#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001832.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_7001832
loop_
_publ_author_name
'Lee, Kyung-Eun'
'Jeon, Hyeong-Tak'
'Han, Sam-Yong'
'Ham, Jungyeob'
'Kim, Yong-Joo'
'Lee, Soon W.'
_publ_section_title
;
 Cyclopalladated azido complexes containing C,N-donor (HC∼ N =
 2-(2′-thienyl)pyridine, azobenzene, 3,3′-dimethyl
 azobenzene, N,N′-dimethylbenzylamine, 2-phenylpyridine)
 ligands: reactivity towards organic unsaturated compounds and
 catalytic properties
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6578
_journal_page_last               6592
_journal_paper_doi               10.1039/b907324h
_journal_year                    2009
_chemical_formula_sum            'C45 H38 N8 P2 Pd2 S2'
_chemical_formula_weight         1029.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.1410(10)
_cell_angle_beta                 100.5590(10)
_cell_angle_gamma                96.7260(10)
_cell_formula_units_Z            2
_cell_length_a                   9.74700(10)
_cell_length_b                   15.0138(2)
_cell_length_c                   15.8289(2)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.37
_cell_volume                     2096.76(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30837
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.8133
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                6814
_reflns_number_total             9872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907324h.txt
_cod_data_source_block           jht60
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2096.76(4)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7001832
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.95812(2) 0.290915(15) 0.775514(14) 0.04680(7) Uani 1 1 d . . .
Pd2 Pd 0.90348(2) 0.192810(15) 0.196204(13) 0.04563(7) Uani 1 1 d . . .
S1 S 1.17373(10) 0.42961(7) 1.07393(5) 0.0697(2) Uani 1 1 d . . .
S2 S 1.19728(11) 0.15112(7) 0.00942(6) 0.0768(3) Uani 1 1 d . . .
P1 P 1.11700(8) 0.26884(6) 0.68821(5) 0.04796(18) Uani 1 1 d . . .
P2 P 1.02998(7) 0.25208(5) 0.34399(4) 0.04247(16) Uani 1 1 d . . .
N1 N 0.8264(3) 0.30651(17) 0.86979(18) 0.0542(6) Uani 1 1 d . . .
N2 N 0.7768(4) 0.2333(4) 0.6668(3) 0.1199(16) Uani 1 1 d . . .
N3 N 0.7242(4) 0.2076(3) 0.6092(3) 0.1073(15) Uani 1 1 d . . .
N4 N 0.6930(6) 0.1511(4) 0.5185(4) 0.1668(19) Uani 1 1 d . . .
N5 N 0.8095(3) 0.12502(17) 0.05246(16) 0.0567(6) Uani 1 1 d . . .
N6 N 0.6973(3) 0.1768(2) 0.2194(2) 0.0776(8) Uani 1 1 d . . .
N7 N 0.6394(3) 0.2211(2) 0.2729(2) 0.0596(7) Uani 1 1 d . . .
N8 N 0.5771(3) 0.2606(3) 0.3232(3) 0.0953(11) Uani 1 1 d . . .
C1 C 1.1081(3) 0.3549(2) 0.89479(19) 0.0488(7) Uani 1 1 d . . .
C2 C 1.2575(3) 0.3857(2) 0.9236(2) 0.0572(7) Uani 1 1 d . . .
H2 H 1.3162 0.3787 0.8825 0.069 Uiso 1 1 calc R . .
C3 C 1.3071(4) 0.4265(2) 1.0172(2) 0.0671(9) Uani 1 1 d . . .
H3 H 1.4028 0.4502 1.0470 0.081 Uiso 1 1 calc R . .
C4 C 1.0487(3) 0.3747(2) 0.96993(19) 0.0521(7) Uani 1 1 d . . .
C5 C 0.8984(3) 0.3493(2) 0.9595(2) 0.0558(7) Uani 1 1 d . . .
C6 C 0.8270(4) 0.3634(3) 1.0300(3) 0.0790(10) Uani 1 1 d . . .
H6 H 0.8763 0.3937 1.0918 0.095 Uiso 1 1 calc R . .
C7 C 0.6814(5) 0.3316(3) 1.0066(3) 0.0915(12) Uani 1 1 d . . .
H7 H 0.6320 0.3398 1.0529 0.110 Uiso 1 1 calc R . .
C8 C 0.6103(4) 0.2884(3) 0.9164(3) 0.0835(11) Uani 1 1 d . . .
H8 H 0.5122 0.2667 0.9002 0.100 Uiso 1 1 calc R . .
C9 C 0.6855(3) 0.2772(2) 0.8497(3) 0.0682(9) Uani 1 1 d . . .
H9 H 0.6365 0.2479 0.7878 0.082 Uiso 1 1 calc R . .
C10 C 1.0486(3) 0.2290(2) 0.56248(18) 0.0518(7) Uani 1 1 d . . .
H10A H 1.1268 0.2152 0.5331 0.062 Uiso 1 1 calc R . .
H10B H 0.9799 0.1690 0.5414 0.062 Uiso 1 1 calc R . .
C11 C 0.9786(3) 0.3002(2) 0.52980(18) 0.0499(7) Uani 1 1 d . . .
H11A H 1.0488 0.3589 0.5476 0.060 Uiso 1 1 calc R . .
H11B H 0.9037 0.3169 0.5617 0.060 Uiso 1 1 calc R . .
C12 C 0.9150(3) 0.2635(2) 0.42547(18) 0.0483(7) Uani 1 1 d . . .
H12A H 0.8516 0.3059 0.4150 0.058 Uiso 1 1 calc R . .
H12B H 0.8561 0.2002 0.4079 0.058 Uiso 1 1 calc R . .
C13 C 1.2119(3) 0.1738(2) 0.69813(19) 0.0556(7) Uani 1 1 d . . .
C14 C 1.2121(3) 0.1433(2) 0.77020(19) 0.0535(7) Uani 1 1 d . . .
H14 H 1.1663 0.1730 0.8159 0.064 Uiso 1 1 calc R . .
C15 C 1.2796(3) 0.0687(2) 0.7761(2) 0.0625(8) Uani 1 1 d . . .
H15 H 1.2794 0.0493 0.8259 0.075 Uiso 1 1 calc R . .
C16 C 1.3458(4) 0.0239(3) 0.7101(3) 0.0738(10) Uani 1 1 d . . .
H16 H 1.3878 -0.0279 0.7129 0.089 Uiso 1 1 calc R . .
C17 C 1.3502(5) 0.0555(3) 0.6390(3) 0.0999(15) Uani 1 1 d . . .
H17 H 1.3991 0.0268 0.5948 0.120 Uiso 1 1 calc R . .
C18 C 1.2836(5) 0.1289(3) 0.6323(3) 0.0963(14) Uani 1 1 d . . .
H18 H 1.2865 0.1489 0.5830 0.116 Uiso 1 1 calc R . .
C19 C 1.2512(3) 0.3761(3) 0.71374(19) 0.0600(8) Uani 1 1 d . . .
C20 C 1.2079(4) 0.4642(3) 0.7308(2) 0.0734(9) Uani 1 1 d . . .
H20 H 1.1133 0.4668 0.7320 0.088 Uiso 1 1 calc R . .
C21 C 1.2990(6) 0.5467(3) 0.7459(3) 0.1006(14) Uani 1 1 d . . .
H21 H 1.2676 0.6047 0.7554 0.121 Uiso 1 1 calc R . .
C22 C 1.4383(8) 0.5419(5) 0.7466(3) 0.137(3) Uani 1 1 d . . .
H22 H 1.5026 0.5981 0.7584 0.164 Uiso 1 1 calc R . .
C23 C 1.4860(5) 0.4569(5) 0.7305(3) 0.1158(19) Uani 1 1 d . . .
H23 H 1.5814 0.4558 0.7313 0.139 Uiso 1 1 calc R . .
C24 C 1.3910(4) 0.3718(3) 0.7127(2) 0.0849(11) Uani 1 1 d . . .
H24 H 1.4218 0.3133 0.7005 0.102 Uiso 1 1 calc R . .
C25 C 1.1427(3) 0.1688(2) 0.36296(18) 0.0455(6) Uani 1 1 d . . .
C26 C 1.2889(3) 0.1897(2) 0.3899(2) 0.0531(7) Uani 1 1 d . . .
H26 H 1.3378 0.2511 0.4010 0.064 Uiso 1 1 calc R . .
C27 C 1.3638(3) 0.1197(3) 0.4006(2) 0.0637(8) Uani 1 1 d . . .
H27 H 1.4627 0.1344 0.4185 0.076 Uiso 1 1 calc R . .
C28 C 1.2935(4) 0.0304(3) 0.3853(2) 0.0664(9) Uani 1 1 d . . .
H28 H 1.3446 -0.0158 0.3934 0.080 Uiso 1 1 calc R . .
C29 C 1.1491(4) 0.0073(2) 0.3580(2) 0.0699(9) Uani 1 1 d . . .
H29 H 1.1021 -0.0546 0.3470 0.084 Uiso 1 1 calc R . .
C30 C 1.0715(3) 0.0761(2) 0.3466(2) 0.0589(8) Uani 1 1 d . . .
H30 H 0.9726 0.0603 0.3281 0.071 Uiso 1 1 calc R . .
C31 C 1.1416(3) 0.3709(2) 0.38237(18) 0.0476(6) Uani 1 1 d . . .
C32 C 1.2392(3) 0.4141(2) 0.4676(2) 0.0578(8) Uani 1 1 d . . .
H32 H 1.2538 0.3802 0.5068 0.069 Uiso 1 1 calc R . .
C33 C 1.3150(3) 0.5072(2) 0.4946(2) 0.0659(8) Uani 1 1 d . . .
H33 H 1.3800 0.5357 0.5519 0.079 Uiso 1 1 calc R . .
C34 C 1.2946(4) 0.5574(2) 0.4376(3) 0.0691(9) Uani 1 1 d . . .
H34 H 1.3458 0.6199 0.4560 0.083 Uiso 1 1 calc R . .
C35 C 1.1987(3) 0.5155(2) 0.3530(2) 0.0620(8) Uani 1 1 d . . .
H35 H 1.1855 0.5501 0.3144 0.074 Uiso 1 1 calc R . .
C36 C 1.1216(3) 0.4231(2) 0.3245(2) 0.0526(7) Uani 1 1 d . . .
H36 H 1.0568 0.3955 0.2672 0.063 Uiso 1 1 calc R . .
C37 C 1.0811(3) 0.19527(19) 0.14889(19) 0.0479(6) Uani 1 1 d . . .
C38 C 1.2292(3) 0.2268(2) 0.1845(2) 0.0560(7) Uani 1 1 d . . .
H38 H 1.2716 0.2572 0.2475 0.067 Uiso 1 1 calc R . .
C39 C 1.3044(4) 0.2085(2) 0.1178(2) 0.0694(9) Uani 1 1 d . . .
H39 H 1.4029 0.2254 0.1302 0.083 Uiso 1 1 calc R . .
C40 C 1.0485(3) 0.1518(2) 0.0536(2) 0.0567(7) Uani 1 1 d . . .
C41 C 0.9045(4) 0.1118(2) 0.0004(2) 0.0607(8) Uani 1 1 d . . .
C42 C 0.8628(5) 0.0620(3) -0.0955(2) 0.0851(11) Uani 1 1 d . . .
H42 H 0.9291 0.0538 -0.1316 0.102 Uiso 1 1 calc R . .
C43 C 0.7179(5) 0.0248(3) -0.1352(3) 0.0976(14) Uani 1 1 d . . .
H43 H 0.6867 -0.0103 -0.1987 0.117 Uiso 1 1 calc R . .
C44 C 0.6234(5) 0.0396(3) -0.0822(3) 0.0871(12) Uani 1 1 d . . .
H44 H 0.5267 0.0161 -0.1088 0.105 Uiso 1 1 calc R . .
C45 C 0.6713(4) 0.0901(2) 0.0125(2) 0.0690(9) Uani 1 1 d . . .
H45 H 0.6057 0.0999 0.0491 0.083 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C1 Pd1 N2 169.50(15) . . ?
C1 Pd1 N1 80.94(11) . . ?
N2 Pd1 N1 88.95(14) . . ?
C1 Pd1 P1 93.50(8) . . ?
N2 Pd1 P1 96.81(13) . . ?
N1 Pd1 P1 172.60(7) . . ?
C37 Pd2 N6 169.26(11) . . ?
C37 Pd2 N5 81.15(11) . . ?
N6 Pd2 N5 88.11(11) . . ?
C37 Pd2 P2 91.82(8) . . ?
N6 Pd2 P2 98.84(8) . . ?
N5 Pd2 P2 171.18(7) . . ?
C3 S1 C4 90.75(15) . . ?
C39 S2 C40 91.01(15) . . ?
C13 P1 C19 107.03(15) . . ?
C13 P1 C10 102.27(13) . . ?
C19 P1 C10 102.22(13) . . ?
C13 P1 Pd1 111.73(10) . . ?
C19 P1 Pd1 114.93(11) . . ?
C10 P1 Pd1 117.31(10) . . ?
C31 P2 C25 108.11(13) . . ?
C31 P2 C12 105.29(12) . . ?
C25 P2 C12 105.69(12) . . ?
C31 P2 Pd2 115.50(9) . . ?
C25 P2 Pd2 109.83(9) . . ?
C12 P2 Pd2 111.88(9) . . ?
C9 N1 C5 119.0(3) . . ?
C9 N1 Pd1 127.3(2) . . ?
C5 N1 Pd1 113.64(19) . . ?
N3 N2 Pd1 158.9(5) . . ?
N2 N3 N4 155.5(7) . . ?
C45 N5 C41 119.7(3) . . ?
C45 N5 Pd2 126.7(2) . . ?
C41 N5 Pd2 113.4(2) . . ?
N7 N6 Pd2 135.9(2) . . ?
N8 N7 N6 176.5(3) . . ?
C4 C1 C2 110.8(3) . . ?
C4 C1 Pd1 111.1(2) . . ?
C2 C1 Pd1 138.1(2) . . ?
C3 C2 C1 113.4(3) . . ?
C3 C2 H2 123.3 . . ?
C1 C2 H2 123.3 . . ?
C2 C3 S1 112.4(3) . . ?
C2 C3 H3 123.8 . . ?
S1 C3 H3 123.8 . . ?
C1 C4 C5 121.8(3) . . ?
C1 C4 S1 112.7(2) . . ?
C5 C4 S1 125.5(2) . . ?
N1 C5 C6 120.6(3) . . ?
N1 C5 C4 112.5(2) . . ?
C6 C5 C4 126.9(3) . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 122.7(4) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C11 C10 P1 115.43(19) . . ?
C11 C10 H10A 108.4 . . ?
P1 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
P1 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 C12 114.6(2) . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 P2 120.9(2) . . ?
C11 C12 H12A 107.1 . . ?
P2 C12 H12A 107.1 . . ?
C11 C12 H12B 107.1 . . ?
P2 C12 H12B 107.1 . . ?
H12A C12 H12B 106.8 . . ?
C14 C13 C18 117.9(3) . . ?
C14 C13 P1 120.8(2) . . ?
C18 C13 P1 121.3(2) . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 P1 122.5(3) . . ?
C20 C19 P1 118.2(3) . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 118.0(5) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C21 C22 C23 121.9(5) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 118.8(4) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 C30 118.8(3) . . ?
C26 C25 P2 125.6(2) . . ?
C30 C25 P2 115.6(2) . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 P2 123.5(2) . . ?
C36 C31 P2 117.6(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C40 C37 C38 110.7(3) . . ?
C40 C37 Pd2 110.6(2) . . ?
C38 C37 Pd2 138.7(2) . . ?
C39 C38 C37 113.6(3) . . ?
C39 C38 H38 123.2 . . ?
C37 C38 H38 123.2 . . ?
C38 C39 S2 112.2(3) . . ?
C38 C39 H39 123.9 . . ?
S2 C39 H39 123.9 . . ?
C37 C40 C41 121.8(3) . . ?
C37 C40 S2 112.5(2) . . ?
C41 C40 S2 125.7(2) . . ?
N5 C41 C42 121.5(3) . . ?
N5 C41 C40 113.0(3) . . ?
C42 C41 C40 125.5(3) . . ?
C41 C42 C43 117.6(4) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 H42 121.2 . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.4(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
N5 C45 C44 121.5(4) . . ?
N5 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
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 C1 2.009(3) . ?
Pd1 N2 2.082(4) . ?
Pd1 N1 2.113(2) . ?
Pd1 P1 2.2375(7) . ?
Pd2 C37 2.010(3) . ?
Pd2 N6 2.109(3) . ?
Pd2 N5 2.115(2) . ?
Pd2 P2 2.2442(7) . ?
S1 C3 1.706(4) . ?
S1 C4 1.723(3) . ?
S2 C39 1.700(4) . ?
S2 C40 1.721(3) . ?
P1 C13 1.824(3) . ?
P1 C19 1.825(3) . ?
P1 C10 1.834(3) . ?
P2 C31 1.814(3) . ?
P2 C25 1.822(3) . ?
P2 C12 1.836(3) . ?
N1 C9 1.335(4) . ?
N1 C5 1.350(4) . ?
N2 N3 0.885(4) . ?
N3 N4 1.348(6) . ?
N5 C45 1.336(4) . ?
N5 C41 1.337(4) . ?
N6 N7 1.163(4) . ?
N7 N8 1.137(4) . ?
C1 C4 1.374(4) . ?
C1 C2 1.413(4) . ?
C2 C3 1.360(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.434(4) . ?
C5 C6 1.390(4) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.353(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.516(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.528(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.368(4) . ?
C13 C18 1.387(4) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.351(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.374(5) . ?
C19 C20 1.389(5) . ?
C20 C21 1.356(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.375(4) . ?
C25 C30 1.395(4) . ?
C26 C27 1.386(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.351(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.389(4) . ?
C31 C36 1.399(4) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C40 1.379(4) . ?
C37 C38 1.408(4) . ?
C38 C39 1.362(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.435(4) . ?
C41 C42 1.396(4) . ?
C42 C43 1.397(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.344(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
