#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305999.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_4305999
loop_
_publ_author_name
'Roberto Pattacini'
'Günter Margraf'
'Abdelatif Messaoudi'
'Nicola Oberbeckmann-Winter'
'Pierre Braunstein'
_publ_contact_author_address
;Laboratoire de Chimie de Coordination
CNRS-Université Louis Pasteur
Institut Le Bel - 4 rue Blaise Pascal
67070 Strasbourg Cedex - France
;
_publ_contact_author_email       braunst@chimie.u-strasbg.fr
_publ_contact_author_fax         +33(0)390241322
_publ_contact_author_name        'Dr. Pierre Braunstein'
_publ_contact_author_phone       +33(0)390241308
_publ_section_title
;
Formation of P-C Bonds under Unexpectedly Mild Conditions. Phosphoryl
Migration and Metal Coordination of Diphenylphosphinomethyl-oxazolines and
-thiazolines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9886
_journal_page_last               9897
_journal_paper_doi               10.1021/ic800934h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C34 H39 Cl N3 P Pd2 S, 2.5(C6 H6)'
_chemical_formula_sum            'C49 H54 Cl N3 P Pd2 S'
_chemical_formula_weight         996.23
_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                101.480(1)
_cell_angle_beta                 104.670(1)
_cell_angle_gamma                107.820(1)
_cell_formula_units_Z            2
_cell_length_a                   11.3550(1)
_cell_length_b                   13.7550(2)
_cell_length_c                   16.4870(2)
_cell_measurement_reflns_used    12876
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      0.998
_cell_volume                     2262.18(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20839
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         13105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0408
_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)+(0.0343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                9381
_reflns_number_total             13105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800934h_si_001_8.cif
_cod_data_source_block           Compound10
_cod_database_code               4305999
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
Pd2 Pd 0.305381(18) 0.717033(15) 0.305927(13) 0.02026(6) Uani 1 1 d . . .
Pd1 Pd 0.134071(18) 0.916977(15) 0.408538(13) 0.02028(6) Uani 1 1 d . . .
P1 P 0.05212(6) 0.74220(5) 0.33768(4) 0.01901(14) Uani 1 1 d . . .
N2 N 0.2316(2) 1.08871(17) 0.46522(15) 0.0264(5) Uani 1 1 d . . .
N1 N 0.2511(2) 0.86646(17) 0.50200(14) 0.0222(5) Uani 1 1 d . . .
N3 N 0.3894(2) 0.69995(17) 0.20338(15) 0.0249(5) Uani 1 1 d . . .
Cl1 Cl 0.34699(6) 0.90420(5) 0.32173(5) 0.02820(15) Uani 1 1 d . . .
S1 S 0.33595(7) 0.72788(6) 0.55729(5) 0.03447(18) Uani 1 1 d . . .
C1 C 0.3173(3) 0.9182(3) 0.5968(2) 0.0452(8) Uani 1 1 d . . .
H1A H 0.2544 0.9357 0.6232 0.054 Uiso 1 1 calc R . .
H1B H 0.3903 0.9861 0.6069 0.054 Uiso 1 1 calc R . .
C2 C 0.3698(4) 0.8484(3) 0.6402(2) 0.0528(9) Uani 1 1 d . . .
H2A H 0.3275 0.8314 0.6840 0.063 Uiso 1 1 calc R . .
H2B H 0.4657 0.8852 0.6709 0.063 Uiso 1 1 calc R . .
C3 C 0.2542(2) 0.7731(2) 0.47554(17) 0.0204(5) Uani 1 1 d . . .
C4 C 0.1877(2) 0.7032(2) 0.38478(17) 0.0211(5) Uani 1 1 d . . .
H4 H 0.1520 0.6271 0.3847 0.025 Uiso 1 1 calc R . .
C5 C 0.0091(3) 0.9595(2) 0.32679(18) 0.0251(6) Uani 1 1 d . . .
C6 C -0.1216(3) 0.9009(2) 0.27293(19) 0.0278(6) Uani 1 1 d . . .
H6 H -0.1605 0.8273 0.2681 0.033 Uiso 1 1 calc R . .
C7 C -0.1951(3) 0.9482(3) 0.2265(2) 0.0354(7) Uani 1 1 d . . .
H7 H -0.2837 0.9068 0.1904 0.042 Uiso 1 1 calc R . .
C8 C -0.1408(3) 1.0553(3) 0.2322(2) 0.0412(8) Uani 1 1 d . . .
H8 H -0.1914 1.0873 0.1998 0.049 Uiso 1 1 calc R . .
C9 C -0.0122(3) 1.1150(3) 0.2854(2) 0.0433(8) Uani 1 1 d . . .
H9 H 0.0256 1.1887 0.2903 0.052 Uiso 1 1 calc R . .
C10 C 0.0624(3) 1.0676(2) 0.33188(19) 0.0305(7) Uani 1 1 d . . .
C11 C 0.2019(3) 1.1280(2) 0.3878(2) 0.0344(7) Uani 1 1 d . . .
H11A H 0.2186 1.2053 0.4076 0.041 Uiso 1 1 calc R . .
H11B H 0.2596 1.1182 0.3535 0.041 Uiso 1 1 calc R . .
C12 C 0.1748(3) 1.1297(2) 0.5298(2) 0.0381(7) Uani 1 1 d . . .
H12A H 0.1873 1.0975 0.5777 0.057 Uiso 1 1 calc R . .
H12B H 0.0807 1.1109 0.5007 0.057 Uiso 1 1 calc R . .
H12C H 0.2189 1.2077 0.5537 0.057 Uiso 1 1 calc R . .
C13 C 0.3762(3) 1.1284(2) 0.5072(2) 0.0350(7) Uani 1 1 d . . .
H13A H 0.4142 1.2055 0.5155 0.052 Uiso 1 1 calc R . .
H13B H 0.4128 1.0910 0.4694 0.052 Uiso 1 1 calc R . .
H13C H 0.3972 1.1151 0.5643 0.052 Uiso 1 1 calc R . .
C14 C -0.0866(2) 0.65918(19) 0.36210(17) 0.0212(5) Uani 1 1 d . . .
C15 C -0.2144(3) 0.6153(2) 0.30402(19) 0.0263(6) Uani 1 1 d . . .
H15 H -0.2324 0.6255 0.2475 0.032 Uiso 1 1 calc R . .
C16 C -0.3170(3) 0.5561(2) 0.3275(2) 0.0332(7) Uani 1 1 d . . .
H16 H -0.4042 0.5261 0.2870 0.040 Uiso 1 1 calc R . .
C17 C -0.2923(3) 0.5412(2) 0.4094(2) 0.0362(8) Uani 1 1 d . . .
H17 H -0.3623 0.5015 0.4257 0.043 Uiso 1 1 calc R . .
C18 C -0.1659(3) 0.5840(2) 0.4673(2) 0.0390(8) Uani 1 1 d . . .
H18 H -0.1487 0.5732 0.5235 0.047 Uiso 1 1 calc R . .
C19 C -0.0635(3) 0.6424(2) 0.44483(19) 0.0310(7) Uani 1 1 d . . .
H19 H 0.0234 0.6716 0.4858 0.037 Uiso 1 1 calc R . .
C20 C 0.0067(2) 0.6965(2) 0.21849(17) 0.0214(5) Uani 1 1 d . . .
C21 C 0.0293(2) 0.7711(2) 0.17233(18) 0.0250(6) Uani 1 1 d . . .
H21 H 0.0641 0.8455 0.2028 0.030 Uiso 1 1 calc R . .
C22 C 0.0010(3) 0.7369(2) 0.08183(19) 0.0289(6) Uani 1 1 d . . .
H22 H 0.0155 0.7879 0.0505 0.035 Uiso 1 1 calc R . .
C23 C -0.0482(3) 0.6289(2) 0.03743(19) 0.0316(6) Uani 1 1 d . . .
H23 H -0.0676 0.6057 -0.0244 0.038 Uiso 1 1 calc R . .
C24 C -0.0690(3) 0.5546(2) 0.08296(19) 0.0303(6) Uani 1 1 d . . .
H24 H -0.1020 0.4803 0.0525 0.036 Uiso 1 1 calc R . .
C25 C -0.0418(3) 0.5884(2) 0.17280(18) 0.0257(6) Uani 1 1 d . . .
H25 H -0.0566 0.5369 0.2037 0.031 Uiso 1 1 calc R . .
C26 C 0.3036(2) 0.5702(2) 0.29689(19) 0.0254(6) Uani 1 1 d . . .
C27 C 0.3070(3) 0.5170(2) 0.3603(2) 0.0315(7) Uani 1 1 d . . .
H27 H 0.3018 0.5491 0.4152 0.038 Uiso 1 1 calc R . .
C28 C 0.3180(3) 0.4177(2) 0.3447(2) 0.0408(8) Uani 1 1 d . . .
H28 H 0.3225 0.3839 0.3898 0.049 Uiso 1 1 calc R . .
C29 C 0.3224(3) 0.3672(2) 0.2649(3) 0.0452(9) Uani 1 1 d . . .
H29 H 0.3259 0.2978 0.2539 0.054 Uiso 1 1 calc R . .
C30 C 0.3217(3) 0.4196(2) 0.2009(2) 0.0396(8) Uani 1 1 d . . .
H30 H 0.3264 0.3868 0.1460 0.048 Uiso 1 1 calc R . .
C31 C 0.3140(3) 0.5205(2) 0.2179(2) 0.0297(6) Uani 1 1 d . . .
C32 C 0.3195(3) 0.5839(2) 0.15293(19) 0.0315(7) Uani 1 1 d . . .
H32A H 0.3669 0.5619 0.1144 0.038 Uiso 1 1 calc R . .
H32B H 0.2295 0.5706 0.1156 0.038 Uiso 1 1 calc R . .
C33 C 0.3687(3) 0.7641(3) 0.1427(2) 0.0397(8) Uani 1 1 d . . .
H33A H 0.4118 0.8404 0.1755 0.060 Uiso 1 1 calc R . .
H33B H 0.2743 0.7463 0.1157 0.060 Uiso 1 1 calc R . .
H33C H 0.4062 0.7480 0.0967 0.060 Uiso 1 1 calc R . .
C34 C 0.5313(2) 0.7265(2) 0.24107(19) 0.0306(7) Uani 1 1 d . . .
H34A H 0.5657 0.7077 0.1939 0.046 Uiso 1 1 calc R . .
H34B H 0.5473 0.6862 0.2826 0.046 Uiso 1 1 calc R . .
H34C H 0.5755 0.8034 0.2718 0.046 Uiso 1 1 calc R . .
C35 C 0.6222(3) 0.5791(3) 0.0484(2) 0.0398(8) Uani 1 1 d . . .
H35 H 0.7061 0.6335 0.0816 0.048 Uiso 1 1 calc R . .
C36 C 0.5898(3) 0.4805(3) 0.0617(2) 0.0420(8) Uani 1 1 d . . .
H36 H 0.6514 0.4667 0.1042 0.050 Uiso 1 1 calc R . .
C37 C 0.5325(3) 0.5994(3) -0.0136(2) 0.0394(8) Uani 1 1 d . . .
H37 H 0.5545 0.6676 -0.0232 0.047 Uiso 1 1 calc R . .
C38 C 0.7057(4) 0.2957(4) 0.1921(4) 0.0728(15) Uani 1 1 d . . .
H38 H 0.6232 0.2905 0.1983 0.087 Uiso 1 1 calc R . .
C39 C 0.7110(4) 0.2480(4) 0.1129(3) 0.0749(14) Uani 1 1 d . . .
H39 H 0.6323 0.2091 0.0641 0.090 Uiso 1 1 calc R . .
C40 C 0.8292(5) 0.2564(4) 0.1041(3) 0.0744(14) Uani 1 1 d . . .
H40 H 0.8325 0.2233 0.0488 0.089 Uiso 1 1 calc R . .
C41 C 0.9417(4) 0.3107(4) 0.1724(4) 0.0713(15) Uani 1 1 d . . .
H41 H 1.0237 0.3164 0.1653 0.086 Uiso 1 1 calc R . .
C42 C 0.9366(4) 0.3583(3) 0.2531(3) 0.0731(14) Uani 1 1 d . . .
H42 H 1.0153 0.3960 0.3020 0.088 Uiso 1 1 calc R . .
C43 C 0.8180(5) 0.3508(3) 0.2625(3) 0.0714(13) Uani 1 1 d . . .
H43 H 0.8141 0.3838 0.3176 0.086 Uiso 1 1 calc R . .
C44 C 0.1520(5) 0.1012(4) 0.0685(3) 0.0801(14) Uani 1 1 d . . .
H44 H 0.0800 0.1238 0.0626 0.096 Uiso 1 1 calc R . .
C45 C 0.1872(5) 0.0578(3) 0.1343(3) 0.0746(13) Uani 1 1 d . . .
H45 H 0.1401 0.0505 0.1743 0.089 Uiso 1 1 calc R . .
C46 C 0.2897(5) 0.0253(3) 0.1419(3) 0.0767(14) Uani 1 1 d . . .
H46 H 0.3144 -0.0050 0.1874 0.092 Uiso 1 1 calc R . .
C47 C 0.3578(5) 0.0361(4) 0.0845(3) 0.0864(15) Uani 1 1 d . . .
H47 H 0.4302 0.0140 0.0902 0.104 Uiso 1 1 calc R . .
C48 C 0.3210(4) 0.0785(4) 0.0193(3) 0.0802(14) Uani 1 1 d . . .
H48 H 0.3669 0.0847 -0.0214 0.096 Uiso 1 1 calc R . .
C49 C 0.2198(4) 0.1119(4) 0.0119(3) 0.0765(13) Uani 1 1 d . . .
H49 H 0.1960 0.1429 -0.0331 0.092 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'
Cl Cl 0.1484 0.1585 '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
C26 Pd2 C4 91.86(10) . . ?
C26 Pd2 N3 81.44(9) . . ?
C4 Pd2 N3 166.87(10) . . ?
C26 Pd2 Cl1 170.33(7) . . ?
C4 Pd2 Cl1 94.87(7) . . ?
N3 Pd2 Cl1 93.25(6) . . ?
C5 Pd1 N1 173.77(8) . . ?
C5 Pd1 N2 81.82(10) . . ?
N1 Pd1 N2 99.92(8) . . ?
C5 Pd1 P1 98.15(8) . . ?
N1 Pd1 P1 81.01(6) . . ?
N2 Pd1 P1 171.55(6) . . ?
C20 P1 C4 107.81(11) . . ?
C20 P1 C14 105.17(12) . . ?
C4 P1 C14 104.70(11) . . ?
C20 P1 Pd1 119.90(8) . . ?
C4 P1 Pd1 101.57(9) . . ?
C14 P1 Pd1 116.37(9) . . ?
C13 N2 C12 108.9(2) . . ?
C13 N2 C11 108.6(2) . . ?
C12 N2 C11 110.2(2) . . ?
C13 N2 Pd1 115.37(16) . . ?
C12 N2 Pd1 110.76(16) . . ?
C11 N2 Pd1 102.74(17) . . ?
C3 N1 C1 113.5(2) . . ?
C3 N1 Pd1 117.33(18) . . ?
C1 N1 Pd1 128.70(18) . . ?
C34 N3 C33 108.2(2) . . ?
C34 N3 C32 110.9(2) . . ?
C33 N3 C32 108.8(2) . . ?
C34 N3 Pd2 110.42(17) . . ?
C33 N3 Pd2 115.60(16) . . ?
C32 N3 Pd2 102.93(14) . . ?
C3 S1 C2 90.78(14) . . ?
N1 C1 C2 111.6(3) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 S1 108.1(2) . . ?
C1 C2 H2A 110.1 . . ?
S1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
S1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 123.5(2) . . ?
N1 C3 S1 116.0(2) . . ?
C4 C3 S1 120.37(18) . . ?
C3 C4 P1 106.48(17) . . ?
C3 C4 Pd2 114.33(16) . . ?
P1 C4 Pd2 107.63(11) . . ?
C3 C4 H4 109.4 . . ?
P1 C4 H4 109.4 . . ?
Pd2 C4 H4 109.4 . . ?
C6 C5 C10 117.5(2) . . ?
C6 C5 Pd1 130.11(19) . . ?
C10 C5 Pd1 112.2(2) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 121.2(3) . . ?
C9 C10 C11 122.1(3) . . ?
C5 C10 C11 116.7(2) . . ?
C10 C11 N2 109.5(2) . . ?
C10 C11 H11A 109.8 . . ?
N2 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
N2 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 118.2(2) . . ?
C15 C14 P1 123.23(19) . . ?
C19 C14 P1 118.6(2) . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C25 C20 C21 118.8(2) . . ?
C25 C20 P1 121.19(19) . . ?
C21 C20 P1 119.9(2) . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.9(2) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C27 C26 C31 117.2(2) . . ?
C27 C26 Pd2 129.2(2) . . ?
C31 C26 Pd2 113.21(18) . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C26 121.9(3) . . ?
C30 C31 C32 122.2(3) . . ?
C26 C31 C32 115.9(2) . . ?
N3 C32 C31 108.2(2) . . ?
N3 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
N3 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C37 C35 H35 120.1 . . ?
C35 C36 C37 120.5(3) . 2_665 ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 2_665 . ?
C35 C37 C36 119.7(3) . 2_665 ?
C35 C37 H37 120.2 . . ?
C36 C37 H37 120.2 2_665 . ?
C43 C38 C39 120.4(4) . . ?
C43 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 121.1(5) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 119.4(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C38 C43 C42 119.5(5) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C49 C44 C45 120.0(4) . . ?
C49 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.5(4) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 120.2(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.5(4) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C49 C48 C47 120.5(4) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C44 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C44 C49 H49 119.9 . . ?
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
Pd2 C26 1.988(2) . ?
Pd2 C4 2.082(2) . ?
Pd2 N3 2.150(2) . ?
Pd2 Cl1 2.4178(7) . ?
Pd1 C5 2.006(3) . ?
Pd1 N1 2.140(2) . ?
Pd1 N2 2.162(2) . ?
Pd1 P1 2.2299(7) . ?
P1 C20 1.822(3) . ?
P1 C4 1.824(2) . ?
P1 C14 1.830(2) . ?
N2 C13 1.483(3) . ?
N2 C12 1.483(3) . ?
N2 C11 1.484(3) . ?
N1 C3 1.286(3) . ?
N1 C1 1.465(4) . ?
N3 C34 1.469(3) . ?
N3 C33 1.481(3) . ?
N3 C32 1.494(3) . ?
S1 C3 1.766(2) . ?
S1 C2 1.790(4) . ?
C1 C2 1.483(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.464(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.399(4) . ?
C5 C10 1.400(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.483(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.385(4) . ?
C14 C19 1.401(3) . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.388(4) . ?
C20 C21 1.394(3) . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C26 C31 1.398(4) . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.511(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.370(4) . ?
C35 C37 1.386(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(4) 2_665 ?
C36 H36 0.9500 . ?
C37 C36 1.387(4) 2_665 ?
C37 H37 0.9500 . ?
C38 C43 1.363(6) . ?
C38 C39 1.365(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.360(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.345(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.369(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.354(5) . ?
C44 C45 1.370(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.354(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.369(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.357(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.350(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
