#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/78/2207880.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_2207880
loop_
_publ_author_name
'Shaheen, Farkhanda'
'Najam-Ul-Haq, Muhammad'
'Badshah,  Amin'
'Wurst, Klaus'
'Ali, Saqib'
_publ_section_title
;Chloro(pyrimidine-2-thiolato-κ²N,S)(triphenylphosphine-κP)palladium(II)
 methanol hemisolvate
;
_journal_coeditor_code           SJ6164
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m138
_journal_page_last               m140
_journal_paper_doi               10.1107/S1600536805041681
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd (C4 H3 N2 S) Cl (C18 H15 P)], 0.5C H4 O'
_chemical_formula_moiety         'C22 H18 Cl N2 P Pd S, 0.5C H4 O'
_chemical_formula_sum            'C22.5 H20 Cl N2 O0.5 P Pd S'
_chemical_formula_weight         531.29
_chemical_melting_point          398
_chemical_name_systematic
;
Chloro(pyrimidine-2-thiolato-κ²N,S)(triphenylphosphine-\kP)palladium(II)
methanol solvate
;
_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                90.00
_cell_angle_beta                 102.6170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.1340(2)
_cell_length_b                   9.70200(10)
_cell_length_c                   29.0480(4)
_cell_measurement_reflns_used    26420
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     4437.14(10)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and SCALEPACK
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and 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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26420
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0326
_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)+(0.0217P)²+4.762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                8231
_reflns_number_total             9812
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj6164.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22.50 H20 Cl N2 O0.50 P Pd S'
_cod_database_code               2207880
_cod_database_fobs_code          2207880
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_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_type_symbol
Pd1 0.240964(11) 0.66465(2) 0.398828(7) 0.03162(6) Uani d . 1 Pd
Pd2 0.199587(12) 0.83808(2) 0.246817(7) 0.03306(6) Uani d . 1 Pd
S1 0.31967(4) 0.58844(8) 0.34683(3) 0.04655(18) Uani d . 1 S
S2 0.10400(4) 0.65839(8) 0.24137(3) 0.04725(18) Uani d . 1 S
P1 0.33454(4) 0.82233(7) 0.43539(2) 0.03084(14) Uani d . 1 P
P2 0.25733(4) 0.79040(7) 0.18507(2) 0.03063(14) Uani d . 1 P
Cl1 0.14491(5) 0.68449(9) 0.44749(3) 0.0582(2) Uani d . 1 Cl
Cl2 0.27507(5) 1.04153(7) 0.26184(3) 0.04819(17) Uani d . 1 Cl
N1 0.17786(13) 0.5047(2) 0.35862(8) 0.0359(5) Uani d . 1 N
N2 0.22709(15) 0.3745(2) 0.30065(9) 0.0441(6) Uani d . 1 N
N3 0.12661(15) 0.8617(3) 0.29720(8) 0.0430(6) Uani d . 1 N
N4 0.00779(16) 0.7263(3) 0.30479(12) 0.0673(8) Uani d . 1 N
C1 0.23438(16) 0.4739(3) 0.33231(10) 0.0374(6) Uani d . 1 C
C2 0.10702(17) 0.4311(3) 0.35238(11) 0.0450(7) Uani d . 1 C
H2 0.0667 0.4496 0.3705 0.054 Uiso calc . 1 H
C3 0.09274(19) 0.3273(3) 0.31920(12) 0.0519(8) Uani d . 1 C
H3 0.0425 0.2749 0.3138 0.062 Uiso calc . 1 H
C4 0.15472(19) 0.3032(3) 0.29433(11) 0.0489(7) Uani d . 1 C
H4 0.1456 0.2326 0.2716 0.059 Uiso calc . 1 H
C5 0.42434(16) 0.8379(2) 0.40719(9) 0.0340(5) Uani d . 1 C
C6 0.40771(17) 0.8749(3) 0.35961(10) 0.0400(6) Uani d . 1 C
H6 0.3521 0.8983 0.3441 0.048 Uiso calc . 1 H
C7 0.4722(2) 0.8775(3) 0.33511(11) 0.0490(7) Uani d . 1 C
H7 0.4604 0.9033 0.3031 0.059 Uiso calc . 1 H
C8 0.5531(2) 0.8426(3) 0.35745(13) 0.0559(9) Uani d . 1 C
H8 0.5967 0.8425 0.3406 0.067 Uiso calc . 1 H
C9 0.57100(18) 0.8072(3) 0.40484(13) 0.0536(8) Uani d . 1 C
H9 0.6269 0.7846 0.4201 0.064 Uiso calc . 1 H
C10 0.50693(17) 0.8050(3) 0.42981(11) 0.0410(6) Uani d . 1 C
H10 0.5194 0.7813 0.4620 0.049 Uiso calc . 1 H
C11 0.29712(17) 0.9976(3) 0.44036(9) 0.0371(6) Uani d . 1 C
C12 0.3377(2) 1.1097(3) 0.42695(14) 0.0606(9) Uani d . 1 C
H12 0.3853 1.0965 0.4137 0.073 Uiso calc . 1 H
C13 0.3095(3) 1.2425(3) 0.43262(15) 0.0720(11) Uani d . 1 C
H13 0.3386 1.3182 0.4236 0.086 Uiso calc . 1 H
C14 0.2403(2) 1.2640(3) 0.45110(13) 0.0622(9) Uani d . 1 C
H14 0.2212 1.3540 0.4549 0.075 Uiso calc . 1 H
C15 0.1988(3) 1.1532(4) 0.46412(16) 0.0740(11) Uani d . 1 C
H15 0.1507 1.1674 0.4768 0.089 Uiso calc . 1 H
C16 0.2264(2) 1.0204(3) 0.45894(14) 0.0613(9) Uani d . 1 C
H16 0.1969 0.9452 0.4681 0.074 Uiso calc . 1 H
C17 0.38092(15) 0.7669(3) 0.49519(9) 0.0325(5) Uani d . 1 C
C18 0.40159(19) 0.8585(3) 0.53233(10) 0.0445(7) Uani d . 1 C
H18 0.3871 0.9521 0.5276 0.053 Uiso calc . 1 H
C19 0.4437(2) 0.8127(4) 0.57652(11) 0.0535(8) Uani d . 1 C
H19 0.4574 0.8753 0.6018 0.064 Uiso calc . 1 H
C20 0.4653(2) 0.6773(4) 0.58341(11) 0.0545(8) Uani d . 1 C
H20 0.4948 0.6471 0.6132 0.065 Uiso calc . 1 H
C21 0.4441(2) 0.5849(3) 0.54702(12) 0.0537(8) Uani d . 1 C
H21 0.4587 0.4915 0.5521 0.064 Uiso calc . 1 H
C22 0.40118(19) 0.6287(3) 0.50283(10) 0.0430(6) Uani d . 1 C
H22 0.3859 0.5648 0.4781 0.052 Uiso calc . 1 H
C23 0.07384(17) 0.7542(3) 0.28565(11) 0.0461(7) Uani d . 1 C
C24 0.1146(2) 0.9486(4) 0.33024(11) 0.0575(8) Uani d . 1 C
H24 0.1516 1.0237 0.3388 0.069 Uiso calc . 1 H
C25 0.0481(3) 0.9292(5) 0.35205(13) 0.0720(11) Uani d . 1 C
H25 0.0381 0.9898 0.3755 0.086 Uiso calc . 1 H
C26 -0.0030(2) 0.8174(5) 0.33807(15) 0.0779(13) Uani d . 1 C
H26 -0.0489 0.8032 0.3527 0.094 Uiso calc . 1 H
C27 0.24255(15) 0.6118(3) 0.16526(10) 0.0355(6) Uani d . 1 C
C28 0.2221(2) 0.5751(3) 0.11794(11) 0.0557(8) Uani d . 1 C
H28 0.2147 0.6433 0.0944 0.067 Uiso calc . 1 H
C29 0.2125(2) 0.4364(4) 0.10564(13) 0.0666(10) Uani d . 1 C
H29 0.1983 0.4113 0.0736 0.080 Uiso calc . 1 H
C30 0.2235(2) 0.3358(3) 0.13968(15) 0.0595(9) Uani d . 1 C
H30 0.2169 0.2426 0.1309 0.071 Uiso calc . 1 H
C31 0.24404(19) 0.3711(3) 0.18638(13) 0.0501(8) Uani d . 1 C
H31 0.2522 0.3021 0.2097 0.060 Uiso calc . 1 H
C32 0.25279(17) 0.5088(3) 0.19923(10) 0.0400(6) Uani d . 1 C
H32 0.2658 0.5327 0.2314 0.048 Uiso calc . 1 H
C33 0.20889(16) 0.8957(3) 0.13472(9) 0.0353(6) Uani d . 1 C
C34 0.24838(18) 0.9160(3) 0.09736(10) 0.0480(7) Uani d . 1 C
H34 0.3028 0.8792 0.0988 0.058 Uiso calc . 1 H
C35 0.2083(2) 0.9901(4) 0.05790(11) 0.0577(8) Uani d . 1 C
H35 0.2354 1.0033 0.0327 0.069 Uiso calc . 1 H
C36 0.1289(2) 1.0442(4) 0.05577(11) 0.0567(8) Uani d . 1 C
H36 0.1012 1.0929 0.0288 0.068 Uiso calc . 1 H
C37 0.08991(19) 1.0274(3) 0.09281(12) 0.0544(8) Uani d . 1 C
H37 0.0360 1.0660 0.0913 0.065 Uiso calc . 1 H
C38 0.12933(17) 0.9540(3) 0.13243(10) 0.0439(7) Uani d . 1 C
H38 0.1023 0.9435 0.1578 0.053 Uiso calc . 1 H
C39 0.37140(15) 0.8203(2) 0.19397(8) 0.0302(5) Uani d . 1 C
C40 0.40287(17) 0.9534(3) 0.19145(9) 0.0369(6) Uani d . 1 C
H40 0.3650 1.0279 0.1841 0.044 Uiso calc . 1 H
C41 0.48946(17) 0.9761(3) 0.19975(10) 0.0389(6) Uani d . 1 C
H41 0.5102 1.0660 0.1976 0.047 Uiso calc . 1 H
C42 0.54576(16) 0.8679(3) 0.21116(10) 0.0403(6) Uani d . 1 C
H42 0.6046 0.8840 0.2170 0.048 Uiso calc . 1 H
C43 0.51539(16) 0.7363(3) 0.21387(10) 0.0411(6) Uani d . 1 C
H43 0.5536 0.6624 0.2216 0.049 Uiso calc . 1 H
C44 0.42877(16) 0.7120(3) 0.20532(10) 0.0375(6) Uani d . 1 C
H44 0.4086 0.6217 0.2072 0.045 Uiso calc . 1 H
O1 -0.0032(5) 0.8323(10) 0.4912(4) 0.211(4) Uani d P 0.75 O
O1A 0.0008(17) 0.934(3) 0.5445(14) 0.31(2) Uani d P 0.25 O
C45 0.0398(7) 0.8312(14) 0.5332(4) 0.259(7) Uani d . 1 C
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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_publ_flag
N1 Pd1 P1 166.81(6) y
N1 Pd1 S1 70.26(6) y
P1 Pd1 S1 96.84(2) y
N1 Pd1 Cl1 95.41(6) y
P1 Pd1 Cl1 97.16(3) y
S1 Pd1 Cl1 164.78(3) y
N1 Pd1 N3 80.66(7) ?
P1 Pd1 N3 101.18(4) ?
S1 Pd1 N3 83.77(4) ?
Cl1 Pd1 N3 99.31(4) ?
N3 Pd2 P2 169.30(7) y
N3 Pd2 S2 70.10(7) y
P2 Pd2 S2 100.22(3) y
N3 Pd2 Cl2 97.40(7) y
P2 Pd2 Cl2 91.91(3) y
S2 Pd2 Cl2 166.96(3) y
N3 Pd2 S1 79.19(6) ?
P2 Pd2 S1 103.83(2) ?
S2 Pd2 S1 78.49(2) ?
Cl2 Pd2 S1 103.38(2) ?
C1 S1 Pd1 81.03(9) y
C1 S1 Pd2 88.77(9) ?
Pd1 S1 Pd2 91.92(2) ?
C23 S2 Pd2 80.59(10) y
C17 P1 C5 104.65(12) ?
C17 P1 C11 105.99(12) ?
C5 P1 C11 105.58(12) ?
C17 P1 Pd1 110.14(8) ?
C5 P1 Pd1 111.26(8) ?
C11 P1 Pd1 118.24(9) ?
C33 P2 C39 105.56(12) ?
C33 P2 C27 106.07(12) ?
C39 P2 C27 104.69(11) ?
C33 P2 Pd2 110.32(9) ?
C39 P2 Pd2 115.87(8) ?
C27 P2 Pd2 113.55(9) ?
C2 N1 C1 118.3(2) ?
C2 N1 Pd1 141.6(2) ?
C1 N1 Pd1 100.12(16) y
C1 N2 C4 114.6(2) ?
C24 N3 C23 119.4(3) ?
C24 N3 Pd2 140.8(2) ?
C23 N3 Pd2 99.43(18) ?
C24 N3 Pd1 82.85(18) ?
C23 N3 Pd1 88.62(16) y
Pd2 N3 Pd1 104.27(8) ?
C23 N4 C26 113.9(3) ?
N2 C1 N1 126.1(2) y
N2 C1 S1 125.3(2) y
N1 C1 S1 108.54(19) y
N1 C2 C3 119.8(3) ?
N1 C2 H2 120.1 ?
C3 C2 H2 120.1 ?
C4 C3 C2 117.5(3) ?
C4 C3 H3 121.2 ?
C2 C3 H3 121.2 ?
N2 C4 C3 123.6(3) ?
N2 C4 H4 118.2 ?
C3 C4 H4 118.2 ?
C10 C5 C6 119.0(2) ?
C10 C5 P1 123.0(2) ?
C6 C5 P1 117.9(2) ?
C7 C6 C5 120.7(3) ?
C7 C6 H6 119.7 ?
C5 C6 H6 119.7 ?
C8 C7 C6 119.9(3) ?
C8 C7 H7 120.0 ?
C6 C7 H7 120.0 ?
C7 C8 C9 120.2(3) ?
C7 C8 H8 119.9 ?
C9 C8 H8 119.9 ?
C8 C9 C10 120.4(3) ?
C8 C9 H9 119.8 ?
C10 C9 H9 119.8 ?
C9 C10 C5 119.8(3) ?
C9 C10 H10 120.1 ?
C5 C10 H10 120.1 ?
C12 C11 C16 118.1(3) ?
C12 C11 P1 122.1(2) ?
C16 C11 P1 119.8(2) ?
C11 C12 C13 120.9(3) ?
C11 C12 H12 119.5 ?
C13 C12 H12 119.5 ?
C14 C13 C12 120.6(3) ?
C14 C13 H13 119.7 ?
C12 C13 H13 119.7 ?
C13 C14 C15 119.0(3) ?
C13 C14 H14 120.5 ?
C15 C14 H14 120.5 ?
C14 C15 C16 121.1(3) ?
C14 C15 H15 119.5 ?
C16 C15 H15 119.5 ?
C15 C16 C11 120.3(3) ?
C15 C16 H16 119.9 ?
C11 C16 H16 119.9 ?
C18 C17 C22 119.3(3) ?
C18 C17 P1 122.3(2) ?
C22 C17 P1 118.2(2) ?
C17 C18 C19 120.2(3) ?
C17 C18 H18 119.9 ?
C19 C18 H18 119.9 ?
C20 C19 C18 120.1(3) ?
C20 C19 H19 119.9 ?
C18 C19 H19 119.9 ?
C19 C20 C21 120.3(3) ?
C19 C20 H20 119.9 ?
C21 C20 H20 119.9 ?
C20 C21 C22 120.3(3) ?
C20 C21 H21 119.9 ?
C22 C21 H21 119.9 ?
C21 C22 C17 119.8(3) ?
C21 C22 H22 120.1 ?
C17 C22 H22 120.1 ?
N4 C23 N3 125.1(3) y
N4 C23 S2 125.3(3) y
N3 C23 S2 109.6(2) y
N3 C24 C25 120.0(4) ?
N3 C24 H24 120.0 ?
C25 C24 H24 120.0 ?
C26 C25 C24 116.9(4) ?
C26 C25 H25 121.5 ?
C24 C25 H25 121.5 ?
N4 C26 C25 124.6(3) ?
N4 C26 H26 117.7 ?
C25 C26 H26 117.7 ?
C28 C27 C32 119.0(3) ?
C28 C27 P2 122.8(2) ?
C32 C27 P2 118.2(2) ?
C27 C28 C29 119.4(3) ?
C27 C28 H28 120.3 ?
C29 C28 H28 120.3 ?
C30 C29 C28 120.8(3) ?
C30 C29 H29 119.6 ?
C28 C29 H29 119.6 ?
C31 C30 C29 120.1(3) ?
C31 C30 H30 119.9 ?
C29 C30 H30 119.9 ?
C30 C31 C32 119.7(3) ?
C30 C31 H31 120.1 ?
C32 C31 H31 120.1 ?
C31 C32 C27 120.9(3) ?
C31 C32 H32 119.6 ?
C27 C32 H32 119.6 ?
C34 C33 C38 118.8(2) ?
C34 C33 P2 121.3(2) ?
C38 C33 P2 119.9(2) ?
C33 C34 C35 120.6(3) ?
C33 C34 H34 119.7 ?
C35 C34 H34 119.7 ?
C36 C35 C34 119.8(3) ?
C36 C35 H35 120.1 ?
C34 C35 H35 120.1 ?
C37 C36 C35 120.2(3) ?
C37 C36 H36 119.9 ?
C35 C36 H36 119.9 ?
C36 C37 C38 120.5(3) ?
C36 C37 H37 119.7 ?
C38 C37 H37 119.7 ?
C37 C38 C33 120.0(3) ?
C37 C38 H38 120.0 ?
C33 C38 H38 120.0 ?
C44 C39 C40 118.7(2) ?
C44 C39 P2 120.79(19) ?
C40 C39 P2 120.44(18) ?
C41 C40 C39 120.3(2) ?
C41 C40 H40 119.9 ?
C39 C40 H40 119.9 ?
C42 C41 C40 120.5(2) ?
C42 C41 H41 119.8 ?
C40 C41 H41 119.8 ?
C43 C42 C41 119.7(2) ?
C43 C42 H42 120.1 ?
C41 C42 H42 120.1 ?
C42 C43 C44 120.4(2) ?
C42 C43 H43 119.8 ?
C44 C43 H43 119.8 ?
C43 C44 C39 120.5(2) ?
C43 C44 H44 119.8 ?
C39 C44 H44 119.8 ?
O1A C45 O1 93(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N1 2.071(2) y
Pd1 P1 2.2467(7) y
Pd1 S1 2.2975(7) y
Pd1 Cl1 2.3225(8) y
Pd1 N3 3.660(2) ?
Pd2 N3 2.082(2) y
Pd2 P2 2.2424(7) y
Pd2 S2 2.3100(7) y
Pd2 Cl2 2.3104(7) y
Pd2 S1 3.9498(9) ?
S1 C1 1.747(3) y
S2 C23 1.740(3) y
P1 C17 1.816(3) ?
P1 C5 1.820(3) ?
P1 C11 1.821(3) ?
P2 C33 1.815(3) ?
P2 C39 1.825(2) ?
P2 C27 1.825(3) ?
N1 C2 1.326(3) ?
N1 C1 1.345(3) y
N2 C1 1.320(3) y
N2 C4 1.335(4) ?
N3 C24 1.323(4) ?
N3 C23 1.342(4) y
N4 C23 1.333(4) y
N4 C26 1.349(5) ?
C2 C3 1.378(4) ?
C2 H2 0.9400 ?
C3 C4 1.375(5) ?
C3 H3 0.9400 ?
C4 H4 0.9400 ?
C5 C10 1.388(4) ?
C5 C6 1.396(4) ?
C6 C7 1.383(4) ?
C6 H6 0.9400 ?
C7 C8 1.367(5) ?
C7 H7 0.9400 ?
C8 C9 1.387(5) ?
C8 H8 0.9400 ?
C9 C10 1.387(4) ?
C9 H9 0.9400 ?
C10 H10 0.9400 ?
C11 C12 1.369(4) ?
C11 C16 1.383(4) ?
C12 C13 1.388(5) ?
C12 H12 0.9400 ?
C13 C14 1.356(5) ?
C13 H13 0.9400 ?
C14 C15 1.363(5) ?
C14 H14 0.9400 ?
C15 C16 1.382(5) ?
C15 H15 0.9400 ?
C16 H16 0.9400 ?
C17 C18 1.381(4) ?
C17 C22 1.387(4) ?
C18 C19 1.388(4) ?
C18 H18 0.9400 ?
C19 C20 1.363(5) ?
C19 H19 0.9400 ?
C20 C21 1.371(5) ?
C20 H20 0.9400 ?
C21 C22 1.385(4) ?
C21 H21 0.9400 ?
C22 H22 0.9400 ?
C24 C25 1.374(5) ?
C24 H24 0.9400 ?
C25 C26 1.369(6) ?
C25 H25 0.9400 ?
C26 H26 0.9400 ?
C27 C28 1.388(4) ?
C27 C32 1.389(4) ?
C28 C29 1.393(5) ?
C28 H28 0.9400 ?
C29 C30 1.373(5) ?
C29 H29 0.9400 ?
C30 C31 1.368(5) ?
C30 H30 0.9400 ?
C31 C32 1.386(4) ?
C31 H31 0.9400 ?
C32 H32 0.9400 ?
C33 C34 1.387(4) ?
C33 C38 1.391(4) ?
C34 C35 1.388(4) ?
C34 H34 0.9400 ?
C35 C36 1.373(5) ?
C35 H35 0.9400 ?
C36 C37 1.369(5) ?
C36 H36 0.9400 ?
C37 C38 1.384(4) ?
C37 H37 0.9400 ?
C38 H38 0.9400 ?
C39 C44 1.391(3) ?
C39 C40 1.396(3) ?
C40 C41 1.383(4) ?
C40 H40 0.9400 ?
C41 C42 1.381(4) ?
C41 H41 0.9400 ?
C42 C43 1.376(4) ?
C42 H42 0.9400 ?
C43 C44 1.385(4) ?
C43 H43 0.9400 ?
C44 H44 0.9400 ?
O1 C45 1.266(12) ?
O1A C45 1.26(2) ?
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
S1 Pd1 P1 C5 5.44(10)
S2 Pd2 P2 C27 -19.90(9)
