#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:02:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179773 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006968.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_7006968
loop_
_publ_author_name
'Siedle, Gabriel'
'Kersting, Berthold'
_publ_section_title
;
 Preparation and characterization of dinuclear Pd(II) complexes of
 binucleating tetraaza-thiophenolate ligands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2114
_journal_page_last               2126
_journal_paper_doi               10.1039/b516071E
_journal_year                    2006
_chemical_compound_source
;
Crystals were grown by slwo evaporation from a mixed
acetonitrile/ethanol solvent system
;
_chemical_formula_structural
;
[(L3)Pd2(N3)2]BPh4(MeCN)
;
_chemical_formula_sum            'C46 H56 B N11 Pd2 S'
_chemical_formula_weight         1018.69
_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                 94.976(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.646(2)
_cell_length_b                   19.717(3)
_cell_length_c                   20.203(3)
_cell_measurement_temperature    210(2)
_cell_volume                     4621.6(13)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'BRUKER AXS'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41364
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         11258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0072P)²+22.0185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                6150
_reflns_number_total             11258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516071E.txt
_cod_data_source_block           6
_cod_original_cell_volume        4621.3(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7006968
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
Pd1 Pd 0.85599(4) -0.02624(2) 0.20630(2) 0.04097(12) Uani 1 1 d . . .
Pd2 Pd 0.77119(4) 0.05650(2) 0.02959(2) 0.03701(11) Uani 1 1 d . . .
S S 0.90224(12) 0.02029(7) 0.11075(7) 0.0379(3) Uani 1 1 d . . .
N1 N 0.9392(4) 0.0426(2) 0.2616(2) 0.0470(12) Uani 1 1 d . . .
N2 N 0.8261(5) -0.0710(3) 0.2969(2) 0.0593(15) Uani 1 1 d . . .
N3 N 0.9005(4) 0.0870(2) -0.0221(2) 0.0377(10) Uani 1 1 d . . .
N4 N 0.6687(4) 0.0745(2) -0.0593(2) 0.0412(11) Uani 1 1 d . . .
N5 N 0.7653(6) -0.1025(3) 0.1621(3) 0.088(2) Uani 1 1 d . . .
N6 N 0.7472(4) -0.1127(3) 0.1048(3) 0.0558(14) Uani 1 1 d . . .
N7 N 0.7247(5) -0.1261(4) 0.0504(3) 0.087(2) Uani 1 1 d . . .
N8 N 0.6310(4) 0.0327(3) 0.0761(3) 0.0555(14) Uani 1 1 d . . .
N9 N 0.6255(4) 0.0432(3) 0.1335(3) 0.0537(14) Uani 1 1 d . . .
N10 N 0.6107(5) 0.0522(4) 0.1879(3) 0.089(2) Uani 1 1 d . . .
C1 C 1.0081(4) 0.0828(3) 0.1231(3) 0.0336(11) Uani 1 1 d . . .
C2 C 1.0611(5) 0.1005(3) 0.1855(3) 0.0381(12) Uani 1 1 d . . .
C3 C 1.1549(5) 0.1453(3) 0.1904(3) 0.0416(13) Uani 1 1 d . . .
H3 H 1.1897 0.1560 0.2328 0.050 Uiso 1 1 calc R . .
C4 C 1.1985(5) 0.1743(3) 0.1355(3) 0.0407(13) Uani 1 1 d . . .
C5 C 1.1432(5) 0.1569(3) 0.0749(3) 0.0407(13) Uani 1 1 d . . .
H5 H 1.1706 0.1757 0.0365 0.049 Uiso 1 1 calc R . .
C6 C 1.0493(4) 0.1132(3) 0.0671(3) 0.0364(12) Uani 1 1 d . . .
C7 C 1.0205(5) 0.0831(3) 0.2494(3) 0.0507(15) Uani 1 1 d . . .
H7 H 1.0590 0.1044 0.2866 0.061 Uiso 1 1 calc R . .
C8 C 0.9071(8) 0.0378(4) 0.3308(3) 0.089(3) Uani 1 1 d . . .
H8A H 0.9671 0.0589 0.3611 0.106 Uiso 1 1 calc R . .
H8B H 0.8347 0.0621 0.3349 0.106 Uiso 1 1 calc R . .
C9 C 0.8942(8) -0.0312(5) 0.3481(3) 0.097(3) Uani 1 1 d . . .
H9A H 0.8568 -0.0337 0.3897 0.116 Uiso 1 1 calc R . .
H9B H 0.9708 -0.0518 0.3561 0.116 Uiso 1 1 calc R . .
C10 C 0.7038(7) -0.0700(5) 0.3058(4) 0.103(3) Uani 1 1 d . . .
H10A H 0.6621 -0.0946 0.2698 0.155 Uiso 1 1 calc R . .
H10B H 0.6769 -0.0234 0.3058 0.155 Uiso 1 1 calc R . .
H10C H 0.6907 -0.0912 0.3478 0.155 Uiso 1 1 calc R . .
C11 C 0.8669(9) -0.1414(4) 0.3014(4) 0.110(3) Uani 1 1 d . . .
H11A H 0.8557 -0.1593 0.3450 0.165 Uiso 1 1 calc R . .
H11B H 0.9482 -0.1428 0.2943 0.165 Uiso 1 1 calc R . .
H11C H 0.8237 -0.1685 0.2677 0.165 Uiso 1 1 calc R . .
C12 C 1.0002(5) 0.1073(3) -0.0011(3) 0.0394(13) Uani 1 1 d . . .
H12 H 1.0485 0.1201 -0.0339 0.047 Uiso 1 1 calc R . .
C13 C 0.8631(5) 0.0907(3) -0.0937(3) 0.0470(15) Uani 1 1 d . . .
H13A H 0.8667 0.0458 -0.1140 0.056 Uiso 1 1 calc R . .
H13B H 0.9132 0.1216 -0.1161 0.056 Uiso 1 1 calc R . .
C14 C 0.7420(5) 0.1165(3) -0.0998(3) 0.0457(14) Uani 1 1 d . . .
H14A H 0.7409 0.1637 -0.0848 0.055 Uiso 1 1 calc R . .
H14B H 0.7112 0.1151 -0.1465 0.055 Uiso 1 1 calc R . .
C15 C 0.6463(5) 0.0068(3) -0.0903(3) 0.0520(16) Uani 1 1 d . . .
H15A H 0.5993 -0.0200 -0.0627 0.078 Uiso 1 1 calc R . .
H15B H 0.7189 -0.0163 -0.0943 0.078 Uiso 1 1 calc R . .
H15C H 0.6060 0.0124 -0.1340 0.078 Uiso 1 1 calc R . .
C16 C 0.5568(5) 0.1083(3) -0.0532(3) 0.0545(17) Uani 1 1 d . . .
H16A H 0.5698 0.1520 -0.0317 0.082 Uiso 1 1 calc R . .
H16B H 0.5096 0.0803 -0.0269 0.082 Uiso 1 1 calc R . .
H16C H 0.5176 0.1150 -0.0971 0.082 Uiso 1 1 calc R . .
C17 C 1.3016(5) 0.2225(3) 0.1404(3) 0.0491(15) Uani 1 1 d . . .
C18 C 1.4082(6) 0.1836(5) 0.1279(5) 0.113(4) Uani 1 1 d . . .
H18A H 1.3978 0.1623 0.0845 0.169 Uiso 1 1 calc R . .
H18B H 1.4224 0.1490 0.1618 0.169 Uiso 1 1 calc R . .
H18C H 1.4734 0.2144 0.1293 0.169 Uiso 1 1 calc R . .
C19 C 1.2831(8) 0.2785(4) 0.0885(4) 0.099(3) Uani 1 1 d . . .
H19A H 1.2728 0.2585 0.0445 0.149 Uiso 1 1 calc R . .
H19B H 1.3497 0.3082 0.0913 0.149 Uiso 1 1 calc R . .
H19C H 1.2149 0.3044 0.0967 0.149 Uiso 1 1 calc R . .
C20 C 1.3180(6) 0.2565(4) 0.2080(4) 0.081(2) Uani 1 1 d . . .
H20A H 1.3839 0.2866 0.2093 0.121 Uiso 1 1 calc R . .
H20B H 1.3309 0.2222 0.2422 0.121 Uiso 1 1 calc R . .
H20C H 1.2495 0.2824 0.2156 0.121 Uiso 1 1 calc R . .
B B 0.7301(6) -0.1610(4) 0.5351(3) 0.0446(16) Uani 1 1 d . . .
C101 C 0.7394(5) -0.0794(3) 0.5164(3) 0.0434(14) Uani 1 1 d . . .
C102 C 0.6470(6) -0.0449(3) 0.4841(3) 0.0608(18) Uani 1 1 d . . .
H102 H 0.5788 -0.0692 0.4725 0.073 Uiso 1 1 calc R . .
C103 C 0.6492(7) 0.0224(4) 0.4681(4) 0.068(2) Uani 1 1 d . . .
H103 H 0.5838 0.0427 0.4457 0.082 Uiso 1 1 calc R . .
C104 C 0.7454(7) 0.0606(3) 0.4844(4) 0.0666(19) Uani 1 1 d . . .
H104 H 0.7474 0.1069 0.4736 0.080 Uiso 1 1 calc R . .
C105 C 0.8385(7) 0.0293(4) 0.5168(4) 0.074(2) Uani 1 1 d . . .
H105 H 0.9058 0.0543 0.5288 0.089 Uiso 1 1 calc R . .
C106 C 0.8344(6) -0.0387(3) 0.5318(3) 0.0599(18) Uani 1 1 d . . .
H106 H 0.9004 -0.0586 0.5538 0.072 Uiso 1 1 calc R . .
C201 C 0.7037(5) -0.2058(3) 0.4662(3) 0.0434(14) Uani 1 1 d . . .
C202 C 0.6001(5) -0.1995(3) 0.4265(3) 0.0557(17) Uani 1 1 d . . .
H202 H 0.5433 -0.1702 0.4404 0.067 Uiso 1 1 calc R . .
C203 C 0.5776(6) -0.2343(4) 0.3679(3) 0.0638(19) Uani 1 1 d . . .
H203 H 0.5065 -0.2281 0.3429 0.077 Uiso 1 1 calc R . .
C204 C 0.6561(7) -0.2776(4) 0.3455(3) 0.0629(19) Uani 1 1 d . . .
H204 H 0.6408 -0.3004 0.3048 0.076 Uiso 1 1 calc R . .
C205 C 0.7583(6) -0.2874(3) 0.3834(3) 0.0606(18) Uani 1 1 d . . .
H205 H 0.8128 -0.3182 0.3694 0.073 Uiso 1 1 calc R . .
C206 C 0.7813(6) -0.2517(3) 0.4425(3) 0.0506(15) Uani 1 1 d . . .
H206 H 0.8522 -0.2589 0.4674 0.061 Uiso 1 1 calc R . .
C301 C 0.8502(5) -0.1877(3) 0.5765(3) 0.0438(14) Uani 1 1 d . . .
C302 C 0.9578(6) -0.1830(3) 0.5515(3) 0.0552(16) Uani 1 1 d . . .
H302 H 0.9621 -0.1620 0.5100 0.066 Uiso 1 1 calc R . .
C303 C 1.0580(6) -0.2073(3) 0.5840(4) 0.0628(19) Uani 1 1 d . . .
H303 H 1.1283 -0.2030 0.5648 0.075 Uiso 1 1 calc R . .
C304 C 1.0549(7) -0.2379(4) 0.6446(4) 0.068(2) Uani 1 1 d . . .
H304 H 1.1230 -0.2544 0.6674 0.082 Uiso 1 1 calc R . .
C305 C 0.9528(7) -0.2443(3) 0.6716(3) 0.0627(19) Uani 1 1 d . . .
H305 H 0.9503 -0.2654 0.7132 0.075 Uiso 1 1 calc R . .
C306 C 0.8520(6) -0.2199(3) 0.6383(3) 0.0479(15) Uani 1 1 d . . .
H306 H 0.7823 -0.2252 0.6580 0.057 Uiso 1 1 calc R . .
C401 C 0.6227(5) -0.1685(3) 0.5823(3) 0.0481(15) Uani 1 1 d . . .
C402 C 0.6103(6) -0.1236(4) 0.6341(3) 0.0622(18) Uani 1 1 d . . .
H402 H 0.6654 -0.0891 0.6421 0.075 Uiso 1 1 calc R . .
C403 C 0.5209(8) -0.1273(4) 0.6744(4) 0.080(2) Uani 1 1 d . . .
H403 H 0.5156 -0.0951 0.7083 0.097 Uiso 1 1 calc R . .
C404 C 0.4406(8) -0.1768(5) 0.6656(5) 0.095(3) Uani 1 1 d . . .
H404 H 0.3791 -0.1790 0.6928 0.114 Uiso 1 1 calc R . .
C405 C 0.4505(7) -0.2230(5) 0.6171(5) 0.100(3) Uani 1 1 d . . .
H405 H 0.3970 -0.2587 0.6114 0.120 Uiso 1 1 calc R . .
C406 C 0.5394(6) -0.2183(4) 0.5754(4) 0.070(2) Uani 1 1 d . . .
H406 H 0.5426 -0.2503 0.5411 0.085 Uiso 1 1 calc R . .
N11 N 1.2080(10) -0.0456(6) 0.2634(5) 0.156(4) Uani 1 1 d . . .
C21 C 1.2859(11) -0.0510(5) 0.2980(6) 0.106(3) Uani 1 1 d . . .
C22 C 1.3834(9) -0.0589(5) 0.3448(6) 0.136(4) Uani 1 1 d . . .
H22A H 1.3961 -0.0174 0.3701 0.204 Uiso 1 1 calc R . .
H22B H 1.4508 -0.0689 0.3215 0.204 Uiso 1 1 calc R . .
H22C H 1.3698 -0.0960 0.3748 0.204 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
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
_geom_angle_publ_flag
N1 Pd1 N5 171.8(2) . . ?
N1 Pd1 N2 84.5(2) . . ?
N5 Pd1 N2 87.3(2) . . ?
N1 Pd1 S 93.65(14) . . ?
N5 Pd1 S 94.57(17) . . ?
N2 Pd1 S 175.71(17) . . ?
N3 Pd2 N8 174.1(2) . . ?
N3 Pd2 N4 84.33(17) . . ?
N8 Pd2 N4 90.82(19) . . ?
N3 Pd2 S 88.95(13) . . ?
N8 Pd2 S 96.45(15) . . ?
N4 Pd2 S 166.87(13) . . ?
C1 S Pd1 112.62(18) . . ?
C1 S Pd2 107.76(18) . . ?
Pd1 S Pd2 123.81(6) . . ?
C7 N1 C8 118.2(5) . . ?
C7 N1 Pd1 131.4(4) . . ?
C8 N1 Pd1 110.0(4) . . ?
C10 N2 C11 108.7(7) . . ?
C10 N2 C9 112.4(6) . . ?
C11 N2 C9 108.0(7) . . ?
C10 N2 Pd1 110.1(4) . . ?
C11 N2 Pd1 112.0(5) . . ?
C9 N2 Pd1 105.7(4) . . ?
C12 N3 C13 119.7(5) . . ?
C12 N3 Pd2 129.2(4) . . ?
C13 N3 Pd2 110.8(3) . . ?
C16 N4 C14 110.3(4) . . ?
C16 N4 C15 108.4(4) . . ?
C14 N4 C15 110.9(5) . . ?
C16 N4 Pd2 116.5(4) . . ?
C14 N4 Pd2 104.7(3) . . ?
C15 N4 Pd2 105.9(3) . . ?
N6 N5 Pd1 127.6(5) . . ?
N7 N6 N5 175.2(7) . . ?
N9 N8 Pd2 122.2(4) . . ?
N10 N9 N8 174.4(7) . . ?
C2 C1 C6 117.7(5) . . ?
C2 C1 S 123.8(4) . . ?
C6 C1 S 118.3(4) . . ?
C1 C2 C3 120.1(5) . . ?
C1 C2 C7 126.1(5) . . ?
C3 C2 C7 113.4(5) . . ?
C4 C3 C2 122.9(5) . . ?
C5 C4 C3 115.7(5) . . ?
C5 C4 C17 121.1(5) . . ?
C3 C4 C17 123.2(5) . . ?
C4 C5 C6 123.8(5) . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 C12 113.5(5) . . ?
C1 C6 C12 126.8(5) . . ?
N1 C7 C2 128.4(5) . . ?
C9 C8 N1 109.5(6) . . ?
C8 C9 N2 113.6(7) . . ?
N3 C12 C6 128.1(5) . . ?
N3 C13 C14 107.2(4) . . ?
N4 C14 C13 110.4(5) . . ?
C18 C17 C20 109.6(6) . . ?
C18 C17 C19 108.9(7) . . ?
C20 C17 C19 107.3(6) . . ?
C18 C17 C4 109.2(5) . . ?
C20 C17 C4 111.7(5) . . ?
C19 C17 C4 110.1(5) . . ?
C401 B C301 109.2(5) . . ?
C401 B C201 110.2(5) . . ?
C301 B C201 110.1(5) . . ?
C401 B C101 106.8(5) . . ?
C301 B C101 110.8(5) . . ?
C201 B C101 109.8(5) . . ?
C106 C101 C102 113.1(6) . . ?
C106 C101 B 125.6(5) . . ?
C102 C101 B 121.3(5) . . ?
C103 C102 C101 123.9(6) . . ?
C104 C103 C102 120.6(7) . . ?
C105 C104 C103 117.9(7) . . ?
C104 C105 C106 120.3(7) . . ?
C105 C106 C101 124.1(6) . . ?
C206 C201 C202 114.5(6) . . ?
C206 C201 B 123.9(5) . . ?
C202 C201 B 121.6(5) . . ?
C203 C202 C201 122.8(7) . . ?
C204 C203 C202 121.2(7) . . ?
C203 C204 C205 118.6(6) . . ?
C204 C205 C206 120.1(7) . . ?
C205 C206 C201 122.7(6) . . ?
C302 C301 C306 114.1(6) . . ?
C302 C301 B 122.9(5) . . ?
C306 C301 B 122.9(5) . . ?
C303 C302 C301 123.8(6) . . ?
C304 C303 C302 119.6(7) . . ?
C305 C304 C303 119.6(7) . . ?
C304 C305 C306 120.5(6) . . ?
C305 C306 C301 122.5(6) . . ?
C406 C401 C402 114.3(6) . . ?
C406 C401 B 124.8(6) . . ?
C402 C401 B 120.9(6) . . ?
C403 C402 C401 123.0(7) . . ?
C404 C403 C402 120.6(8) . . ?
C405 C404 C403 118.7(8) . . ?
C404 C405 C406 120.6(9) . . ?
C401 C406 C405 122.7(8) . . ?
N11 C21 C22 177.5(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 1.959(5) . ?
Pd1 N5 2.003(6) . ?
Pd1 N2 2.088(5) . ?
Pd1 S 2.2446(14) . ?
Pd2 N3 1.998(4) . ?
Pd2 N8 2.009(5) . ?
Pd2 N4 2.099(4) . ?
Pd2 S 2.2567(14) . ?
S C1 1.746(5) . ?
N1 C7 1.279(7) . ?
N1 C8 1.482(7) . ?
N2 C10 1.451(9) . ?
N2 C11 1.468(9) . ?
N2 C9 1.473(8) . ?
N3 C12 1.266(6) . ?
N3 C13 1.476(6) . ?
N4 C16 1.478(7) . ?
N4 C14 1.486(7) . ?
N4 C15 1.488(7) . ?
N5 N6 1.175(7) . ?
N6 N7 1.138(7) . ?
N8 N9 1.186(7) . ?
N9 N10 1.141(7) . ?
C1 C2 1.398(7) . ?
C1 C6 1.401(7) . ?
C2 C3 1.401(7) . ?
C2 C7 1.455(8) . ?
C3 C4 1.381(7) . ?
C4 C5 1.377(7) . ?
C4 C17 1.528(8) . ?
C5 C6 1.390(7) . ?
C6 C12 1.451(7) . ?
C8 C9 1.417(10) . ?
C13 C14 1.494(7) . ?
C17 C18 1.499(9) . ?
C17 C20 1.518(9) . ?
C17 C19 1.525(9) . ?
B C401 1.644(9) . ?
B C301 1.653(9) . ?
B C201 1.655(9) . ?
B C101 1.657(9) . ?
C101 C106 1.380(8) . ?
C101 C102 1.389(8) . ?
C102 C103 1.366(9) . ?
C103 C104 1.366(9) . ?
C104 C105 1.365(9) . ?
C105 C106 1.375(9) . ?
C201 C206 1.393(8) . ?
C201 C202 1.395(8) . ?
C202 C203 1.373(9) . ?
C203 C204 1.357(9) . ?
C204 C205 1.371(9) . ?
C205 C206 1.392(8) . ?
C301 C302 1.394(8) . ?
C301 C306 1.399(8) . ?
C302 C303 1.376(9) . ?
C303 C304 1.368(10) . ?
C304 C305 1.356(10) . ?
C305 C306 1.387(8) . ?
C401 C406 1.378(9) . ?
C401 C402 1.388(8) . ?
C402 C403 1.379(9) . ?
C403 C404 1.352(12) . ?
C404 C405 1.351(12) . ?
C405 C406 1.393(10) . ?
N11 C21 1.101(12) . ?
C21 C22 1.422(13) . ?
