data_1101085
_journal_name_full   'Dalton Transactions'
_publ_section_title
;
Coexistence in solution and solid state of head-head and head-tail
isomers in dimeric Pd(II) and Pt(II) complexes of the type
[M~2~(a-a)~2~(\m-L-N^3^,N^4^)~2~]^2+^ with a bridging triazolopyrimidine
ligand and chelating bidentate diamines.
;
_journal_page_first  4740
_journal_page_last  4745
_journal_year  2002
loop_
_publ_author_name
  'Mohammad Abul Haj'
  'Miguel Quir\'os'
  'Juan M. Salas'
_chemical_formula_sum 'C26 H29 Cl3 N16 O19 Pd2'
_chemical_formula_weight  1188.80
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P m m n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-x, y+1/2, -z'
 'x+1/2, -y, -z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'x, -y-1/2, z'
 '-x-1/2, y, z'
_cell_length_a  11.1799(14)
_cell_length_b  18.9400(18)
_cell_length_c  9.6374(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2040.7(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.935
_diffrn_ambient_temperature  293(2)
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 0.39204(8) 0.2500 0.53000(8) 0.0569(3) Uani 1 2 d S . .
N1 N 0.3916(10) 0.4104(9) 0.8390(17) 0.075(4) Uiso 0.50 1 d PD A -1
C2 C 0.4428(11) 0.3648(11) 0.752(2) 0.069(7) Uiso 0.50 1 d PD A -1
H2 H 0.5283 0.3619 0.7445 0.082 Uiso 0.50 1 d PR A -1
N3 N 0.3718(10) 0.3220(7) 0.6749(14) 0.051(3) Uiso 0.50 1 d PD A -1
C3A C 0.2635(9) 0.3451(5) 0.7167(9) 0.046(2) Uiso 0.50 1 d PD A -1
N4 N 0.1558(10) 0.3287(7) 0.6722(14) 0.048(3) Uiso 0.50 1 d PD . -1
C5 C 0.0559(15) 0.3528(14) 0.738(3) 0.082(8) Uiso 0.50 1 d PD A -1
H5 H -0.0215 0.3345 0.7138 0.098 Uiso 0.50 1 d PR A -1
C6 C 0.0682(14) 0.4025(10) 0.840(2) 0.073(5) Uiso 0.50 1 d PD A -1
H6 H -0.0031 0.4187 0.8855 0.088 Uiso 0.50 1 d PR A -1
C7 C 0.1767(10) 0.4309(8) 0.8837(16) 0.080(5) Uiso 0.50 1 d PD A -1
O7 O 0.2073(10) 0.4767(6) 0.9664(12) 0.096(4) Uiso 0.50 1 d PD A -1
N8 N 0.2726(9) 0.3958(5) 0.8183(9) 0.058(3) Uiso 0.50 1 d PD A -1
N1P N 0.4419(6) 0.3179(4) 0.3814(6) 0.0691(17) Uani 1 1 d . A .
C2P C 0.4282(10) 0.3887(6) 0.3823(9) 0.090(3) Uani 1 1 d . . .
H2P H 0.3881 0.4104 0.4553 0.107 Uiso 1 1 d R A .
C3P C 0.4739(12) 0.4284(6) 0.2738(11) 0.118(4) Uani 1 1 d . A .
H3P H 0.4626 0.4770 0.2700 0.142 Uiso 1 1 d R . .
C4P C 0.5375(14) 0.3919(9) 0.1737(12) 0.144(6) Uani 1 1 d . . .
H4P H 0.5733 0.4180 0.1034 0.173 Uiso 1 1 d R A .
N5P N 0.5492(9) 0.3229(6) 0.1714(8) 0.109(3) Uani 1 1 d . A .
C6P C 0.4992(8) 0.2887(5) 0.2758(7) 0.081(3) Uani 1 1 d . . .
Cl1 Cl 0.2500 0.2500 0.0583(4) 0.0679(10) Uani 1 4 d S . .
O1Q O 0.3519(10) 0.2500 -0.0262(9) 0.096(3) Uani 1 2 d S . .
O2Q O 0.2500 0.1891(6) 0.1438(11) 0.126(4) Uani 1 2 d S . .
Cl2 Cl 0.2500 0.56295(19) 0.5095(4) 0.0891(10) Uani 1 2 d S . .
O3Q O 0.3488(9) 0.5628(5) 0.4235(9) 0.147(3) Uani 1 1 d . . .
O4Q O 0.2500 0.5034(6) 0.5949(11) 0.123(4) Uani 1 2 d S . .
O5Q O 0.2500 0.6234(7) 0.5939(15) 0.170(6) Uani 1 2 d S . .
O1W O 0.2500 0.5837(5) 0.1318(10) 0.118(4) Uani 1 2 d S . .
O2W O 0.1676(12) 0.7096(6) 0.0628(10) 0.086(3) Uani 0.50 1 d P . -1
O3W O 0.684(3) 0.2500 0.578(3) 0.170(11) Uiso 0.50 2 d SP . .
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 0.0615(5) 0.0675(5) 0.0418(4) 0.000 -0.0001(4) 0.000
N1P 0.078(4) 0.086(5) 0.044(3) 0.005(3) -0.001(3) -0.014(4)
C2P 0.112(8) 0.098(7) 0.059(5) 0.003(5) 0.005(5) -0.027(6)
C3P 0.176(12) 0.113(8) 0.066(6) 0.015(6) 0.008(7) -0.058(9)
C4P 0.170(13) 0.188(14) 0.073(7) 0.013(9) 0.019(8) -0.107(12)
N5P 0.117(7) 0.156(9) 0.054(4) -0.005(6) 0.021(4) -0.051(7)
C6P 0.074(5) 0.127(7) 0.042(4) -0.001(4) 0.004(4) -0.022(5)
Cl1 0.082(3) 0.076(2) 0.0450(19) 0.000 0.000 0.000
O1Q 0.123(8) 0.092(6) 0.074(5) 0.000 0.034(6) 0.000
O2Q 0.104(8) 0.163(10) 0.111(8) 0.082(8) 0.000 0.000
Cl2 0.120(3) 0.082(2) 0.0647(18) 0.0053(16) 0.000 0.000
O3Q 0.153(7) 0.167(8) 0.122(6) 0.015(6) 0.040(6) -0.015(7)
O4Q 0.162(10) 0.112(8) 0.096(7) 0.042(7) 0.000 0.000
O5Q 0.262(18) 0.110(9) 0.138(11) -0.038(9) 0.000 0.000
O1W 0.188(12) 0.088(7) 0.077(6) 0.010(5) 0.000 0.000
O2W 0.101(8) 0.103(8) 0.054(6) 0.004(6) -0.015(6) -0.007(7)
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 N3 1.964(10) . ?
Pd N3 1.964(10) 7_565 ?
Pd N1P 2.004(6) 7_565 ?
Pd N1P 2.004(6) . ?
Pd N4 2.095(11) 8_655 ?
Pd N4 2.095(11) 2 ?
Pd Pd 3.1760(17) 2 ?
N1 C2 1.333(5) . ?
N1 N8 1.373(5) . ?
C2 N3 1.357(5) . ?
N3 C3A 1.349(5) . ?
C3A N4 1.315(5) . ?
C3A N8 1.375(5) . ?
N4 C5 1.362(5) . ?
N4 Pd 2.095(11) 2 ?
C5 C6 1.368(5) . ?
C6 C7 1.393(5) . ?
C7 O7 1.227(5) . ?
C7 N8 1.410(5) . ?
N1P C6P 1.323(10) . ?
N1P C2P 1.350(11) . ?
C2P C3P 1.385(12) . ?
C3P C4P 1.384(18) . ?
C4P N5P 1.314(16) . ?
N5P C6P 1.321(10) . ?
C6P C6P 1.466(19) 7_565 ?
Cl1 O1Q 1.400(9) 2 ?
Cl1 O1Q 1.400(9) . ?
Cl1 O2Q 1.417(10) 2 ?
Cl1 O2Q 1.417(10) . ?
Cl2 O3Q 1.381(9) . ?
Cl2 O3Q 1.381(9) 8_655 ?
Cl2 O4Q 1.397(10) . ?
Cl2 O5Q 1.404(12) . ?
O1W O7 2.622(15) 1_554 ?
O1W O2W 2.641(15) . ?
O2W O2W 2.39(3) 2_565 ?
O2W N5P 2.688(13) 4_465 ?
O3W O3W 1.47(6) 2_655 ?
O3W O5Q 3.01(2) 5_666 ?