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

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_year                    ?
_journal_page_first              ?

_publ_requested_journal          'Dalton Transactions'

loop_
_publ_author_name
'Richard Puddephatt'
'Dana J. Eisler'

_publ_contact_author_name        'Richard Puddephatt '
_publ_contact_author_address     
;
Department of Chemistry
The University of Western Ontario
London
Ontario
N6A 5B7
CANADA
;

_publ_contact_author_email       'PUDD@UWO.CA '

_publ_section_title              
;
A Chiral [2]Catenane Self-Assembled From
meso-Macrocycles of Palladium(II)
;

data_ligand_rac-1
_database_code_depnum_ccdc_archive 'CCDC 249203'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 N4 O3'
_chemical_formula_weight         566.64

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'

_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                   9.966(2)
_cell_length_b                   30.966(6)
_cell_length_c                   10.167(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.65(3)
_cell_angle_gamma                90.00
_cell_volume                     2874.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9771
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20639
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.04
_reflns_number_total             5046
_reflns_number_gt                3501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.1119P)^2^+0.8377P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5046
_refine_ls_number_parameters     365
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.004
_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
C2 C 0.3701(3) 0.02267(11) -0.9184(3) 0.0567(8) Uani 1 1 d . . .
H2B H 0.3215 -0.0025 -0.9684 0.068 Uiso 1 1 calc R . .
C1 C 0.3979(3) 0.05667(11) -0.9910(3) 0.0518(8) Uani 1 1 d . . .
H1B H 0.3676 0.0542 -1.0919 0.062 Uiso 1 1 calc R . .
N1 N 0.4644(3) 0.09272(8) -0.9281(2) 0.0503(6) Uani 1 1 d . . .
C3 C 0.5093(3) 0.09488(9) -0.7851(3) 0.0424(7) Uani 1 1 d . . .
H3B H 0.5589 0.1202 -0.7378 0.051 Uiso 1 1 calc R . .
C4 C 0.4878(3) 0.06259(9) -0.7031(3) 0.0374(6) Uani 1 1 d . . .
C5 C 0.4140(3) 0.02583(10) -0.7723(3) 0.0493(7) Uani 1 1 d . . .
H5A H 0.3941 0.0032 -0.7196 0.059 Uiso 1 1 calc R . .
C6 C 0.5360(3) 0.06619(9) -0.5439(3) 0.0393(6) Uani 1 1 d . . .
O1 O 0.4674(2) 0.04826(7) -0.4829(2) 0.0532(5) Uani 1 1 d . . .
N2 N 0.6588(2) 0.08970(7) -0.4728(2) 0.0388(5) Uani 1 1 d . . .
H2A H 0.7084 0.0987 -0.5223 0.047 Uiso 1 1 calc R . .
C7 C 0.7137(3) 0.10088(8) -0.3257(3) 0.0357(6) Uani 1 1 d . . .
C8 C 0.6138(3) 0.10943(9) -0.2606(3) 0.0456(7) Uani 1 1 d . . .
H8A H 0.5114 0.1063 -0.3144 0.055 Uiso 1 1 calc R . .
C9 C 0.6660(3) 0.12214(10) -0.1212(3) 0.0499(7) Uani 1 1 d . . .
H9A H 0.5988 0.1270 -0.0779 0.060 Uiso 1 1 calc R . .
C10 C 0.8164(3) 0.12828(9) -0.0389(3) 0.0433(7) Uani 1 1 d . . .
C11 C 0.8715(4) 0.14298(10) 0.1053(3) 0.0530(8) Uani 1 1 d . . .
H11A H 0.8051 0.1492 0.1485 0.064 Uiso 1 1 calc R . .
C12 C 1.0169(4) 0.14836(11) 0.1824(3) 0.0612(9) Uani 1 1 d . . .
H12A H 1.0515 0.1588 0.2781 0.073 Uiso 1 1 calc R . .
C13 C 1.1166(4) 0.13850(11) 0.1212(3) 0.0576(8) Uani 1 1 d . . .
H13A H 1.2187 0.1420 0.1761 0.069 Uiso 1 1 calc R . .
C14 C 1.0681(3) 0.12386(9) -0.0170(3) 0.0473(7) Uani 1 1 d . . .
H14A H 1.1371 0.1169 -0.0565 0.057 Uiso 1 1 calc R . .
C15 C 0.9166(3) 0.11886(8) -0.1022(3) 0.0382(6) Uani 1 1 d . . .
C16 C 0.8629(3) 0.10461(8) -0.2480(3) 0.0334(6) Uani 1 1 d . . .
C17 C 0.9691(3) 0.09069(8) -0.3092(2) 0.0321(6) Uani 1 1 d . . .
C18 C 1.0162(3) 0.04640(8) -0.2936(2) 0.0345(6) Uani 1 1 d . . .
C19 C 0.9617(3) 0.01480(9) -0.2270(3) 0.0423(7) Uani 1 1 d . . .
H19A H 0.8904 0.0227 -0.1913 0.051 Uiso 1 1 calc R . .
C20 C 1.0105(3) -0.02699(9) -0.2137(3) 0.0516(7) Uani 1 1 d . . .
H20A H 0.9736 -0.0477 -0.1677 0.062 Uiso 1 1 calc R . .
C21 C 1.1133(3) -0.03955(10) -0.2664(3) 0.0559(8) Uani 1 1 d . . .
H21A H 1.1454 -0.0687 -0.2575 0.067 Uiso 1 1 calc R . .
C22 C 1.1681(3) -0.00995(10) -0.3310(3) 0.0482(7) Uani 1 1 d . . .
H22A H 1.2386 -0.0188 -0.3665 0.058 Uiso 1 1 calc R . .
C23 C 1.1229(3) 0.03322(8) -0.3463(3) 0.0365(6) Uani 1 1 d . . .
C24 C 1.1808(3) 0.06441(10) -0.4106(3) 0.0440(7) Uani 1 1 d . . .
H24A H 1.2521 0.0560 -0.4456 0.053 Uiso 1 1 calc R . .
C25 C 1.1364(3) 0.10593(9) -0.4230(3) 0.0411(7) Uani 1 1 d . . .
H25A H 1.1770 0.1264 -0.4663 0.049 Uiso 1 1 calc R . .
C26 C 1.0307(3) 0.11916(8) -0.3724(2) 0.0334(6) Uani 1 1 d . . .
N3 N 0.9892(2) 0.16402(7) -0.3903(2) 0.0394(5) Uani 1 1 d . A .
H3A H 1.0371 0.1825 -0.3219 0.047 Uiso 1 1 calc R . .
C27 C 0.8791(3) 0.17807(8) -0.5091(3) 0.0353(6) Uani 1 1 d . . .
O2 O 0.7929(2) 0.15382(6) -0.59739(19) 0.0447(5) Uani 1 1 d . A .
C28 C 0.8678(3) 0.22585(8) -0.5314(3) 0.0384(6) Uiso 0.70 1 d PD A 1
C29 C 0.7351(5) 0.24337(14) -0.6199(4) 0.0420(10) Uiso 0.70 1 d PD A 1
H29A H 0.6541 0.2244 -0.6613 0.050 Uiso 0.70 1 calc PR A 1
C30 C 0.8310(3) 0.31130(11) -0.5918(3) 0.0542(8) Uiso 0.70 1 d PD A 1
H30A H 0.8196 0.3412 -0.6145 0.065 Uiso 0.70 1 calc PR A 1
C31 C 0.9655(5) 0.29726(16) -0.5013(5) 0.0526(12) Uiso 0.70 1 d PD A 1
H31A H 1.0441 0.3170 -0.4589 0.063 Uiso 0.70 1 calc PR A 1
C32 C 0.9855(5) 0.25356(14) -0.4720(5) 0.0449(11) Uiso 0.70 1 d PD A 1
H32A H 1.0792 0.2427 -0.4117 0.054 Uiso 0.70 1 calc PR A 1
N4 N 0.7128(4) 0.28565(12) -0.6516(4) 0.0473(9) Uiso 0.70 1 d PD A 1
N4A N 0.7517(8) 0.2845(3) -0.6901(9) 0.044(2) Uiso 0.30 1 d PD A 2
C29A C 0.7744(12) 0.2421(4) -0.6559(12) 0.053(3) Uiso 0.30 1 d PD A 2
H29B H 0.7184 0.2220 -0.7275 0.064 Uiso 0.30 1 calc PR A 2
C30A C 0.8310(3) 0.31130(11) -0.5918(3) 0.0542(8) Uiso 0.30 1 d PD A 2
H30B H 0.8160 0.3413 -0.6125 0.065 Uiso 0.30 1 calc PR A 2
C28A C 0.8678(3) 0.22585(8) -0.5314(3) 0.0384(6) Uiso 0.30 1 d PD A 2
C32A C 0.9485(13) 0.2566(4) -0.4330(13) 0.056(3) Uiso 0.30 1 d PD A 2
H32B H 1.0174 0.2477 -0.3413 0.068 Uiso 0.30 1 calc PR A 2
C31A C 0.9306(12) 0.3002(4) -0.4658(12) 0.052(3) Uiso 0.30 1 d PD A 2
H31B H 0.9883 0.3214 -0.3995 0.062 Uiso 0.30 1 calc PR A 2
O50 O 1.4081(7) 0.2070(2) -0.6595(6) 0.0999(17) Uiso 0.50 1 d PD B 1
C53 C 1.2542(8) 0.2460(3) -0.5996(8) 0.172(3) Uiso 0.50 1 d PD B 1
H53A H 1.1665 0.2272 -0.6338 0.206 Uiso 0.50 1 calc PR B 1
H53B H 1.2259 0.2759 -0.5868 0.206 Uiso 0.50 1 calc PR B 1
C54 C 1.3286(14) 0.2444(3) -0.6900(13) 0.131(4) Uiso 0.50 1 d PD B 1
H54A H 1.2581 0.2446 -0.7917 0.157 Uiso 0.50 1 calc PR B 1
H54B H 1.3943 0.2697 -0.6731 0.157 Uiso 0.50 1 calc PR B 1
C51 C 1.4350(10) 0.1919(3) -0.5253(8) 0.091(2) Uiso 0.50 1 d PD B 1
H51A H 1.5412 0.1878 -0.4679 0.109 Uiso 0.50 1 calc PR B 1
H51B H 1.3830 0.1644 -0.5289 0.109 Uiso 0.50 1 calc PR B 1
C52 C 1.3729(16) 0.2289(5) -0.4661(12) 0.176(7) Uiso 0.50 1 d PD B 1
H52A H 1.3330 0.2181 -0.3974 0.211 Uiso 0.50 1 calc PR B 1
H52B H 1.4481 0.2511 -0.4186 0.211 Uiso 0.50 1 calc PR B 1
O60 O 1.2560(8) 0.2112(2) -0.5157(8) 0.125(2) Uiso 0.50 1 d PD C 2
C61 C 1.3983(9) 0.2103(4) -0.4184(10) 0.108(3) Uiso 0.50 1 d PD C 2
H61A H 1.4220 0.1815 -0.3729 0.130 Uiso 0.50 1 calc PR C 2
H61B H 1.4132 0.2320 -0.3423 0.130 Uiso 0.50 1 calc PR C 2
C62 C 1.4960(14) 0.2201(5) -0.4933(15) 0.166(5) Uiso 0.50 1 d PD C 2
H62A H 1.5212 0.1938 -0.5340 0.199 Uiso 0.50 1 calc PR C 2
H62B H 1.5869 0.2349 -0.4297 0.199 Uiso 0.50 1 calc PR C 2
C63 C 1.3966(12) 0.2492(5) -0.6073(16) 0.153(5) Uiso 0.50 1 d PD C 2
H63A H 1.4330 0.2793 -0.5901 0.183 Uiso 0.50 1 calc PR C 2
H63B H 1.3899 0.2400 -0.7030 0.183 Uiso 0.50 1 calc PR C 2
C64 C 1.2542(8) 0.2460(3) -0.5996(8) 0.172(3) Uiso 0.50 1 d PD C 2
H64A H 1.2336 0.2727 -0.5574 0.206 Uiso 0.50 1 calc PR C 2
H64B H 1.1764 0.2424 -0.6971 0.206 Uiso 0.50 1 calc PR C 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
C2 0.0507(17) 0.057(2) 0.0481(18) -0.0119(15) 0.0043(15) -0.0120(15)
C1 0.0482(17) 0.062(2) 0.0371(15) -0.0034(14) 0.0083(14) 0.0030(15)
N1 0.0516(14) 0.0560(16) 0.0385(13) 0.0007(12) 0.0130(11) 0.0002(12)
C3 0.0415(15) 0.0418(16) 0.0405(15) -0.0016(12) 0.0126(13) 0.0004(12)
C4 0.0268(13) 0.0444(16) 0.0398(14) -0.0018(12) 0.0122(11) 0.0005(11)
C5 0.0441(15) 0.0505(18) 0.0481(16) 0.0010(14) 0.0130(13) -0.0083(14)
C6 0.0351(14) 0.0394(16) 0.0445(15) -0.0006(12) 0.0171(13) 0.0000(12)
O1 0.0559(12) 0.0604(14) 0.0519(12) -0.0037(10) 0.0306(10) -0.0149(10)
N2 0.0336(11) 0.0493(14) 0.0352(11) -0.0027(10) 0.0157(10) -0.0041(10)
C7 0.0371(14) 0.0371(15) 0.0352(13) 0.0003(11) 0.0170(12) 0.0003(11)
C8 0.0416(15) 0.0514(18) 0.0494(16) -0.0052(13) 0.0243(13) -0.0006(13)
C9 0.0541(18) 0.057(2) 0.0476(17) 0.0003(14) 0.0302(15) 0.0048(14)
C10 0.0550(17) 0.0397(16) 0.0390(15) 0.0036(12) 0.0228(14) 0.0048(13)
C11 0.072(2) 0.0534(19) 0.0378(15) 0.0004(13) 0.0267(16) 0.0115(15)
C12 0.079(2) 0.066(2) 0.0323(15) -0.0066(14) 0.0149(16) 0.0079(18)
C13 0.0585(18) 0.062(2) 0.0415(16) -0.0074(15) 0.0088(15) 0.0031(16)
C14 0.0486(16) 0.0472(18) 0.0416(15) -0.0009(13) 0.0134(14) 0.0038(13)
C15 0.0467(15) 0.0318(15) 0.0361(14) 0.0019(11) 0.0166(13) 0.0034(12)
C16 0.0378(14) 0.0297(14) 0.0351(13) 0.0029(10) 0.0170(12) 0.0017(11)
C17 0.0302(12) 0.0323(14) 0.0300(12) -0.0011(10) 0.0080(11) -0.0004(10)
C18 0.0331(13) 0.0325(15) 0.0309(13) -0.0033(10) 0.0057(11) -0.0012(11)
C19 0.0433(15) 0.0381(16) 0.0431(15) 0.0005(12) 0.0149(13) -0.0029(12)
C20 0.0597(18) 0.0350(17) 0.0539(17) 0.0049(13) 0.0163(15) -0.0024(14)
C21 0.0549(18) 0.0402(18) 0.0573(18) -0.0067(14) 0.0066(16) 0.0094(14)
C22 0.0408(15) 0.0472(18) 0.0482(16) -0.0123(14) 0.0091(13) 0.0064(13)
C23 0.0314(13) 0.0396(16) 0.0327(13) -0.0078(11) 0.0067(11) 0.0010(11)
C24 0.0341(14) 0.057(2) 0.0420(15) -0.0071(13) 0.0164(13) 0.0013(13)
C25 0.0388(14) 0.0484(18) 0.0360(14) -0.0003(12) 0.0148(12) -0.0076(13)
C26 0.0344(13) 0.0327(15) 0.0302(12) -0.0021(11) 0.0098(11) -0.0023(11)
N3 0.0465(13) 0.0316(13) 0.0345(11) 0.0004(9) 0.0103(11) -0.0056(9)
C27 0.0363(14) 0.0398(15) 0.0312(13) -0.0021(12) 0.0151(12) -0.0028(12)
O2 0.0464(10) 0.0362(11) 0.0429(10) -0.0025(8) 0.0089(9) -0.0056(9)

_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
C2 C5 1.374(4) . ?
C2 C1 1.376(4) . ?
C1 N1 1.325(4) . ?
N1 C3 1.340(3) . ?
C3 C4 1.373(4) . ?
C4 C5 1.384(4) . ?
C4 C6 1.497(4) . ?
C6 O1 1.225(3) . ?
C6 N2 1.357(3) . ?
N2 C7 1.414(3) . ?
C7 C16 1.381(3) . ?
C7 C8 1.424(3) . ?
C8 C9 1.358(4) . ?
C9 C10 1.406(4) . ?
C10 C11 1.418(4) . ?
C10 C15 1.419(4) . ?
C11 C12 1.353(5) . ?
C12 C13 1.401(5) . ?
C13 C14 1.367(4) . ?
C14 C15 1.415(4) . ?
C15 C16 1.429(3) . ?
C16 C17 1.490(3) . ?
C17 C26 1.372(3) . ?
C17 C18 1.438(3) . ?
C18 C19 1.416(4) . ?
C18 C23 1.428(3) . ?
C19 C20 1.370(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.363(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.413(4) . ?
C24 C25 1.349(4) . ?
C25 C26 1.407(4) . ?
C26 N3 1.440(3) . ?
N3 C27 1.337(3) . ?
C27 O2 1.220(3) . ?
C27 C28 1.495(4) . ?
C28 C29 1.378(5) . ?
C28 C32 1.381(5) . ?
C29 N4 1.345(5) . ?
C30 N4 1.347(5) . ?
C30 C31 1.357(5) . ?
C31 C32 1.383(6) . ?
N4A C29A 1.354(13) . ?
C32A C31A 1.386(15) . ?
O50 C51 1.363(7) . ?
O50 C54 1.366(8) . ?
C53 C54 1.394(8) . ?
C53 C52 1.495(9) . ?
C51 C52 1.535(9) . ?
O60 C61 1.366(8) . ?
C61 C62 1.488(9) . ?
C62 C63 1.490(9) . ?

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
C5 C2 C1 118.7(3) . . ?
N1 C1 C2 123.8(3) . . ?
C1 N1 C3 116.8(3) . . ?
N1 C3 C4 123.9(3) . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C6 122.8(2) . . ?
C5 C4 C6 119.0(2) . . ?
C2 C5 C4 118.8(3) . . ?
O1 C6 N2 122.7(2) . . ?
O1 C6 C4 120.8(2) . . ?
N2 C6 C4 116.5(2) . . ?
C6 N2 C7 125.3(2) . . ?
C16 C7 N2 119.8(2) . . ?
C16 C7 C8 120.8(2) . . ?
N2 C7 C8 119.4(2) . . ?
C9 C8 C7 119.5(3) . . ?
C8 C9 C10 122.1(2) . . ?
C9 C10 C11 122.5(3) . . ?
C9 C10 C15 118.6(2) . . ?
C11 C10 C15 118.9(3) . . ?
C12 C11 C10 121.3(3) . . ?
C11 C12 C13 120.1(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 121.1(3) . . ?
C14 C15 C10 118.1(2) . . ?
C14 C15 C16 122.2(2) . . ?
C10 C15 C16 119.7(2) . . ?
C7 C16 C15 119.3(2) . . ?
C7 C16 C17 121.3(2) . . ?
C15 C16 C17 119.3(2) . . ?
C26 C17 C18 118.5(2) . . ?
C26 C17 C16 122.4(2) . . ?
C18 C17 C16 119.0(2) . . ?
C19 C18 C23 117.9(2) . . ?
C19 C18 C17 122.7(2) . . ?
C23 C18 C17 119.4(2) . . ?
C20 C19 C18 120.7(3) . . ?
C19 C20 C21 120.9(3) . . ?
C22 C21 C20 119.9(3) . . ?
C21 C22 C23 121.5(3) . . ?
C22 C23 C24 122.1(2) . . ?
C22 C23 C18 119.1(2) . . ?
C24 C23 C18 118.8(2) . . ?
C25 C24 C23 121.0(2) . . ?
C24 C25 C26 120.6(2) . . ?
C17 C26 C25 121.7(2) . . ?
C17 C26 N3 121.3(2) . . ?
C25 C26 N3 117.0(2) . . ?
C27 N3 C26 121.2(2) . . ?
O2 C27 N3 123.0(2) . . ?
O2 C27 C28 120.6(2) . . ?
N3 C27 C28 116.4(2) . . ?
C29 C28 C32 117.7(3) . . ?
C29 C28 C27 118.9(3) . . ?
C32 C28 C27 123.3(3) . . ?
N4 C29 C28 124.2(4) . . ?
N4 C30 C31 124.3(4) . . ?
C30 C31 C32 118.5(4) . . ?
C28 C32 C31 119.3(4) . . ?
C29 N4 C30 115.8(3) . . ?
C51 O50 C54 112.4(7) . . ?
C54 C53 C52 98.6(9) . . ?
O50 C54 C53 107.2(8) . . ?
O50 C51 C52 100.8(8) . . ?
C53 C52 C51 101.9(8) . . ?
O60 C61 C62 109.2(9) . . ?
C61 C62 C63 98.8(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O2 0.88 2.17 2.948(3) 146.7 .
N3 H3A N4 0.88 2.15 2.991(4) 161.1 4_666
N3 H3A N4A 0.88 2.26 3.042(8) 147.9 4_666

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.052

data_catenane2a
_database_code_depnum_ccdc_archive 'CCDC 249204'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C138.10 H106.20 Cl28.20 N16 O8 Pd4'
_chemical_formula_weight         3543.08

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'
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   C2/c

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

_cell_length_a                   33.094(7)
_cell_length_b                   14.712(3)
_cell_length_c                   35.077(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.77(3)
_cell_angle_gamma                90.00
_cell_volume                     16264(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7097
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7437
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Nonius KAPPA CCD'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15571
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         21.97
_reflns_number_total             9413
_reflns_number_gt                6650
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Nonius DENZO'
_computing_data_reduction        'Nonius DENZO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.1553P)^2^+218.3230P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9413
_refine_ls_number_parameters     885
_refine_ls_number_restraints     773
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2853
_refine_ls_wR_factor_gt          0.2563
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.020
_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 0.47077(3) -0.05827(8) 0.53620(2) 0.0676(4) Uani 1 1 d . . .
Pd2 Pd 0.51898(3) -0.10525(6) 0.83688(2) 0.0588(3) Uani 1 1 d . . .
N1 N 0.4213(3) 0.0256(8) 0.5172(3) 0.068(3) Uani 1 1 d . . .
N2 N 0.3717(3) 0.1764(6) 0.5947(3) 0.063(3) Uani 1 1 d . . .
H2A H 0.3812 0.1205 0.5999 0.076 Uiso 1 1 calc R . .
N3 N 0.3591(3) 0.0313(6) 0.6910(2) 0.050(2) Uani 1 1 d . . .
H3A H 0.3649 0.0881 0.6986 0.060 Uiso 1 1 calc R . .
N4 N 0.4692(3) -0.0250(6) 0.8129(3) 0.057(2) Uani 1 1 d . . .
N5 N 0.5694(3) -0.1873(6) 0.8555(2) 0.062(2) Uani 1 1 d D . .
N8 N 0.5216(3) -0.1418(7) 0.5540(2) 0.072(3) Uani 1 1 d D . .
C1 C 0.3971(4) 0.0237(11) 0.4779(3) 0.083(4) Uani 1 1 d . . .
H1A H 0.4038 -0.0181 0.4600 0.099 Uiso 1 1 calc R . .
C2 C 0.3635(4) 0.0812(13) 0.4641(4) 0.102(6) Uani 1 1 d . . .
H2B H 0.3471 0.0788 0.4366 0.122 Uiso 1 1 calc R . .
C3 C 0.3529(4) 0.1421(12) 0.4888(4) 0.095(5) Uani 1 1 d . . .
H3B H 0.3296 0.1824 0.4787 0.114 Uiso 1 1 calc R . .
C4 C 0.3770(4) 0.1440(9) 0.5293(3) 0.066(3) Uani 1 1 d . . .
C5 C 0.4107(4) 0.0837(8) 0.5422(3) 0.067(3) Uani 1 1 d . . .
H5A H 0.4269 0.0834 0.5697 0.080 Uiso 1 1 calc R . .
C6 C 0.3662(4) 0.2093(10) 0.5570(4) 0.073(4) Uani 1 1 d . . .
C8 C 0.3633(4) 0.2251(8) 0.6256(3) 0.057(3) Uani 1 1 d . . .
C9 C 0.3812(4) 0.3103(9) 0.6361(4) 0.079(4) Uani 1 1 d . . .
H9A H 0.3973 0.3379 0.6210 0.095 Uiso 1 1 calc R . .
Cl1 Cl 0.42651(11) -0.1801(3) 0.51471(10) 0.0896(11) Uani 1 1 d . . .
Cl2 Cl 0.51281(9) 0.0669(2) 0.55838(8) 0.0732(9) Uani 1 1 d . . .
Cl3 Cl 0.56239(10) 0.0195(2) 0.85203(9) 0.0729(9) Uani 1 1 d . . .
Cl4 Cl 0.47528(10) -0.2306(2) 0.82190(10) 0.0753(9) Uani 1 1 d . . .
O1 O 0.3539(3) 0.2846(7) 0.5464(3) 0.098(3) Uani 1 1 d . . .
O2 O 0.3784(2) -0.1129(5) 0.7107(2) 0.061(2) Uani 1 1 d . . .
C10 C 0.3753(4) 0.3540(9) 0.6685(5) 0.087(4) Uani 1 1 d . . .
H10A H 0.3889 0.4108 0.6765 0.105 Uiso 1 1 calc R . .
C11 C 0.3493(4) 0.3166(9) 0.6904(4) 0.071(3) Uani 1 1 d . . .
C12 C 0.3447(5) 0.3618(10) 0.7250(5) 0.093(5) Uani 1 1 d . . .
H12A H 0.3597 0.4166 0.7343 0.111 Uiso 1 1 calc R . .
C13 C 0.3183(5) 0.3248(11) 0.7445(5) 0.092(5) Uani 1 1 d . . .
H13A H 0.3141 0.3553 0.7668 0.110 Uiso 1 1 calc R . .
C14 C 0.2979(4) 0.2437(10) 0.7317(4) 0.075(4) Uani 1 1 d . . .
H14A H 0.2803 0.2178 0.7457 0.090 Uiso 1 1 calc R . .
C15 C 0.3029(3) 0.2003(8) 0.6992(4) 0.063(3) Uani 1 1 d . . .
H15A H 0.2882 0.1448 0.6907 0.076 Uiso 1 1 calc R . .
C16 C 0.3296(3) 0.2358(8) 0.6775(3) 0.055(3) Uani 1 1 d . . .
C17 C 0.3358(3) 0.1878(8) 0.6442(3) 0.059(3) Uani 1 1 d . . .
C18 C 0.3159(3) 0.0985(8) 0.6301(3) 0.056(3) Uani 1 1 d . . .
C19 C 0.2831(4) 0.0926(8) 0.5931(3) 0.061(3) Uani 1 1 d . . .
C20 C 0.2676(4) 0.1689(10) 0.5682(4) 0.076(4) Uani 1 1 d . . .
H20A H 0.2795 0.2271 0.5764 0.092 Uiso 1 1 calc R . .
C21 C 0.2356(5) 0.1604(13) 0.5327(4) 0.094(5) Uani 1 1 d . . .
H21A H 0.2254 0.2127 0.5168 0.113 Uiso 1 1 calc R . .
C22 C 0.2181(5) 0.0758(16) 0.5198(5) 0.115(6) Uani 1 1 d . . .
H22A H 0.1964 0.0706 0.4948 0.138 Uiso 1 1 calc R . .
C23 C 0.2313(5) 0.0010(12) 0.5423(4) 0.094(5) Uani 1 1 d . . .
H23A H 0.2185 -0.0561 0.5333 0.113 Uiso 1 1 calc R . .
C24 C 0.3114(4) -0.0650(8) 0.6392(3) 0.068(3) Uani 1 1 d . . .
H24A H 0.3211 -0.1183 0.6545 0.081 Uiso 1 1 calc R . .
C24A C 0.2644(5) 0.0067(10) 0.5795(4) 0.084(4) Uani 1 1 d . . .
C25 C 0.2800(4) -0.0700(9) 0.6033(4) 0.075(4) Uani 1 1 d . . .
H25A H 0.2683 -0.1278 0.5940 0.090 Uiso 1 1 calc R . .
C27 C 0.3289(4) 0.0207(8) 0.6532(3) 0.056(3) Uani 1 1 d . . .
C28 C 0.3802(4) -0.0300(8) 0.7169(3) 0.052(3) Uani 1 1 d . . .
C29 C 0.4088(3) 0.0055(7) 0.7560(3) 0.053(3) Uani 1 1 d . . .
C30 C 0.4006(4) 0.0853(8) 0.7741(3) 0.062(3) Uani 1 1 d . . .
H30A H 0.3770 0.1226 0.7611 0.075 Uiso 1 1 calc R . .
C31 C 0.4277(4) 0.1085(8) 0.8115(4) 0.068(3) Uani 1 1 d . . .
H31A H 0.4232 0.1633 0.8239 0.081 Uiso 1 1 calc R . .
C32 C 0.4610(4) 0.0533(8) 0.8306(3) 0.062(3) Uani 1 1 d . . .
H32A H 0.4788 0.0693 0.8566 0.075 Uiso 1 1 calc R . .
C33 C 0.4430(4) -0.0475(7) 0.7766(3) 0.055(3) Uani 1 1 d . . .
H33A H 0.4482 -0.1023 0.7646 0.066 Uiso 1 1 calc R . .
C40 C 0.6316(6) -0.3439(12) 0.7360(4) 0.049(6) Uiso 0.50 1 d PD A 1
C41 C 0.6111(5) -0.4269(11) 0.7215(5) 0.062(6) Uiso 0.50 1 d PD A 1
H41A H 0.5931 -0.4547 0.7347 0.074 Uiso 0.50 1 calc PR A 1
C42 C 0.6174(6) -0.4678(14) 0.6879(5) 0.068(7) Uiso 0.50 1 d PD A 1
H42A H 0.6039 -0.5240 0.6782 0.082 Uiso 0.50 1 calc PR A 1
C43 C 0.6434(6) -0.4260(11) 0.6685(4) 0.051(5) Uiso 0.50 1 d PD A 1
C44 C 0.6495(7) -0.4685(14) 0.6349(6) 0.062(6) Uiso 0.50 1 d PD A 1
H44A H 0.6359 -0.5245 0.6254 0.074 Uiso 0.50 1 calc PR A 1
C45 C 0.6758(6) -0.4273(12) 0.6159(5) 0.053(5) Uiso 0.50 1 d PD A 1
H45A H 0.6795 -0.4546 0.5926 0.063 Uiso 0.50 1 calc PR A 1
C46 C 0.6970(6) -0.3459(12) 0.6304(5) 0.052(5) Uiso 0.50 1 d PD A 1
H46A H 0.7148 -0.3190 0.6167 0.063 Uiso 0.50 1 calc PR A 1
C47 C 0.6926(6) -0.3028(13) 0.6651(5) 0.052(6) Uiso 0.50 1 d PD A 1
H47A H 0.7081 -0.2495 0.6758 0.062 Uiso 0.50 1 calc PR A 1
C48 C 0.6638(6) -0.3432(11) 0.6831(4) 0.046(5) Uiso 0.50 1 d PD A 1
C49 C 0.6585(7) -0.2976(11) 0.7177(5) 0.052(6) Uiso 0.50 1 d PD A 1
C40A C 0.6181(7) -0.3600(13) 0.7377(5) 0.058(7) Uiso 0.50 1 d PD A 2
C41A C 0.5947(6) -0.4395(13) 0.7240(5) 0.079(8) Uiso 0.50 1 d PD A 2
H41B H 0.5753 -0.4612 0.7371 0.095 Uiso 0.50 1 calc PR A 2
C42A C 0.5998(7) -0.4863(15) 0.6916(6) 0.086(8) Uiso 0.50 1 d PD A 2
H42B H 0.5846 -0.5411 0.6829 0.104 Uiso 0.50 1 calc PR A 2
C43A C 0.6273(7) -0.4532(15) 0.6716(6) 0.078(8) Uiso 0.50 1 d PD A 2
C44A C 0.6324(9) -0.5019(18) 0.6393(7) 0.103(10) Uiso 0.50 1 d PD A 2
H44B H 0.6172 -0.5568 0.6308 0.124 Uiso 0.50 1 calc PR A 2
C45A C 0.6601(8) -0.4687(17) 0.6196(6) 0.087(8) Uiso 0.50 1 d PD A 2
H45B H 0.6607 -0.4963 0.5953 0.105 Uiso 0.50 1 calc PR A 2
C46A C 0.6870(7) -0.3951(15) 0.6352(6) 0.070(7) Uiso 0.50 1 d PD A 2
H46B H 0.7092 -0.3807 0.6242 0.085 Uiso 0.50 1 calc PR A 2
C47A C 0.6816(7) -0.3414(15) 0.6671(6) 0.069(7) Uiso 0.50 1 d PD A 2
H47B H 0.6970 -0.2867 0.6755 0.083 Uiso 0.50 1 calc PR A 2
C48A C 0.6518(6) -0.3749(13) 0.6858(5) 0.061(6) Uiso 0.50 1 d PD A 2
C49A C 0.6469(6) -0.3237(12) 0.7188(5) 0.049(6) Uiso 0.50 1 d PD A 2
C50 C 0.6741(5) -0.2088(10) 0.7316(4) 0.038(5) Uiso 0.50 1 d PD A 1
C51 C 0.7085(4) -0.1884(12) 0.7675(3) 0.053(6) Uiso 0.50 1 d PD A 1
C52 C 0.7254(7) -0.2592(16) 0.7958(6) 0.067(7) Uiso 0.50 1 d PD A 1
H52A H 0.7144 -0.3192 0.7909 0.081 Uiso 0.50 1 calc PR A 1
C53 C 0.7578(7) -0.2397(14) 0.8302(5) 0.069(7) Uiso 0.50 1 d PD A 1
H53A H 0.7684 -0.2859 0.8496 0.083 Uiso 0.50 1 calc PR A 1
C54 C 0.7751(7) -0.1522(16) 0.8367(5) 0.085(8) Uiso 0.50 1 d PD A 1
H54A H 0.7984 -0.1406 0.8600 0.102 Uiso 0.50 1 calc PR A 1
C55 C 0.7591(6) -0.0820(16) 0.8100(5) 0.070(7) Uiso 0.50 1 d PD A 1
H55A H 0.7706 -0.0225 0.8153 0.084 Uiso 0.50 1 calc PR A 1
C56 C 0.7259(6) -0.0997(12) 0.7752(4) 0.059(6) Uiso 0.50 1 d PD A 1
C57 C 0.7102(7) -0.0301(15) 0.7476(6) 0.067(8) Uiso 0.50 1 d PD A 1
H57A H 0.7227 0.0286 0.7523 0.080 Uiso 0.50 1 calc PR A 1
C58 C 0.6767(6) -0.0461(13) 0.7136(5) 0.057(7) Uiso 0.50 1 d PD A 1
H58A H 0.6658 0.0017 0.6951 0.069 Uiso 0.50 1 calc PR A 1
C59 C 0.6590(6) -0.1327(13) 0.7064(5) 0.044(7) Uiso 0.50 1 d PD A 1
C50A C 0.6673(5) -0.2395(11) 0.7314(5) 0.053(7) Uiso 0.50 1 d PD A 2
C51A C 0.7032(4) -0.2269(11) 0.7662(3) 0.045(5) Uiso 0.50 1 d PD A 2
C52A C 0.7173(8) -0.3041(15) 0.7912(6) 0.068(7) Uiso 0.50 1 d PD A 2
H52B H 0.7029 -0.3608 0.7857 0.082 Uiso 0.50 1 calc PR A 2
C53A C 0.7538(7) -0.2922(15) 0.8249(6) 0.084(8) Uiso 0.50 1 d PD A 2
H53B H 0.7654 -0.3432 0.8411 0.101 Uiso 0.50 1 calc PR A 2
C54A C 0.7731(7) -0.2072(16) 0.8346(6) 0.086(9) Uiso 0.50 1 d PD A 2
H54B H 0.7964 -0.2008 0.8584 0.103 Uiso 0.50 1 calc PR A 2
C55A C 0.7591(7) -0.1323(17) 0.8104(6) 0.078(8) Uiso 0.50 1 d PD A 2
H55B H 0.7730 -0.0754 0.8169 0.093 Uiso 0.50 1 calc PR A 2
C56A C 0.7235(6) -0.1418(12) 0.7760(5) 0.063(6) Uiso 0.50 1 d PD A 2
C57A C 0.7097(6) -0.0682(14) 0.7501(5) 0.053(6) Uiso 0.50 1 d PD A 2
H57B H 0.7241 -0.0116 0.7558 0.064 Uiso 0.50 1 calc PR A 2
C58A C 0.6748(6) -0.0780(13) 0.7160(5) 0.055(7) Uiso 0.50 1 d PD A 2
H58B H 0.6648 -0.0272 0.6990 0.065 Uiso 0.50 1 calc PR A 2
C59A C 0.6543(6) -0.1623(14) 0.7066(5) 0.052(7) Uiso 0.50 1 d PD A 2
N7 N 0.6250(6) -0.1472(15) 0.6713(4) 0.039(6) Uiso 0.50 1 d PD A 1
H7A H 0.6007 -0.1658 0.6739 0.047 Uiso 0.50 1 calc PR A 1
O3 O 0.6446(6) -0.4258(13) 0.8124(5) 0.058(6) Uiso 0.50 1 d P A 1
O4 O 0.6573(7) -0.0957(17) 0.6294(7) 0.098(7) Uiso 0.50 1 d P A 1
C60 C 0.6274(8) -0.134(2) 0.6343(6) 0.069(11) Uiso 0.50 1 d PD A 1
C61 C 0.5892(6) -0.1750(16) 0.6014(7) 0.09(2) Uiso 0.50 1 d PD A 1
C62 C 0.5890(8) -0.2546(15) 0.5825(7) 0.089(10) Uiso 0.50 1 d PD A 1
H62A H 0.6120 -0.2955 0.5928 0.107 Uiso 0.50 1 calc PR A 1
C63 C 0.5573(7) -0.2782(12) 0.5495(7) 0.087(9) Uiso 0.50 1 d PD A 1
H63A H 0.5591 -0.3324 0.5353 0.105 Uiso 0.50 1 calc PR A 1
C64 C 0.5219(6) -0.2220(12) 0.5365(6) 0.068(8) Uiso 0.50 1 d PD A 1
H64A H 0.4980 -0.2408 0.5151 0.082 Uiso 0.50 1 calc PR A 1
C65 C 0.5548(6) -0.1172(14) 0.5870(6) 0.067(12) Uiso 0.50 1 d PD A 1
H65A H 0.5541 -0.0606 0.5998 0.080 Uiso 0.50 1 calc PR A 1
C34 C 0.5804(8) -0.2373(19) 0.8271(5) 0.08(3) Uiso 0.50 1 d PD A 1
H34A H 0.5638 -0.2310 0.7999 0.098 Uiso 0.50 1 calc PR A 1
C35 C 0.6151(9) -0.297(2) 0.8366(7) 0.047(14) Uiso 0.50 1 d PD A 1
C36 C 0.6394(9) -0.308(2) 0.8758(8) 0.070(13) Uiso 0.50 1 d PD A 1
H36A H 0.6627 -0.3489 0.8826 0.084 Uiso 0.50 1 calc PR A 1
C37 C 0.6295(8) -0.260(2) 0.9047(6) 0.094(14) Uiso 0.50 1 d PD A 1
H37A H 0.6463 -0.2657 0.9319 0.113 Uiso 0.50 1 calc PR A 1
C38 C 0.5947(7) -0.201(2) 0.8944(4) 0.071(12) Uiso 0.50 1 d PD A 1
H38A H 0.5881 -0.1685 0.9152 0.085 Uiso 0.50 1 calc PR A 1
C39 C 0.6300(12) -0.347(2) 0.8050(7) 0.075(15) Uiso 0.50 1 d PD A 1
N6 N 0.6243(8) -0.3035(15) 0.7701(5) 0.063(8) Uiso 0.50 1 d PD A 1
H6A H 0.6156 -0.2467 0.7683 0.076 Uiso 0.50 1 calc PR A 1
C34A C 0.5784(8) -0.2413(17) 0.8287(5) 0.041(16) Uiso 0.50 1 d PD A 2
H34B H 0.5598 -0.2451 0.8022 0.049 Uiso 0.50 1 calc PR A 2
C35A C 0.6155(11) -0.292(3) 0.8402(8) 0.08(2) Uiso 0.50 1 d PD A 2
C36A C 0.6417(9) -0.288(2) 0.8788(8) 0.078(15) Uiso 0.50 1 d PD A 2
H36B H 0.6665 -0.3245 0.8869 0.094 Uiso 0.50 1 calc PR A 2
C37A C 0.6321(7) -0.232(2) 0.9052(6) 0.073(10) Uiso 0.50 1 d PD A 2
H37B H 0.6500 -0.2292 0.9322 0.088 Uiso 0.50 1 calc PR A 2
C38A C 0.5960(7) -0.177(2) 0.8930(5) 0.067(12) Uiso 0.50 1 d PD A 2
H38B H 0.5902 -0.1337 0.9108 0.081 Uiso 0.50 1 calc PR A 2
C39A C 0.6213(10) -0.3526(16) 0.8071(5) 0.044(9) Uiso 0.50 1 d PD A 2
N6A N 0.6114(7) -0.3134(13) 0.7707(4) 0.044(6) Uiso 0.50 1 d PD A 2
H6AA H 0.6007 -0.2582 0.7673 0.053 Uiso 0.50 1 calc PR A 2
N7A N 0.6185(6) -0.1724(16) 0.6712(5) 0.049(7) Uiso 0.50 1 d PD A 2
H7AA H 0.5928 -0.1824 0.6727 0.059 Uiso 0.50 1 calc PR A 2
C60A C 0.6260(7) -0.166(3) 0.6357(6) 0.071(11) Uiso 0.50 1 d PD A 2
O3A O 0.6303(7) -0.4293(14) 0.8144(6) 0.068(6) Uiso 0.50 1 d P A 2
O4A O 0.6601(5) -0.1448(12) 0.6294(4) 0.054(4) Uiso 0.50 1 d P A 2
C61A C 0.5888(6) -0.1824(13) 0.5977(5) 0.064(17) Uiso 0.50 1 d PD A 2
C62A C 0.5969(6) -0.2425(13) 0.5705(6) 0.063(7) Uiso 0.50 1 d PD A 2
H62B H 0.6228 -0.2753 0.5767 0.076 Uiso 0.50 1 calc PR A 2
C63A C 0.5665(5) -0.2529(12) 0.5347(5) 0.056(6) Uiso 0.50 1 d PD A 2
H63B H 0.5707 -0.2942 0.5154 0.067 Uiso 0.50 1 calc PR A 2
C64A C 0.5287(5) -0.2019(12) 0.5262(4) 0.052(6) Uiso 0.50 1 d PD A 2
H64B H 0.5076 -0.2089 0.5010 0.063 Uiso 0.50 1 calc PR A 2
C65A C 0.5518(6) -0.1357(16) 0.5898(5) 0.063(11) Uiso 0.50 1 d PD A 2
H65B H 0.5471 -0.0979 0.6100 0.076 Uiso 0.50 1 calc PR A 2
C100 C 0.7578(6) 0.0759(13) 1.0809(6) 0.132(6) Uiso 0.25 1 d PD B 1
H10B H 0.7772 0.1260 1.0794 0.158 Uiso 0.25 1 calc PR B 1
H10C H 0.7302 0.0858 1.0600 0.158 Uiso 0.25 1 calc PR B 1
Cl10 Cl 0.7510(8) 0.0728(15) 1.1273(7) 0.157(9) Uiso 0.25 1 d PD B 1
Cl11 Cl 0.7792(9) -0.0278(19) 1.0738(10) 0.158(9) Uiso 0.25 1 d PD B 1
C101 C 0.7510(8) 0.0728(15) 1.1273(7) 0.157(9) Uiso 0.25 1 d PD C 2
H10D H 0.7289 0.1178 1.1278 0.188 Uiso 0.25 1 calc PR C 2
H10E H 0.7778 0.0927 1.1471 0.188 Uiso 0.25 1 calc PR C 2
Cl12 Cl 0.7578(6) 0.0759(13) 1.0809(6) 0.132(6) Uiso 0.25 1 d PD C 2
Cl13 Cl 0.7367(7) -0.0315(14) 1.1429(7) 0.136(7) Uiso 0.25 1 d PD C 2
C102 C 0.7863(15) 0.047(5) 1.1230(13) 0.047(16) Uiso 0.15 1 d PD D 3
H10F H 0.8059 0.0983 1.1336 0.056 Uiso 0.15 1 calc PR D 3
H10G H 0.8005 -0.0091 1.1360 0.056 Uiso 0.15 1 calc PR D 3
Cl14 Cl 0.7791(13) 0.039(3) 1.0723(12) 0.123(11) Uiso 0.15 1 d PD D 3
Cl15 Cl 0.7410(12) 0.063(3) 1.1374(13) 0.122(13) Uiso 0.15 1 d PD D 3
C103 C 0.788(2) 0.028(7) 1.094(3) 0.10(4) Uiso 0.15 1 d PD E 4
H10I H 0.7980 -0.0026 1.1202 0.120 Uiso 0.15 1 calc PR E 4
H10J H 0.8117 0.0665 1.0924 0.120 Uiso 0.15 1 calc PR E 4
Cl16 Cl 0.7901(18) -0.061(3) 1.0613(15) 0.174(18) Uiso 0.15 1 d PD E 4
Cl17 Cl 0.7523(10) 0.107(2) 1.1018(11) 0.108(9) Uiso 0.15 1 d PD E 4
C104 C 0.6879(7) -0.1326(13) 1.0317(6) 0.120(8) Uiso 0.75 1 d PD . .
H10K H 0.7057 -0.0927 1.0529 0.144 Uiso 0.75 1 calc PR F 1
H10L H 0.6584 -0.1245 1.0323 0.144 Uiso 0.75 1 calc PR F 1
Cl18 Cl 0.6891(2) -0.0848(6) 0.9872(2) 0.151(3) Uani 0.75 1 d PD G .
Cl19 Cl 0.7015(7) -0.2401(12) 1.0477(6) 0.193(7) Uiso 0.40 1 d PD G 1
Cl20 Cl 0.7265(7) -0.2154(15) 1.0309(7) 0.195(8) Uiso 0.35 1 d PD G 2
Cl21 Cl 0.63466(14) -0.1098(4) 1.11397(12) 0.1181(15) Uani 1 1 d D . .
C105 C 0.6067(6) -0.2113(9) 1.0935(5) 0.139(7) Uiso 0.70 1 d PD H 1
H10M H 0.5762 -0.1987 1.0805 0.167 Uiso 0.70 1 calc PR H 1
H10N H 0.6187 -0.2389 1.0735 0.167 Uiso 0.70 1 calc PR H 1
Cl22 Cl 0.6141(2) -0.2828(4) 1.13502(19) 0.111(2) Uani 0.70 1 d PD H 1
C115 C 0.6067(6) -0.2113(9) 1.0935(5) 0.139(7) Uiso 0.30 1 d PD H 2
H11M H 0.5808 -0.1932 1.0720 0.167 Uiso 0.30 1 calc PR H 2
H11N H 0.5974 -0.2408 1.1147 0.167 Uiso 0.30 1 calc PR H 2
Cl23 Cl 0.6348(5) -0.2991(10) 1.0723(5) 0.111(4) Uiso 0.30 1 d PD H 2
C106 C 0.5058(10) -0.447(4) 0.8743(12) 0.100(19) Uiso 0.25 1 d PD I 1
H10O H 0.5018 -0.4063 0.8511 0.120 Uiso 0.25 1 calc PR I 1
H10P H 0.4898 -0.5040 0.8646 0.120 Uiso 0.25 1 calc PR I 1
Cl24 Cl 0.5599(7) -0.4731(13) 0.8946(6) 0.103(5) Uiso 0.25 1 d PD I 1
Cl25 Cl 0.4859(7) -0.3960(17) 0.9093(7) 0.122(7) Uiso 0.25 1 d PD I 1
C107 C 0.5381(10) -0.402(3) 0.900(2) 0.12(2) Uiso 0.25 1 d PD J 2
H10Q H 0.5463 -0.3576 0.9219 0.143 Uiso 0.25 1 calc PR J 2
H10R H 0.5366 -0.3667 0.8751 0.143 Uiso 0.25 1 calc PR J 2
Cl26 Cl 0.4855(9) -0.429(2) 0.8948(10) 0.158(10) Uiso 0.25 1 d PD J 2
Cl27 Cl 0.5824(11) -0.472(2) 0.9070(11) 0.188(13) Uiso 0.25 1 d PD J 2
C108 C 0.5000 -0.6067(15) 1.2500 0.040(6) Uiso 0.50 2 d SPD . .
H10S H 0.5197 -0.6464 1.2413 0.048 Uiso 0.25 1 calc PR . .
H10T H 0.4803 -0.6464 1.2587 0.048 Uiso 0.25 1 calc PR . .
Cl28 Cl 0.4712(2) -0.5428(4) 1.2097(2) 0.091(2) Uani 0.50 1 d PD . .
C109 C 0.4981(8) -0.317(3) 1.1682(7) 0.160(16) Uiso 0.50 1 d PD K 1
H10U H 0.4835 -0.2730 1.1808 0.192 Uiso 0.50 1 calc PR K 1
H10V H 0.4822 -0.3753 1.1654 0.192 Uiso 0.50 1 calc PR K 1
Cl29 Cl 0.5484(4) -0.3354(8) 1.2007(4) 0.148(4) Uiso 0.50 1 d PD K 1
Cl30 Cl 0.4944(2) -0.2783(5) 1.1205(2) 0.179(3) Uani 0.50 1 d PD K 1
C110 C 0.4754(7) -0.308(2) 1.0697(6) 0.098(9) Uiso 0.50 1 d PD L 2
H10W H 0.4652 -0.2525 1.0539 0.118 Uiso 0.50 1 calc PR L 2
H10X H 0.4506 -0.3488 1.0659 0.118 Uiso 0.50 1 calc PR L 2
Cl31 Cl 0.4944(2) -0.2783(5) 1.1205(2) 0.179(3) Uani 0.50 1 d PD L 2
Cl32 Cl 0.5122(3) -0.3636(7) 1.0493(3) 0.129(3) Uani 0.50 1 d PD L 2
C111 C 0.5736(17) -0.431(3) 1.0016(14) 0.103(19) Uiso 0.25 1 d PD M 3
H11D H 0.5522 -0.4318 0.9748 0.123 Uiso 0.25 1 calc PR M 3
H11E H 0.5915 -0.3762 1.0029 0.123 Uiso 0.25 1 calc PR M 3
Cl33 Cl 0.6050(6) -0.5250(13) 1.0062(6) 0.121(6) Uiso 0.25 1 d PD M 3
Cl34 Cl 0.5477(7) -0.4207(14) 1.0373(6) 0.129(6) Uiso 0.25 1 d PD M 3
C112 C 0.5222(14) -0.2386(19) 1.2646(6) 0.18(2) Uiso 0.25 1 d PD . 2
Cl35 Cl 0.5306(7) -0.3103(12) 1.2286(5) 0.103(5) Uiso 0.25 1 d PD . 2
Cl36 Cl 0.4861(6) -0.1589(12) 1.2316(6) 0.108(5) Uiso 0.25 1 d PD . 2
C113 C 0.5222(14) -0.2386(19) 1.2646(6) 0.18(2) Uiso 0.25 1 d PD . 3
Cl37 Cl 0.5057(11) -0.299(2) 1.2185(8) 0.177(11) Uiso 0.25 1 d PD . 3
Cl38 Cl 0.5000 -0.1354(8) 1.2500 0.101(4) Uiso 0.50 2 d SPD . 3

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 0.0513(6) 0.1029(8) 0.0390(5) -0.0134(5) -0.0003(4) 0.0233(5)
Pd2 0.0614(6) 0.0662(7) 0.0446(5) -0.0035(4) 0.0099(4) -0.0141(4)
N1 0.042(5) 0.111(8) 0.043(5) -0.007(5) 0.003(4) 0.022(5)
N2 0.069(6) 0.060(6) 0.064(6) 0.006(5) 0.025(5) 0.032(5)
N3 0.057(5) 0.048(5) 0.039(5) -0.009(4) 0.004(4) 0.002(4)
N4 0.065(6) 0.059(6) 0.045(5) 0.000(5) 0.016(5) -0.017(5)
N5 0.057(6) 0.075(7) 0.043(5) 0.002(5) 0.002(4) -0.008(5)
N8 0.054(6) 0.113(8) 0.035(5) -0.005(5) -0.005(4) 0.018(6)
C1 0.077(9) 0.136(13) 0.032(6) -0.001(7) 0.011(6) 0.027(9)
C2 0.066(9) 0.192(17) 0.040(7) 0.020(9) 0.006(7) 0.047(10)
C3 0.067(9) 0.163(15) 0.053(8) 0.031(9) 0.017(7) 0.054(10)
C4 0.054(7) 0.098(9) 0.046(7) 0.009(6) 0.015(6) 0.026(7)
C5 0.067(8) 0.088(9) 0.041(6) 0.001(6) 0.011(6) 0.037(7)
C6 0.057(8) 0.086(10) 0.074(9) 0.024(8) 0.019(6) 0.031(7)
C8 0.060(7) 0.049(8) 0.064(7) 0.001(6) 0.022(6) 0.020(6)
C9 0.095(10) 0.047(8) 0.112(11) 0.008(8) 0.057(9) 0.015(7)
Cl1 0.070(2) 0.122(3) 0.061(2) -0.0136(19) -0.0031(16) 0.005(2)
Cl2 0.0528(17) 0.111(3) 0.0482(16) -0.0246(16) 0.0035(13) 0.0184(16)
Cl3 0.074(2) 0.078(2) 0.0657(19) -0.0193(16) 0.0198(16) -0.0260(17)
Cl4 0.070(2) 0.065(2) 0.081(2) 0.0060(16) 0.0075(16) -0.0112(16)
O1 0.107(8) 0.091(7) 0.104(7) 0.046(6) 0.043(6) 0.053(6)
O2 0.076(5) 0.054(6) 0.048(4) -0.006(4) 0.012(4) -0.003(4)
C10 0.080(10) 0.057(8) 0.128(13) -0.024(9) 0.038(9) 0.003(7)
C11 0.064(8) 0.058(8) 0.096(10) -0.008(7) 0.032(7) 0.010(7)
C12 0.076(9) 0.084(10) 0.117(12) -0.054(9) 0.028(9) 0.005(8)
C13 0.077(10) 0.110(13) 0.094(11) -0.043(10) 0.032(8) 0.006(9)
C14 0.066(8) 0.090(10) 0.071(9) -0.028(8) 0.022(7) -0.001(7)
C15 0.051(7) 0.064(8) 0.073(8) -0.018(6) 0.016(6) 0.009(6)
C16 0.049(6) 0.050(7) 0.069(8) -0.011(6) 0.022(6) 0.008(6)
C17 0.044(6) 0.064(8) 0.068(8) -0.005(6) 0.016(6) 0.015(6)
C18 0.055(7) 0.062(8) 0.052(7) -0.014(6) 0.016(5) 0.008(6)
C19 0.063(8) 0.060(8) 0.056(7) -0.012(6) 0.014(6) 0.012(6)
C20 0.063(8) 0.093(10) 0.073(9) 0.006(8) 0.019(7) 0.033(7)
C21 0.078(10) 0.120(14) 0.075(10) 0.004(9) 0.011(8) 0.038(10)
C22 0.068(10) 0.164(18) 0.087(12) 0.016(13) -0.014(8) 0.042(12)
C23 0.082(10) 0.111(12) 0.065(9) -0.027(9) -0.014(8) 0.014(9)
C24 0.088(9) 0.052(8) 0.050(7) -0.010(6) 0.002(6) -0.004(6)
C24A 0.094(10) 0.084(11) 0.068(9) -0.008(8) 0.017(8) 0.031(9)
C25 0.071(9) 0.073(9) 0.069(9) -0.022(7) 0.005(7) -0.007(7)
C27 0.062(7) 0.057(8) 0.049(7) -0.002(6) 0.015(6) 0.010(6)
C28 0.067(7) 0.053(8) 0.040(6) -0.014(6) 0.020(5) -0.013(6)
C29 0.062(7) 0.058(7) 0.046(6) -0.009(6) 0.027(6) -0.011(6)
C30 0.066(8) 0.069(8) 0.045(7) -0.012(6) 0.007(6) 0.001(6)
C31 0.082(9) 0.056(8) 0.062(8) -0.019(6) 0.018(7) -0.014(7)
C32 0.086(9) 0.060(8) 0.038(6) -0.006(6) 0.015(6) -0.015(7)
C33 0.068(8) 0.045(7) 0.049(7) -0.006(5) 0.014(6) -0.011(6)
Cl18 0.130(6) 0.219(8) 0.111(5) 0.007(5) 0.046(4) -0.038(6)
Cl21 0.104(3) 0.166(4) 0.078(3) 0.030(3) 0.019(2) -0.006(3)
Cl22 0.130(5) 0.103(4) 0.114(5) 0.022(4) 0.058(4) 0.029(4)
Cl28 0.087(5) 0.062(4) 0.097(5) 0.022(4) -0.014(4) -0.013(3)
Cl30 0.214(7) 0.185(6) 0.156(5) -0.008(5) 0.083(5) -0.061(5)
Cl31 0.214(7) 0.185(6) 0.156(5) -0.008(5) 0.083(5) -0.061(5)
Cl32 0.160(9) 0.114(7) 0.099(6) 0.021(5) 0.020(6) -0.010(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
Pd1 N1 1.996(9) . ?
Pd1 N8 2.023(9) . ?
Pd1 Cl1 2.291(4) . ?
Pd1 Cl2 2.296(4) . ?
Pd2 N4 1.994(10) . ?
Pd2 N5 2.000(9) . ?
Pd2 Cl3 2.291(3) . ?
Pd2 Cl4 2.303(3) . ?
N1 C5 1.347(14) . ?
N1 C1 1.366(14) . ?
N2 C6 1.367(15) . ?
N2 C8 1.396(14) . ?
N3 C28 1.319(14) . ?
N3 C27 1.403(13) . ?
N4 C33 1.344(13) . ?
N4 C32 1.374(14) . ?
N5 C34A 1.334(13) . ?
N5 C38A 1.350(13) . ?
N5 C34 1.375(14) . ?
N5 C38 1.380(14) . ?
N8 C64 1.332(13) . ?
N8 C65A 1.349(13) . ?
N8 C65 1.378(13) . ?
N8 C64A 1.387(13) . ?
C1 C2 1.363(18) . ?
C2 C3 1.37(2) . ?
C3 C4 1.404(17) . ?
C4 C5 1.388(15) . ?
C4 C6 1.487(18) . ?
C6 O1 1.200(14) . ?
C8 C17 1.384(16) . ?
C8 C9 1.386(17) . ?
C9 C10 1.370(19) . ?
O2 C28 1.237(13) . ?
C10 C11 1.427(19) . ?
C11 C16 1.366(16) . ?
C11 C12 1.432(18) . ?
C12 C13 1.38(2) . ?
C13 C14 1.377(19) . ?
C14 C15 1.359(16) . ?
C15 C16 1.430(16) . ?
C16 C17 1.432(15) . ?
C17 C18 1.486(16) . ?
C18 C27 1.393(16) . ?
C18 C19 1.417(16) . ?
C19 C20 1.418(17) . ?
C19 C24A 1.423(19) . ?
C20 C21 1.373(19) . ?
C21 C22 1.39(2) . ?
C22 C23 1.35(2) . ?
C23 C24A 1.427(18) . ?
C24 C25 1.368(16) . ?
C24 C27 1.411(16) . ?
C24A C25 1.405(18) . ?
C28 C29 1.504(15) . ?
C29 C33 1.383(15) . ?
C29 C30 1.400(15) . ?
C30 C31 1.386(15) . ?
C31 C32 1.369(17) . ?
C40 C41 1.413(16) . ?
C40 C49 1.420(14) . ?
C40 N6 1.422(15) . ?
C41 C42 1.395(14) . ?
C42 C43 1.392(15) . ?
C43 C44 1.403(14) . ?
C43 C48 1.411(16) . ?
C44 C45 1.388(15) . ?
C45 C46 1.404(16) . ?
C46 C47 1.419(14) . ?
C47 C48 1.423(14) . ?
C48 C49 1.443(12) . ?
C49 C50 1.435(13) . ?
C40A C41A 1.404(17) . ?
C40A N6A 1.419(14) . ?
C40A C49A 1.421(14) . ?
C41A C42A 1.383(15) . ?
C42A C43A 1.396(15) . ?
C43A C44A 1.396(15) . ?
C43A C48A 1.408(17) . ?
C44A C45A 1.391(16) . ?
C45A C46A 1.404(17) . ?
C46A C47A 1.426(14) . ?
C47A C48A 1.428(15) . ?
C48A C49A 1.431(13) . ?
C49A C50A 1.416(14) . ?
C50 C59 1.420(14) . ?
C50 C51 1.446(13) . ?
C51 C56 1.419(17) . ?
C51 C52 1.430(15) . ?
C52 C53 1.38(3) . ?
C53 C54 1.399(17) . ?
C54 C55 1.387(15) . ?
C55 C56 1.396(14) . ?
C56 C57 1.395(15) . ?
C57 C58 1.378(14) . ?
C58 C59 1.393(17) . ?
C59 N7 1.408(14) . ?
C50A C59A 1.415(14) . ?
C50A C51A 1.432(13) . ?
C51A C56A 1.414(17) . ?
C51A C52A 1.424(15) . ?
C52A C53A 1.42(3) . ?
C53A C54A 1.399(17) . ?
C54A C55A 1.382(16) . ?
C55A C56A 1.414(15) . ?
C56A C57A 1.395(15) . ?
C57A C58A 1.394(14) . ?
C58A C59A 1.405(17) . ?
C59A N7A 1.439(15) . ?
N7 C60 1.339(17) . ?
O3 C39 1.25(3) . ?
O4 C60 1.20(3) . ?
C60 C61 1.546(18) . ?
C61 C62 1.345(15) . ?
C61 C65 1.386(17) . ?
C62 C63 1.352(15) . ?
C63 C64 1.392(16) . ?
C34 C35 1.404(15) . ?
C35 C36 1.374(15) . ?
C35 C39 1.531(18) . ?
C36 C37 1.358(16) . ?
C37 C38 1.398(16) . ?
C39 N6 1.346(17) . ?
C34A C35A 1.386(16) . ?
C35A C36A 1.366(15) . ?
C35A C39A 1.522(17) . ?
C36A C37A 1.353(16) . ?
C37A C38A 1.393(16) . ?
C39A O3A 1.18(3) . ?
C39A N6A 1.349(16) . ?
N7A C60A 1.347(17) . ?
C60A O4A 1.25(3) . ?
C60A C61A 1.534(18) . ?
C61A C65A 1.36(2) . ?
C61A C62A 1.386(15) . ?
C62A C63A 1.356(15) . ?
C63A C64A 1.413(16) . ?
C100 Cl10 1.711(13) . ?
C100 Cl11 1.732(19) . ?
C102 Cl14 1.73(2) . ?
C102 Cl15 1.74(2) . ?
C103 Cl17 1.74(2) . ?
C103 Cl16 1.75(2) . ?
C104 Cl19 1.693(17) . ?
C104 Cl18 1.723(15) . ?
C104 Cl20 1.771(17) . ?
Cl21 C105 1.788(14) . ?
C105 Cl22 1.753(15) . ?
C106 Cl25 1.73(2) . ?
C106 Cl24 1.75(2) . ?
C107 Cl26 1.74(2) . ?
C107 Cl27 1.75(2) . ?
C108 Cl28 1.722(12) . ?
C108 Cl28 1.722(12) 2_657 ?
C109 Cl29 1.727(19) . ?
C109 Cl30 1.738(19) . ?
C110 Cl32 1.784(17) . ?
C111 Cl33 1.71(2) . ?
C111 Cl34 1.73(2) . ?
C112 Cl36 1.22(2) 2_657 ?
C112 C112 1.51(7) 2_657 ?
C112 Cl35 1.732(19) . ?
C112 Cl36 1.816(17) . ?
C112 Cl35 2.12(6) 2_657 ?
Cl35 C112 2.12(6) 2_657 ?
Cl36 C112 1.22(2) 2_657 ?
Cl36 Cl36 1.34(4) 2_657 ?
Cl37 C113 1.53(5) 2_657 ?
Cl37 Cl37 2.35(6) 2_657 ?
Cl38 C113 1.696(18) 2_657 ?

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 N8 178.1(4) . . ?
N1 Pd1 Cl1 89.8(3) . . ?
N8 Pd1 Cl1 90.8(3) . . ?
N1 Pd1 Cl2 88.1(3) . . ?
N8 Pd1 Cl2 91.2(3) . . ?
Cl1 Pd1 Cl2 177.56(12) . . ?
N4 Pd2 N5 174.4(3) . . ?
N4 Pd2 Cl3 90.2(3) . . ?
N5 Pd2 Cl3 90.4(3) . . ?
N4 Pd2 Cl4 89.8(3) . . ?
N5 Pd2 Cl4 89.7(3) . . ?
Cl3 Pd2 Cl4 179.76(13) . . ?
C5 N1 C1 118.8(10) . . ?
C5 N1 Pd1 121.6(7) . . ?
C1 N1 Pd1 119.5(8) . . ?
C6 N2 C8 124.7(10) . . ?
C28 N3 C27 130.4(9) . . ?
C33 N4 C32 118.5(10) . . ?
C33 N4 Pd2 117.7(8) . . ?
C32 N4 Pd2 123.8(8) . . ?
C34A N5 C38A 122.2(14) . . ?
C34A N5 C34 5(3) . . ?
C38A N5 C34 121.8(15) . . ?
C34A N5 C38 114.3(14) . . ?
C38A N5 C38 15(2) . . ?
C34 N5 C38 115.1(14) . . ?
C34A N5 Pd2 118.3(10) . . ?
C38A N5 Pd2 118.9(10) . . ?
C34 N5 Pd2 117.7(10) . . ?
C38 N5 Pd2 127.2(10) . . ?
C64 N8 C65A 112.5(14) . . ?
C64 N8 C65 120.3(12) . . ?
C65A N8 C65 13.3(17) . . ?
C64 N8 C64A 23.7(12) . . ?
C65A N8 C64A 117.5(12) . . ?
C65 N8 C64A 119.7(12) . . ?
C64 N8 Pd1 121.2(9) . . ?
C65A N8 Pd1 123.8(10) . . ?
C65 N8 Pd1 118.3(9) . . ?
C64A N8 Pd1 118.2(8) . . ?
C2 C1 N1 120.6(12) . . ?
C1 C2 C3 121.5(12) . . ?
C2 C3 C4 118.6(12) . . ?
C5 C4 C3 118.1(11) . . ?
C5 C4 C6 122.0(10) . . ?
C3 C4 C6 119.9(11) . . ?
N1 C5 C4 122.4(10) . . ?
O1 C6 N2 124.0(12) . . ?
O1 C6 C4 121.4(12) . . ?
N2 C6 C4 114.6(11) . . ?
C17 C8 C9 121.5(11) . . ?
C17 C8 N2 118.5(11) . . ?
C9 C8 N2 120.0(11) . . ?
C10 C9 C8 119.2(12) . . ?
C9 C10 C11 121.8(13) . . ?
C16 C11 C10 117.6(12) . . ?
C16 C11 C12 121.4(13) . . ?
C10 C11 C12 121.0(13) . . ?
C13 C12 C11 119.0(13) . . ?
C12 C13 C14 120.2(13) . . ?
C15 C14 C13 120.5(13) . . ?
C14 C15 C16 121.9(12) . . ?
C11 C16 C15 116.9(10) . . ?
C11 C16 C17 121.7(11) . . ?
C15 C16 C17 121.4(11) . . ?
C8 C17 C16 117.8(11) . . ?
C8 C17 C18 118.9(10) . . ?
C16 C17 C18 123.2(10) . . ?
C27 C18 C19 119.8(11) . . ?
C27 C18 C17 120.4(10) . . ?
C19 C18 C17 119.7(11) . . ?
C18 C19 C20 123.2(12) . . ?
C18 C19 C24A 119.6(11) . . ?
C20 C19 C24A 117.2(11) . . ?
C21 C20 C19 121.4(14) . . ?
C20 C21 C22 120.5(15) . . ?
C23 C22 C21 120.7(15) . . ?
C22 C23 C24A 120.6(16) . . ?
C25 C24 C27 119.0(11) . . ?
C25 C24A C19 118.0(12) . . ?
C25 C24A C23 122.4(14) . . ?
C19 C24A C23 119.5(13) . . ?
C24 C25 C24A 122.8(12) . . ?
C18 C27 N3 117.6(10) . . ?
C18 C27 C24 120.6(10) . . ?
N3 C27 C24 121.8(10) . . ?
O2 C28 N3 124.6(10) . . ?
O2 C28 C29 119.0(11) . . ?
N3 C28 C29 116.3(10) . . ?
C33 C29 C30 118.5(10) . . ?
C33 C29 C28 117.9(10) . . ?
C30 C29 C28 123.4(11) . . ?
C31 C30 C29 118.4(11) . . ?
C32 C31 C30 120.7(11) . . ?
C31 C32 N4 120.9(10) . . ?
N4 C33 C29 122.9(10) . . ?
C41 C40 C49 123.4(10) . . ?
C41 C40 N6 118.5(16) . . ?
C49 C40 N6 118.1(16) . . ?
C42 C41 C40 119.8(12) . . ?
C43 C42 C41 119.7(17) . . ?
C42 C43 C44 118.8(16) . . ?
C42 C43 C48 120.3(11) . . ?
C44 C43 C48 120.9(11) . . ?
C45 C44 C43 118.9(17) . . ?
C44 C45 C46 121.1(11) . . ?
C45 C46 C47 121.4(11) . . ?
C46 C47 C48 116.9(14) . . ?
C43 C48 C47 120.8(10) . . ?
C43 C48 C49 122.6(9) . . ?
C47 C48 C49 116.6(13) . . ?
C40 C49 C50 119.6(13) . . ?
C40 C49 C48 114.2(12) . . ?
C50 C49 C48 125.9(13) . . ?
C41A C40A N6A 118.3(15) . . ?
C41A C40A C49A 122.2(10) . . ?
N6A C40A C49A 119.5(17) . . ?
C42A C41A C40A 120.2(12) . . ?
C41A C42A C43A 120.0(18) . . ?
C42A C43A C44A 119.2(18) . . ?
C42A C43A C48A 120.2(12) . . ?
C44A C43A C48A 120.5(12) . . ?
C45A C44A C43A 118.9(18) . . ?
C44A C45A C46A 120.9(13) . . ?
C45A C46A C47A 121.1(12) . . ?
C46A C47A C48A 116.0(15) . . ?
C43A C48A C47A 121.6(11) . . ?
C43A C48A C49A 121.4(10) . . ?
C47A C48A C49A 116.9(14) . . ?
C50A C49A C40A 120.4(14) . . ?
C50A C49A C48A 123.7(15) . . ?
C40A C49A C48A 115.9(12) . . ?
C59 C50 C49 118.9(14) . . ?
C59 C50 C51 114.4(12) . . ?
C49 C50 C51 126.2(14) . . ?
C56 C51 C52 119.2(14) . . ?
C56 C51 C50 121.5(9) . . ?
C52 C51 C50 119.3(17) . . ?
C53 C52 C51 119(2) . . ?
C52 C53 C54 120.3(12) . . ?
C55 C54 C53 121.5(12) . . ?
C54 C55 C56 119.3(18) . . ?
C57 C56 C55 119.8(17) . . ?
C57 C56 C51 119.9(12) . . ?
C55 C56 C51 120.2(12) . . ?
C58 C57 C56 120.4(18) . . ?
C57 C58 C59 119.7(13) . . ?
C58 C59 N7 118.5(15) . . ?
C58 C59 C50 124.0(10) . . ?
N7 C59 C50 117.5(16) . . ?
C59A C50A C49A 118.8(15) . . ?
C59A C50A C51A 116.0(12) . . ?
C49A C50A C51A 124.9(15) . . ?
C56A C51A C52A 121.1(14) . . ?
C56A C51A C50A 122.0(10) . . ?
C52A C51A C50A 117.0(16) . . ?
C53A C52A C51A 117(2) . . ?
C54A C53A C52A 121.7(12) . . ?
C55A C54A C53A 121.2(13) . . ?
C54A C55A C56A 118.9(18) . . ?
C57A C56A C55A 120.1(17) . . ?
C57A C56A C51A 119.5(11) . . ?
C55A C56A C51A 120.3(12) . . ?
C58A C57A C56A 120.0(17) . . ?
C57A C58A C59A 120.4(12) . . ?
C58A C59A C50A 122.1(10) . . ?
C58A C59A N7A 120.3(15) . . ?
C50A C59A N7A 117.7(17) . . ?
C60 N7 C59 124.1(19) . . ?
O4 C60 N7 120(2) . . ?
O4 C60 C61 127(2) . . ?
N7 C60 C61 113(2) . . ?
C62 C61 C65 118.4(13) . . ?
C62 C61 C60 126(2) . . ?
C65 C61 C60 115.4(19) . . ?
C61 C62 C63 122.1(18) . . ?
C62 C63 C64 119.0(13) . . ?
N8 C64 C63 119.9(10) . . ?
N8 C65 C61 120.0(10) . . ?
N5 C34 C35 122.9(11) . . ?
C36 C35 C34 119.8(12) . . ?
C36 C35 C39 117(2) . . ?
C34 C35 C39 123.5(19) . . ?
C37 C36 C35 119.0(17) . . ?
C36 C37 C38 120.0(12) . . ?
N5 C38 C37 123.2(11) . . ?
O3 C39 N6 125(2) . . ?
O3 C39 C35 119(2) . . ?
N6 C39 C35 116(2) . . ?
C39 N6 C40 123.7(19) . . ?
N5 C34A C35A 119.0(10) . . ?
C36A C35A C34A 120.2(13) . . ?
C36A C35A C39A 126(2) . . ?
C34A C35A C39A 113.5(19) . . ?
C37A C36A C35A 119.7(18) . . ?
C36A C37A C38A 120.1(12) . . ?
N5 C38A C37A 118.6(11) . . ?
O3A C39A N6A 126(2) . . ?
O3A C39A C35A 119(2) . . ?
N6A C39A C35A 115(2) . . ?
C39A N6A C40A 120.9(17) . . ?
C60A N7A C59A 117.1(19) . . ?
O4A C60A N7A 127.6(19) . . ?
O4A C60A C61A 114.6(19) . . ?
N7A C60A C61A 118(2) . . ?
C65A C61A C62A 122.4(11) . . ?
C65A C61A C60A 122.0(17) . . ?
C62A C61A C60A 115.3(17) . . ?
C63A C62A C61A 117.7(16) . . ?
C62A C63A C64A 119.5(12) . . ?
N8 C64A C63A 121.3(9) . . ?
N8 C65A C61A 121.4(11) . . ?
Cl10 C100 Cl11 106.9(17) . . ?
Cl14 C102 Cl15 117(3) . . ?
Cl17 C103 Cl16 141(6) . . ?
Cl19 C104 Cl18 127.3(14) . . ?
Cl19 C104 Cl20 40.9(10) . . ?
Cl18 C104 Cl20 92.9(12) . . ?
Cl22 C105 Cl21 104.0(9) . . ?
Cl25 C106 Cl24 112(2) . . ?
Cl26 C107 Cl27 130(3) . . ?
Cl28 C108 Cl28 113.8(13) . 2_657 ?
Cl29 C109 Cl30 117.0(16) . . ?
Cl33 C111 Cl34 115(2) . . ?
Cl36 C112 C112 83(3) 2_657 2_657 ?
Cl36 C112 Cl35 139(2) 2_657 . ?
C112 C112 Cl35 81.1(16) 2_657 . ?
Cl36 C112 Cl36 47.5(17) 2_657 . ?
C112 C112 Cl36 41.8(11) 2_657 . ?
Cl35 C112 Cl36 98.6(13) . . ?
Cl36 C112 Cl35 104(3) 2_657 2_657 ?
C112 C112 Cl35 54(2) 2_657 2_657 ?
Cl35 C112 Cl35 96(2) . 2_657 ?
Cl36 C112 Cl35 89.4(18) . 2_657 ?
C112 Cl35 C112 44.9(17) . 2_657 ?
C112 Cl36 Cl36 90.3(17) 2_657 2_657 ?
C112 Cl36 C112 56(3) 2_657 . ?
Cl36 Cl36 C112 42.2(10) 2_657 . ?
C113 Cl37 Cl37 49.2(16) 2_657 2_657 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A Cl3 0.88 2.57 3.330(9) 144.9 2_656
N7 H7A Cl4 0.88 2.73 3.61(2) 176.6 2_656
N7A H7AA Cl4 0.88 2.42 3.30(2) 172.6 2_656
N6 H6A O2 0.88 2.09 2.89(2) 151.1 2_656
N6A H6AA O2 0.88 2.31 3.02(2) 138.0 2_656

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        21.97
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.123