#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/03/1520378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1520378
loop_
_publ_author_name
'Spencer, John'
'Callear, Samantha K.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C22H18N2O4Pd2S2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              708
_journal_year                    2009
_chemical_formula_sum            'C22 H18 N2 O4 Pd2 S2'
_chemical_formula_weight         651.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.58530(10)
_cell_length_b                   19.1332(3)
_cell_length_c                   12.3889(2)
_cell_measurement_reflns_used    39389
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2207.15(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26644
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  0.6971
_exptl_absorpt_correction_T_min  0.5246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     410
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+4.0376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                4711
_reflns_number_total             5057
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-708.cif
_cod_data_source_block           2009src0457
_cod_depositor_comments
;
Citation :
Spencer, John and Callear, Samantha K. and 
Hursthouse, Michael B. (2009) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/708)

More at:
http://ecrystals.chem.soton.ac.uk/708/
;
_cod_original_cell_volume        2207.15(5)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1520378
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'
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 0.7197(6) 0.2457(3) 0.9215(5) 0.0228(10) Uani 0.755(4) 1 d PDU A 1
H2 H 0.8086 0.2679 0.9226 0.027 Uiso 0.755(4) 1 calc PR A 1
C3 C 0.6579(12) 0.2545(7) 1.0112(9) 0.0303(15) Uani 0.755(4) 1 d PDU A 1
H3 H 0.7030 0.2833 1.0720 0.036 Uiso 0.755(4) 1 calc PR A 1
C4 C 0.5304(13) 0.2212(7) 1.0113(7) 0.0254(17) Uani 0.755(4) 1 d PDU A 1
H4 H 0.4873 0.2262 1.0725 0.031 Uiso 0.755(4) 1 calc PR A 1
C5 C 0.4659(4) 0.1802(2) 0.9206(3) 0.0246(9) Uani 0.755(4) 1 d PDU A 1
H5 H 0.3773 0.1575 0.9186 0.030 Uiso 0.755(4) 1 calc PR A 1
C6 C 0.5318(4) 0.1726(2) 0.8325(4) 0.0183(8) Uani 0.755(4) 1 d PDU A 1
C7 C 0.4837(5) 0.1329(3) 0.7329(4) 0.0192(9) Uani 0.755(4) 1 d PDU A 1
C9 C 0.3760(9) 0.0606(6) 0.5711(6) 0.0324(18) Uani 0.755(4) 1 d PDU A 1
H9 H 0.3188 0.0316 0.5155 0.039 Uiso 0.755(4) 1 calc PR A 1
C10 C 0.5039(7) 0.0897(3) 0.5624(4) 0.0287(12) Uani 0.755(4) 1 d PDU A 1
H10 H 0.5457 0.0823 0.5010 0.034 Uiso 0.755(4) 1 calc PR A 1
C11 C 0.5667(5) 0.1321(3) 0.6558(4) 0.0184(9) Uani 0.755(4) 1 d PDU A 1
N1 N 0.6573(5) 0.2066(3) 0.8335(4) 0.0176(9) Uani 0.755(4) 1 d PDU A 1
S8 S 0.3300(3) 0.08197(15) 0.69295(19) 0.0299(5) Uani 0.755(4) 1 d PDU A 1
C22 C 0.7519(5) -0.0298(2) 0.7567(4) 0.0271(8) Uani 0.811(3) 1 d PDU B 1
H22 H 0.7816 -0.0308 0.6888 0.033 Uiso 0.811(3) 1 calc PR B 1
C23 C 0.6435(6) -0.0745(2) 0.7702(4) 0.0362(11) Uani 0.811(3) 1 d PDU B 1
H23 H 0.6002 -0.1060 0.7128 0.043 Uiso 0.811(3) 1 calc PR B 1
C24 C 0.5997(8) -0.0722(5) 0.8685(8) 0.0359(19) Uani 0.811(3) 1 d PDU B 1
H24 H 0.5238 -0.1015 0.8786 0.043 Uiso 0.811(3) 1 calc PR B 1
C25 C 0.6665(4) -0.0274(2) 0.9518(3) 0.0300(9) Uani 0.811(3) 1 d PDU B 1
H25 H 0.6382 -0.0262 1.0202 0.036 Uiso 0.811(3) 1 calc PR B 1
C26 C 0.7764(4) 0.01641(19) 0.9350(3) 0.0184(7) Uani 0.811(3) 1 d PDU B 1
C27 C 0.8582(4) 0.06685(19) 1.0097(3) 0.0199(7) Uani 0.811(3) 1 d PDU B 1
C29 C 0.9822(5) 0.1493(3) 1.1520(4) 0.0304(10) Uani 0.811(3) 1 d PDU B 1
H29 H 1.0181 0.1772 1.2160 0.036 Uiso 0.811(3) 1 calc PR B 1
C30 C 1.0286(5) 0.1546(2) 1.0571(3) 0.0276(9) Uani 0.811(3) 1 d PDU B 1
H30 H 1.1002 0.1868 1.0475 0.033 Uiso 0.811(3) 1 calc PR B 1
C31 C 0.9586(4) 0.1069(2) 0.9735(3) 0.0193(8) Uani 0.811(3) 1 d PDU B 1
N21 N 0.8161(3) 0.01471(15) 0.8364(3) 0.0196(6) Uani 0.811(3) 1 d PDU B 1
S28 S 0.85118(16) 0.08648(8) 1.14440(11) 0.0293(3) Uani 0.811(3) 1 d PDU B 1
C72 C 0.974(2) 0.1276(8) 1.0444(13) 0.028(3) Uani 0.189(3) 1 d PDU B 2
H72 H 1.0462 0.1591 1.0340 0.034 Uiso 0.189(3) 1 calc PR B 2
C73 C 0.930(2) 0.1265(10) 1.1456(13) 0.028(4) Uani 0.189(3) 1 d PDU B 2
H73 H 0.9701 0.1581 1.2039 0.034 Uiso 0.189(3) 1 calc PR B 2
C74 C 0.826(3) 0.0784(13) 1.1579(18) 0.0196(14) Uani 0.189(3) 1 d PDU B 2
H74 H 0.7981 0.0766 1.2265 0.023 Uiso 0.189(3) 1 calc PR B 2
C75 C 0.7623(17) 0.0334(8) 1.0748(12) 0.033(3) Uani 0.189(3) 1 d PDU B 2
H75 H 0.6888 0.0019 1.0829 0.040 Uiso 0.189(3) 1 calc PR B 2
C76 C 0.8119(17) 0.0362(8) 0.9767(11) 0.0196(14) Uani 0.189(3) 1 d PDU B 2
C77 C 0.7612(16) -0.0057(8) 0.8801(12) 0.025(3) Uani 0.189(3) 1 d PDU B 2
C79 C 0.671(2) -0.0910(10) 0.7290(16) 0.039(4) Uani 0.189(3) 1 d PDU B 2
H79 H 0.6248 -0.1269 0.6802 0.047 Uiso 0.189(3) 1 calc PR B 2
C80 C 0.7689(18) -0.0453(8) 0.7061(13) 0.025(3) Uani 0.189(3) 1 d PDU B 2
H80 H 0.7979 -0.0461 0.6379 0.030 Uiso 0.189(3) 1 calc PR B 2
C81 C 0.8238(17) 0.0031(8) 0.7909(12) 0.0196(14) Uani 0.189(3) 1 d PDU B 2
N71 N 0.9120(15) 0.0834(7) 0.9638(11) 0.0196(14) Uani 0.189(3) 1 d PDU B 2
S78 S 0.6418(10) -0.0751(6) 0.8576(11) 0.041(2) Uani 0.189(3) 1 d PDU B 2
C92 C 0.513(2) 0.0965(11) 0.6068(14) 0.032(4) Uani 0.245(4) 1 d PDU A 2
H92 H 0.5573 0.0939 0.5462 0.038 Uiso 0.245(4) 1 calc PR A 2
C93 C 0.389(3) 0.0579(17) 0.6064(18) 0.038(5) Uani 0.245(4) 1 d PDU A 2
H93 H 0.3502 0.0271 0.5465 0.045 Uiso 0.245(4) 1 calc PR A 2
C94 C 0.324(4) 0.0648(18) 0.693(3) 0.040(7) Uani 0.245(4) 1 d PDU A 2
H94 H 0.2445 0.0357 0.6960 0.048 Uiso 0.245(4) 1 calc PR A 2
C95 C 0.3719(11) 0.1134(6) 0.7755(12) 0.030(3) Uani 0.245(4) 1 d PDU A 2
H95 H 0.3189 0.1228 0.8297 0.036 Uiso 0.245(4) 1 calc PR A 2
C96 C 0.4979(12) 0.1478(7) 0.7777(11) 0.017(2) Uani 0.245(4) 1 d PDU A 2
C97 C 0.5765(15) 0.1932(7) 0.8587(10) 0.0196(14) Uani 0.245(4) 1 d PDU A 2
C99 C 0.684(3) 0.271(2) 1.017(3) 0.039(5) Uani 0.245(4) 1 d PDU A 2
H99 H 0.7121 0.2962 1.0844 0.046 Uiso 0.245(4) 1 calc PR A 2
C100 C 0.7609(17) 0.2685(8) 0.9361(14) 0.027(3) Uani 0.245(4) 1 d PDU A 2
H100 H 0.8454 0.2952 0.9393 0.033 Uiso 0.245(4) 1 calc PR A 2
C101 C 0.7016(17) 0.2229(11) 0.8483(15) 0.018(3) Uani 0.245(4) 1 d PDU A 2
N91 N 0.5669(15) 0.1372(7) 0.6942(10) 0.0196(14) Uani 0.245(4) 1 d PDU A 2
S98 S 0.5329(13) 0.2213(6) 0.9806(6) 0.0376(19) Uani 0.245(4) 1 d PDU A 2
C41 C 0.8998(3) 0.10414(14) 0.5665(2) 0.0209(6) Uani 1 1 d . . .
C42 C 0.9334(4) 0.08916(16) 0.4556(3) 0.0302(7) Uani 1 1 d . . .
H42A H 1.0206 0.0606 0.4670 0.045 Uiso 1 1 calc R . .
H42B H 0.9486 0.1333 0.4199 0.045 Uiso 1 1 calc R . .
H42C H 0.8530 0.0639 0.4080 0.045 Uiso 1 1 calc R . .
C51 C 1.0587(3) 0.23043(14) 0.7947(2) 0.0206(5) Uani 1 1 d . . .
C52 C 1.1734(3) 0.28530(15) 0.8111(3) 0.0268(6) Uani 1 1 d . . .
H52A H 1.1338 0.3282 0.7724 0.040 Uiso 1 1 calc R . .
H52B H 1.2531 0.2686 0.7810 0.040 Uiso 1 1 calc R . .
H52C H 1.2083 0.2950 0.8906 0.040 Uiso 1 1 calc R . .
O41 O 0.9573(2) 0.06635(10) 0.64771(16) 0.0284(5) Uani 1 1 d . B .
O42 O 0.8156(2) 0.15472(11) 0.56823(16) 0.0263(4) Uani 1 1 d . . .
O51 O 1.1004(2) 0.16868(10) 0.82017(19) 0.0285(5) Uani 1 1 d . B .
O52 O 0.9317(2) 0.24982(10) 0.75867(18) 0.0274(5) Uani 1 1 d . . .
Pd1 Pd 0.95907(2) 0.087566(10) 0.816434(17) 0.01992(6) Uani 1 1 d . . .
Pd2 Pd 0.74837(2) 0.186026(11) 0.706539(17) 0.01925(6) Uani 1 1 d . A .
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'
S S 0.1246 0.1234 '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'
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
N1 C2 C3 121.8(5) . .
N1 C2 H2 119.1 . .
C3 C2 H2 119.1 . .
C4 C3 C2 119.4(6) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 119.0(6) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 119.7(5) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
N1 C6 C5 120.4(4) . .
N1 C6 C7 111.3(4) . .
C5 C6 C7 128.3(4) . .
C11 C7 C6 118.9(4) . .
C11 C7 S8 112.7(3) . .
C6 C7 S8 128.4(4) . .
C10 C9 S8 113.1(5) . .
C10 C9 H9 123.5 . .
S8 C9 H9 123.5 . .
C9 C10 C11 112.3(5) . .
C9 C10 H10 123.8 . .
C11 C10 H10 123.8 . .
C7 C11 C10 111.5(4) . .
C7 C11 Pd2 112.3(3) . .
C10 C11 Pd2 136.1(4) . .
C2 N1 C6 119.7(4) . .
C2 N1 Pd2 123.6(3) . .
C6 N1 Pd2 116.4(3) . .
C9 S8 C7 90.4(3) . .
N21 C22 C23 122.0(4) . .
N21 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C24 C23 C22 118.8(5) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C23 C24 C25 119.7(6) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C24 C25 C26 119.6(4) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N21 C26 C25 119.9(3) . .
N21 C26 C27 111.6(3) . .
C25 C26 C27 128.4(4) . .
C31 C27 C26 118.6(3) . .
C31 C27 S28 112.4(3) . .
C26 C27 S28 129.0(3) . .
C30 C29 S28 112.9(3) . .
C30 C29 H29 123.5 . .
S28 C29 H29 123.5 . .
C29 C30 C31 112.8(4) . .
C29 C30 H30 123.6 . .
C31 C30 H30 123.6 . .
C27 C31 C30 111.3(3) . .
C27 C31 Pd1 112.2(3) . .
C30 C31 Pd1 136.4(3) . .
C22 N21 C26 120.0(3) . .
C22 N21 Pd1 123.9(3) . .
C26 N21 Pd1 115.9(2) . .
C29 S28 C27 90.5(2) . .
N71 C72 C73 118.7(15) . .
N71 C72 H72 120.6 . .
C73 C72 H72 120.6 . .
C74 C73 C72 118.6(16) . .
C74 C73 H73 120.7 . .
C72 C73 H73 120.7 . .
C75 C74 C73 122.4(17) . .
C75 C74 H74 118.8 . .
C73 C74 H74 118.8 . .
C74 C75 C76 116.4(14) . .
C74 C75 H75 121.8 . .
C76 C75 H75 121.8 . .
N71 C76 C75 121.4(13) . .
N71 C76 C77 112.7(11) . .
C75 C76 C77 125.8(14) . .
C81 C77 C76 118.3(12) . .
C81 C77 S78 111.0(10) . .
C76 C77 S78 130.3(12) . .
C80 C79 S78 110.6(12) . .
C80 C79 H79 124.7 . .
S78 C79 H79 124.7 . .
C79 C80 C81 114.9(14) . .
C79 C80 H80 122.5 . .
C81 C80 H80 122.5 . .
C77 C81 C80 111.1(13) . .
C77 C81 Pd1 110.5(10) . .
C80 C81 Pd1 138.2(10) . .
C72 N71 C76 122.4(13) . .
C72 N71 Pd1 120.4(11) . .
C76 N71 Pd1 117.2(9) . .
C79 S78 C77 92.3(8) . .
N91 C92 C93 118.6(14) . .
N91 C92 H92 120.7 . .
C93 C92 H92 120.7 . .
C94 C93 C92 119.4(17) . .
C94 C93 H93 120.3 . .
C92 C93 H93 120.3 . .
C93 C94 C95 120.8(19) . .
C93 C94 H94 119.6 . .
C95 C94 H94 119.6 . .
C96 C95 C94 118.5(14) . .
C96 C95 H95 120.7 . .
C94 C95 H95 120.7 . .
N91 C96 C95 119.6(12) . .
N91 C96 C97 111.0(10) . .
C95 C96 C97 129.3(12) . .
C101 C97 C96 121.8(11) . .
C101 C97 S98 110.5(10) . .
C96 C97 S98 127.7(11) . .
C100 C99 S98 111.1(13) . .
C100 C99 H99 124.5 . .
S98 C99 H99 124.5 . .
C99 C100 C101 113.2(13) . .
C99 C100 H100 123.4 . .
C101 C100 H100 123.4 . .
C97 C101 C100 112.9(12) . .
C97 C101 Pd2 108.4(9) . .
C100 C101 Pd2 138.6(11) . .
C92 N91 C96 122.3(13) . .
C92 N91 Pd2 120.8(10) . .
C96 N91 Pd2 116.9(9) . .
C99 S98 C97 92.1(9) . .
O41 C41 O42 126.0(2) . .
O41 C41 C42 118.2(2) . .
O42 C41 C42 115.9(2) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O52 C51 O51 126.2(3) . .
O52 C51 C52 117.5(2) . .
O51 C51 C52 116.3(2) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C41 O41 Pd1 125.32(18) . .
C41 O42 Pd2 124.40(18) . .
C51 O51 Pd1 122.23(18) . .
C51 O52 Pd2 127.40(18) . .
N71 Pd1 C31 18.1(4) . .
N71 Pd1 N21 63.2(4) . .
C31 Pd1 N21 81.27(15) . .
N71 Pd1 C81 80.6(6) . .
C31 Pd1 C81 98.6(4) . .
N21 Pd1 C81 17.7(4) . .
N71 Pd1 O51 107.6(4) . .
C31 Pd1 O51 89.54(13) . .
N21 Pd1 O51 170.57(11) . .
C81 Pd1 O51 171.7(4) . .
N71 Pd1 O41 161.3(4) . .
C31 Pd1 O41 179.37(13) . .
N21 Pd1 O41 98.16(11) . .
C81 Pd1 O41 80.8(4) . .
O51 Pd1 O41 91.02(9) . .
N71 Pd1 Pd2 100.1(4) . .
C31 Pd1 Pd2 100.27(10) . .
N21 Pd1 Pd2 95.19(8) . .
C81 Pd1 Pd2 95.5(4) . .
O51 Pd1 Pd2 84.29(6) . .
O41 Pd1 Pd2 79.49(5) . .
N91 Pd2 C11 14.1(3) . .
N91 Pd2 N1 67.1(4) . .
C11 Pd2 N1 80.77(17) . .
N91 Pd2 C101 81.9(5) . .
C11 Pd2 C101 95.5(4) . .
N1 Pd2 C101 14.8(4) . .
N91 Pd2 O42 104.2(3) . .
C11 Pd2 O42 90.53(14) . .
N1 Pd2 O42 171.25(13) . .
C101 Pd2 O42 173.9(4) . .
N91 Pd2 O52 164.6(3) . .
C11 Pd2 O52 175.83(15) . .
N1 Pd2 O52 97.55(13) . .
C101 Pd2 O52 82.7(4) . .
O42 Pd2 O52 91.20(8) . .
N91 Pd2 Pd1 103.7(4) . .
C11 Pd2 Pd1 105.94(14) . .
N1 Pd2 Pd1 98.36(17) . .
C101 Pd2 Pd1 95.3(6) . .
O42 Pd2 Pd1 83.07(5) . .
O52 Pd2 Pd1 78.04(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N1 1.339(6) .
C2 C3 1.388(8) .
C2 H2 0.9500 .
C3 C4 1.378(12) .
C3 H3 0.9500 .
C4 C5 1.390(10) .
C4 H4 0.9500 .
C5 C6 1.391(5) .
C5 H5 0.9500 .
C6 N1 1.367(5) .
C6 C7 1.429(6) .
C7 C11 1.381(6) .
C7 S8 1.738(5) .
C9 C10 1.374(8) .
C9 S8 1.720(6) .
C9 H9 0.9500 .
C10 C11 1.425(6) .
C10 H10 0.9500 .
C11 Pd2 1.993(5) .
N1 Pd2 2.011(5) .
C22 N21 1.338(5) .
C22 C23 1.386(6) .
C22 H22 0.9500 .
C23 C24 1.380(9) .
C23 H23 0.9500 .
C24 C25 1.378(10) .
C24 H24 0.9500 .
C25 C26 1.400(5) .
C25 H25 0.9500 .
C26 N21 1.363(5) .
C26 C27 1.434(5) .
C27 C31 1.385(5) .
C27 S28 1.728(4) .
C29 C30 1.356(6) .
C29 S28 1.724(5) .
C29 H29 0.9500 .
C30 C31 1.423(5) .
C30 H30 0.9500 .
C31 Pd1 1.982(4) .
N21 Pd1 2.011(3) .
C72 N71 1.334(15) .
C72 C73 1.416(15) .
C72 H72 0.9500 .
C73 C74 1.391(17) .
C73 H73 0.9500 .
C74 C75 1.370(18) .
C74 H74 0.9500 .
C75 C76 1.406(14) .
C75 H75 0.9500 .
C76 N71 1.355(15) .
C76 C77 1.426(15) .
C77 C81 1.388(15) .
C77 S78 1.731(14) .
C79 C80 1.363(16) .
C79 S78 1.708(16) .
C79 H79 0.9500 .
C80 C81 1.406(15) .
C80 H80 0.9500 .
C81 Pd1 2.049(16) .
N71 Pd1 1.983(14) .
C92 N91 1.334(14) .
C92 C93 1.397(19) .
C92 H92 0.9500 .
C93 C94 1.37(2) .
C93 H93 0.9500 .
C94 C95 1.379(18) .
C94 H94 0.9500 .
C95 C96 1.370(13) .
C95 H95 0.9500 .
C96 N91 1.370(13) .
C96 C97 1.403(14) .
C97 C101 1.360(14) .
C97 S98 1.745(12) .
C99 C100 1.379(19) .
C99 S98 1.697(17) .
C99 H99 0.9500 .
C100 C101 1.404(14) .
C100 H100 0.9500 .
C101 Pd2 2.039(16) .
N91 Pd2 1.948(15) .
C41 O41 1.255(3) .
C41 O42 1.264(3) .
C41 C42 1.511(4) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C51 O52 1.250(3) .
C51 O51 1.263(3) .
C51 C52 1.499(4) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O41 Pd1 2.125(2) .
O42 Pd2 2.0576(19) .
O51 Pd1 2.054(2) .
O52 Pd2 2.111(2) .
Pd1 Pd2 2.8594(3) .
