#_______________________________________________________________________
#
# Requested by:        Takeru Furuya, David C. Powers and Tobias Ritter
#                      Harvard University
#                      Department of Chemistry and Chemical Biology
#                      12 Oxford Street
#                      Cambridge, MA   02138
#                      Tel: (617) 496-0750
#                      Fax: (617) 496-4591
#                      Email: ritter@chemistry.harvard.edu
#
# Crystallography by:  Douglas M. Ho and Takeru Furuya
#                      Harvard University
#                      Department of Chemistry and Chemical Biology
#                      12 Oxford Street, B05-B06
#                      Cambridge, MA   02138
#                      Tel: (617) 495-0787
#                      Fax: (617) 496-8783
#                      Email: ho@chemistry.harvard.edu
#
# Comments:            tr045 = [Pd(C2H3O2)(C13H8N)]2   
#                            = (Acetato){10-benzo[h]quinolinato}
#                              palladium(II) dimer at 193(2) K
#
#                      This compound crystallizes as yellow needles
#                      (from dichloromethane / pentane) in the
#                      orthorhombic space group Pmmn (No. 59) with 4 
#			     formula units per unit cell.
#                      
# Version date:        June 9, 2008   Initial CIF created by TF
#                      June 11, 2008  Updates and modifications by DMH
#_______________________________________________________________________
  
data_tr045 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
(Acetato)(10-benzo[h]quinolinato)palladium(II) dimer    
; 
_chemical_name_common             'DCP1'
_chemical_formula_iupac           '[Pd (C2 H3 O2) (C13 H8 N)]2'     
_chemical_formula_moiety          'C30 H22 N2 O4 Pd2'
_chemical_formula_structural      '(Pd (C2 H3 O2) (C13 H8 N))2' 
_chemical_formula_analytical      ?
_chemical_formula_sum             'C30 H22 N2 O4 Pd2'
_chemical_formula_weight          687.31
_chemical_melting_point           ? 
_chemical_compound_source         'chemical synthesis'
  
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_Hall   '-P 2ab 2a'
_symmetry_space_group_name_H-M    'P m m n'
_symmetry_Int_Tables_number       59
 
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                    16.039(2) 
_cell_length_b                    16.038(2) 
_cell_length_c                    9.9156(13) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2550.6(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     15120
_cell_measurement_theta_min       2.41
_cell_measurement_theta_max       26.66
 
_exptl_crystal_description        'Needle'
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.250 
_exptl_crystal_size_mid           0.100 
_exptl_crystal_size_min           0.075 
_exptl_crystal_density_diffrn     1.790 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_F_000              1360 
_exptl_absorpt_coefficient_mu     1.450 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.7132 
_exptl_absorpt_correction_T_max   0.8990 
_exptl_absorpt_process_details    'SADABS (Bruker AXS, 2004)' 
 
_exptl_special_details 
; 
The compound was crystallized from a dichloromethane / pentane 
solution as yellow needles.  A crystal 0.250 mm x 0.100 mm x 0.075 mm 
in size was selected, mounted on a nylon loop with Paratone-N oil, 
and transferred to a Bruker SMART APEX diffractometer equipped with 
an Oxford Cryosystems 600 Series Cryostream Cooler and Mo K\a radiation 
(\l = 0.71073 \%A).  A total of 3840 frames were collected at 193(2) K 
to \q~max~ = 27.5\% with an oscillation range of 0.3\%/frame, and an 
exposure time of 10 s/frame using SMART software. (Bruker AXS, 2001a) 
Unit cell refinement on all observed reflections, and data reduction 
with corrections for Lp and decay were performed using SAINT. (Bruker 
AXS, 2006)  Scaling and a multi-scan absorption correction were done 
using SADABS. (Bruker AXS, 2004)  The minimum and maximum transmission 
factors were 0.7132 and 0.8990, respectively.  A total of 51012 
reflections were collected, 3144 were unique (R~int~ = 0.0453), and 
3033 had <i>I</i> > 2\s(<i>I</i>).  Systematic absences were consistent 
with the compound having crystallized in the orthorhombic space group 
Pmn2~1~ or Pmmn.  The observed mean |<i>E</i>^2^-1| value was 0.786 
(versus the expectation values of 0.968 and 0.736 for centric and 
noncentric data, respectively).  The <i>E</i>^2^ statistics and figures 
of merit were ascertained to be unreliable due to the presence of two 
palladium atoms in the asymmetric unit and the presence of twinning.   
The centrosymmetric space group Pmmn (No. 59) was selected, and 
confirmed to be the correct choice by successful refinement of the 
structure.

________________________________________________________________________

Bruker AXS (2004).  <i>SADABS</i>.  Bruker Analytical X-ray Systems Inc.,
Madison, Wisconsin, USA.

Bruker AXS (2006a).  <i>APEX2</i> <i>v2.1-0</i>.  Bruker Analytical
X-ray Systems Inc., Madison, Wisconsin, USA.

Bruker AXS (2006b).  <i>SAINT</i> <i>V7.34A</i>.  Bruker Analytical
X-ray Systems Inc., Madison, Wisconsin, USA.
________________________________________________________________________
; 
 
_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube'
_diffrn_radiation_monochromator   'graphite'
_diffrn_measurement_device_type   'Bruker APEX CCD' 
_diffrn_measurement_method        '\w scans, 3840 0.3\% rotations' 
_diffrn_detector_area_resol_mean  840 
_diffrn_standards_number          0
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             51012 
_diffrn_reflns_av_R_equivalents   0.0453 
_diffrn_reflns_av_sigmaI/netI     0.0165 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          1.27 
_diffrn_reflns_theta_max          27.50 

_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   1.000 

_reflns_number_total              3144 
_reflns_number_gt                 3033 
_reflns_threshold_expression      'I>2\s(I)'

_computing_data_collection        'SMART V5.625 (Bruker AXS, 2001a)'
_computing_cell_refinement        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction         
;
SAINT V7.34A (Bruker AXS, 2006), SADABS (Bruker AXS, 2004)
;
_computing_structure_solution     'SHELXTL v6.12 (Bruker AXS, 2001b)' 
_computing_structure_refinement   'SHELXTL v6.12 (Bruker AXS, 2001b)' 
_computing_molecular_graphics     'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_publication_material   'SHELXTL v6.12 (Bruker AXS, 2001b)'
  
_refine_special_details 
; 
The structure was solved by direct methods and refined by full-matrix
least-squares on <i>F</i>^2^ using SHELXTL. (Bruker AXS, 2001b)  The    
asymmetric unit was found to contain two quarter-molecules of (Acetato) 
(10-benzo[<i>h</i>]quinolinato)palladium(II) dimer, i.e., there are     
four dimers in the unit cell, each with crystallographic <i>mm</i>2     
symmetry, and located at Wyckoff positions 2<i>a</i> and 2<i>b</i>.     
Since the ligating atoms of the 10-benzo[<i>h</i>]quinolinato ligands   
are required by symmetry to be compositionally disordered, the N(1)     
and C(1) atoms were assigned site occupancy factors of 0.5 and their    
coordinates were refined to the same values.  The N(1') and C(1') atoms 
were treated similarly.  All of the nonhydrogen atoms were refined with 
anisotropic displacement coefficients.  The hydrogen atoms were assigned
isotropic displacement coefficients <i>U</i>(H) = 1.2<i>U</i>(C) or
1.5<i>U</i>(C~methyl~), and their coordinates were allowed to ride on
their respective carbons.  This model refined to <i>R</i>(<i>F</i>) =   
0.2773, at which point it was obvious that the data were twinned.  A 
Platon/TwinRotMat test indicated 50:50 twinning about [1-10]. (Spek,    
2003)  Inclusion of the twin law (0-10, -100, 00-1) in all subsequent   
cycles of least-squares led to a dramatic lowering of <i>R</i>(<i>F</i>)
from 0.28 to under 0.03.  The refinement converged to
<i>R</i>(<i>F</i>) = 0.0282, <i>wR</i>(<i>F</i>^2^) = 0.0701, and
<i>S</i> = 1.120 for 3033 reflections with <i>I</i> > 2\s(<i>I</i>),
and <i>R</i>(<i>F</i>) = 0.0297, <i>wR</i>(<i>F</i>^2^) = 0.0713, and
<i>S</i> = 1.120 for 3144 unique reflections and 183 parameters. The   
maximum |\D/\s| in the final cycle of least-squares was 0.001, and the
residual peaks on the final difference-Fourier map ranged from -0.487
to 1.091 e\%A^-3^.  Scattering factors were taken from the International
Tables for Crystallography, Volume C. (Maslen et al., 1992, and Creagh &
McAuley, 1992)

________________________________________________________________________

<i>R</i>(<i>F </i>) = <i>R</i>1 =
\S ||<i>F</i>~o~|-|<i>F</i>~c~|| / \S|<i>F</i>~o~|,
<i>wR</i>(<i>F</i> ^2^) = <i>wR</i>2 =
[ \S <i>w</i> (<i>F</i>~o~^2^-<i>F</i>~c~^2^)^2^ / 
\S <i>w</i> (<i>F</i>~o~^2^)^2^ ]^1/2^, and
<i>S</i> = Goodness-of-fit on <i>F</i> ^2^ =
[ \S <i>w</i> (<i>F</i>~o~^2^-<i>F</i>~c~^2^)^2^ / 
(<i>n</i>-<i>p</i>) ]^1/2^, where <i>n</i> is the number of reflections
and <i>p</i> is the number of parameters refined.

________________________________________________________________________

Bruker AXS (2001b). <i>SHELXTL</i> <i>v6.12</i>.  Bruker Analytical
X-ray Systems Inc., Madison, Wisconsin, USA. 

Creagh, D. C. & McAuley, W. J. (1992). <i>International Tables for
Crystallography: Mathematical, Physical and Chemical Tables</i>, Vol C,
edited by A. J. C. Wilson, pp. 206-222. Dordrecht, The Netherlands:
Kluwer.

Maslen, E. N., Fox, A. G. & O'Keefe, M. A. (1992). <i>International
Tables for Crystallography: Mathematical, Physical and Chemical
Tables</i>, Vol C, edited by A. J. C. Wilson, pp. 476-516. Dordrecht,
The Netherlands: Kluwer.

Spek, A. L. (2003).  <i>Journal of Applied Crystallography</i> 36,
7-13.  
________________________________________________________________________
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.7449P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3144 
_refine_ls_number_parameters      183 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0297 
_refine_ls_R_factor_gt            0.0282 
_refine_ls_wR_factor_ref          0.0713 
_refine_ls_wR_factor_gt           0.0701 
_refine_ls_goodness_of_fit_ref    1.120 
_refine_ls_restrained_S_all       1.120 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
_refine_diff_density_max          1.091 
_refine_diff_density_min          -0.487 
_refine_diff_density_rms          0.103  
 
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 0.66141(2) 0.2500 0.31919(3) 0.02919(9) Uani 1 2 d S . . 
O1 O 0.68009(17) 0.15813(16) 0.4656(2) 0.0385(6) Uani 1 1 d . A . 
N1 N 0.6421(2) 0.1673(2) 0.1714(3) 0.0325(7) Uani 0.50 1 d P A 1 
C1 C 0.6421(2) 0.1673(2) 0.1714(3) 0.0325(7) Uani 0.50 1 d P A 2 
C2 C 0.6386(3) 0.0823(3) 0.1778(4) 0.0420(9) Uani 1 1 d . . . 
H2 H 0.6449 0.0548 0.2621 0.050 Uiso 1 1 calc R A 1 
C3 C 0.6258(3) 0.0356(3) 0.0607(4) 0.0501(9) Uani 1 1 d . A . 
H3 H 0.6221 -0.0234 0.0670 0.060 Uiso 1 1 calc R . . 
C4 C 0.6185(3) 0.0728(3) -0.0628(4) 0.0491(10) Uani 1 1 d . . . 
H4 H 0.6112 0.0397 -0.1414 0.059 Uiso 1 1 calc R A . 
C5 C 0.6218(2) 0.1609(2) -0.0735(4) 0.0381(8) Uani 1 1 d . A . 
C6 C 0.6340(2) 0.2062(2) 0.0465(3) 0.0325(7) Uani 1 1 d . . . 
C7 C 0.6122(3) 0.2079(3) -0.1965(4) 0.0457(9) Uani 1 1 d . . . 
H7 H 0.6057 0.1790 -0.2794 0.055 Uiso 1 1 calc R A . 
C8 C 0.7500 0.1349(3) 0.5066(5) 0.0326(10) Uani 1 2 d S . . 
C9 C 0.7500 0.0725(4) 0.6208(6) 0.0457(13) Uani 1 2 d S A . 
H9A H 0.7345 0.1005 0.7050 0.069 Uiso 0.50 1 calc PR B 1 
H9B H 0.8058 0.0483 0.6302 0.069 Uiso 0.50 1 calc PR B 1 
H9C H 0.7097 0.0281 0.6014 0.069 Uiso 0.50 1 calc PR B 1 
Pd1' Pd 0.2500 0.16016(3) 0.74495(3) 0.03111(10) Uani 1 2 d S . . 
O1' O 0.15765(16) 0.17964(18) 0.8897(2) 0.0390(6) Uani 1 1 d . C . 
N1' N 0.1678(2) 0.1403(2) 0.5968(3) 0.0343(7) Uani 0.50 1 d P C 1 
C1' C 0.1678(2) 0.1403(2) 0.5968(3) 0.0343(7) Uani 0.50 1 d P C 2 
C2' C 0.0837(3) 0.1371(3) 0.6029(4) 0.0482(10) Uani 1 1 d . . . 
H2' H 0.0565 0.1410 0.6878 0.058 Uiso 1 1 calc R C 1 
C3' C 0.0362(3) 0.1282(3) 0.4846(5) 0.0528(10) Uani 1 1 d . C . 
H3' H -0.0228 0.1250 0.4908 0.063 Uiso 1 1 calc R . . 
C4' C 0.0735(3) 0.1240(3) 0.3607(4) 0.0457(9) Uani 1 1 d . . . 
H4' H 0.0403 0.1190 0.2818 0.055 Uiso 1 1 calc R C . 
C5' C 0.1608(2) 0.1270(2) 0.3501(4) 0.0374(8) Uani 1 1 d . C . 
C6' C 0.2054(2) 0.1350(2) 0.4718(3) 0.0299(6) Uani 1 1 d . . . 
C7' C 0.2071(3) 0.1207(2) 0.2273(3) 0.0376(8) Uani 1 1 d . . . 
H7' H 0.1780 0.1163 0.1441 0.045 Uiso 1 1 calc R C . 
C8' C 0.1334(3) 0.2500 0.9308(4) 0.0313(10) Uani 1 2 d S . . 
C9' C 0.0698(3) 0.2500 1.0432(5) 0.0414(12) Uani 1 2 d S C . 
H9A' H 0.0984 0.2549 1.1301 0.062 Uiso 0.50 1 calc PR D 1 
H9B' H 0.0380 0.1978 1.0408 0.062 Uiso 0.50 1 calc PR D 1 
H9C' H 0.0317 0.2972 1.0315 0.062 Uiso 0.50 1 calc PR D 1 
 
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 0.02788(18) 0.0368(2) 0.02291(15) 0.000 -0.00190(12) 0.000 
O1 0.0389(14) 0.0467(15) 0.0299(13) 0.0074(11) 0.0041(11) -0.0024(11) 
N1 0.0315(16) 0.0319(17) 0.0341(16) -0.0066(13) -0.0047(13) 0.0014(12) 
C1 0.0315(16) 0.0319(17) 0.0341(16) -0.0066(13) -0.0047(13) 0.0014(12) 
C2 0.0463(19) 0.038(2) 0.0412(19) -0.0007(16) -0.0027(16) 0.0061(16) 
C3 0.062(3) 0.040(2) 0.048(2) -0.0041(19) 0.001(2) 0.0026(19) 
C4 0.059(2) 0.049(2) 0.040(2) -0.0131(17) -0.0003(18) 0.0028(19) 
C5 0.0346(18) 0.050(2) 0.0293(16) -0.0068(15) 0.0006(15) 0.0020(15) 
C6 0.0251(14) 0.0436(19) 0.0289(15) -0.0006(15) -0.0003(13) 0.0004(14) 
C7 0.043(2) 0.066(3) 0.0282(16) -0.0072(17) -0.0009(15) -0.0005(17) 
C8 0.046(3) 0.028(2) 0.0232(19) -0.0022(18) 0.000 0.000 
C9 0.063(3) 0.038(3) 0.036(3) 0.008(2) 0.000 0.000 
Pd1' 0.0337(2) 0.0387(2) 0.02096(15) -0.00474(12) 0.000 0.000 
O1' 0.0388(13) 0.0510(15) 0.0271(12) -0.0012(11) 0.0045(10) -0.0027(12) 
N1' 0.0312(14) 0.0414(18) 0.0303(15) -0.0072(14) -0.0031(13) 0.0000(14) 
C1' 0.0312(14) 0.0414(18) 0.0303(15) -0.0072(14) -0.0031(13) 0.0000(14) 
C2' 0.041(2) 0.070(3) 0.0330(18) -0.0108(19) 0.0037(16) 0.0065(19) 
C3' 0.0321(19) 0.081(3) 0.045(2) -0.002(2) -0.0098(16) 0.0054(19) 
C4' 0.039(2) 0.060(3) 0.0385(19) -0.0021(18) -0.0111(15) 0.0001(18) 
C5' 0.047(2) 0.0351(18) 0.0295(17) -0.0025(14) -0.0052(14) 0.0017(16) 
C6' 0.0333(17) 0.0302(16) 0.0262(15) -0.0035(13) -0.0010(13) 0.0001(13) 
C7' 0.057(2) 0.0339(18) 0.0224(14) -0.0006(13) -0.0077(14) 0.0009(15) 
C8' 0.027(2) 0.047(3) 0.0201(18) 0.000 -0.0048(16) 0.000 
C9' 0.038(3) 0.060(3) 0.026(2) 0.000 0.007(2) 0.000 
 
_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 2.000(3) . ? 
Pd1 C1 2.000(3) 7_565 ? 
Pd1 N1 2.000(3) 7_565 ? 
Pd1 O1 2.090(2) 7_565 ? 
Pd1 O1 2.090(2) . ? 
Pd1 Pd1 2.8419(8) 2_655 ? 
O1 C8 1.249(3) . ? 
N1 C2 1.367(5) . ? 
N1 C6 1.394(5) . ? 
C2 C3 1.396(6) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.368(6) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.418(6) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.407(5) . ? 
C5 C7 1.442(6) . ? 
C6 C6 1.404(7) 7_565 ? 
C7 C7 1.350(9) 7_565 ? 
C7 H7 0.9500 . ? 
C8 O1 1.249(3) 8_755 ? 
C8 C9 1.512(7) . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
Pd1' N1' 1.999(3) . ? 
Pd1' C1' 1.999(3) 8_655 ? 
Pd1' N1' 1.999(3) 8_655 ? 
Pd1' O1' 2.086(3) 8_655 ? 
Pd1' O1' 2.086(3) . ? 
Pd1' Pd1' 2.8819(9) 2 ? 
O1' C8' 1.261(4) . ? 
N1' C2' 1.351(5) . ? 
N1' C6' 1.380(5) . ? 
C2' C3' 1.407(6) . ? 
C2' H2' 0.9500 . ? 
C3' C4' 1.367(6) . ? 
C3' H3' 0.9500 . ? 
C4' C5' 1.406(6) . ? 
C4' H4' 0.9500 . ? 
C5' C6' 1.408(5) . ? 
C5' C7' 1.429(5) . ? 
C6' C6' 1.432(6) 8_655 ? 
C7' C7' 1.377(8) 8_655 ? 
C7' H7' 0.9500 . ? 
C8' O1' 1.261(4) 7_565 ? 
C8' C9' 1.510(6) . ? 
C9' H9A' 0.9800 . ? 
C9' H9B' 0.9800 . ? 
C9' H9C' 0.9800 . ? 
 
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 C1 83.04(19) . 7_565 ? 
N1 Pd1 N1 83.04(19) . 7_565 ? 
C1 Pd1 N1 0.0(3) 7_565 7_565 ? 
N1 Pd1 O1 176.69(12) . 7_565 ? 
C1 Pd1 O1 93.66(12) 7_565 7_565 ? 
N1 Pd1 O1 93.66(12) 7_565 7_565 ? 
N1 Pd1 O1 93.66(12) . . ? 
C1 Pd1 O1 176.70(12) 7_565 . ? 
N1 Pd1 O1 176.70(12) 7_565 . ? 
O1 Pd1 O1 89.64(14) 7_565 . ? 
N1 Pd1 Pd1 98.90(10) . 2_655 ? 
C1 Pd1 Pd1 98.90(10) 7_565 2_655 ? 
N1 Pd1 Pd1 98.90(10) 7_565 2_655 ? 
O1 Pd1 Pd1 81.76(7) 7_565 2_655 ? 
O1 Pd1 Pd1 81.76(7) . 2_655 ? 
C8 O1 Pd1 124.4(2) . . ? 
C2 N1 C6 119.0(3) . . ? 
C2 N1 Pd1 129.3(3) . . ? 
C6 N1 Pd1 111.7(2) . . ? 
N1 C2 C3 120.2(4) . . ? 
N1 C2 H2 119.9 . . ? 
C3 C2 H2 119.9 . . ? 
C4 C3 C2 121.6(4) . . ? 
C4 C3 H3 119.2 . . ? 
C2 C3 H3 119.2 . . ? 
C3 C4 C5 119.9(4) . . ? 
C3 C4 H4 120.1 . . ? 
C5 C4 H4 120.1 . . ? 
C6 C5 C4 117.2(4) . . ? 
C6 C5 C7 117.4(3) . . ? 
C4 C5 C7 125.4(4) . . ? 
N1 C6 C6 116.6(2) . 7_565 ? 
N1 C6 C5 122.2(3) . . ? 
C6 C6 C5 121.1(2) 7_565 . ? 
C7 C7 C5 121.5(2) 7_565 . ? 
C7 C7 H7 119.2 7_565 . ? 
C5 C7 H7 119.2 . . ? 
O1 C8 O1 127.7(4) . 8_755 ? 
O1 C8 C9 116.2(2) . . ? 
O1 C8 C9 116.2(2) 8_755 . ? 
C8 C9 H9A 109.5 . . ? 
C8 C9 H9B 109.5 . . ? 
C8 C9 H9C 109.5 . . ? 
N1' Pd1' C1' 82.49(19) . 8_655 ? 
N1' Pd1' N1' 82.49(19) . 8_655 ? 
C1' Pd1' N1' 0.0(2) 8_655 8_655 ? 
N1' Pd1' O1' 176.01(12) . 8_655 ? 
C1' Pd1' O1' 93.52(12) 8_655 8_655 ? 
N1' Pd1' O1' 93.52(12) 8_655 8_655 ? 
N1' Pd1' O1' 93.52(12) . . ? 
C1' Pd1' O1' 176.01(12) 8_655 . ? 
N1' Pd1' O1' 176.01(12) 8_655 . ? 
O1' Pd1' O1' 90.47(14) 8_655 . ? 
N1' Pd1' Pd1' 99.18(10) . 2 ? 
C1' Pd1' Pd1' 99.18(10) 8_655 2 ? 
N1' Pd1' Pd1' 99.18(10) 8_655 2 ? 
O1' Pd1' Pd1' 81.39(8) 8_655 2 ? 
O1' Pd1' Pd1' 81.39(8) . 2 ? 
C8' O1' Pd1' 125.1(3) . . ? 
C2' N1' C6' 118.3(3) . . ? 
C2' N1' Pd1' 129.1(3) . . ? 
C6' N1' Pd1' 112.5(2) . . ? 
N1' C2' C3' 120.5(4) . . ? 
N1' C2' H2' 119.8 . . ? 
C3' C2' H2' 119.8 . . ? 
C4' C3' C2' 121.1(4) . . ? 
C4' C3' H3' 119.4 . . ? 
C2' C3' H3' 119.4 . . ? 
C3' C4' C5' 120.1(4) . . ? 
C3' C4' H4' 119.9 . . ? 
C5' C4' H4' 119.9 . . ? 
C4' C5' C6' 116.3(3) . . ? 
C4' C5' C7' 125.4(3) . . ? 
C6' C5' C7' 118.3(3) . . ? 
N1' C6' C5' 123.6(3) . . ? 
N1' C6' C6' 115.86(19) . 8_655 ? 
C5' C6' C6' 120.5(2) . 8_655 ? 
C7' C7' C5' 121.3(2) 8_655 . ? 
C7' C7' H7' 119.4 8_655 . ? 
C5' C7' H7' 119.4 . . ? 
O1' C8' O1' 126.9(4) . 7_565 ? 
O1' C8' C9' 116.5(2) . . ? 
O1' C8' C9' 116.5(2) 7_565 . ? 
C8' C9' H9A' 109.5 . . ? 
C8' C9' H9B' 109.5 . . ? 
C8' C9' H9C' 109.5 . . ? 
 
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 
N1 Pd1 O1 C8 100.0(3) . . . . ? 
O1 Pd1 O1 C8 -80.2(3) 7_565 . . . ? 
Pd1 Pd1 O1 C8 1.6(3) 2_655 . . . ? 
C1 Pd1 N1 C2 -176.3(3) 7_565 . . . ? 
N1 Pd1 N1 C2 -176.3(3) 7_565 . . . ? 
O1 Pd1 N1 C2 3.5(4) . . . . ? 
Pd1 Pd1 N1 C2 85.7(4) 2_655 . . . ? 
C1 Pd1 N1 C6 5.7(3) 7_565 . . . ? 
N1 Pd1 N1 C6 5.7(3) 7_565 . . . ? 
O1 Pd1 N1 C6 -174.5(2) . . . . ? 
Pd1 Pd1 N1 C6 -92.3(2) 2_655 . . . ? 
C6 N1 C2 C3 -0.9(6) . . . . ? 
Pd1 N1 C2 C3 -178.8(3) . . . . ? 
N1 C2 C3 C4 1.6(7) . . . . ? 
C2 C3 C4 C5 -1.5(7) . . . . ? 
C3 C4 C5 C6 0.9(6) . . . . ? 
C3 C4 C5 C7 -177.8(4) . . . . ? 
C2 N1 C6 C6 177.0(3) . . . 7_565 ? 
Pd1 N1 C6 C6 -4.7(3) . . . 7_565 ? 
C2 N1 C6 C5 0.3(5) . . . . ? 
Pd1 N1 C6 C5 178.5(3) . . . . ? 
C4 C5 C6 N1 -0.3(6) . . . . ? 
C7 C5 C6 N1 178.5(3) . . . . ? 
C4 C5 C6 C6 -176.8(3) . . . 7_565 ? 
C7 C5 C6 C6 2.0(4) . . . 7_565 ? 
C6 C5 C7 C7 -2.0(4) . . . 7_565 ? 
C4 C5 C7 C7 176.7(3) . . . 7_565 ? 
Pd1 O1 C8 O1 -3.5(7) . . . 8_755 ? 
Pd1 O1 C8 C9 175.4(3) . . . . ? 
N1' Pd1' O1' C8' -99.9(3) . . . . ? 
O1' Pd1' O1' C8' 80.0(3) 8_655 . . . ? 
Pd1' Pd1' O1' C8' -1.2(3) 2 . . . ? 
C1' Pd1' N1' C2' 176.6(3) 8_655 . . . ? 
N1' Pd1' N1' C2' 176.6(3) 8_655 . . . ? 
O1' Pd1' N1' C2' -3.4(4) . . . . ? 
Pd1' Pd1' N1' C2' -85.3(4) 2 . . . ? 
C1' Pd1' N1' C6' -8.1(3) 8_655 . . . ? 
N1' Pd1' N1' C6' -8.1(3) 8_655 . . . ? 
O1' Pd1' N1' C6' 171.9(3) . . . . ? 
Pd1' Pd1' N1' C6' 90.0(3) 2 . . . ? 
C6' N1' C2' C3' 0.4(6) . . . . ? 
Pd1' N1' C2' C3' 175.4(4) . . . . ? 
N1' C2' C3' C4' -1.2(7) . . . . ? 
C2' C3' C4' C5' 1.2(7) . . . . ? 
C3' C4' C5' C6' -0.4(6) . . . . ? 
C3' C4' C5' C7' 178.0(4) . . . . ? 
C2' N1' C6' C5' 0.5(6) . . . . ? 
Pd1' N1' C6' C5' -175.4(3) . . . . ? 
C2' N1' C6' C6' -177.4(3) . . . 8_655 ? 
Pd1' N1' C6' C6' 6.8(3) . . . 8_655 ? 
C4' C5' C6' N1' -0.5(6) . . . . ? 
C7' C5' C6' N1' -178.9(3) . . . . ? 
C4' C5' C6' C6' 177.3(3) . . . 8_655 ? 
C7' C5' C6' C6' -1.2(4) . . . 8_655 ? 
C4' C5' C7' C7' -177.1(3) . . . 8_655 ? 
C6' C5' C7' C7' 1.2(4) . . . 8_655 ? 
Pd1' O1' C8' O1' 2.6(7) . . . 7_565 ? 
Pd1' O1' C8' C9' -176.0(3) . . . . ?