# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
#TrackingRef '13.cif'
_journal_coden_Cambridge         222

#:----------------------------------------------------------------------------
#:---------------------------HEADER-------------------------------------------
#:----------------------------------------------------------------------------

_publ_contact_author_name        'P. Klufers'
_publ_contact_author_address     
;
Department Chemie der Ludwig-Maximilians Universit\"at
Butenandtstra\&se 5-13 (Haus D)
D-81377 Munchen
;

loop_
_publ_author_name
_publ_author_address

'T. Schwarz'
;
Department Chemie der Ludwig-Maximilians Universit\"at
Butenandtstra\&se 5-13 (Haus D)
D-81377 Munchen
;
'D. Hes'
;
Department Chemie der Ludwig-Maximilians Universit\"at
Butenandtstra\&se 5-13 (Haus D)
D-81377 Munchen
;
'P. Klufers'
;
Department Chemie der Ludwig-Maximilians Universit\"at
Butenandtstra\&se 5-13 (Haus D)
D-81377 Munchen
;

_publ_contact_author_email       kluef@cup.uni-muenchen.de

_publ_requested_journal          'Dalton Trans.'
_publ_section_title              
;
Metal Chelation by the Common 2-Amino-2-Deoxy-,
2-N-Acetylamino-2-Deoxy-, and 2-Deoxy-Hexoses
;

data_13
_database_code_depnum_ccdc_archive 'CCDC 765816'
#TrackingRef '13.cif'
#:----------------------------------------------------------------------------
#:---------------------------CRYSTAL DATA-------------------------------------
#:----------------------------------------------------------------------------

_audit_author_name               'S. Albrecht'
_audit_block_code                Pd_en_2-dGalf1,3,5,6H-4_lo119_schwarz
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_creation_date             
;
'Wed Oct 31 13:16:36 2007'
;

_chemical_name_systematic        ?
_chemical_compound_source        
;
20 mg (0.12 mmol) 2-Deoxy-D-galactose werden in
1.22 mL (0.36 mmol) einer 0.3 M Pd-en aufgel\"ost und etwa 20 Stunden
im Eisbad geruehrt. Nach S\"attigung der L\"osung mit Aceton
entstehen nach ca. 2
Tagen schwach gelbe Kristalle.
;

_chemical_name_common            
;
[Pd2(en)2(2-Deoxy-/b-D-Galf1,3,5,6H-4)]*8H2O
;
_chemical_formula_moiety         'C10 H24 N4 O5 Pd2, 8(H2 O)'
_chemical_formula_sum            'C10 H40 N4 O13 Pd2'
_chemical_formula_weight         637.28
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   10.1214(7)
_cell_length_b                   8.5521(10)
_cell_length_c                   12.8909(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.738(5)
_cell_angle_gamma                90.00
_cell_volume                     1115.30(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.6844
_cell_measurement_theta_max      27.4995
_cell_special_details            ?

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.8977(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   
;
J. de Meulenaer, H. Tompa, The absorption correction in crystal structure
analysis, Acta Cryst. 1965, 19, 1014-1018.
N. W. Alcock, Analytical Method for Absorption Correction, Crystallogr.
Comput. 1970, 271-278.
;
_exptl_special_details           ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

_diffrn_ambient_temperature      200(2)
_diffr_source_type               ?
_diffr_source_power              ?
_diffr_source_voltage            ?
_diffr_source_current            ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9809
_diffrn_special_details          ?
_diffrn_reflns_number            12615
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         27.53
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.997

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.077

_reflns_number_total             5137
_reflns_number_gt                4664
_reflns_threshold_expression     >2sigma(I)
_reflns_special_details          ?

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_solution    
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;

_computing_structure_refinement  
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.049(19)
_refine_ls_number_reflns         5137
_refine_ls_number_parameters     311
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0436
_refine_ls_wR_factor_gt          0.0428
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_special_details          
;
1 common U for all H atoms
riding with U(H)=1.2*U(C) for CH2, aromatic CH and normal CH
and U(H)=1.5*U(C) for OH and CH3
C-bonded H: constr
O-bonded H: constr
water O-bonded H: 1 common O-H, which refined to 0.79465\%A,
H...H fixed to the 1.57fold of O-H (forcing H-O-H to 105\%
;

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 0.982388(18) 0.77362(2) 0.064805(14) 0.01087(5) Uani 1 1 d . . .
Pd2 Pd 0.410564(18) 0.75458(2) 0.430611(14) 0.01056(5) Uani 1 1 d . . .
O1 O 0.4468(2) 0.5788(2) 0.33088(16) 0.0138(4) Uani 1 1 d . . .
O3 O 0.5068(2) 0.9272(2) 0.35666(15) 0.0126(4) Uani 1 1 d . . .
O4 O 0.6574(2) 0.6214(2) 0.26677(16) 0.0161(4) Uani 1 1 d . . .
O5 O 0.80204(17) 0.7968(2) 0.12442(13) 0.0128(4) Uani 1 1 d . . .
O6 O 1.04915(16) 0.7560(3) 0.21172(12) 0.0135(4) Uani 1 1 d . . .
N1 N 0.3089(3) 0.5964(3) 0.51418(19) 0.0131(5) Uani 1 1 d . . .
H711 H 0.2637 0.5286 0.4705 0.016 Uiso 1 1 calc R . .
H712 H 0.3661 0.5393 0.5561 0.016 Uiso 1 1 calc R . .
N2 N 0.3541(2) 0.9081(3) 0.54219(19) 0.0139(6) Uani 1 1 d . . .
H721 H 0.4266 0.9613 0.5685 0.017 Uiso 1 1 calc R . .
H722 H 0.2955 0.9798 0.5140 0.017 Uiso 1 1 calc R . .
N3 N 0.9221(2) 0.7909(3) -0.08762(16) 0.0143(5) Uani 1 1 d . . .
H731 H 0.8838 0.6986 -0.1097 0.017 Uiso 1 1 calc R . .
H732 H 0.8609 0.8698 -0.0960 0.017 Uiso 1 1 calc R . .
N4 N 1.1645(2) 0.7493(3) 0.00508(15) 0.0131(5) Uani 1 1 d . . .
H741 H 1.2134 0.8385 0.0174 0.016 Uiso 1 1 calc R . .
H742 H 1.2080 0.6666 0.0365 0.016 Uiso 1 1 calc R . .
C1 C 0.5178(3) 0.6131(4) 0.2426(2) 0.0142(6) Uani 1 1 d . . .
H1 H 0.5006 0.5307 0.1889 0.017 Uiso 1 1 calc R . .
C2 C 0.4866(3) 0.7729(5) 0.19660(19) 0.0165(6) Uani 1 1 d . . .
H21 H 0.3915 0.7981 0.2014 0.020 Uiso 1 1 calc R . .
H22 H 0.5119 0.7788 0.1231 0.020 Uiso 1 1 calc R . .
C3 C 0.5718(3) 0.8823(4) 0.2650(2) 0.0123(6) Uani 1 1 d . . .
H3 H 0.5978 0.9768 0.2249 0.015 Uiso 1 1 calc R . .
C4 C 0.6945(2) 0.7794(4) 0.29096(19) 0.0120(5) Uani 1 1 d . . .
H4 H 0.7148 0.7866 0.3672 0.014 Uiso 1 1 calc R . .
C5 C 0.8190(3) 0.8208(3) 0.2332(2) 0.0133(6) Uani 1 1 d . . .
H5 H 0.8380 0.9342 0.2451 0.016 Uiso 1 1 calc R . .
C6 C 0.9371(3) 0.7278(3) 0.2744(2) 0.0131(6) Uani 1 1 d . . .
H61 H 0.9583 0.7588 0.3471 0.016 Uiso 1 1 calc R . .
H62 H 0.9156 0.6149 0.2737 0.016 Uiso 1 1 calc R . .
C7 C 0.2906(3) 0.8195(3) 0.6264(2) 0.0167(7) Uani 1 1 d . . .
H71 H 0.2294 0.8883 0.6638 0.020 Uiso 1 1 calc R . .
H72 H 0.3586 0.7802 0.6766 0.020 Uiso 1 1 calc R . .
C8 C 0.2156(3) 0.6845(4) 0.5778(2) 0.0170(6) Uani 1 1 d . . .
H81 H 0.1800 0.6162 0.6323 0.020 Uiso 1 1 calc R . .
H82 H 0.1408 0.7236 0.5338 0.020 Uiso 1 1 calc R . .
C9 C 1.0408(3) 0.8251(4) -0.1485(2) 0.0190(7) Uani 1 1 d . . .
H91 H 1.0662 0.9364 -0.1404 0.023 Uiso 1 1 calc R . .
H92 H 1.0223 0.8042 -0.2230 0.023 Uiso 1 1 calc R . .
C10 C 1.1505(3) 0.7213(4) -0.1081(2) 0.0179(7) Uani 1 1 d . . .
H101 H 1.1288 0.6102 -0.1219 0.022 Uiso 1 1 calc R . .
H102 H 1.2340 0.7467 -0.1424 0.022 Uiso 1 1 calc R . .
O91 O 0.1113(2) 0.0767(3) 0.47023(18) 0.0209(5) Uani 1 1 d D . .
H911 H 0.053(3) 0.031(4) 0.496(2) 0.031 Uiso 1 1 d D . .
H912 H 0.098(3) 0.064(5) 0.4096(10) 0.031 Uiso 1 1 d D . .
O92 O 0.1969(2) 0.5021(3) 0.25326(18) 0.0171(5) Uani 1 1 d D . .
H921 H 0.2674(18) 0.526(3) 0.276(3) 0.026 Uiso 1 1 d D . .
H922 H 0.162(3) 0.585(2) 0.244(3) 0.026 Uiso 1 1 d D . .
O93 O 0.6475(2) 0.9703(3) -0.00541(18) 0.0199(5) Uani 1 1 d D . .
H931 H 0.692(3) 0.927(4) 0.0372(19) 0.030 Uiso 1 1 d D . .
H932 H 0.604(3) 1.028(3) 0.028(2) 0.030 Uiso 1 1 d D . .
O94 O 0.3779(2) 0.1707(3) 0.28868(18) 0.0259(5) Uani 1 1 d D . .
H941 H 0.406(3) 0.247(2) 0.315(2) 0.039 Uiso 1 1 d D . .
H942 H 0.403(4) 0.101(3) 0.326(2) 0.039 Uiso 1 1 d D . .
O95 O 0.0848(2) 0.4005(3) 0.43294(19) 0.0214(5) Uani 1 1 d D . .
H951 H 0.097(3) 0.3103(17) 0.443(2) 0.032 Uiso 1 1 d D . .
H952 H 0.115(4) 0.417(3) 0.3783(16) 0.032 Uiso 1 1 d D . .
O96 O 0.4926(3) 0.2122(3) 0.09709(17) 0.0245(5) Uani 1 1 d D . .
H961 H 0.470(3) 0.215(4) 0.1551(13) 0.037 Uiso 1 1 d D . .
H962 H 0.477(4) 0.298(2) 0.076(2) 0.037 Uiso 1 1 d D . .
O97 O 0.1199(2) 0.0468(3) 0.25962(19) 0.0225(5) Uani 1 1 d D . .
H971 H 0.114(3) -0.042(2) 0.238(3) 0.034 Uiso 1 1 d D . .
H972 H 0.1973(14) 0.057(4) 0.267(3) 0.034 Uiso 1 1 d D . .
O98 O 0.7080(3) 0.5413(3) 0.0120(2) 0.0327(7) Uani 1 1 d D . .
H981 H 0.729(3) 0.610(3) 0.050(3) 0.049 Uiso 1 1 d D . .
H982 H 0.635(2) 0.562(5) -0.007(3) 0.049 Uiso 1 1 d D . .

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 0.01077(10) 0.01248(10) 0.00947(9) 0.00036(11) 0.00212(7) 0.00132(10)
Pd2 0.00857(9) 0.01348(11) 0.00969(9) 0.00039(11) 0.00147(7) 0.00035(10)
O1 0.0124(11) 0.0153(10) 0.0137(11) 0.0003(8) 0.0022(9) -0.0016(8)
O3 0.0126(11) 0.0134(10) 0.0121(11) 0.0002(8) 0.0049(9) 0.0014(8)
O4 0.0127(11) 0.0136(10) 0.0224(11) 0.0002(9) 0.0056(9) 0.0011(8)
O5 0.0114(9) 0.0200(11) 0.0071(8) 0.0009(8) 0.0027(7) 0.0013(8)
O6 0.0116(8) 0.0192(10) 0.0099(8) -0.0006(11) 0.0029(6) 0.0006(10)
N1 0.0138(13) 0.0124(12) 0.0132(13) 0.0005(10) 0.0021(10) 0.0021(10)
N2 0.0132(14) 0.0125(12) 0.0160(14) 0.0016(10) 0.0031(11) -0.0011(10)
N3 0.0137(11) 0.0158(14) 0.0137(10) 0.0017(10) 0.0029(9) 0.0028(10)
N4 0.0143(10) 0.0135(12) 0.0116(10) 0.0030(12) 0.0025(8) 0.0006(12)
C1 0.0141(16) 0.0181(16) 0.0103(15) -0.0018(12) -0.0001(12) 0.0010(12)
C2 0.0166(12) 0.0233(15) 0.0095(11) -0.0008(16) -0.0003(9) 0.0022(16)
C3 0.0117(16) 0.0166(15) 0.0088(15) 0.0030(12) 0.0028(12) 0.0043(12)
C4 0.0138(12) 0.0133(14) 0.0091(11) -0.0005(14) 0.0026(9) 0.0042(13)
C5 0.0161(15) 0.0122(13) 0.0118(14) -0.0005(11) 0.0045(12) 0.0003(11)
C6 0.0130(13) 0.0135(17) 0.0130(13) 0.0018(11) 0.0028(10) 0.0016(11)
C7 0.0208(16) 0.0165(15) 0.0135(14) 0.0028(11) 0.0094(13) 0.0021(12)
C8 0.0150(16) 0.0156(15) 0.0208(16) -0.0005(13) 0.0074(13) 0.0003(12)
C9 0.0205(16) 0.0237(17) 0.0129(15) 0.0050(12) 0.0033(12) -0.0015(13)
C10 0.0174(15) 0.0221(18) 0.0146(14) -0.0009(12) 0.0056(11) 0.0014(12)
O91 0.0200(13) 0.0213(12) 0.0214(13) 0.0008(10) 0.0000(10) 0.0012(9)
O92 0.0131(11) 0.0143(11) 0.0238(13) -0.0006(9) -0.0024(10) -0.0014(8)
O93 0.0219(14) 0.0197(12) 0.0179(12) 0.0019(10) -0.0001(10) 0.0020(10)
O94 0.0247(13) 0.0188(11) 0.0340(14) 0.0030(11) -0.0011(10) 0.0050(10)
O95 0.0254(14) 0.0157(11) 0.0232(14) -0.0003(10) 0.0045(11) -0.0005(10)
O96 0.0334(13) 0.0201(11) 0.0200(12) 0.0031(9) 0.0007(11) 0.0048(10)
O97 0.0210(13) 0.0186(11) 0.0275(13) -0.0009(10) -0.0034(11) -0.0023(10)
O98 0.0320(16) 0.0238(13) 0.0413(17) -0.0136(12) -0.0155(13) 0.0119(12)

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 O6 1.9971(16) . ?
Pd1 O5 2.0117(17) . ?
Pd1 N4 2.030(2) . ?
Pd1 N3 2.045(2) . ?
Pd2 O1 2.019(2) . ?
Pd2 O3 2.023(2) . ?
Pd2 N1 2.029(3) . ?
Pd2 N2 2.042(2) . ?
O1 C1 1.395(4) . ?
O3 C3 1.422(3) . ?
O4 C4 1.434(4) . ?
O4 C1 1.439(4) . ?
O5 C5 1.422(3) . ?
O6 C6 1.433(3) . ?
N1 C8 1.476(4) . ?
N1 H711 0.9200 . ?
N1 H712 0.9200 . ?
N2 C7 1.486(4) . ?
N2 H721 0.9200 . ?
N2 H722 0.9200 . ?
N3 C9 1.484(3) . ?
N3 H731 0.9200 . ?
N3 H732 0.9200 . ?
N4 C10 1.481(3) . ?
N4 H741 0.9200 . ?
N4 H742 0.9200 . ?
C1 C2 1.519(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.533(4) . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C3 C4 1.550(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.525(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.519(4) . ?
C5 H5 1.0000 . ?
C6 H61 0.9900 . ?
C6 H62 0.9900 . ?
C7 C8 1.508(4) . ?
C7 H71 0.9900 . ?
C7 H72 0.9900 . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C9 C10 1.502(4) . ?
C9 H91 0.9900 . ?
C9 H92 0.9900 . ?
C10 H101 0.9900 . ?
C10 H102 0.9900 . ?
O91 H911 0.790(12) . ?
O91 H912 0.797(13) . ?
O92 H921 0.792(13) . ?
O92 H922 0.804(13) . ?
O93 H931 0.793(13) . ?
O93 H932 0.795(13) . ?
O94 H941 0.785(13) . ?
O94 H942 0.801(13) . ?
O95 H951 0.791(12) . ?
O95 H952 0.789(12) . ?
O96 H961 0.791(12) . ?
O96 H962 0.793(13) . ?
O97 H971 0.806(13) . ?
O97 H972 0.792(13) . ?
O98 H981 0.792(13) . ?
O98 H982 0.786(13) . ?

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
O6 Pd1 O5 85.99(7) . . ?
O6 Pd1 N4 93.84(7) . . ?
O5 Pd1 N4 179.72(10) . . ?
O6 Pd1 N3 177.58(7) . . ?
O5 Pd1 N3 96.43(8) . . ?
N4 Pd1 N3 83.75(8) . . ?
O1 Pd2 O3 98.28(7) . . ?
O1 Pd2 N1 86.92(9) . . ?
O3 Pd2 N1 174.79(9) . . ?
O1 Pd2 N2 170.93(9) . . ?
O3 Pd2 N2 90.68(9) . . ?
N1 Pd2 N2 84.12(9) . . ?
C1 O1 Pd2 118.08(17) . . ?
C3 O3 Pd2 115.84(17) . . ?
C4 O4 C1 110.0(2) . . ?
C5 O5 Pd1 107.88(15) . . ?
C6 O6 Pd1 107.27(14) . . ?
C8 N1 Pd2 107.32(18) . . ?
C8 N1 H711 110.3 . . ?
Pd2 N1 H711 110.3 . . ?
C8 N1 H712 110.3 . . ?
Pd2 N1 H712 110.3 . . ?
H711 N1 H712 108.5 . . ?
C7 N2 Pd2 108.86(18) . . ?
C7 N2 H721 109.9 . . ?
Pd2 N2 H721 109.9 . . ?
C7 N2 H722 109.9 . . ?
Pd2 N2 H722 109.9 . . ?
H721 N2 H722 108.3 . . ?
C9 N3 Pd1 107.40(17) . . ?
C9 N3 H731 110.2 . . ?
Pd1 N3 H731 110.2 . . ?
C9 N3 H732 110.2 . . ?
Pd1 N3 H732 110.2 . . ?
H731 N3 H732 108.5 . . ?
C10 N4 Pd1 109.22(16) . . ?
C10 N4 H741 109.8 . . ?
Pd1 N4 H741 109.8 . . ?
C10 N4 H742 109.8 . . ?
Pd1 N4 H742 109.8 . . ?
H741 N4 H742 108.3 . . ?
O1 C1 O4 111.2(2) . . ?
O1 C1 C2 113.7(2) . . ?
O4 C1 C2 103.4(2) . . ?
O1 C1 H1 109.5 . . ?
O4 C1 H1 109.5 . . ?
C2 C1 H1 109.5 . . ?
C1 C2 C3 102.5(2) . . ?
C1 C2 H21 111.3 . . ?
C3 C2 H21 111.3 . . ?
C1 C2 H22 111.3 . . ?
C3 C2 H22 111.3 . . ?
H21 C2 H22 109.2 . . ?
O3 C3 C2 112.1(2) . . ?
O3 C3 C4 111.2(2) . . ?
C2 C3 C4 102.2(2) . . ?
O3 C3 H3 110.4 . . ?
C2 C3 H3 110.4 . . ?
C4 C3 H3 110.4 . . ?
O4 C4 C5 109.1(2) . . ?
O4 C4 C3 106.6(2) . . ?
C5 C4 C3 115.6(2) . . ?
O4 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
C3 C4 H4 108.5 . . ?
O5 C5 C6 109.9(2) . . ?
O5 C5 C4 111.8(2) . . ?
C6 C5 C4 111.2(2) . . ?
O5 C5 H5 108.0 . . ?
C6 C5 H5 108.0 . . ?
C4 C5 H5 108.0 . . ?
O6 C6 C5 110.0(2) . . ?
O6 C6 H61 109.7 . . ?
C5 C6 H61 109.7 . . ?
O6 C6 H62 109.7 . . ?
C5 C6 H62 109.7 . . ?
H61 C6 H62 108.2 . . ?
N2 C7 C8 108.1(2) . . ?
N2 C7 H71 110.1 . . ?
C8 C7 H71 110.1 . . ?
N2 C7 H72 110.1 . . ?
C8 C7 H72 110.1 . . ?
H71 C7 H72 108.4 . . ?
N1 C8 C7 107.4(2) . . ?
N1 C8 H81 110.2 . . ?
C7 C8 H81 110.2 . . ?
N1 C8 H82 110.2 . . ?
C7 C8 H82 110.2 . . ?
H81 C8 H82 108.5 . . ?
N3 C9 C10 107.6(2) . . ?
N3 C9 H91 110.2 . . ?
C10 C9 H91 110.2 . . ?
N3 C9 H92 110.2 . . ?
C10 C9 H92 110.2 . . ?
H91 C9 H92 108.5 . . ?
N4 C10 C9 107.1(2) . . ?
N4 C10 H101 110.3 . . ?
C9 C10 H101 110.3 . . ?
N4 C10 H102 110.3 . . ?
C9 C10 H102 110.3 . . ?
H101 C10 H102 108.6 . . ?
H911 O91 H912 104.0(16) . . ?
H921 O92 H922 102.6(16) . . ?
H931 O93 H932 103.6(16) . . ?
H941 O94 H942 104.2(16) . . ?
H951 O95 H952 105.1(16) . . ?
H961 O96 H962 103.8(16) . . ?
H971 O97 H972 102.3(16) . . ?
H981 O98 H982 104.9(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C3 C4 O4 103.4(2) . . . . ?
O4 C4 C5 O5 55.7(3) . . . . ?
O5 C5 C6 O6 49.5(3) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ?

_geom_special_details            ?

# Attachment '6a.cif'

data_6a
_database_code_depnum_ccdc_archive 'CCDC 765817'
#TrackingRef '6a.cif'

#:----------------------------------------------------------------------------
#:---------------------------CRYSTAL DATA-------------------------------------
#:----------------------------------------------------------------------------

_audit_author_name               'Hinrichs, M.'
_audit_block_code                Pd_en_D-Gal2N_Cl_kn338_schwarz
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_creation_date             25-Jul-06

_chemical_name_systematic        ?
_chemical_compound_source        
;
0.85 mL O.3 M Pd-en (0.26 mmol) and 55 mg Galactosamin-hydrochlorid (0.26 mmol)
were stirred at 4 \%C. After addition of acetone crystals of (I) formed within
one month.
;

_chemical_name_common            '[Pd(en)(\a-D-Galp2N1H-1)]Cl'
_chemical_formula_moiety         
;
C8 H20 N3 O5 Pd, H2 O, Cl
;
_chemical_formula_sum            'C8 H22 Cl N3 O6 Pd'
_chemical_formula_weight         398.15
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19

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

_cell_length_a                   5.12530(20)
_cell_length_b                   10.96580(29)
_cell_length_c                   24.56040(80)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1380.369(79)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    16184
_cell_measurement_theta_min      3.134
_cell_measurement_theta_max      27.485
_cell_special_details            ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.91587(11)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   
;
Sheldrick, G.M. SADABS. Version 2. Multi-Scan Absorption Correction Program.
University of G\"ottingen, Germany, 2001.
\m \\times r = xxx, Tmin/Tmax = yyy
;
_exptl_special_details           ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.040000
-1 0 0 0.060000
0 1 0 0.010000
0 -1 0 0.015000
0 0 1 0.020000
0 0 -1 0.015000
loop_
_diffrn_radiation_wavelength_id
0.71073
#?#

_diffrn_ambient_temperature      200
_diffr_source_type               ?
_diffr_source_power              ?
_diffr_source_voltage            ?
_diffr_source_current            ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_collimation    0.20
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 9
_diffrn_special_details          ?
_diffrn_reflns_number            7354
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         27.57
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.986

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.100

_reflns_number_total             3160
_reflns_number_gt                2812
_reflns_threshold_expression     >2sigma(I)
_reflns_special_details          ?

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;

_computing_structure_refinement  
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_number_reflns         3160
_refine_ls_number_parameters     181
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_special_details          
;
C-bonded H: constr
N-bonded H: constr
O-bonded H: constr
O-bonded H H2O: O-H fixed to 0.83 \%A, H...H fixed to 1.31 \%A
;

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 0.04167(6) 0.61714(2) 0.123570(12) 0.01981(9) Uani 1 1 d . . .
O1 O 0.2511(6) 0.5017(2) 0.17025(11) 0.0218(7) Uani 1 1 d . . .
O3 O -0.0205(7) 0.2669(2) 0.04320(11) 0.0366(8) Uani 1 1 d . . .
H83 H -0.1611 0.2293 0.0484 0.055 Uiso 1 1 calc R . .
O4 O 0.4469(6) 0.1465(2) 0.08591(11) 0.0307(7) Uani 1 1 d . . .
H84 H 0.3849 0.1162 0.0573 0.046 Uiso 1 1 calc R . .
O5 O 0.5255(6) 0.3335(2) 0.16476(10) 0.0231(6) Uani 1 1 d . . .
O6 O 0.5597(7) 0.1681(2) 0.25579(11) 0.0300(7) Uani 1 1 d . . .
H86 H 0.6124 0.1073 0.2734 0.045 Uiso 1 1 calc R . .
N1 N -0.0743(8) 0.7277(3) 0.18562(13) 0.0257(8) Uani 1 1 d . . .
H711 H -0.1920 0.6870 0.2073 0.031 Uiso 1 1 calc R . .
H712 H 0.0675 0.7484 0.2067 0.031 Uiso 1 1 calc R . .
N2 N 0.1547(8) 0.5065(3) 0.06147(13) 0.0223(8) Uani 1 1 d . . .
H721 H 0.0113 0.4830 0.0415 0.027 Uiso 1 1 calc R . .
H722 H 0.2666 0.5479 0.0387 0.027 Uiso 1 1 calc R . .
N3 N -0.1736(8) 0.7336(3) 0.07798(14) 0.0260(8) Uani 1 1 d . . .
H731 H -0.0654 0.7865 0.0597 0.031 Uiso 1 1 calc R . .
H732 H -0.2689 0.6906 0.0527 0.031 Uiso 1 1 calc R . .
C1 C 0.4213(8) 0.4361(3) 0.13660(15) 0.0224(9) Uani 1 1 d . . .
H1 H 0.5699 0.4910 0.1269 0.027 Uiso 1 1 calc R . .
C2 C 0.2863(8) 0.3983(3) 0.08385(16) 0.0214(8) Uani 1 1 d . . .
H2 H 0.4208 0.3694 0.0573 0.026 Uiso 1 1 calc R . .
C3 C 0.0921(8) 0.2972(3) 0.09380(16) 0.0221(9) Uani 1 1 d . . .
H3 H -0.0464 0.3259 0.1194 0.027 Uiso 1 1 calc R . .
C4 C 0.2408(8) 0.1893(3) 0.11928(18) 0.0244(9) Uani 1 1 d . . .
H4 H 0.1160 0.1210 0.1263 0.029 Uiso 1 1 calc R . .
C5 C 0.3563(9) 0.2315(3) 0.17302(16) 0.0229(9) Uani 1 1 d . . .
H5 H 0.2109 0.2568 0.1977 0.027 Uiso 1 1 calc R . .
C6 C 0.5117(8) 0.1334(3) 0.20055(14) 0.0248(9) Uani 1 1 d . . .
H61 H 0.4142 0.0555 0.1996 0.030 Uiso 1 1 calc R . .
H62 H 0.6794 0.1215 0.1813 0.030 Uiso 1 1 calc R . .
C7 C -0.1969(10) 0.8397(4) 0.16330(18) 0.0350(12) Uani 1 1 d . . .
H71 H -0.0612 0.8998 0.1531 0.042 Uiso 1 1 calc R . .
H72 H -0.3128 0.8773 0.1908 0.042 Uiso 1 1 calc R . .
C8 C -0.3515(10) 0.8028(4) 0.11405(19) 0.0346(11) Uani 1 1 d . . .
H81 H -0.5015 0.7514 0.1249 0.042 Uiso 1 1 calc R . .
H82 H -0.4187 0.8759 0.0950 0.042 Uiso 1 1 calc R . .
O91 O 0.8698(7) 0.4292(3) 0.24310(12) 0.0368(8) Uani 1 1 d D . .
H911 H 0.981(7) 0.444(4) 0.2196(14) 0.055 Uiso 1 1 d D . .
H912 H 0.747(6) 0.397(4) 0.2274(16) 0.055 Uiso 1 1 d D . .
Cl Cl 0.1459(2) 0.94285(9) 0.01872(4) 0.0304(3) Uani 1 1 d . . .

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 0.02248(15) 0.01774(13) 0.01920(14) 0.00086(12) -0.00095(14) 0.00007(12)
O1 0.0261(18) 0.0209(14) 0.0186(15) -0.0012(11) -0.0031(13) 0.0027(13)
O3 0.042(2) 0.0327(16) 0.0348(16) -0.0083(12) -0.0160(16) 0.0033(15)
O4 0.0334(17) 0.0324(14) 0.0262(15) -0.0104(12) -0.0024(15) 0.0077(14)
O5 0.0225(16) 0.0211(11) 0.0256(14) 0.0005(10) -0.0056(13) -0.0008(12)
O6 0.0366(19) 0.0276(12) 0.0259(15) 0.0050(11) -0.0098(15) 0.0034(15)
N1 0.028(2) 0.0234(16) 0.0252(18) -0.0020(13) 0.0006(17) 0.0003(16)
N2 0.023(2) 0.0242(16) 0.0200(18) -0.0011(14) -0.0020(16) 0.0031(15)
N3 0.030(2) 0.0225(17) 0.025(2) 0.0015(14) -0.0057(18) -0.0009(16)
C1 0.022(2) 0.0225(17) 0.023(2) 0.0048(15) -0.0034(18) -0.0051(17)
C2 0.024(2) 0.0196(19) 0.021(2) 0.0005(16) -0.0005(17) 0.0021(17)
C3 0.022(3) 0.0236(18) 0.021(2) -0.0017(15) -0.0045(17) 0.0014(17)
C4 0.022(2) 0.0250(19) 0.026(2) -0.0048(18) 0.001(2) 0.0002(15)
C5 0.026(2) 0.0196(19) 0.024(2) 0.0010(15) 0.0066(19) 0.0004(17)
C6 0.033(3) 0.0184(18) 0.0227(19) 0.0006(14) 0.0021(18) 0.0003(18)
C7 0.046(3) 0.023(2) 0.036(3) -0.0057(19) -0.002(2) 0.008(2)
C8 0.029(3) 0.031(2) 0.044(3) 0.007(2) -0.002(2) 0.0084(19)
O91 0.035(2) 0.0470(19) 0.0287(18) -0.0012(14) -0.0020(15) -0.0027(16)
Cl 0.0336(7) 0.0309(5) 0.0265(6) 0.0004(4) 0.0009(5) -0.0045(5)

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 O1 2.017(3) . ?
Pd N3 2.025(3) . ?
Pd N2 2.033(3) . ?
Pd N1 2.036(3) . ?
O1 C1 1.400(5) . ?
O3 C3 1.410(5) . ?
O3 H83 0.8400 . ?
O4 C4 1.417(5) . ?
O4 H84 0.8400 . ?
O5 C1 1.424(4) . ?
O5 C5 1.430(5) . ?
O6 C6 1.430(4) . ?
O6 H86 0.8400 . ?
N1 C7 1.485(5) . ?
N1 H711 0.9200 . ?
N1 H712 0.9200 . ?
N2 C2 1.472(5) . ?
N2 H721 0.9200 . ?
N2 H722 0.9200 . ?
N3 C8 1.481(5) . ?
N3 H731 0.9200 . ?
N3 H732 0.9200 . ?
C1 C2 1.526(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.510(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.540(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.519(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.500(5) . ?
C5 H5 1.0000 . ?
C6 H61 0.9900 . ?
C6 H62 0.9900 . ?
C7 C8 1.501(6) . ?
C7 H71 0.9900 . ?
C7 H72 0.9900 . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
O91 H911 0.825(10) . ?
O91 H912 0.820(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd N3 178.85(15) . . ?
O1 Pd N2 84.27(13) . . ?
N3 Pd N2 96.69(13) . . ?
O1 Pd N1 95.95(12) . . ?
N3 Pd N1 83.09(14) . . ?
N2 Pd N1 179.59(17) . . ?
C1 O1 Pd 108.6(2) . . ?
C3 O3 H83 109.5 . . ?
C4 O4 H84 109.5 . . ?
C1 O5 C5 117.3(3) . . ?
C6 O6 H86 109.5 . . ?
C7 N1 Pd 109.9(2) . . ?
C7 N1 H711 109.7 . . ?
Pd N1 H711 109.7 . . ?
C7 N1 H712 109.7 . . ?
Pd N1 H712 109.7 . . ?
H711 N1 H712 108.2 . . ?
C2 N2 Pd 109.4(2) . . ?
C2 N2 H721 109.8 . . ?
Pd N2 H721 109.8 . . ?
C2 N2 H722 109.8 . . ?
Pd N2 H722 109.8 . . ?
H721 N2 H722 108.2 . . ?
C8 N3 Pd 109.1(3) . . ?
C8 N3 H731 109.9 . . ?
Pd N3 H731 109.9 . . ?
C8 N3 H732 109.9 . . ?
Pd N3 H732 109.9 . . ?
H731 N3 H732 108.3 . . ?
O1 C1 O5 110.7(3) . . ?
O1 C1 C2 111.0(3) . . ?
O5 C1 C2 111.6(3) . . ?
O1 C1 H1 107.8 . . ?
O5 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
N2 C2 C3 110.5(3) . . ?
N2 C2 C1 107.8(3) . . ?
C3 C2 C1 111.1(3) . . ?
N2 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
O3 C3 C2 107.5(3) . . ?
O3 C3 C4 112.3(3) . . ?
C2 C3 C4 107.7(3) . . ?
O3 C3 H3 109.8 . . ?
C2 C3 H3 109.8 . . ?
C4 C3 H3 109.8 . . ?
O4 C4 C5 108.2(3) . . ?
O4 C4 C3 112.8(3) . . ?
C5 C4 C3 108.2(3) . . ?
O4 C4 H4 109.2 . . ?
C5 C4 H4 109.2 . . ?
C3 C4 H4 109.2 . . ?
O5 C5 C6 107.6(3) . . ?
O5 C5 C4 110.6(3) . . ?
C6 C5 C4 112.3(3) . . ?
O5 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C4 C5 H5 108.7 . . ?
O6 C6 C5 109.1(3) . . ?
O6 C6 H61 109.9 . . ?
C5 C6 H61 109.9 . . ?
O6 C6 H62 109.9 . . ?
C5 C6 H62 109.9 . . ?
H61 C6 H62 108.3 . . ?
N1 C7 C8 107.3(3) . . ?
N1 C7 H71 110.2 . . ?
C8 C7 H71 110.2 . . ?
N1 C7 H72 110.2 . . ?
C8 C7 H72 110.2 . . ?
H71 C7 H72 108.5 . . ?
N3 C8 C7 107.2(4) . . ?
N3 C8 H81 110.3 . . ?
C7 C8 H81 110.3 . . ?
N3 C8 H82 110.3 . . ?
C7 C8 H82 110.3 . . ?
H81 C8 H82 108.5 . . ?
H911 O91 H912 107(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C3 C4 O4 59.7(4) . . . . ?
O4 C4 C5 O5 64.3(4) . . . . ?
O5 C5 C6 O6 72.1(4) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ?

_geom_special_details            ?

# Attachment '9.cif'

data_9
_database_code_depnum_ccdc_archive 'CCDC 765818'
#TrackingRef '9.cif'

#:----------------------------------------------------------------------------
#:---------------------------CRYSTAL DATA-------------------------------------
#:----------------------------------------------------------------------------

_audit_author_name               'P. Mayer'
_audit_block_code                Pd_en_GlcNAc1,2,3,4H-4_no035_schwarz
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_creation_date             
;
'Tue Mar 03 09:07:23 2009'
;

_chemical_name_systematic        ?
_chemical_compound_source        
;
28 mg (0.13 mmol) N-Acetyl-galactosamin werden in
1.0 mL (0.33 mmol) 0.3 M Pd-en aufgel\"ost und etwa 20 Stunden
im Eisbad geruehrt. Nach S\"attigung der L\"osung mit Aceton
entstehen nach ca. 2
Tagen schwach gelbe Kristalle.
;

_chemical_name_common            
;
[Pd2(en)2(/a-D-GlcpNAc1,2,3,4H-4)]*9.6H2O
;
_chemical_formula_moiety         'C12 H27 N5 O6 Pd2, 6(H2 O), 3.57(O)'
_chemical_formula_sum            'C12 H39 N5 O15.57 Pd2'
_chemical_formula_weight         715.42
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19

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

_cell_length_a                   16.4419(14)
_cell_length_b                   7.6517(7)
_cell_length_c                   21.4470(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2698.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7119
_cell_measurement_theta_min      3.7527
_cell_measurement_theta_max      26.2492
_cell_special_details            ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.7612(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1450
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

_diffrn_ambient_temperature      200(2)
_diffr_source_type               ?
_diffr_source_power              ?
_diffr_source_voltage            ?
_diffr_source_current            ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9809
_diffrn_special_details          ?
_diffrn_reflns_number            11351
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         26.28
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.28
_diffrn_measured_fraction_theta_full 0.995

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.088

_reflns_number_total             5215
_reflns_number_gt                4748
_reflns_threshold_expression     >2sigma(I)
_reflns_special_details          ?

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_structure_solution    
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;

_computing_structure_refinement  
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'

_computing_molecular_graphics    ?

_computing_publication_material  ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_number_reflns         5215
_refine_ls_number_parameters     348
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_special_details          
;
1 common U for all H atoms
riding with U(H)=1.2*U(C) for CH2, aromatic CH and normal CH
and U(H)=1.5*U(C) for OH and CH3
C-bonded H: constr
O-bonded H: constr
water O-bonded H: O-H fixed to 0.83 \%A, H...H fixed to 1.31 \%A
;

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 0.49776(2) 0.25978(4) 0.380183(14) 0.01710(8) Uani 1 1 d . . .
Pd2 Pd 0.19722(2) 0.30553(4) 0.511401(17) 0.02178(9) Uani 1 1 d . . .
O1 O 0.19887(19) 0.0485(4) 0.49371(14) 0.0218(7) Uani 1 1 d . . .
O3 O 0.44504(16) 0.2614(4) 0.46453(12) 0.0183(6) Uani 1 1 d . . .
O4 O 0.42267(19) 0.0574(4) 0.36125(13) 0.0184(7) Uani 1 1 d . . .
O5 O 0.29461(19) -0.1712(4) 0.47542(12) 0.0206(7) Uani 1 1 d . . .
O6 O 0.2679(2) -0.3989(5) 0.37369(18) 0.0357(9) Uani 1 1 d . . .
H86 H 0.2397 -0.3662 0.3432 0.054 Uiso 1 1 calc R . .
N1 N 0.0898(2) 0.3536(5) 0.46449(19) 0.0269(10) Uani 1 1 d . . .
H711 H 0.0910 0.3006 0.4260 0.032 Uiso 1 1 calc R . .
H712 H 0.0467 0.3089 0.4866 0.032 Uiso 1 1 calc R . .
N2 N 0.3027(2) 0.2546(5) 0.55429(15) 0.0207(8) Uani 1 1 d . . .
N3 N 0.1941(3) 0.5634(5) 0.52733(19) 0.0301(10) Uani 1 1 d . . .
H731 H 0.2096 0.5859 0.5677 0.036 Uiso 1 1 calc R . .
H732 H 0.2298 0.6194 0.5010 0.036 Uiso 1 1 calc R . .
N4 N 0.5729(2) 0.4684(5) 0.39663(17) 0.0198(9) Uani 1 1 d . . .
H741 H 0.5446 0.5712 0.3919 0.024 Uiso 1 1 calc R . .
H742 H 0.5926 0.4636 0.4367 0.024 Uiso 1 1 calc R . .
N5 N 0.5567(2) 0.2538(5) 0.29589(15) 0.0200(8) Uani 1 1 d . . .
H751 H 0.5898 0.1570 0.2939 0.024 Uiso 1 1 calc R . .
H752 H 0.5193 0.2465 0.2641 0.024 Uiso 1 1 calc R . .
C1 C 0.2712(3) -0.0290(6) 0.5151(2) 0.0182(9) Uani 1 1 d . . .
H1 H 0.2596 -0.0791 0.5572 0.022 Uiso 1 1 calc R . .
C2 C 0.3396(3) 0.1058(6) 0.52311(19) 0.0160(9) Uani 1 1 d . . .
H2 H 0.3841 0.0560 0.5495 0.019 Uiso 1 1 calc R . .
C3 C 0.3726(3) 0.1562(6) 0.4594(2) 0.0177(10) Uani 1 1 d . . .
H3 H 0.3301 0.2258 0.4371 0.021 Uiso 1 1 calc R . .
C4 C 0.3931(3) -0.0023(6) 0.4203(2) 0.0186(10) Uani 1 1 d . . .
H4 H 0.4373 -0.0692 0.4415 0.022 Uiso 1 1 calc R . .
C5 C 0.3194(3) -0.1207(6) 0.4135(2) 0.0195(10) Uani 1 1 d . . .
H5 H 0.2743 -0.0565 0.3922 0.023 Uiso 1 1 calc R . .
C6 C 0.3374(3) -0.2901(6) 0.3791(2) 0.0244(10) Uani 1 1 d . . .
H61 H 0.3581 -0.2624 0.3369 0.029 Uiso 1 1 calc R . .
H62 H 0.3806 -0.3544 0.4016 0.029 Uiso 1 1 calc R . .
O7 O 0.2985(2) 0.4613(6) 0.6298(2) 0.0607(14) Uani 1 1 d . . .
C7 C 0.3331(3) 0.3303(8) 0.6044(2) 0.0352(14) Uani 1 1 d . . .
C8 C 0.4106(3) 0.2661(9) 0.6346(2) 0.0434(15) Uani 1 1 d . . .
H81 H 0.4219 0.3355 0.6720 0.065 Uiso 1 1 calc R . .
H82 H 0.4558 0.2783 0.6051 0.065 Uiso 1 1 calc R . .
H83 H 0.4045 0.1429 0.6461 0.065 Uiso 1 1 calc R . .
C9 C 0.0803(3) 0.5444(7) 0.4571(3) 0.0357(13) Uani 1 1 d . . .
H91 H 0.0224 0.5741 0.4500 0.043 Uiso 1 1 calc R . .
H92 H 0.1124 0.5860 0.4209 0.043 Uiso 1 1 calc R . .
C10 C 0.1107(3) 0.6298(7) 0.5168(3) 0.0342(13) Uani 1 1 d . . .
H101 H 0.1112 0.7585 0.5123 0.041 Uiso 1 1 calc R . .
H102 H 0.0750 0.5986 0.5522 0.041 Uiso 1 1 calc R . .
C11 C 0.6414(3) 0.4612(7) 0.3513(2) 0.0252(11) Uani 1 1 d . . .
H111 H 0.6814 0.3718 0.3643 0.030 Uiso 1 1 calc R . .
H112 H 0.6692 0.5758 0.3494 0.030 Uiso 1 1 calc R . .
C12 C 0.6065(3) 0.4154(7) 0.2885(2) 0.0247(11) Uani 1 1 d . . .
H121 H 0.5721 0.5123 0.2729 0.030 Uiso 1 1 calc R . .
H122 H 0.6509 0.3951 0.2581 0.030 Uiso 1 1 calc R . .
O91 O 0.47670(19) 0.2955(5) 0.17239(15) 0.0269(7) Uani 1 1 d D . .
H911 H 0.440(2) 0.356(5) 0.188(2) 0.040 Uiso 1 1 d D . .
H912 H 0.514(2) 0.366(5) 0.164(3) 0.040 Uiso 1 1 d D . .
O92 O 0.3001(2) 0.2782(5) 0.30982(16) 0.0381(8) Uani 1 1 d D . .
H921 H 0.314(3) 0.370(4) 0.328(3) 0.057 Uiso 1 1 d D . .
H922 H 0.339(2) 0.211(5) 0.316(3) 0.057 Uiso 1 1 d D . .
O93 O 0.0415(3) 0.4157(5) 0.0127(2) 0.0430(10) Uani 1 1 d D . .
H931 H 0.050(4) 0.512(4) -0.004(2) 0.065 Uiso 1 1 d D . .
H932 H 0.010(3) 0.436(7) 0.042(2) 0.065 Uiso 1 1 d D . .
O94 O 0.0869(3) 0.9786(7) 0.4069(2) 0.0535(12) Uani 1 1 d D . .
H941 H 0.127(3) 0.981(10) 0.430(2) 0.080 Uiso 1 1 d D . .
H942 H 0.101(4) 1.029(10) 0.3744(18) 0.080 Uiso 1 1 d D . .
O95 O 0.3303(2) 0.4562(6) 0.2001(2) 0.0404(10) Uani 1 1 d D . .
H951 H 0.313(3) 0.390(7) 0.228(2) 0.061 Uiso 1 1 d D . .
H952 H 0.2880(19) 0.494(8) 0.184(3) 0.061 Uiso 1 1 d D . .
O96 O 0.1183(4) 0.2290(9) 0.1365(5) 0.114(2) Uani 1 1 d D . .
H961 H 0.135(7) 0.324(8) 0.123(6) 0.172 Uiso 1 1 d D . .
H962 H 0.090(6) 0.258(15) 0.167(4) 0.172 Uiso 1 1 d D . .
O97 O 0.8607(5) 0.2806(12) 0.1915(4) 0.066(4) Uiso 0.611(16) 1 d P . .
O98 O 0.2008(6) 0.0568(13) 0.2415(4) 0.100(4) Uiso 0.717(18) 1 d P . .
O99 O 1.0130(8) 0.1503(16) 0.2208(5) 0.090(6) Uiso 0.490(17) 1 d P . .
O910 O 0.8904(8) 0.8137(18) 0.1828(6) 0.161(7) Uiso 0.71(2) 1 d P . .
O911 O 0.9575(8) 0.3412(18) 0.2029(6) 0.091(6) Uiso 0.469(17) 1 d P . .
O912 O 0.8276(9) 0.148(2) 0.2265(7) 0.140(9) Uiso 0.57(2) 1 d P . .

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 0.01825(15) 0.01676(16) 0.01628(14) -0.00005(13) 0.00138(13) -0.00128(16)
Pd2 0.01936(17) 0.01639(17) 0.02960(18) -0.00019(16) 0.00692(16) -0.00062(15)
O1 0.0151(15) 0.0190(15) 0.0314(18) -0.0069(14) 0.0009(16) -0.0041(14)
O3 0.0186(15) 0.0184(16) 0.0178(14) -0.0044(14) 0.0020(11) -0.0054(14)
O4 0.0224(17) 0.0190(16) 0.0138(15) -0.0018(13) 0.0026(13) -0.0053(14)
O5 0.0285(17) 0.0162(15) 0.0171(16) 0.0005(13) 0.0080(13) 0.0002(15)
O6 0.036(2) 0.030(2) 0.041(2) -0.0078(18) 0.0014(17) -0.0106(17)
N1 0.022(2) 0.026(2) 0.033(2) 0.0021(19) 0.0084(18) 0.0025(19)
N2 0.0206(18) 0.0187(18) 0.0229(17) -0.0023(16) 0.0049(16) -0.005(2)
N3 0.029(2) 0.022(2) 0.039(3) 0.0026(19) 0.011(2) -0.006(2)
N4 0.025(2) 0.019(2) 0.016(2) -0.0005(16) -0.0004(16) -0.0005(18)
N5 0.0210(19) 0.0197(19) 0.0191(18) 0.0008(17) -0.0008(14) -0.0019(18)
C1 0.020(2) 0.018(2) 0.016(2) 0.000(2) 0.0050(19) -0.0029(18)
C2 0.019(2) 0.018(2) 0.011(2) -0.0001(18) 0.0005(17) -0.0005(19)
C3 0.017(2) 0.018(2) 0.019(2) -0.0014(19) -0.0025(18) 0.0001(19)
C4 0.018(2) 0.020(2) 0.018(2) 0.003(2) -0.0004(19) 0.001(2)
C5 0.023(3) 0.022(2) 0.013(2) 0.0007(19) 0.0019(18) -0.003(2)
C6 0.027(2) 0.021(2) 0.025(2) 0.000(2) 0.0049(19) -0.004(2)
O7 0.032(2) 0.079(3) 0.071(3) -0.062(3) 0.015(2) -0.009(3)
C7 0.027(3) 0.050(4) 0.028(3) -0.014(3) 0.015(2) -0.010(3)
C8 0.040(3) 0.064(4) 0.026(3) -0.012(3) -0.002(2) -0.003(3)
C9 0.032(3) 0.026(3) 0.049(3) 0.006(3) 0.013(3) 0.006(3)
C10 0.033(3) 0.025(2) 0.044(3) 0.010(3) 0.016(3) 0.008(2)
C11 0.024(3) 0.026(3) 0.026(3) 0.004(2) 0.005(2) -0.007(2)
C12 0.030(3) 0.027(3) 0.017(2) -0.001(2) 0.002(2) -0.005(2)
O91 0.0249(18) 0.0264(18) 0.0294(18) 0.0045(17) 0.0028(14) -0.0016(15)
O92 0.046(2) 0.035(2) 0.0335(19) 0.0062(18) -0.0076(18) 0.001(2)
O93 0.046(3) 0.032(2) 0.051(3) 0.010(2) -0.003(2) -0.0080(19)
O94 0.058(3) 0.067(3) 0.036(2) -0.007(2) -0.015(2) 0.008(3)
O95 0.027(2) 0.046(3) 0.048(3) 0.017(2) -0.0028(17) -0.0019(19)
O96 0.077(5) 0.079(4) 0.187(8) -0.052(5) -0.008(4) -0.009(4)

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 O3 2.006(3) . ?
Pd1 O4 2.021(3) . ?
Pd1 N4 2.049(4) . ?
Pd1 N5 2.052(3) . ?
Pd2 N2 2.002(4) . ?
Pd2 O1 2.003(3) . ?
Pd2 N3 2.003(4) . ?
Pd2 N1 2.065(4) . ?
O1 C1 1.405(5) . ?
O3 C3 1.442(5) . ?
O4 C4 1.431(5) . ?
O5 C1 1.434(5) . ?
O5 C5 1.443(5) . ?
O6 C6 1.419(5) . ?
O6 H86 0.8400 . ?
N1 C9 1.477(6) . ?
N1 H711 0.9200 . ?
N1 H712 0.9200 . ?
N2 C7 1.319(6) . ?
N2 C2 1.453(5) . ?
N3 C10 1.480(7) . ?
N3 H731 0.9200 . ?
N3 H732 0.9200 . ?
N4 C11 1.489(6) . ?
N4 H741 0.9200 . ?
N4 H742 0.9200 . ?
N5 C12 1.492(6) . ?
N5 H751 0.9200 . ?
N5 H752 0.9200 . ?
C1 C2 1.535(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.519(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.514(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.519(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.520(6) . ?
C5 H5 1.0000 . ?
C6 H61 0.9900 . ?
C6 H62 0.9900 . ?
O7 C7 1.274(7) . ?
C7 C8 1.512(7) . ?
C8 H81 0.9800 . ?
C8 H82 0.9800 . ?
C8 H83 0.9800 . ?
C9 C10 1.522(8) . ?
C9 H91 0.9900 . ?
C9 H92 0.9900 . ?
C10 H101 0.9900 . ?
C10 H102 0.9900 . ?
C11 C12 1.506(6) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 H121 0.9900 . ?
C12 H122 0.9900 . ?
O91 H911 0.825(10) . ?
O91 H912 0.828(10) . ?
O92 H921 0.827(10) . ?
O92 H922 0.832(10) . ?
O93 H931 0.829(10) . ?
O93 H932 0.829(10) . ?
O94 H941 0.829(10) . ?
O94 H942 0.826(10) . ?
O95 H951 0.831(10) . ?
O95 H952 0.832(10) . ?
O96 H961 0.832(10) . ?
O96 H962 0.834(10) . ?
O97 O912 1.373(17) . ?
O97 O911 1.676(15) . ?
O99 O911 1.764(19) . ?

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
O3 Pd1 O4 85.53(12) . . ?
O3 Pd1 N4 95.76(13) . . ?
O4 Pd1 N4 178.13(14) . . ?
O3 Pd1 N5 177.24(13) . . ?
O4 Pd1 N5 95.41(13) . . ?
N4 Pd1 N5 83.36(14) . . ?
N2 Pd2 O1 83.36(14) . . ?
N2 Pd2 N3 97.79(17) . . ?
O1 Pd2 N3 178.70(17) . . ?
N2 Pd2 N1 178.03(15) . . ?
O1 Pd2 N1 95.40(15) . . ?
N3 Pd2 N1 83.43(17) . . ?
C1 O1 Pd2 111.3(2) . . ?
C3 O3 Pd1 106.6(2) . . ?
C4 O4 Pd1 106.0(2) . . ?
C1 O5 C5 114.8(3) . . ?
C6 O6 H86 109.5 . . ?
C9 N1 Pd2 108.6(3) . . ?
C9 N1 H711 110.0 . . ?
Pd2 N1 H711 110.0 . . ?
C9 N1 H712 110.0 . . ?
Pd2 N1 H712 110.0 . . ?
H711 N1 H712 108.3 . . ?
C7 N2 C2 124.1(4) . . ?
C7 N2 Pd2 128.1(3) . . ?
C2 N2 Pd2 107.6(3) . . ?
C10 N3 Pd2 109.6(3) . . ?
C10 N3 H731 109.7 . . ?
Pd2 N3 H731 109.7 . . ?
C10 N3 H732 109.7 . . ?
Pd2 N3 H732 109.7 . . ?
H731 N3 H732 108.2 . . ?
C11 N4 Pd1 108.4(3) . . ?
C11 N4 H741 110.0 . . ?
Pd1 N4 H741 110.0 . . ?
C11 N4 H742 110.0 . . ?
Pd1 N4 H742 110.0 . . ?
H741 N4 H742 108.4 . . ?
C12 N5 Pd1 109.5(3) . . ?
C12 N5 H751 109.8 . . ?
Pd1 N5 H751 109.8 . . ?
C12 N5 H752 109.8 . . ?
Pd1 N5 H752 109.8 . . ?
H751 N5 H752 108.2 . . ?
O1 C1 O5 110.7(4) . . ?
O1 C1 C2 111.9(4) . . ?
O5 C1 C2 112.3(3) . . ?
O1 C1 H1 107.2 . . ?
O5 C1 H1 107.2 . . ?
C2 C1 H1 107.2 . . ?
N2 C2 C3 111.3(4) . . ?
N2 C2 C1 105.8(3) . . ?
C3 C2 C1 109.3(4) . . ?
N2 C2 H2 110.1 . . ?
C3 C2 H2 110.1 . . ?
C1 C2 H2 110.1 . . ?
O3 C3 C4 107.8(3) . . ?
O3 C3 C2 111.6(3) . . ?
C4 C3 C2 112.0(4) . . ?
O3 C3 H3 108.4 . . ?
C4 C3 H3 108.4 . . ?
C2 C3 H3 108.4 . . ?
O4 C4 C3 108.1(3) . . ?
O4 C4 C5 112.2(4) . . ?
C3 C4 C5 110.7(4) . . ?
O4 C4 H4 108.6 . . ?
C3 C4 H4 108.6 . . ?
C5 C4 H4 108.6 . . ?
O5 C5 C4 107.2(3) . . ?
O5 C5 C6 105.8(4) . . ?
C4 C5 C6 113.5(4) . . ?
O5 C5 H5 110.0 . . ?
C4 C5 H5 110.0 . . ?
C6 C5 H5 110.0 . . ?
O6 C6 C5 112.5(4) . . ?
O6 C6 H61 109.1 . . ?
C5 C6 H61 109.1 . . ?
O6 C6 H62 109.1 . . ?
C5 C6 H62 109.1 . . ?
H61 C6 H62 107.8 . . ?
O7 C7 N2 121.7(5) . . ?
O7 C7 C8 116.7(5) . . ?
N2 C7 C8 121.7(5) . . ?
C7 C8 H81 109.5 . . ?
C7 C8 H82 109.5 . . ?
H81 C8 H82 109.5 . . ?
C7 C8 H83 109.5 . . ?
H81 C8 H83 109.5 . . ?
H82 C8 H83 109.5 . . ?
N1 C9 C10 107.4(4) . . ?
N1 C9 H91 110.2 . . ?
C10 C9 H91 110.2 . . ?
N1 C9 H92 110.2 . . ?
C10 C9 H92 110.2 . . ?
H91 C9 H92 108.5 . . ?
N3 C10 C9 106.6(4) . . ?
N3 C10 H101 110.4 . . ?
C9 C10 H101 110.4 . . ?
N3 C10 H102 110.4 . . ?
C9 C10 H102 110.4 . . ?
H101 C10 H102 108.6 . . ?
N4 C11 C12 107.7(4) . . ?
N4 C11 H111 110.2 . . ?
C12 C11 H111 110.2 . . ?
N4 C11 H112 110.2 . . ?
C12 C11 H112 110.2 . . ?
H111 C11 H112 108.5 . . ?
N5 C12 C11 107.9(4) . . ?
N5 C12 H121 110.1 . . ?
C11 C12 H121 110.1 . . ?
N5 C12 H122 110.1 . . ?
C11 C12 H122 110.1 . . ?
H121 C12 H122 108.4 . . ?
H911 O91 H912 104(2) . . ?
H921 O92 H922 104(2) . . ?
H931 O93 H932 104(2) . . ?
H941 O94 H942 106(3) . . ?
H951 O95 H952 103(2) . . ?
H961 O96 H962 103(3) . . ?
O912 O97 O911 120.1(10) . . ?
O97 O911 O99 107.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C3 C4 O4 -57.4(4) . . . . ?
O4 C4 C5 O5 -179.5(3) . . . . ?
O5 C5 C6 O6 62.3(5) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ?

_geom_special_details            ?