 125.7(8) . . ?
O16 C67 C62 115.9(7) . . ?
C66 C67 C62 118.3(7) . . ?
N3 C68 C66 126.1(7) . . ?
Cl3 C69 Cl4 112.1(12) . . ?
Cl5 C70 Cl6 112.7(6) . . ?
Cl8 C71 Cl7 109.8(15) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.46
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.140
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.189

data_3 #(new refinement)
_database_code_depnum_ccdc_archive 'CCDC 226723'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H41 N3 Na O9 Pd'
_chemical_formula_weight         825.14

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'
Na Na 0.0362 0.0249 '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

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

_cell_length_a                   11.3041(9)
_cell_length_b                   12.1883(10)
_cell_length_c                   15.3961(13)
_cell_angle_alpha                73.037(2)
_cell_angle_beta                 80.723(2)
_cell_angle_gamma                67.275(2)
_cell_volume                     1868.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    14609
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      28.45

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             850
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8048
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      183(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14609
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         28.45
_reflns_number_total             9298
_reflns_number_gt                8457
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0633P)^2^+0.7325P] where P=(Fo^2^+2Fc^2^)/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         9298
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Pd Pd -0.022913(13) 0.776364(13) 0.527470(9) 0.02652(6) Uani 1 1 d . . .
Na Na 0.32063(17) 0.70962(18) 0.60218(13) 0.0911(5) Uani 1 1 d . . .
O1 O 0.03890(14) 0.82030(14) 0.62180(10) 0.0309(3) Uani 1 1 d . . .
O2 O 0.14679(16) 0.84398(15) 0.74538(12) 0.0376(4) Uani 1 1 d . . .
O3 O 0.29793(19) 0.64432(17) 0.89560(13) 0.0472(4) Uani 1 1 d . . .
O4 O 0.34710(18) 0.42638(17) 1.03533(13) 0.0456(4) Uani 1 1 d . . .
O5 O 0.48847(16) 0.21329(17) 0.99491(11) 0.0428(4) Uani 1 1 d . . .
O6 O 0.46560(18) 0.32230(18) 0.75387(11) 0.0432(4) Uani 1 1 d . . .
O7 O 0.35453(14) 0.45676(14) 0.57869(10) 0.0335(3) Uani 1 1 d . . .
O8 O 0.13386(15) 0.62508(14) 0.54652(10) 0.0331(3) Uani 1 1 d . . .
O9 O 0.0192(6) 0.8663(10) 1.0535(7) 0.305(6) Uani 1 1 d . . .
N1 N -0.08572(17) 0.73761(17) 0.43307(12) 0.0301(4) Uani 1 1 d . . .
N2 N -0.17699(16) 0.92567(16) 0.50497(11) 0.0279(3) Uani 1 1 d . . .
C1 C -0.0200(2) 0.6463(2) 0.39675(15) 0.0343(4) Uani 1 1 d . . .
H1 H -0.0588 0.6379 0.3492 0.041 Uiso 1 1 calc R . .
C2 C -0.2074(2) 0.8255(2) 0.40275(14) 0.0315(4) Uani 1 1 d . . .
N3 N 0.0721(6) 0.3803(5) 0.8135(3) 0.0877(17) Uani 0.733(6) 1 d P A 1
N3' N 0.0489(13) 0.4789(13) 0.9405(10) 0.084(4) Uani 0.267(6) 1 d P A 2
C3 C -0.2787(2) 0.8161(2) 0.34062(16) 0.0398(5) Uani 1 1 d . . .
H3 H -0.2464 0.7467 0.3146 0.048 Uiso 1 1 calc R . .
C4 C -0.3958(2) 0.9075(2) 0.31725(17) 0.0424(5) Uani 1 1 d . . .
H4 H -0.4447 0.9014 0.2745 0.051 Uiso 1 1 calc R . .
C5 C -0.4441(2) 1.0087(3) 0.35473(18) 0.0451(6) Uani 1 1 d . . .
H5 H -0.5259 1.0714 0.3379 0.054 Uiso 1 1 calc R . .
C6 C -0.3742(2) 1.0188(2) 0.41620(17) 0.0412(5) Uani 1 1 d . . .
H6 H -0.4072 1.0888 0.4416 0.049 Uiso 1 1 calc R . .
C7 C -0.2559(2) 0.9270(2) 0.44115(14) 0.0312(4) Uani 1 1 d . . .
C8 C -0.2026(2) 1.0165(2) 0.54146(14) 0.0313(4) Uani 1 1 d . . .
H8 H -0.2772 1.0878 0.5218 0.038 Uiso 1 1 calc R . .
C9 C -0.1309(2) 1.02088(19) 0.60791(14) 0.0292(4) Uani 1 1 d . . .
C10 C -0.1812(2) 1.1301(2) 0.63974(16) 0.0356(5) Uani 1 1 d . . .
H10 H -0.2562 1.1961 0.6137 0.043 Uiso 1 1 calc R . .
C11 C -0.1248(2) 1.1423(2) 0.70622(17) 0.0389(5) Uani 1 1 d . . .
H11 H -0.1612 1.2157 0.7275 0.047 Uiso 1 1 calc R . .
C12 C -0.0131(2) 1.0474(2) 0.74403(16) 0.0365(5) Uani 1 1 d . . .
H12 H 0.0267 1.0565 0.7907 0.044 Uiso 1 1 calc R . .
C13 C 0.0389(2) 0.94171(19) 0.71400(14) 0.0309(4) Uani 1 1 d . . .
C14 C -0.01809(19) 0.92436(18) 0.64499(13) 0.0271(4) Uani 1 1 d . . .
C15 C 0.2208(2) 0.8582(2) 0.80592(16) 0.0384(5) Uani 1 1 d . . .
H15A H 0.1693 0.8759 0.8596 0.046 Uiso 1 1 calc R . .
H15B H 0.2507 0.9246 0.7768 0.046 Uiso 1 1 calc R . .
C16 C 0.3337(2) 0.7384(3) 0.83058(18) 0.0450(6) Uani 1 1 d . . .
H16A H 0.3706 0.7110 0.7765 0.054 Uiso 1 1 calc R . .
H16B H 0.3981 0.7525 0.8549 0.054 Uiso 1 1 calc R . .
C17 C 0.3129(3) 0.6388(2) 0.98662(18) 0.0458(6) Uani 1 1 d . . .
H17A H 0.2652 0.7176 0.9989 0.055 Uiso 1 1 calc R . .
H17B H 0.4019 0.6187 0.9952 0.055 Uiso 1 1 calc R . .
C18 C 0.2661(3) 0.5437(3) 1.0512(2) 0.0480(6) Uani 1 1 d . . .
H18A H 0.2706 0.5440 1.1129 0.058 Uiso 1 1 calc R . .
H18B H 0.1785 0.5606 1.0409 0.058 Uiso 1 1 calc R . .
C19 C 0.3271(2) 0.3246(2) 1.09101(15) 0.0363(5) Uani 1 1 d . . .
C20 C 0.2405(2) 0.3238(3) 1.16685(16) 0.0436(5) Uani 1 1 d . . .
H20 H 0.1874 0.3994 1.1823 0.052 Uiso 1 1 calc R . .
C21 C 0.2317(3) 0.2133(3) 1.21964(17) 0.0485(6) Uani 1 1 d . . .
H21 H 0.1723 0.2130 1.2718 0.058 Uiso 1 1 calc R . .
C22 C 0.3065(3) 0.1044(3) 1.19838(18) 0.0497(6) Uani 1 1 d . . .
H22 H 0.2999 0.0284 1.2356 0.060 Uiso 1 1 calc R . .
C23 C 0.3916(3) 0.1048(2) 1.12285(17) 0.0440(5) Uani 1 1 d . . .
H23 H 0.4442 0.0287 1.1078 0.053 Uiso 1 1 calc R . .
C24 C 0.4013(2) 0.2140(2) 1.06906(14) 0.0355(5) Uani 1 1 d . . .
C25 C 0.4279(3) 0.2566(3) 0.90982(15) 0.0443(6) Uani 1 1 d . . .
H25A H 0.3433 0.3162 0.9151 0.053 Uiso 1 1 calc R . .
H25B H 0.4202 0.1893 0.8937 0.053 Uiso 1 1 calc R . .
C26 C 0.5081(3) 0.3134(3) 0.83813(16) 0.0466(6) Uani 1 1 d . . .
H26A H 0.4965 0.3933 0.8439 0.056 Uiso 1 1 calc R . .
H26B H 0.5975 0.2629 0.8431 0.056 Uiso 1 1 calc R . .
C27 C 0.5220(2) 0.3878(2) 0.67812(14) 0.0330(4) Uani 1 1 d . . .
H27A H 0.6138 0.3548 0.6808 0.040 Uiso 1 1 calc R . .
H27B H 0.4918 0.4729 0.6784 0.040 Uiso 1 1 calc R . .
C28 C 0.4846(2) 0.3750(2) 0.59340(14) 0.0320(4) Uani 1 1 d . . .
H28A H 0.5401 0.3959 0.5425 0.038 Uiso 1 1 calc R . .
H28B H 0.4916 0.2918 0.6006 0.038 Uiso 1 1 calc R . .
C29 C 0.2969(2) 0.45655(19) 0.50693(14) 0.0296(4) Uani 1 1 d . . .
C30 C 0.3509(2) 0.3768(2) 0.45177(15) 0.0365(5) Uani 1 1 d . . .
H30 H 0.4357 0.3162 0.4617 0.044 Uiso 1 1 calc R . .
C31 C 0.2814(3) 0.3845(2) 0.38081(17) 0.0430(5) Uani 1 1 d . . .
H31 H 0.3186 0.3287 0.3425 0.052 Uiso 1 1 calc R . .
C32 C 0.1616(2) 0.4709(2) 0.36649(17) 0.0416(5) Uani 1 1 d . . .
H32 H 0.1145 0.4737 0.3188 0.050 Uiso 1 1 calc R . .
C33 C 0.1041(2) 0.5575(2) 0.42053(15) 0.0331(4) Uani 1 1 d . . .
C34 C 0.1731(2) 0.55102(19) 0.49255(14) 0.0284(4) Uani 1 1 d . . .
C35 C -0.0583(4) 0.7972(5) 0.9632(3) 0.0866(13) Uani 1 1 d . . .
H35A H 0.0317 0.7554 0.9513 0.104 Uiso 1 1 calc R . .
H35B H -0.0969 0.8489 0.9072 0.104 Uiso 1 1 calc R . .
H35C H -0.0987 0.7379 0.9899 0.104 Uiso 1 1 calc R . .
C36 C -0.0739(6) 0.8677(8) 1.0219(5) 0.143(3) Uani 1 1 d . . .
C37 C -0.2078(7) 0.9453(7) 1.0439(6) 0.163(3) Uani 1 1 d . . .
H37A H -0.2065 0.9919 1.0842 0.196 Uiso 1 1 calc R . .
H37B H -0.2564 0.8937 1.0728 0.196 Uiso 1 1 calc R . .
H37C H -0.2467 1.0005 0.9889 0.196 Uiso 1 1 calc R . .
C38 C 0.1524(9) 0.5547(9) 0.7796(7) 0.068(3) Uani 0.733(6) 1 d P A 1
H38A H 0.0904 0.6268 0.7447 0.081 Uiso 0.733(6) 1 calc PR A 1
H38B H 0.2325 0.5339 0.7445 0.081 Uiso 0.733(6) 1 calc PR A 1
H38C H 0.1647 0.5706 0.8343 0.081 Uiso 0.733(6) 1 calc PR A 1
C39 C 0.1082(4) 0.4572(4) 0.8017(3) 0.0537(10) Uani 0.733(6) 1 d P A 1
C38' C 0.166(3) 0.540(3) 0.777(2) 0.104(13) Uani 0.267(6) 1 d P A 2
H38D H 0.2547 0.5211 0.7859 0.125 Uiso 0.267(6) 1 calc PR A 2
H38E H 0.1267 0.6266 0.7500 0.125 Uiso 0.267(6) 1 calc PR A 2
H38F H 0.1610 0.4948 0.7368 0.125 Uiso 0.267(6) 1 calc PR A 2
C39' C 0.0934(12) 0.5035(14) 0.8722(12) 0.072(4) Uani 0.267(6) 1 d P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd 0.02466(9) 0.02630(9) 0.02595(9) -0.00804(6) -0.00148(6) -0.00526(6)
Na 0.0756(10) 0.0887(12) 0.1040(13) -0.0312(10) 0.0011(9) -0.0216(9)
O1 0.0302(7) 0.0283(7) 0.0308(7) -0.0125(6) -0.0034(6) -0.0026(6)
O2 0.0360(8) 0.0344(8) 0.0415(8) -0.0150(7) -0.0126(7) -0.0036(7)
O3 0.0514(11) 0.0446(10) 0.0491(10) -0.0046(8) -0.0193(8) -0.0199(8)
O4 0.0426(9) 0.0398(9) 0.0485(10) -0.0085(8) 0.0083(7) -0.0148(8)
O5 0.0346(8) 0.0488(10) 0.0303(8) -0.0029(7) 0.0011(6) -0.0055(7)
O6 0.0507(10) 0.0563(11) 0.0274(7) -0.0085(7) 0.0015(7) -0.0274(9)
O7 0.0287(7) 0.0348(8) 0.0318(7) -0.0141(6) -0.0031(6) -0.0010(6)
O8 0.0318(7) 0.0315(8) 0.0317(7) -0.0137(6) -0.0061(6) -0.0009(6)
O9 0.144(5) 0.520(15) 0.417(13) -0.361(12) 0.017(6) -0.133(8)
N1 0.0299(9) 0.0295(9) 0.0293(8) -0.0070(7) -0.0036(7) -0.0084(7)
N2 0.0240(8) 0.0274(8) 0.0273(8) -0.0042(6) -0.0011(6) -0.0060(6)
C1 0.0377(11) 0.0355(11) 0.0329(10) -0.0142(9) -0.0050(8) -0.0115(9)
C2 0.0294(10) 0.0318(10) 0.0309(10) -0.0033(8) -0.0037(8) -0.0111(8)
N3 0.116(4) 0.091(4) 0.077(3) -0.017(3) -0.015(3) -0.059(3)
N3' 0.071(8) 0.087(10) 0.095(9) 0.001(7) -0.017(7) -0.043(7)
C3 0.0402(12) 0.0412(12) 0.0379(11) -0.0080(10) -0.0092(9) -0.0134(10)
C4 0.0412(13) 0.0452(13) 0.0416(12) -0.0037(10) -0.0148(10) -0.0167(11)
C5 0.0320(11) 0.0464(14) 0.0488(14) -0.0051(11) -0.0141(10) -0.0059(10)
C6 0.0329(11) 0.0394(12) 0.0460(13) -0.0126(10) -0.0068(9) -0.0043(9)
C7 0.0270(10) 0.0333(10) 0.0313(10) -0.0052(8) -0.0027(8) -0.0104(8)
C8 0.0264(9) 0.0279(10) 0.0325(10) -0.0055(8) -0.0005(8) -0.0040(8)
C9 0.0279(9) 0.0264(9) 0.0287(9) -0.0062(7) 0.0022(7) -0.0068(8)
C10 0.0327(11) 0.0273(10) 0.0405(11) -0.0101(9) -0.0001(9) -0.0036(8)
C11 0.0408(12) 0.0299(10) 0.0441(12) -0.0159(9) 0.0024(10) -0.0079(9)
C12 0.0398(12) 0.0333(11) 0.0381(11) -0.0142(9) -0.0016(9) -0.0113(9)
C13 0.0302(10) 0.0288(10) 0.0313(10) -0.0076(8) -0.0004(8) -0.0083(8)
C14 0.0272(9) 0.0250(9) 0.0272(9) -0.0079(7) 0.0031(7) -0.0082(7)
C15 0.0406(12) 0.0411(12) 0.0384(11) -0.0097(9) -0.0082(9) -0.0177(10)
C16 0.0352(12) 0.0526(15) 0.0462(13) -0.0085(11) -0.0106(10) -0.0141(11)
C17 0.0481(14) 0.0417(13) 0.0492(14) -0.0101(11) -0.0109(11) -0.0156(11)
C18 0.0446(14) 0.0430(14) 0.0534(15) -0.0149(12) 0.0005(11) -0.0118(11)
C19 0.0327(11) 0.0447(13) 0.0310(10) -0.0057(9) -0.0026(8) -0.0158(9)
C20 0.0410(13) 0.0584(15) 0.0355(11) -0.0179(11) 0.0061(10) -0.0208(12)
C21 0.0476(14) 0.0712(19) 0.0302(11) -0.0084(11) 0.0037(10) -0.0307(14)
C22 0.0491(15) 0.0565(16) 0.0390(12) 0.0032(11) -0.0034(11) -0.0248(13)
C23 0.0434(13) 0.0434(13) 0.0393(12) -0.0024(10) -0.0059(10) -0.0136(11)
C24 0.0292(10) 0.0448(12) 0.0270(9) -0.0034(9) -0.0037(8) -0.0107(9)
C25 0.0482(14) 0.0542(15) 0.0294(11) -0.0100(10) 0.0002(10) -0.0187(12)
C26 0.0504(15) 0.0627(17) 0.0290(11) -0.0069(11) -0.0014(10) -0.0264(13)
C27 0.0283(10) 0.0353(11) 0.0304(10) -0.0070(8) 0.0006(8) -0.0079(8)
C28 0.0272(10) 0.0314(10) 0.0307(10) -0.0087(8) 0.0007(8) -0.0038(8)
C29 0.0307(10) 0.0285(10) 0.0279(9) -0.0079(8) 0.0008(7) -0.0091(8)
C30 0.0344(11) 0.0348(11) 0.0367(11) -0.0151(9) 0.0015(9) -0.0057(9)
C31 0.0441(13) 0.0429(13) 0.0427(12) -0.0253(11) -0.0017(10) -0.0060(10)
C32 0.0429(13) 0.0437(13) 0.0403(12) -0.0218(10) -0.0059(10) -0.0080(10)
C33 0.0343(11) 0.0331(11) 0.0333(10) -0.0131(9) -0.0026(8) -0.0097(9)
C34 0.0304(10) 0.0265(9) 0.0275(9) -0.0091(7) 0.0008(7) -0.0088(8)
C35 0.055(2) 0.106(3) 0.087(3) -0.008(3) -0.0101(19) -0.026(2)
C36 0.093(4) 0.213(8) 0.195(7) -0.139(6) 0.018(4) -0.078(5)
C37 0.131(6) 0.194(8) 0.239(9) -0.144(7) 0.006(6) -0.078(6)
C38 0.076(5) 0.053(4) 0.076(6) 0.000(3) -0.028(4) -0.028(4)
C39 0.055(2) 0.055(2) 0.050(2) -0.0107(18) -0.0126(17) -0.0165(19)
C38' 0.098(17) 0.10(2) 0.059(14) -0.024(13) 0.027(12) 0.020(13)
C39' 0.044(6) 0.067(8) 0.096(11) 0.006(8) -0.026(7) -0.020(6)

_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
Pd N1 1.9575(18) . ?
Pd N2 1.9604(17) . ?
Pd O8 1.9884(15) . ?
Pd O1 1.9886(15) . ?
Na O1 2.943(2) . ?
Na O8 3.005(3) . ?
O1 C14 1.308(2) . ?
O2 C13 1.368(3) . ?
O2 C15 1.434(3) . ?
O3 C17 1.418(3) . ?
O3 C16 1.428(3) . ?
O4 C19 1.363(3) . ?
O4 C18 1.436(3) . ?
O5 C24 1.382(3) . ?
O5 C25 1.439(3) . ?
O6 C26 1.416(3) . ?
O6 C27 1.419(3) . ?
O7 C29 1.371(3) . ?
O7 C28 1.432(2) . ?
O8 C34 1.308(2) . ?
O9 C36 1.222(7) . ?
N1 C1 1.302(3) . ?
N1 C2 1.426(3) . ?
N2 C8 1.299(3) . ?
N2 C7 1.422(3) . ?
C1 C33 1.426(3) . ?
C2 C3 1.401(3) . ?
C2 C7 1.407(3) . ?
N3 C39 1.117(6) . ?
N3' C39' 1.10(2) . ?
C3 C4 1.380(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.395(3) . ?
C8 C9 1.428(3) . ?
C9 C14 1.421(3) . ?
C9 C10 1.429(3) . ?
C10 C11 1.359(3) . ?
C11 C12 1.410(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.430(3) . ?
C15 C16 1.516(4) . ?
C17 C18 1.498(4) . ?
C19 C24 1.392(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.387(4) . ?
C21 C22 1.371(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.382(3) . ?
C25 C26 1.496(3) . ?
C27 C28 1.501(3) . ?
C29 C30 1.376(3) . ?
C29 C34 1.428(3) . ?
C30 C31 1.407(3) . ?
C31 C32 1.361(4) . ?
C32 C33 1.427(3) . ?
C33 C34 1.423(3) . ?
C35 C36 1.367(7) . ?
C36 C37 1.488(9) . ?
C38 C39 1.396(9) . ?
C38' C39' 1.60(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd N2 83.67(8) . . ?
N1 Pd O8 94.99(7) . . ?
N2 Pd O8 178.36(6) . . ?
N1 Pd O1 178.53(6) . . ?
N2 Pd O1 95.07(7) . . ?
O8 Pd O1 86.26(6) . . ?
O1 Na O8 54.38(5) . . ?
C14 O1 Pd 123.61(13) . . ?
C14 O1 Na 121.52(13) . . ?
Pd O1 Na 104.36(7) . . ?
C13 O2 C15 117.64(18) . . ?
C17 O3 C16 113.1(2) . . ?
C19 O4 C18 117.68(19) . . ?
C24 O5 C25 112.62(18) . . ?
C26 O6 C27 113.12(18) . . ?
C29 O7 C28 117.97(16) . . ?
C34 O8 Pd 123.26(14) . . ?
C34 O8 Na 119.92(13) . . ?
Pd O8 Na 102.24(7) . . ?
C1 N1 C2 122.97(19) . . ?
C1 N1 Pd 123.85(16) . . ?
C2 N1 Pd 113.01(14) . . ?
C8 N2 C7 123.07(18) . . ?
C8 N2 Pd 123.89(15) . . ?
C7 N2 Pd 112.99(14) . . ?
N1 C1 C33 126.5(2) . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 N1 125.1(2) . . ?
C7 C2 N1 114.97(19) . . ?
C4 C3 C2 119.3(2) . . ?
C3 C4 C5 121.0(2) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C6 C7 119.9(2) . . ?
C6 C7 C2 119.8(2) . . ?
C6 C7 N2 125.1(2) . . ?
C2 C7 N2 115.14(19) . . ?
N2 C8 C9 126.6(2) . . ?
C14 C9 C8 124.68(19) . . ?
C14 C9 C10 119.3(2) . . ?
C8 C9 C10 115.96(19) . . ?
C11 C10 C9 121.3(2) . . ?
C10 C11 C12 120.2(2) . . ?
C13 C12 C11 120.0(2) . . ?
O2 C13 C12 125.2(2) . . ?
O2 C13 C14 113.17(18) . . ?
C12 C13 C14 121.6(2) . . ?
O1 C14 C9 125.89(19) . . ?
O1 C14 C13 116.59(18) . . ?
C9 C14 C13 117.52(18) . . ?
O2 C15 C16 107.35(19) . . ?
O3 C16 C15 112.5(2) . . ?
O3 C17 C18 110.2(2) . . ?
O4 C18 C17 107.5(2) . . ?
O4 C19 C24 115.7(2) . . ?
O4 C19 C20 125.3(2) . . ?
C24 C19 C20 119.0(2) . . ?
C21 C20 C19 119.7(3) . . ?
C22 C21 C20 120.9(2) . . ?
C21 C22 C23 119.6(3) . . ?
C24 C23 C22 120.4(3) . . ?
O5 C24 C23 120.0(2) . . ?
O5 C24 C19 119.6(2) . . ?
C23 C24 C19 120.4(2) . . ?
O5 C25 C26 108.6(2) . . ?
O6 C26 C25 105.9(2) . . ?
O6 C27 C28 107.83(18) . . ?
O7 C28 C27 107.40(16) . . ?
O7 C29 C30 124.9(2) . . ?
O7 C29 C34 113.04(17) . . ?
C30 C29 C34 122.0(2) . . ?
C29 C30 C31 119.7(2) . . ?
C32 C31 C30 120.1(2) . . ?
C31 C32 C33 121.7(2) . . ?
C34 C33 C1 124.70(19) . . ?
C34 C33 C32 118.9(2) . . ?
C1 C33 C32 116.4(2) . . ?
O8 C34 C33 125.72(19) . . ?
O8 C34 C29 116.74(18) . . ?
C33 C34 C29 117.53(18) . . ?
O9 C36 C35 120.5(7) . . ?
O9 C36 C37 122.5(6) . . ?
C35 C36 C37 117.0(5) . . ?
N3 C39 C38 175.4(6) . . ?
N3' C39' C38' 176(2) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.45
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.717
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.085