#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:04:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178767 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/21/4102120.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_4102120
loop_
_publ_author_name
'Takeru Furuya'
'Diego Benitez'
'Ekaterina Tkatchouk'
'Alexandra E. Strom'
'Pingping Tang'
'William A. Goddard'
'Tobias Ritter'
_publ_section_title
;
 Mechanism of C-F Reductive Elimination from Palladium(IV) Fluorides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3793
_journal_page_last               3807
_journal_paper_doi               10.1021/ja909371t
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'chemical synthesis'
_chemical_formula_iupac
;
[Pd F (C17 H12 N3 O4 S) (C5 H5 N)] . (C H2 Cl2)
;
_chemical_formula_moiety
;
C22 H17 F N4 O4 Pd S, C H2 Cl2 
;
_chemical_formula_structural
;
(Pd F (C17 H12 N3 O4 S) (C5 H5 N)) (C H2 Cl2)
;
_chemical_formula_sum            'C23 H19 Cl2 F N4 O4 Pd S'
_chemical_formula_weight         643.78
_chemical_name_common            TPP-I-114
_chemical_name_systematic
; 
[(2-Nitrophenylsulfonyl)(2-(pyridine-2-yl)phenyl)amido](pyridine)
palladium(II) Fluoride Dichloromethane Solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                90.00
_cell_angle_beta                 101.9750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2325(5)
_cell_length_b                   11.9436(4)
_cell_length_c                   13.9760(5)
_cell_measurement_reflns_used    30889
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.26
_cell_volume                     2487.33(15)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction
;
SAINT V7.34A (Bruker AXS, 2006b), SADABS (Bruker AXS, 2004)
;
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXTL v6.12 (Bruker AXS, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95236
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         9929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0310P)²+1.0228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                8417
_reflns_number_total             9929
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            ja909371t_si_003.cif
_cod_data_source_block           compound_11
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4102120
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_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 0.269639(6) 0.989256(8) 0.217152(7) 0.02041(3) Uani 1 1 d . . .
F1 F 0.36411(6) 1.04582(7) 0.15133(7) 0.03088(18) Uani 1 1 d . . .
N1 N 0.33877(8) 0.84721(9) 0.25602(8) 0.0221(2) Uani 1 1 d . . .
C2 C 0.42893(9) 0.85444(12) 0.28082(11) 0.0274(3) Uani 1 1 d . . .
H2 H 0.4566 0.9257 0.2801 0.033 Uiso 1 1 calc R . .
C3 C 0.48232(10) 0.76156(14) 0.30716(12) 0.0332(3) Uani 1 1 d . . .
H3 H 0.5458 0.7686 0.3237 0.040 Uiso 1 1 calc R . .
C4 C 0.44214(11) 0.65821(14) 0.30907(12) 0.0350(3) Uani 1 1 d . . .
H4 H 0.4775 0.5930 0.3269 0.042 Uiso 1 1 calc R . .
C5 C 0.34965(11) 0.65102(12) 0.28467(12) 0.0306(3) Uani 1 1 d . . .
H5 H 0.3211 0.5806 0.2869 0.037 Uiso 1 1 calc R . .
C6 C 0.29779(9) 0.74650(10) 0.25669(10) 0.0227(2) Uani 1 1 d . . .
C7 C 0.19847(9) 0.73796(11) 0.22768(10) 0.0237(2) Uani 1 1 d . . .
C8 C 0.16080(11) 0.63793(12) 0.18560(12) 0.0336(3) Uani 1 1 d . . .
H8 H 0.1993 0.5797 0.1727 0.040 Uiso 1 1 calc R . .
C9 C 0.06903(12) 0.62203(15) 0.16240(13) 0.0410(4) Uani 1 1 d . . .
H9 H 0.0451 0.5532 0.1343 0.049 Uiso 1 1 calc R . .
C10 C 0.01217(11) 0.70583(15) 0.17992(13) 0.0387(4) Uani 1 1 d . . .
H10 H -0.0509 0.6944 0.1650 0.046 Uiso 1 1 calc R . .
C11 C 0.04722(10) 0.80714(13) 0.21944(11) 0.0307(3) Uani 1 1 d . . .
H11 H 0.0079 0.8654 0.2301 0.037 Uiso 1 1 calc R . .
C12 C 0.13975(9) 0.82377(11) 0.24349(9) 0.0227(2) Uani 1 1 d . . .
N13 N 0.17352(7) 0.92997(9) 0.28050(8) 0.02110(19) Uani 1 1 d . . .
S14 S 0.17390(2) 0.95794(3) 0.39271(2) 0.02268(6) Uani 1 1 d . . .
O14 O 0.20813(8) 1.06944(8) 0.41235(8) 0.0320(2) Uani 1 1 d . . .
O15 O 0.08867(7) 0.93038(10) 0.41550(8) 0.0327(2) Uani 1 1 d . . .
C17 C 0.25149(9) 0.86216(11) 0.46166(9) 0.0228(2) Uani 1 1 d . . .
C18 C 0.22271(10) 0.75172(12) 0.46790(10) 0.0276(3) Uani 1 1 d . . .
H18 H 0.1612 0.7335 0.4449 0.033 Uiso 1 1 calc R . .
C19 C 0.28276(11) 0.66873(12) 0.50718(11) 0.0319(3) Uani 1 1 d . . .
H19 H 0.2623 0.5941 0.5112 0.038 Uiso 1 1 calc R . .
C20 C 0.37255(11) 0.69392(13) 0.54061(11) 0.0333(3) Uani 1 1 d . . .
H20 H 0.4139 0.6360 0.5650 0.040 Uiso 1 1 calc R . .
C21 C 0.40242(11) 0.80326(14) 0.53862(11) 0.0320(3) Uani 1 1 d . . .
H21 H 0.4636 0.8215 0.5635 0.038 Uiso 1 1 calc R . .
C22 C 0.34127(9) 0.88559(11) 0.49958(10) 0.0254(2) Uani 1 1 d . . .
N23 N 0.37615(9) 1.00109(11) 0.50304(11) 0.0337(3) Uani 1 1 d . . .
O24 O 0.37468(11) 1.05465(13) 0.57676(11) 0.0553(4) Uani 1 1 d . . .
O25 O 0.40608(9) 1.03511(12) 0.43418(11) 0.0472(3) Uani 1 1 d . . .
N26 N 0.19564(9) 1.12636(10) 0.16921(9) 0.0280(2) Uani 1 1 d . . .
C27 C 0.10822(12) 1.11730(17) 0.12867(14) 0.0428(4) Uani 1 1 d . . .
H27 H 0.0790 1.0475 0.1315 0.051 Uiso 1 1 calc R . .
C28 C 0.05934(14) 1.2071(2) 0.08264(17) 0.0569(6) Uani 1 1 d . . .
H28 H -0.0025 1.1986 0.0538 0.068 Uiso 1 1 calc R . .
C29 C 0.10094(16) 1.30846(17) 0.07900(16) 0.0550(6) Uani 1 1 d . . .
H29 H 0.0686 1.3707 0.0471 0.066 Uiso 1 1 calc R . .
C30 C 0.18949(16) 1.31828(15) 0.12204(15) 0.0505(5) Uani 1 1 d . . .
H30 H 0.2193 1.3881 0.1218 0.061 Uiso 1 1 calc R . .
C31 C 0.23564(13) 1.22552(13) 0.16618(13) 0.0373(3) Uani 1 1 d . . .
H31 H 0.2976 1.2327 0.1952 0.045 Uiso 1 1 calc R . .
C1S C 0.30284(14) 0.32933(16) 0.44610(15) 0.0456(4) Uani 1 1 d . . .
H2S H 0.2946 0.2473 0.4497 0.055 Uiso 1 1 calc R . .
H1S H 0.3220 0.3580 0.5137 0.055 Uiso 1 1 calc R . .
Cl1S Cl 0.20043(4) 0.39214(6) 0.39038(5) 0.06175(15) Uani 1 1 d . . .
Cl2S Cl 0.38661(4) 0.35823(5) 0.37934(5) 0.05886(14) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Pd1 N13 178.59(4) . . ?
F1 Pd1 N1 91.32(4) . . ?
N13 Pd1 N1 88.40(4) . . ?
F1 Pd1 N26 88.78(4) . . ?
N13 Pd1 N26 91.41(5) . . ?
N1 Pd1 N26 175.88(5) . . ?
C2 N1 C6 120.07(12) . . ?
C2 N1 Pd1 117.64(9) . . ?
C6 N1 Pd1 122.28(9) . . ?
N1 C2 C3 122.00(14) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 119.01(14) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.96(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.47(14) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 119.47(13) . . ?
N1 C6 C7 120.20(11) . . ?
C5 C6 C7 120.34(12) . . ?
C8 C7 C12 117.94(13) . . ?
C8 C7 C6 118.57(13) . . ?
C12 C7 C6 123.45(11) . . ?
C9 C8 C7 121.50(15) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 120.08(15) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.93(15) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.38(15) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.15(12) . . ?
C11 C12 N13 119.03(12) . . ?
C7 C12 N13 120.78(12) . . ?
C12 N13 S14 117.94(9) . . ?
C12 N13 Pd1 113.48(8) . . ?
S14 N13 Pd1 120.48(6) . . ?
O14 S14 O15 118.61(7) . . ?
O14 S14 N13 107.94(6) . . ?
O15 S14 N13 110.43(6) . . ?
O14 S14 C17 108.60(7) . . ?
O15 S14 C17 105.18(7) . . ?
N13 S14 C17 105.27(6) . . ?
C22 C17 C18 117.57(12) . . ?
C22 C17 S14 124.64(10) . . ?
C18 C17 S14 117.32(10) . . ?
C19 C18 C17 120.71(14) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.29(14) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.27(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 118.69(14) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C17 122.38(13) . . ?
C21 C22 N23 116.25(13) . . ?
C17 C22 N23 121.35(12) . . ?
O24 N23 O25 124.74(15) . . ?
O24 N23 C22 116.70(15) . . ?
O25 N23 C22 118.53(14) . . ?
C31 N26 C27 118.56(14) . . ?
C31 N26 Pd1 120.11(11) . . ?
C27 N26 Pd1 120.79(11) . . ?
N26 C27 C28 121.68(19) . . ?
N26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 118.81(17) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 119.44(19) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
N26 C31 C30 121.99(18) . . ?
N26 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
Cl1S C1S Cl2S 110.76(11) . . ?
Cl1S C1S H2S 109.5 . . ?
Cl2S C1S H2S 109.5 . . ?
Cl1S C1S H1S 109.5 . . ?
Cl2S C1S H1S 109.5 . . ?
H2S C1S H1S 108.1 . . ?
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 F1 1.9806(9) . ?
Pd1 N13 1.9917(11) . ?
Pd1 N1 2.0112(11) . ?
Pd1 N26 2.0218(12) . ?
N1 C2 1.3476(18) . ?
N1 C6 1.3561(16) . ?
C2 C3 1.380(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3961(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4862(19) . ?
C7 C8 1.4008(19) . ?
C7 C12 1.4077(19) . ?
C8 C9 1.381(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3937(19) . ?
C11 H11 0.9500 . ?
C12 N13 1.4249(16) . ?
N13 S14 1.6023(11) . ?
S14 O14 1.4356(11) . ?
S14 O15 1.4377(11) . ?
S14 C17 1.7780(13) . ?
C17 C22 1.3888(19) . ?
C17 C18 1.3984(19) . ?
C18 C19 1.383(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 N23 1.4756(18) . ?
N23 O24 1.217(2) . ?
N23 O25 1.217(2) . ?
N26 C31 1.337(2) . ?
N26 C27 1.339(2) . ?
C27 C28 1.386(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.363(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C1S Cl1S 1.760(2) . ?
C1S Cl2S 1.764(2) . ?
C1S H2S 0.9900 . ?
C1S H1S 0.9900 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 Pd1 N1 C2 36.39(10) . . . . ?
N13 Pd1 N1 C2 -145.00(10) . . . . ?
F1 Pd1 N1 C6 -142.81(10) . . . . ?
N13 Pd1 N1 C6 35.81(11) . . . . ?
C6 N1 C2 C3 0.2(2) . . . . ?
Pd1 N1 C2 C3 -179.04(11) . . . . ?
N1 C2 C3 C4 -0.6(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C2 N1 C6 C5 1.0(2) . . . . ?
Pd1 N1 C6 C5 -179.84(10) . . . . ?
C2 N1 C6 C7 -178.91(12) . . . . ?
Pd1 N1 C6 C7 0.26(17) . . . . ?
C4 C5 C6 N1 -1.7(2) . . . . ?
C4 C5 C6 C7 178.20(14) . . . . ?
N1 C6 C7 C8 150.72(14) . . . . ?
C5 C6 C7 C8 -29.2(2) . . . . ?
N1 C6 C7 C12 -31.7(2) . . . . ?
C5 C6 C7 C12 148.40(14) . . . . ?
C12 C7 C8 C9 -1.6(2) . . . . ?
C6 C7 C8 C9 176.07(15) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C7 0.1(2) . . . . ?
C10 C11 C12 N13 177.69(14) . . . . ?
C8 C7 C12 C11 1.3(2) . . . . ?
C6 C7 C12 C11 -176.26(13) . . . . ?
C8 C7 C12 N13 -176.17(13) . . . . ?
C6 C7 C12 N13 6.2(2) . . . . ?
C11 C12 N13 S14 77.79(14) . . . . ?
C7 C12 N13 S14 -104.68(13) . . . . ?
C11 C12 N13 Pd1 -133.30(11) . . . . ?
C7 C12 N13 Pd1 44.23(14) . . . . ?
N1 Pd1 N13 C12 -56.02(9) . . . . ?
N26 Pd1 N13 C12 119.86(9) . . . . ?
N1 Pd1 N13 S14 92.02(7) . . . . ?
N26 Pd1 N13 S14 -92.10(7) . . . . ?
C12 N13 S14 O14 -178.41(10) . . . . ?
Pd1 N13 S14 O14 34.92(9) . . . . ?
C12 N13 S14 O15 -47.29(11) . . . . ?
Pd1 N13 S14 O15 166.04(7) . . . . ?
C12 N13 S14 C17 65.75(11) . . . . ?
Pd1 N13 S14 C17 -80.92(8) . . . . ?
O14 S14 C17 C22 -20.39(14) . . . . ?
O15 S14 C17 C22 -148.32(12) . . . . ?
N13 S14 C17 C22 95.00(13) . . . . ?
O14 S14 C17 C18 167.70(11) . . . . ?
O15 S14 C17 C18 39.76(13) . . . . ?
N13 S14 C17 C18 -76.91(12) . . . . ?
C22 C17 C18 C19 -2.4(2) . . . . ?
S14 C17 C18 C19 170.11(11) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C18 C19 C20 C21 2.6(2) . . . . ?
C19 C20 C21 C22 -2.2(2) . . . . ?
C20 C21 C22 C17 -0.6(2) . . . . ?
C20 C21 C22 N23 177.62(14) . . . . ?
C18 C17 C22 C21 2.8(2) . . . . ?
S14 C17 C22 C21 -169.05(12) . . . . ?
C18 C17 C22 N23 -175.30(13) . . . . ?
S14 C17 C22 N23 12.8(2) . . . . ?
C21 C22 N23 O24 -87.84(18) . . . . ?
C17 C22 N23 O24 90.41(18) . . . . ?
C21 C22 N23 O25 90.40(18) . . . . ?
C17 C22 N23 O25 -91.35(19) . . . . ?
F1 Pd1 N26 C31 -37.49(12) . . . . ?
N13 Pd1 N26 C31 143.91(12) . . . . ?
F1 Pd1 N26 C27 133.99(13) . . . . ?
N13 Pd1 N26 C27 -44.60(13) . . . . ?
C31 N26 C27 C28 1.1(3) . . . . ?
Pd1 N26 C27 C28 -170.47(16) . . . . ?
N26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C31 1.5(3) . . . . ?
C27 N26 C31 C30 -0.4(3) . . . . ?
Pd1 N26 C31 C30 171.30(14) . . . . ?
C29 C30 C31 N26 -1.0(3) . . . . ?
