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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/56/7015626.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_7015626
loop_
_publ_author_name
'Zhang, Shuanming'
'Pattacini, Roberto'
'Braunstein, Pierre'
_publ_section_title
;
 Chelating or bridging Pd(ii) and Pt(ii) metalloligands from the
 functional phosphine ligand
 N-(diphenylphosphino)-1,3,4-thiadiazol-2-amine. New heterometallic
 Pd(ii)/Pt(ii) and Pt(ii)/Au(i) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5711
_journal_page_last               5719
_journal_paper_doi               10.1039/c0dt01782e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C28 H22 N6 P2 Pd S2'
_chemical_formula_sum            'C28 H22 N6 P2 Pd S2'
_chemical_formula_weight         674.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                99.963(2)
_cell_angle_beta                 91.366(2)
_cell_angle_gamma                109.306(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3926(4)
_cell_length_b                   14.0042(4)
_cell_length_c                   18.9125(8)
_cell_measurement_reflns_used    10042
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      0.998
_cell_volume                     2794.08(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11343
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.10
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                7695
_reflns_number_total             11343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01782e.txt
_cod_data_source_block           compound3b
_cod_original_cell_volume        2794.08(17)
_cod_database_code               7015626
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 0.30173(3) 0.21834(2) -0.016024(17) 0.02925(10) Uani 1 1 d . . .
Pd2 Pd 0.79221(2) 0.22474(2) 0.514439(17) 0.02868(10) Uani 1 1 d . . .
P1 P 0.24936(9) 0.27557(7) 0.09421(6) 0.0342(3) Uani 1 1 d . . .
P2 P 0.18355(9) 0.26702(7) -0.09066(6) 0.0339(3) Uani 1 1 d . . .
P3 P 0.68371(9) 0.30652(7) 0.58592(6) 0.0326(3) Uani 1 1 d . . .
P4 P 0.72546(9) 0.23517(7) 0.40303(6) 0.0315(3) Uani 1 1 d . . .
N1 N 0.3371(3) 0.2466(3) 0.1527(2) 0.0431(9) Uani 1 1 d . . .
N2 N 0.4113(3) 0.1699(2) 0.04948(19) 0.0334(8) Uani 1 1 d . . .
N3 N 0.4873(3) 0.1138(2) 0.0291(2) 0.0437(9) Uani 1 1 d . . .
N4 N 0.2128(3) 0.2242(2) -0.17358(19) 0.0388(8) Uani 1 1 d . . .
N5 N 0.3558(3) 0.1657(2) -0.11550(19) 0.0336(8) Uani 1 1 d . . .
N6 N 0.4431(3) 0.1174(3) -0.1304(2) 0.0470(9) Uani 1 1 d . . .
N7 N 0.7285(3) 0.3044(2) 0.66970(19) 0.0417(9) Uani 1 1 d . . .
N8 N 0.8584(3) 0.2151(2) 0.61606(18) 0.0315(8) Uani 1 1 d . . .
N9 N 0.9478(3) 0.1739(2) 0.6341(2) 0.0442(9) Uani 1 1 d . . .
N10 N 0.7921(3) 0.1681(2) 0.34657(19) 0.0397(8) Uani 1 1 d . . .
N11 N 0.8914(3) 0.1467(2) 0.45099(19) 0.0324(8) Uani 1 1 d . . .
N12 N 0.9725(3) 0.1012(3) 0.4719(2) 0.0451(9) Uani 1 1 d . . .
S1 S 0.50218(10) 0.14787(8) 0.16720(7) 0.0449(3) Uani 1 1 d . . .
S2 S 0.35438(11) 0.13126(9) -0.25250(7) 0.0489(3) Uani 1 1 d . . .
S3 S 0.87688(11) 0.24613(8) 0.75331(7) 0.0475(3) Uani 1 1 d . . .
S4 S 0.95631(10) 0.06543(8) 0.33392(7) 0.0468(3) Uani 1 1 d . . .
C1 C 0.4049(3) 0.1956(3) 0.1211(2) 0.0346(10) Uani 1 1 d . . .
C2 C 0.5393(4) 0.0972(3) 0.0837(3) 0.0469(12) Uani 1 1 d . . .
H2 H 0.5939 0.0601 0.0792 0.056 Uiso 1 1 calc R . .
C3 C 0.2831(4) 0.4132(3) 0.1209(2) 0.0392(10) Uani 1 1 d . . .
C4 C 0.3982(4) 0.4751(3) 0.1556(3) 0.0609(14) Uani 1 1 d . . .
H4 H 0.4566 0.4459 0.1675 0.073 Uiso 1 1 calc R . .
C5 C 0.4259(6) 0.5810(4) 0.1723(4) 0.086(2) Uani 1 1 d . . .
H5 H 0.5036 0.6226 0.1953 0.103 Uiso 1 1 calc R . .
C6 C 0.3411(6) 0.6251(4) 0.1557(4) 0.086(2) Uani 1 1 d . . .
H6 H 0.3604 0.6962 0.1678 0.104 Uiso 1 1 calc R . .
C7 C 0.2271(6) 0.5638(4) 0.1211(3) 0.0757(17) Uani 1 1 d . . .
H7 H 0.1697 0.5937 0.1088 0.091 Uiso 1 1 calc R . .
C8 C 0.1967(5) 0.4583(3) 0.1045(3) 0.0578(14) Uani 1 1 d . . .
H8 H 0.1182 0.4173 0.0822 0.069 Uiso 1 1 calc R . .
C9 C 0.0899(4) 0.2175(3) 0.1142(2) 0.0388(10) Uani 1 1 d . . .
C10 C 0.0121(4) 0.1263(3) 0.0714(3) 0.0474(12) Uani 1 1 d . . .
H10 H 0.0389 0.0982 0.0293 0.057 Uiso 1 1 calc R . .
C11 C -0.1057(4) 0.0775(4) 0.0916(3) 0.0668(16) Uani 1 1 d . . .
H11 H -0.1575 0.0162 0.0630 0.080 Uiso 1 1 calc R . .
C12 C -0.1462(4) 0.1184(5) 0.1530(4) 0.0710(18) Uani 1 1 d . . .
H12 H -0.2254 0.0851 0.1661 0.085 Uiso 1 1 calc R . .
C13 C -0.0701(5) 0.2090(5) 0.1956(3) 0.0740(17) Uani 1 1 d . . .
H13 H -0.0977 0.2365 0.2376 0.089 Uiso 1 1 calc R . .
C14 C 0.0472(4) 0.2589(4) 0.1761(3) 0.0613(14) Uani 1 1 d . . .
H14 H 0.0979 0.3206 0.2045 0.074 Uiso 1 1 calc R . .
C15 C 0.2992(3) 0.1800(3) -0.1740(2) 0.0334(10) Uani 1 1 d . . .
C16 C 0.4509(4) 0.0957(3) -0.1981(3) 0.0520(12) Uani 1 1 d . . .
H16 H 0.5051 0.0628 -0.2171 0.062 Uiso 1 1 calc R . .
C17 C 0.0157(3) 0.2088(3) -0.0901(2) 0.0346(10) Uani 1 1 d . . .
C18 C -0.0400(4) 0.1081(3) -0.1267(2) 0.0421(11) Uani 1 1 d . . .
H18 H 0.0083 0.0746 -0.1525 0.050 Uiso 1 1 calc R . .
C19 C -0.1668(4) 0.0564(3) -0.1253(3) 0.0538(13) Uani 1 1 d . . .
H19 H -0.2027 -0.0118 -0.1490 0.065 Uiso 1 1 calc R . .
C20 C -0.2381(4) 0.1059(4) -0.0892(3) 0.0627(15) Uani 1 1 d . . .
H20 H -0.3234 0.0719 -0.0893 0.075 Uiso 1 1 calc R . .
C21 C -0.1855(4) 0.2057(4) -0.0524(3) 0.0580(13) Uani 1 1 d . . .
H21 H -0.2349 0.2387 -0.0272 0.070 Uiso 1 1 calc R . .
C22 C -0.0581(4) 0.2573(3) -0.0527(2) 0.0448(11) Uani 1 1 d . . .
H22 H -0.0225 0.3248 -0.0276 0.054 Uiso 1 1 calc R . .
C23 C 0.2177(3) 0.4053(3) -0.0833(2) 0.0364(10) Uani 1 1 d . . .
C24 C 0.1381(4) 0.4441(3) -0.1155(3) 0.0553(13) Uani 1 1 d . . .
H24 H 0.0619 0.3998 -0.1389 0.066 Uiso 1 1 calc R . .
C25 C 0.1721(5) 0.5498(3) -0.1130(3) 0.0691(16) Uani 1 1 d . . .
H25 H 0.1179 0.5763 -0.1338 0.083 Uiso 1 1 calc R . .
C26 C 0.2862(5) 0.6150(3) -0.0796(3) 0.0659(16) Uani 1 1 d . . .
H26 H 0.3095 0.6855 -0.0784 0.079 Uiso 1 1 calc R . .
C27 C 0.3649(5) 0.5760(3) -0.0484(3) 0.0691(16) Uani 1 1 d . . .
H27 H 0.4420 0.6201 -0.0260 0.083 Uiso 1 1 calc R . .
C28 C 0.3310(4) 0.4716(3) -0.0498(3) 0.0525(13) Uani 1 1 d . . .
H28 H 0.3850 0.4458 -0.0281 0.063 Uiso 1 1 calc R . .
C29 C 0.8124(4) 0.2594(3) 0.6728(2) 0.0338(10) Uani 1 1 d . . .
C30 C 0.9664(4) 0.1859(3) 0.7031(3) 0.0458(11) Uani 1 1 d . . .
H30 H 1.0244 0.1636 0.7245 0.055 Uiso 1 1 calc R . .
C31 C 0.5152(3) 0.2502(3) 0.5777(2) 0.0375(10) Uani 1 1 d . . .
C32 C 0.4560(4) 0.1500(3) 0.5415(3) 0.0510(12) Uani 1 1 d . . .
H32 H 0.5026 0.1117 0.5193 0.061 Uiso 1 1 calc R . .
C33 C 0.3267(5) 0.1067(4) 0.5383(3) 0.0693(16) Uani 1 1 d . . .
H33 H 0.2871 0.0393 0.5140 0.083 Uiso 1 1 calc R . .
C34 C 0.2577(5) 0.1617(5) 0.5703(3) 0.078(2) Uani 1 1 d . . .
H34 H 0.1711 0.1327 0.5666 0.094 Uiso 1 1 calc R . .
C35 C 0.3156(5) 0.2601(5) 0.6080(4) 0.079(2) Uani 1 1 d . . .
H35 H 0.2681 0.2969 0.6310 0.094 Uiso 1 1 calc R . .
C36 C 0.4441(4) 0.3051(3) 0.6124(3) 0.0544(13) Uani 1 1 d . . .
H36 H 0.4828 0.3718 0.6383 0.065 Uiso 1 1 calc R . .
C37 C 0.7165(4) 0.4410(3) 0.5820(2) 0.0397(10) Uani 1 1 d . . .
C38 C 0.8158(4) 0.5163(3) 0.6254(3) 0.0568(13) Uani 1 1 d . . .
H38 H 0.8585 0.4983 0.6606 0.068 Uiso 1 1 calc R . .
C39 C 0.8515(5) 0.6179(4) 0.6166(3) 0.0778(18) Uani 1 1 d . . .
H39 H 0.9191 0.6678 0.6450 0.093 Uiso 1 1 calc R . .
C40 C 0.7875(5) 0.6440(4) 0.5665(4) 0.0771(19) Uani 1 1 d . . .
H40 H 0.8119 0.7124 0.5611 0.093 Uiso 1 1 calc R . .
C41 C 0.6876(5) 0.5726(4) 0.5235(3) 0.0665(16) Uani 1 1 d . . .
H41 H 0.6441 0.5919 0.4896 0.080 Uiso 1 1 calc R . .
C42 C 0.6530(4) 0.4701(3) 0.5320(3) 0.0484(12) Uani 1 1 d . . .
H42 H 0.5855 0.4207 0.5032 0.058 Uiso 1 1 calc R . .
C43 C 0.8684(3) 0.1347(3) 0.3789(2) 0.0337(10) Uani 1 1 d . . .
C44 C 1.0121(4) 0.0575(3) 0.4176(3) 0.0488(12) Uani 1 1 d . . .
H44 H 1.0681 0.0231 0.4227 0.059 Uiso 1 1 calc R . .
C45 C 0.5607(3) 0.1742(3) 0.3752(2) 0.0346(10) Uani 1 1 d . . .
C46 C 0.5157(4) 0.0668(3) 0.3622(3) 0.0493(12) Uani 1 1 d . . .
H46 H 0.5701 0.0312 0.3681 0.059 Uiso 1 1 calc R . .
C47 C 0.3908(5) 0.0125(4) 0.3406(3) 0.0739(17) Uani 1 1 d . . .
H47 H 0.3610 -0.0591 0.3331 0.089 Uiso 1 1 calc R . .
C48 C 0.3120(5) 0.0647(5) 0.3305(3) 0.083(2) Uani 1 1 d . . .
H48 H 0.2284 0.0282 0.3152 0.100 Uiso 1 1 calc R . .
C49 C 0.3539(4) 0.1700(5) 0.3423(3) 0.0775(17) Uani 1 1 d . . .
H49 H 0.2995 0.2047 0.3342 0.093 Uiso 1 1 calc R . .
C50 C 0.4787(4) 0.2254(4) 0.3667(3) 0.0516(12) Uani 1 1 d . . .
H50 H 0.5063 0.2971 0.3771 0.062 Uiso 1 1 calc R . .
C51 C 0.7722(4) 0.3617(3) 0.3797(2) 0.0352(10) Uani 1 1 d . . .
C52 C 0.7280(5) 0.3770(3) 0.3162(3) 0.0612(14) Uani 1 1 d . . .
H52 H 0.6679 0.3225 0.2859 0.073 Uiso 1 1 calc R . .
C53 C 0.7719(5) 0.4729(4) 0.2965(3) 0.0778(18) Uani 1 1 d . . .
H53 H 0.7411 0.4826 0.2533 0.093 Uiso 1 1 calc R . .
C54 C 0.8603(5) 0.5526(4) 0.3408(3) 0.0656(16) Uani 1 1 d . . .
H54 H 0.8897 0.6168 0.3276 0.079 Uiso 1 1 calc R . .
C55 C 0.9061(4) 0.5394(4) 0.4042(3) 0.0669(16) Uani 1 1 d . . .
H55 H 0.9669 0.5940 0.4340 0.080 Uiso 1 1 calc R . .
C56 C 0.8613(4) 0.4441(3) 0.4238(3) 0.0502(12) Uani 1 1 d . . .
H56 H 0.8916 0.4352 0.4675 0.060 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
Pd Pd -0.9988 1.0072 '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'
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'
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'
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
N2 Pd1 N5 98.53(13) . . ?
N2 Pd1 P2 177.94(10) . . ?
N5 Pd1 P2 79.52(9) . . ?
N2 Pd1 P1 79.52(10) . . ?
N5 Pd1 P1 177.91(9) . . ?
P2 Pd1 P1 102.44(4) . . ?
N11 Pd2 N8 98.97(13) . . ?
N11 Pd2 P4 79.66(9) . . ?
N8 Pd2 P4 178.43(9) . . ?
N11 Pd2 P3 178.29(9) . . ?
N8 Pd2 P3 79.63(9) . . ?
P4 Pd2 P3 101.75(4) . . ?
N1 P1 C9 105.87(18) . . ?
N1 P1 C3 105.03(19) . . ?
C9 P1 C3 105.05(19) . . ?
N1 P1 Pd1 105.38(13) . . ?
C9 P1 Pd1 117.28(15) . . ?
C3 P1 Pd1 117.07(14) . . ?
N4 P2 C17 104.30(18) . . ?
N4 P2 C23 105.97(18) . . ?
C17 P2 C23 107.04(17) . . ?
N4 P2 Pd1 105.63(12) . . ?
C17 P2 Pd1 116.11(12) . . ?
C23 P2 Pd1 116.61(14) . . ?
N7 P3 C31 105.44(18) . . ?
N7 P3 C37 105.97(19) . . ?
C31 P3 C37 105.17(18) . . ?
N7 P3 Pd2 105.29(12) . . ?
C31 P3 Pd2 118.16(15) . . ?
C37 P3 Pd2 115.75(14) . . ?
N10 P4 C45 103.68(18) . . ?
N10 P4 C51 105.27(17) . . ?
C45 P4 C51 106.86(18) . . ?
N10 P4 Pd2 104.84(12) . . ?
C45 P4 Pd2 117.38(13) . . ?
C51 P4 Pd2 117.23(15) . . ?
C1 N1 P1 112.5(3) . . ?
C1 N2 N3 116.0(3) . . ?
C1 N2 Pd1 115.8(3) . . ?
N3 N2 Pd1 128.2(3) . . ?
C2 N3 N2 111.1(4) . . ?
C15 N4 P2 112.5(3) . . ?
C15 N5 N6 114.6(3) . . ?
C15 N5 Pd1 116.5(3) . . ?
N6 N5 Pd1 129.0(3) . . ?
C16 N6 N5 111.3(4) . . ?
C29 N7 P3 113.0(3) . . ?
C29 N8 N9 114.8(3) . . ?
C29 N8 Pd2 115.8(3) . . ?
N9 N8 Pd2 129.3(3) . . ?
C30 N9 N8 110.8(4) . . ?
C43 N10 P4 113.4(3) . . ?
C43 N11 N12 115.0(3) . . ?
C43 N11 Pd2 115.9(2) . . ?
N12 N11 Pd2 129.0(3) . . ?
C44 N12 N11 111.2(4) . . ?
C2 S1 C1 87.7(2) . . ?
C16 S2 C15 87.6(2) . . ?
C30 S3 C29 88.1(2) . . ?
C44 S4 C43 87.4(2) . . ?
N1 C1 N2 126.7(4) . . ?
N1 C1 S1 124.1(3) . . ?
N2 C1 S1 109.2(3) . . ?
N3 C2 S1 116.0(3) . . ?
C4 C3 C8 119.3(4) . . ?
C4 C3 P1 119.8(3) . . ?
C8 C3 P1 120.9(3) . . ?
C3 C4 C5 119.5(5) . . ?
C6 C5 C4 121.1(5) . . ?
C5 C6 C7 119.4(5) . . ?
C6 C7 C8 120.7(5) . . ?
C7 C8 C3 120.0(5) . . ?
C14 C9 C10 119.2(4) . . ?
C14 C9 P1 120.0(3) . . ?
C10 C9 P1 120.6(3) . . ?
C11 C10 C9 119.8(5) . . ?
C12 C11 C10 120.5(5) . . ?
C11 C12 C13 120.1(4) . . ?
C12 C13 C14 120.0(5) . . ?
C13 C14 C9 120.3(5) . . ?
N4 C15 N5 125.8(4) . . ?
N4 C15 S2 123.6(3) . . ?
N5 C15 S2 110.7(3) . . ?
N6 C16 S2 115.9(3) . . ?
C22 C17 C18 118.5(4) . . ?
C22 C17 P2 123.8(3) . . ?
C18 C17 P2 117.7(3) . . ?
C17 C18 C19 121.0(4) . . ?
C20 C19 C18 119.6(4) . . ?
C19 C20 C21 120.7(4) . . ?
C20 C21 C22 119.9(5) . . ?
C17 C22 C21 120.3(4) . . ?
C28 C23 C24 119.5(4) . . ?
C28 C23 P2 118.5(3) . . ?
C24 C23 P2 121.8(3) . . ?
C23 C24 C25 119.8(4) . . ?
C26 C25 C24 119.9(5) . . ?
C27 C26 C25 119.9(4) . . ?
C26 C27 C28 120.4(5) . . ?
C23 C28 C27 120.4(4) . . ?
N7 C29 N8 126.2(4) . . ?
N7 C29 S3 123.3(3) . . ?
N8 C29 S3 110.5(3) . . ?
N9 C30 S3 115.8(3) . . ?
C32 C31 C36 119.2(4) . . ?
C32 C31 P3 120.6(3) . . ?
C36 C31 P3 120.0(3) . . ?
C31 C32 C33 119.7(5) . . ?
C34 C33 C32 120.8(5) . . ?
C33 C34 C35 120.0(5) . . ?
C34 C35 C36 120.6(5) . . ?
C35 C36 C31 119.7(5) . . ?
C42 C37 C38 118.6(4) . . ?
C42 C37 P3 121.3(3) . . ?
C38 C37 P3 119.8(3) . . ?
C39 C38 C37 120.3(5) . . ?
C40 C39 C38 119.7(5) . . ?
C39 C40 C41 121.9(5) . . ?
C40 C41 C42 118.3(5) . . ?
C37 C42 C41 121.3(4) . . ?
N10 C43 N11 126.0(4) . . ?
N10 C43 S4 124.0(4) . . ?
N11 C43 S4 109.9(3) . . ?
N12 C44 S4 116.4(3) . . ?
C50 C45 C46 118.8(4) . . ?
C50 C45 P4 125.1(3) . . ?
C46 C45 P4 116.1(3) . . ?
C47 C46 C45 120.7(5) . . ?
C48 C47 C46 119.6(5) . . ?
C47 C48 C49 120.9(5) . . ?
C48 C49 C50 119.9(5) . . ?
C45 C50 C49 120.1(4) . . ?
C52 C51 C56 118.3(4) . . ?
C52 C51 P4 121.5(3) . . ?
C56 C51 P4 120.0(3) . . ?
C51 C52 C53 120.8(5) . . ?
C54 C53 C52 119.6(5) . . ?
C53 C54 C55 120.8(4) . . ?
C54 C55 C56 119.4(5) . . ?
C55 C56 C51 121.1(5) . . ?
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 N2 2.081(3) . ?
Pd1 N5 2.083(3) . ?
Pd1 P2 2.2626(11) . ?
Pd1 P1 2.2675(12) . ?
Pd2 N11 2.083(3) . ?
Pd2 N8 2.090(3) . ?
Pd2 P4 2.2679(11) . ?
Pd2 P3 2.2688(11) . ?
P1 N1 1.660(4) . ?
P1 C9 1.808(4) . ?
P1 C3 1.812(4) . ?
P2 N4 1.662(4) . ?
P2 C17 1.815(4) . ?
P2 C23 1.824(4) . ?
P3 N7 1.661(4) . ?
P3 C31 1.810(4) . ?
P3 C37 1.811(4) . ?
P4 N10 1.662(3) . ?
P4 C45 1.807(4) . ?
P4 C51 1.809(4) . ?
N1 C1 1.305(5) . ?
N2 C1 1.351(5) . ?
N2 N3 1.370(4) . ?
N3 C2 1.271(5) . ?
N4 C15 1.324(5) . ?
N5 C15 1.345(5) . ?
N5 N6 1.384(4) . ?
N6 C16 1.277(6) . ?
N7 C29 1.311(5) . ?
N8 C29 1.351(5) . ?
N8 N9 1.387(4) . ?
N9 C30 1.289(5) . ?
N10 C43 1.301(5) . ?
N11 C43 1.353(5) . ?
N11 N12 1.369(4) . ?
N12 C44 1.274(5) . ?
S1 C2 1.738(5) . ?
S1 C1 1.755(4) . ?
S2 C16 1.732(5) . ?
S2 C15 1.745(4) . ?
S3 C30 1.730(5) . ?
S3 C29 1.740(4) . ?
S4 C44 1.726(5) . ?
S4 C43 1.750(4) . ?
C3 C4 1.382(6) . ?
C3 C8 1.389(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.365(8) . ?
C6 C7 1.371(8) . ?
C7 C8 1.377(6) . ?
C9 C14 1.385(6) . ?
C9 C10 1.389(6) . ?
C10 C11 1.386(6) . ?
C11 C12 1.364(8) . ?
C12 C13 1.377(7) . ?
C13 C14 1.381(6) . ?
C17 C22 1.382(6) . ?
C17 C18 1.385(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.357(7) . ?
C20 C21 1.373(6) . ?
C21 C22 1.392(5) . ?
C23 C28 1.376(5) . ?
C23 C24 1.379(6) . ?
C24 C25 1.392(5) . ?
C25 C26 1.378(7) . ?
C26 C27 1.364(7) . ?
C27 C28 1.378(6) . ?
C31 C32 1.383(6) . ?
C31 C36 1.393(6) . ?
C32 C33 1.391(6) . ?
C33 C34 1.356(8) . ?
C34 C35 1.371(8) . ?
C35 C36 1.383(6) . ?
C37 C42 1.370(6) . ?
C37 C38 1.391(6) . ?
C38 C39 1.386(6) . ?
C39 C40 1.352(8) . ?
C40 C41 1.370(7) . ?
C41 C42 1.396(6) . ?
C45 C50 1.376(6) . ?
C45 C46 1.393(5) . ?
C46 C47 1.386(6) . ?
C47 C48 1.361(8) . ?
C48 C49 1.366(7) . ?
C49 C50 1.396(6) . ?
C51 C52 1.369(6) . ?
C51 C56 1.382(6) . ?
C52 C53 1.390(6) . ?
C53 C54 1.362(7) . ?
C54 C55 1.362(7) . ?
C55 C56 1.382(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347654
