#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/68/2226852.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226852
loop_
_publ_author_name
'Adrian, Rafael A.'
'Gonzalez, David M.'
'Tiekink, Edward R. T.'
'Walmsley, Judith A.'
_publ_section_title
;
 Tetrakis(4-cyanopyridine)palladium(II) bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           EZ2223
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m957
_journal_page_last               m958
_journal_paper_doi               10.1107/S1600536810027704
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C6 H4 N2)4] (C F3 O3 S)2'
_chemical_formula_moiety         'C24 H16 N8 Pd 2+, 2(C F3 O3 S -)'
_chemical_formula_sum            'C26 H16 F6 N8 O6 Pd S2'
_chemical_formula_weight         820.99
_chemical_name_systematic
;
Tetrakis(4-cyanopyridine)palladium(II) bis(trifluoromethanesulfonate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 114.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.550(4)
_cell_length_b                   9.2993(19)
_cell_length_c                   20.688(4)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.4
_cell_volume                     3246.1(14)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku AFC12Κ/SATURN724'
_diffrn_measurement_method       ω
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12799
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.048
_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)+(0.0534P)²+6.3187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                5000
_reflns_number_total             5478
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ez2223.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226852
_cod_database_fobs_code          2226852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.254695(18) 0.02757(4) 0.766848(17) 0.02851(14) Uani d . 1 . .
S S1 0.39867(7) 0.39076(14) 0.77597(7) 0.0421(3) Uani d . 1 . .
S S2 0.11861(7) 0.66442(14) 0.77812(7) 0.0384(3) Uani d . 1 . .
F F1 0.3763(3) 0.3677(5) 0.6440(2) 0.0951(14) Uani d . 1 . .
F F2 0.4595(3) 0.5294(4) 0.7007(3) 0.0944(14) Uani d . 1 . .
F F3 0.4938(3) 0.3095(5) 0.7191(2) 0.0874(13) Uani d . 1 . .
F F4 -0.03138(19) 0.7372(4) 0.7237(2) 0.0733(10) Uani d . 1 . .
F F5 -0.0103(2) 0.5195(4) 0.7061(3) 0.0954(15) Uani d . 1 . .
F F6 0.0144(2) 0.6830(5) 0.64715(19) 0.0856(12) Uani d . 1 . .
O O1 0.3355(2) 0.4938(4) 0.7542(2) 0.0559(10) Uani d . 1 . .
O O2 0.3714(2) 0.2450(4) 0.7711(2) 0.0571(10) Uani d . 1 . .
O O3 0.4674(2) 0.4248(5) 0.8390(2) 0.0701(13) Uani d . 1 . .
O O4 0.1119(2) 0.6364(5) 0.8435(2) 0.0661(12) Uani d . 1 . .
O O5 0.1394(2) 0.8100(4) 0.7697(2) 0.0499(9) Uani d . 1 . .
O O6 0.1616(2) 0.5589(4) 0.7574(2) 0.0545(10) Uani d . 1 . .
N N1 0.3470(2) -0.0809(4) 0.84066(18) 0.0300(8) Uani d . 1 . .
N N2 0.5954(3) -0.3914(7) 1.0098(3) 0.0771(17) Uani d . 1 . .
N N3 0.2329(2) 0.1341(4) 0.84253(19) 0.0306(8) Uani d . 1 . .
N N4 0.1540(3) 0.4235(6) 1.0271(3) 0.0672(14) Uani d . 1 . .
N N5 0.1614(2) 0.1304(4) 0.69095(19) 0.0316(8) Uani d . 1 . .
N N6 -0.0892(3) 0.4022(6) 0.4987(3) 0.0653(14) Uani d . 1 . .
N N7 0.2771(2) -0.0774(4) 0.69126(19) 0.0318(8) Uani d . 1 . .
N N8 0.3503(3) -0.3732(6) 0.5062(2) 0.0570(12) Uani d . 1 . .
C C1 0.3401(3) -0.2230(5) 0.8488(2) 0.0354(10) Uani d . 1 . .
H H1 0.2905 -0.2682 0.8230 0.042 Uiso calc R 1 . .
C C2 0.4029(3) -0.3051(5) 0.8936(2) 0.0392(11) Uani d . 1 . .
H H2 0.3966 -0.4052 0.8988 0.047 Uiso calc R 1 . .
C C3 0.4752(3) -0.2391(6) 0.9307(2) 0.0380(11) Uani d . 1 . .
C C4 0.4820(3) -0.0920(6) 0.9233(2) 0.0405(11) Uani d . 1 . .
H H4 0.5310 -0.0444 0.9490 0.049 Uiso calc R 1 . .
C C5 0.4169(3) -0.0165(5) 0.8782(2) 0.0349(10) Uani d . 1 . .
H H5 0.4215 0.0843 0.8735 0.042 Uiso calc R 1 . .
C C6 0.5424(3) -0.3230(6) 0.9757(3) 0.0501(13) Uani d . 1 . .
C C7 0.2062(3) 0.0623(6) 0.8847(2) 0.0399(11) Uani d . 1 . .
H H7 0.2007 -0.0392 0.8804 0.048 Uiso calc R 1 . .
C C8 0.1865(3) 0.1317(6) 0.9340(3) 0.0437(12) Uani d . 1 . .
H H8 0.1679 0.0793 0.9634 0.052 Uiso calc R 1 . .
C C9 0.1945(3) 0.2796(5) 0.9396(2) 0.0360(11) Uani d . 1 . .
C C10 0.2225(3) 0.3537(5) 0.8974(2) 0.0374(11) Uani d . 1 . .
H H10 0.2288 0.4552 0.9011 0.045 Uiso calc R 1 . .
C C11 0.2414(3) 0.2758(5) 0.8491(2) 0.0364(11) Uani d . 1 . .
H H11 0.2610 0.3258 0.8197 0.044 Uiso calc R 1 . .
C C12 0.1719(3) 0.3602(6) 0.9892(3) 0.0493(13) Uani d . 1 . .
C C13 0.0912(3) 0.0632(6) 0.6598(3) 0.0390(11) Uani d . 1 . .
H H13 0.0869 -0.0332 0.6731 0.047 Uiso calc R 1 . .
C C14 0.0258(3) 0.1282(6) 0.6098(3) 0.0419(12) Uani d . 1 . .
H H14 -0.0230 0.0779 0.5882 0.050 Uiso calc R 1 . .
C C15 0.0324(3) 0.2699(6) 0.5912(2) 0.0424(12) Uani d . 1 . .
C C16 0.1042(3) 0.3394(6) 0.6227(3) 0.0460(12) Uani d . 1 . .
H H16 0.1096 0.4360 0.6105 0.055 Uiso calc R 1 . .
C C17 0.1682(3) 0.2669(5) 0.6723(2) 0.0406(11) Uani d . 1 . .
H H17 0.2179 0.3142 0.6938 0.049 Uiso calc R 1 . .
C C18 -0.0355(3) 0.3426(6) 0.5394(3) 0.0514(14) Uani d . 1 . .
C C19 0.2442(3) -0.2063(5) 0.6675(2) 0.0383(11) Uani d . 1 . .
H H19 0.2079 -0.2450 0.6845 0.046 Uiso calc R 1 . .
C C20 0.2615(3) -0.2836(6) 0.6192(3) 0.0425(12) Uani d . 1 . .
H H20 0.2377 -0.3746 0.6028 0.051 Uiso calc R 1 . .
C C21 0.3145(3) -0.2260(5) 0.5948(2) 0.0370(11) Uani d . 1 . .
C C22 0.3479(3) -0.0935(6) 0.6189(3) 0.0453(12) Uani d . 1 . .
H H22 0.3839 -0.0519 0.6024 0.054 Uiso calc R 1 . .
C C23 0.3278(3) -0.0227(6) 0.6675(3) 0.0426(12) Uani d . 1 . .
H H23 0.3509 0.0684 0.6847 0.051 Uiso calc R 1 . .
C C24 0.3344(3) -0.3078(6) 0.5450(3) 0.0462(13) Uani d . 1 . .
C C25 0.4345(4) 0.4002(7) 0.7071(4) 0.0596(16) Uani d . 1 . .
C C26 0.0176(3) 0.6496(6) 0.7111(3) 0.0548(14) Uani d . 1 . .
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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Pd N7 . . 87.80(14) ?
N1 Pd N5 . . 178.15(15) ?
N7 Pd N5 . . 90.70(14) ?
N1 Pd N3 . . 92.21(14) ?
N7 Pd N3 . . 179.53(15) ?
N5 Pd N3 . . 89.29(14) ?
O3 S1 O1 . . 116.1(3) ?
O3 S1 O2 . . 115.4(3) ?
O1 S1 O2 . . 113.0(2) ?
O3 S1 C25 . . 103.2(3) ?
O1 S1 C25 . . 103.9(3) ?
O2 S1 C25 . . 102.9(3) ?
O4 S2 O5 . . 114.7(3) ?
O4 S2 O6 . . 115.7(3) ?
O5 S2 O6 . . 113.4(2) ?
O4 S2 C26 . . 103.9(3) ?
O5 S2 C26 . . 102.8(2) ?
O6 S2 C26 . . 104.2(3) ?
C5 N1 C1 . . 119.0(4) ?
C5 N1 Pd . . 121.6(3) ?
C1 N1 Pd . . 119.3(3) ?
C11 N3 C7 . . 119.1(4) ?
C11 N3 Pd . . 120.7(3) ?
C7 N3 Pd . . 120.2(3) ?
C13 N5 C17 . . 119.2(4) ?
C13 N5 Pd . . 119.8(3) ?
C17 N5 Pd . . 121.0(3) ?
C23 N7 C19 . . 119.3(4) ?
C23 N7 Pd . . 120.2(3) ?
C19 N7 Pd . . 120.4(3) ?
N1 C1 C2 . . 122.0(4) ?
N1 C1 H1 . . 119.0 ?
C2 C1 H1 . . 119.0 ?
C1 C2 C3 . . 118.8(5) ?
C1 C2 H2 . . 120.6 ?
C3 C2 H2 . . 120.6 ?
C2 C3 C4 . . 119.2(4) ?
C2 C3 C6 . . 120.0(5) ?
C4 C3 C6 . . 120.8(5) ?
C5 C4 C3 . . 119.0(5) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
N1 C5 C4 . . 122.0(5) ?
N1 C5 H5 . . 119.0 ?
C4 C5 H5 . . 119.0 ?
N2 C6 C3 . . 178.1(7) ?
N3 C7 C8 . . 121.9(5) ?
N3 C7 H7 . . 119.0 ?
C8 C7 H7 . . 119.0 ?
C7 C8 C9 . . 118.5(5) ?
C7 C8 H8 . . 120.8 ?
C9 C8 H8 . . 120.8 ?
C10 C9 C8 . . 120.1(4) ?
C10 C9 C12 . . 118.8(5) ?
C8 C9 C12 . . 121.1(4) ?
C9 C10 C11 . . 118.0(5) ?
C9 C10 H10 . . 121.0 ?
C11 C10 H10 . . 121.0 ?
N3 C11 C10 . . 122.4(4) ?
N3 C11 H11 . . 118.8 ?
C10 C11 H11 . . 118.8 ?
N4 C12 C9 . . 179.4(7) ?
N5 C13 C14 . . 122.4(5) ?
N5 C13 H13 . . 118.8 ?
C14 C13 H13 . . 118.8 ?
C13 C14 C15 . . 118.5(5) ?
C13 C14 H14 . . 120.8 ?
C15 C14 H14 . . 120.8 ?
C16 C15 C14 . . 119.4(5) ?
C16 C15 C18 . . 120.5(5) ?
C14 C15 C18 . . 120.1(5) ?
C15 C16 C17 . . 119.2(5) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
N5 C17 C16 . . 121.3(5) ?
N5 C17 H17 . . 119.4 ?
C16 C17 H17 . . 119.4 ?
N6 C18 C15 . . 179.0(6) ?
N7 C19 C20 . . 121.7(4) ?
N7 C19 H19 . . 119.1 ?
C20 C19 H19 . . 119.1 ?
C19 C20 C21 . . 118.6(5) ?
C19 C20 H20 . . 120.7 ?
C21 C20 H20 . . 120.7 ?
C22 C21 C20 . . 119.7(4) ?
C22 C21 C24 . . 121.3(5) ?
C20 C21 C24 . . 119.1(5) ?
C21 C22 C23 . . 118.3(5) ?
C21 C22 H22 . . 120.8 ?
C23 C22 H22 . . 120.8 ?
N7 C23 C22 . . 122.3(5) ?
N7 C23 H23 . . 118.8 ?
C22 C23 H23 . . 118.8 ?
N8 C24 C21 . . 179.4(6) ?
F2 C25 F3 . . 107.5(5) ?
F2 C25 F1 . . 106.5(6) ?
F3 C25 F1 . . 108.1(5) ?
F2 C25 S1 . . 112.5(4) ?
F3 C25 S1 . . 111.7(4) ?
F1 C25 S1 . . 110.2(4) ?
F5 C26 F4 . . 107.6(5) ?
F5 C26 F6 . . 106.6(5) ?
F4 C26 F6 . . 107.5(5) ?
F5 C26 S2 . . 112.4(4) ?
F4 C26 S2 . . 112.2(4) ?
F6 C26 S2 . . 110.3(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd N1 . 2.027(4) y
Pd N3 . 2.031(4) y
Pd N5 . 2.029(4) y
Pd N7 . 2.027(4) y
S1 O3 . 1.430(4) ?
S1 O1 . 1.434(4) ?
S1 O2 . 1.435(4) ?
S1 C25 . 1.808(6) ?
S2 O4 . 1.433(4) ?
S2 O5 . 1.438(4) ?
S2 O6 . 1.439(4) ?
S2 C26 . 1.815(6) ?
F1 C25 . 1.338(8) ?
F2 C25 . 1.313(7) ?
F3 C25 . 1.325(7) ?
F4 C26 . 1.325(7) ?
F5 C26 . 1.304(7) ?
F6 C26 . 1.335(7) ?
N1 C5 . 1.344(6) ?
N1 C1 . 1.345(6) ?
N2 C6 . 1.137(7) ?
N3 C11 . 1.327(6) ?
N3 C7 . 1.346(6) ?
N4 C12 . 1.135(7) ?
N5 C13 . 1.343(6) ?
N5 C17 . 1.347(6) ?
N6 C18 . 1.146(7) ?
N7 C23 . 1.330(6) ?
N7 C19 . 1.342(6) ?
N8 C24 . 1.140(6) ?
C1 C2 . 1.379(6) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.380(7) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.388(7) ?
C3 C6 . 1.437(7) ?
C4 C5 . 1.373(7) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C7 C8 . 1.377(7) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.383(7) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.372(7) ?
C9 C12 . 1.465(7) ?
C10 C11 . 1.392(6) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C13 C14 . 1.366(7) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.393(7) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.377(7) ?
C15 C18 . 1.439(7) ?
C16 C17 . 1.379(7) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C19 C20 . 1.373(7) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.385(7) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.376(7) ?
C21 C24 . 1.447(7) ?
C22 C23 . 1.377(7) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C4 H4 N8 2_656 0.95 2.56 3.489(8) 166
C5 H5 O2 1_555 0.95 2.44 3.159(6) 132
C7 H7 O5 1_545 0.95 2.52 3.202(6) 129
C8 H8 N6 2_546 0.95 2.53 3.441(8) 160
C13 H13 O5 1_545 0.95 2.33 3.134(7) 141
C16 H16 N6 3_566 0.95 2.61 3.403(8) 142
C22 H22 O3 2_646 0.95 2.52 3.170(7) 126
C23 H23 O2 1_555 0.95 2.34 3.163(7) 145
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N7 Pd N1 C5 . . . . 105.2(3) ?
N3 Pd N1 C5 . . . . -74.3(3) ?
N7 Pd N1 C1 . . . . -70.1(3) ?
N3 Pd N1 C1 . . . . 110.4(3) ?
N1 Pd N3 C11 . . . . 115.5(4) ?
N5 Pd N3 C11 . . . . -65.6(4) ?
N1 Pd N3 C7 . . . . -67.5(3) ?
N5 Pd N3 C7 . . . . 111.5(3) ?
N7 Pd N5 C13 . . . . 81.3(3) ?
N3 Pd N5 C13 . . . . -99.2(3) ?
N7 Pd N5 C17 . . . . -100.3(4) ?
N3 Pd N5 C17 . . . . 79.2(4) ?
N1 Pd N7 C23 . . . . -88.8(4) ?
N5 Pd N7 C23 . . . . 92.3(4) ?
N1 Pd N7 C19 . . . . 87.7(4) ?
N5 Pd N7 C19 . . . . -91.3(4) ?
C5 N1 C1 C2 . . . . -1.2(7) ?
Pd N1 C1 C2 . . . . 174.3(3) ?
N1 C1 C2 C3 . . . . -0.5(7) ?
C1 C2 C3 C4 . . . . 1.6(7) ?
C1 C2 C3 C6 . . . . -177.7(5) ?
C2 C3 C4 C5 . . . . -1.1(7) ?
C6 C3 C4 C5 . . . . 178.2(4) ?
C1 N1 C5 C4 . . . . 1.7(7) ?
Pd N1 C5 C4 . . . . -173.6(3) ?
C3 C4 C5 N1 . . . . -0.6(7) ?
C11 N3 C7 C8 . . . . 0.7(7) ?
Pd N3 C7 C8 . . . . -176.3(4) ?
N3 C7 C8 C9 . . . . 0.2(7) ?
C7 C8 C9 C10 . . . . -0.9(7) ?
C7 C8 C9 C12 . . . . 177.8(5) ?
C8 C9 C10 C11 . . . . 0.6(7) ?
C12 C9 C10 C11 . . . . -178.0(4) ?
C7 N3 C11 C10 . . . . -1.0(7) ?
Pd N3 C11 C10 . . . . 176.1(3) ?
C9 C10 C11 N3 . . . . 0.3(7) ?
C17 N5 C13 C14 . . . . -0.2(7) ?
Pd N5 C13 C14 . . . . 178.3(4) ?
N5 C13 C14 C15 . . . . -0.7(7) ?
C13 C14 C15 C16 . . . . 0.9(7) ?
C13 C14 C15 C18 . . . . -179.2(5) ?
C14 C15 C16 C17 . . . . -0.2(7) ?
C18 C15 C16 C17 . . . . 179.9(5) ?
C13 N5 C17 C16 . . . . 0.9(7) ?
Pd N5 C17 C16 . . . . -177.5(4) ?
C15 C16 C17 N5 . . . . -0.7(8) ?
C23 N7 C19 C20 . . . . 0.1(7) ?
Pd N7 C19 C20 . . . . -176.4(4) ?
N7 C19 C20 C21 . . . . 0.0(7) ?
C19 C20 C21 C22 . . . . -0.4(7) ?
C19 C20 C21 C24 . . . . 178.8(5) ?
C20 C21 C22 C23 . . . . 0.7(7) ?
C24 C21 C22 C23 . . . . -178.5(5) ?
C19 N7 C23 C22 . . . . 0.2(7) ?
Pd N7 C23 C22 . . . . 176.7(4) ?
C21 C22 C23 N7 . . . . -0.6(8) ?
O3 S1 C25 F2 . . . . -62.4(6) ?
O1 S1 C25 F2 . . . . 59.2(6) ?
O2 S1 C25 F2 . . . . 177.3(5) ?
O3 S1 C25 F3 . . . . 58.7(5) ?
O1 S1 C25 F3 . . . . -179.7(4) ?
O2 S1 C25 F3 . . . . -61.6(5) ?
O3 S1 C25 F1 . . . . 178.8(4) ?
O1 S1 C25 F1 . . . . -59.5(5) ?
O2 S1 C25 F1 . . . . 58.5(5) ?
O4 S2 C26 F5 . . . . -65.3(5) ?
O5 S2 C26 F5 . . . . 174.8(5) ?
O6 S2 C26 F5 . . . . 56.3(5) ?
O4 S2 C26 F4 . . . . 56.1(5) ?
O5 S2 C26 F4 . . . . -63.8(5) ?
O6 S2 C26 F4 . . . . 177.7(4) ?
O4 S2 C26 F6 . . . . 175.9(4) ?
O5 S2 C26 F6 . . . . 56.0(5) ?
O6 S2 C26 F6 . . . . -62.5(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079295
