#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/83/4318375.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_4318375
loop_
_publ_author_name
'Damián Fernández'
'M. Inés García-Seijo'
'Tamás Kégl'
'György Petöcz'
'László Kollár'
'M. Esther García-Fernández'
_publ_section_title
;
 Preparation and Structural Characterization of Ionic Five-Coordinate
 Palladium(II) and Platinum(II) Complexes of the Ligand
 Tris[2-(diphenylphosphino)ethyl]phosphine. Insertion of SnCl2 into M-Cl
 Bonds (M = Pd, Pt) and Hydroformylation Activity of the Pt-SnCl3 Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4435
_journal_page_last               4443
_journal_paper_doi               10.1021/ic020006k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C48 H47 Cl3 O2 P4 Pd Sn0.5'
_chemical_formula_weight         1051.83
_chemical_name_systematic
;
  [Pd(PP3)Cl]2(SnPh2Cl4).4H2O
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                92.903(4)
_cell_angle_beta                 101.721(4)
_cell_angle_gamma                111.854(4)
_cell_formula_units_Z            2
_cell_length_a                   10.112(2)
_cell_length_b                   12.028(3)
_cell_length_c                   21.282(5)
_cell_measurement_reflns_used    808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.36
_cell_volume                     2329.5(9)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1509
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9339
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0566
_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=3D1/[σ²(Fo²)+(0.0670P)²+0.0000P] where P=3D(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                4501
_reflns_number_total             9339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020006k_4.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2329.4(9)
_cod_original_formula_sum        'C48 H47 Cl3 O2 P4 Pd Sn0.50'
_cod_database_code               4318375
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 0.86664(7) 0.69728(6) 0.29888(3) 0.03138(18) Uani 1 1 d . . .
Sn1 Sn 0.0000 0.0000 0.0000 0.0559(3) Uani 1 2 d S . .
Cl1 Cl 0.7942(2) 0.66171(18) 0.40006(9) 0.0404(5) Uani 1 1 d . . .
P1 P 0.9381(2) 0.73380(19) 0.20753(9) 0.0347(5) Uani 1 1 d . . .
P4 P 0.7704(2) 0.48388(18) 0.24931(9) 0.0334(5) Uani 1 1 d . . .
P3 P 1.1248(2) 0.78098(19) 0.34848(9) 0.0329(5) Uani 1 1 d . . .
P2 P 0.7066(2) 0.79833(19) 0.25813(9) 0.0335(5) Uani 1 1 d . . .
Cl3 Cl 0.0114(3) -0.0915(2) -0.10938(11) 0.0698(8) Uani 1 1 d . . .
Cl2 Cl -0.1248(3) 0.1333(3) -0.05888(12) 0.0780(8) Uani 1 1 d . . .
C22 C 1.2866(11) 1.1529(8) 0.4698(4) 0.052(2) Uani 1 1 d . . .
H22 H 1.3188 1.2276 0.4951 0.062 Uiso 1 1 calc R . .
C27 C 1.2220(10) 0.6077(8) 0.4990(4) 0.049(2) Uani 1 1 d . . .
H27 H 1.1902 0.5897 0.5367 0.059 Uiso 1 1 calc R . .
C31 C 0.5920(8) 0.3733(7) 0.2496(4) 0.0347(19) Uani 1 1 d . . .
C19 C 1.1913(9) 0.9301(7) 0.3956(3) 0.0356(19) Uani 1 1 d . . .
C11 C 0.7162(11) 1.0343(9) 0.4060(4) 0.057(3) Uani 1 1 d . . .
H11 H 0.7434 1.0464 0.4511 0.068 Uiso 1 1 calc R . .
C1 C 0.8270(9) 0.7944(7) 0.1539(4) 0.042(2) Uani 1 1 d . . .
H1A H 0.8829 0.8405 0.1252 0.051 Uiso 1 1 calc R . .
H1B H 0.7410 0.7287 0.1275 0.051 Uiso 1 1 calc R . .
C25 C 1.2115(9) 0.7005(7) 0.4020(4) 0.0357(19) Uani 1 1 d . . .
C38 C 0.9433(9) 0.4154(7) 0.3430(4) 0.042(2) Uani 1 1 d . . .
H38 H 0.9300 0.4700 0.3711 0.051 Uiso 1 1 calc R . .
C37 C 0.8845(8) 0.4026(7) 0.2770(4) 0.0345(19) Uani 1 1 d . . .
C2 C 0.7799(9) 0.8753(7) 0.1931(4) 0.042(2) Uani 1 1 d . . .
H2A H 0.7054 0.8948 0.1651 0.051 Uiso 1 1 calc R . .
H2B H 0.8633 0.9502 0.2115 0.051 Uiso 1 1 calc R . .
C7 C 0.6824(8) 0.9175(7) 0.3054(4) 0.0339(19) Uani 1 1 d . . .
C5 C 0.9177(9) 0.5951(7) 0.1616(4) 0.043(2) Uani 1 1 d . . .
H5A H 0.9185 0.6070 0.1170 0.051 Uiso 1 1 calc R . .
H5B H 0.9992 0.5730 0.1795 0.051 Uiso 1 1 calc R . .
C36 C 0.4953(10) 0.2925(8) 0.1964(4) 0.056(3) Uani 1 1 d . . .
H36 H 0.5216 0.2957 0.1569 0.067 Uiso 1 1 calc R . .
C33 C 0.4157(11) 0.2789(8) 0.3126(5) 0.056(3) Uani 1 1 d . . .
H33 H 0.3885 0.2728 0.3519 0.067 Uiso 1 1 calc R . .
C20 C 1.0933(10) 0.9771(8) 0.4080(4) 0.049(2) Uani 1 1 d . . .
H20 H 0.9934 0.9337 0.3908 0.059 Uiso 1 1 calc R . .
C13 C 0.5194(9) 0.6929(7) 0.2182(4) 0.042(2) Uani 1 1 d . . .
C10 C 0.6717(10) 1.1145(8) 0.3737(5) 0.055(3) Uani 1 1 d . . .
H10 H 0.6701 1.1816 0.3967 0.066 Uiso 1 1 calc R . .
C12 C 0.7211(10) 0.9346(8) 0.3718(4) 0.046(2) Uani 1 1 d . . .
H12 H 0.7505 0.8799 0.3939 0.055 Uiso 1 1 calc R . .
C3 C 1.1272(8) 0.8372(8) 0.2249(4) 0.044(2) Uani 1 1 d . . .
H3A H 1.1656 0.8348 0.1869 0.052 Uiso 1 1 calc R . .
H3B H 1.1343 0.9189 0.2357 0.052 Uiso 1 1 calc R . .
C18 C 0.4572(10) 0.5933(8) 0.2486(5) 0.052(2) Uani 1 1 d . . .
H18 H 0.5094 0.5835 0.2878 0.063 Uiso 1 1 calc R . .
C24 C 1.3405(9) 0.9969(8) 0.4207(4) 0.051(2) Uani 1 1 d . . .
H24 H 1.4086 0.9662 0.4132 0.061 Uiso 1 1 calc R . .
C26 C 1.1638(10) 0.6699(7) 0.4582(4) 0.048(2) Uani 1 1 d . . .
H26 H 1.0908 0.6924 0.4679 0.057 Uiso 1 1 calc R . .
C29 C 1.3790(11) 0.6019(9) 0.4307(5) 0.061(3) Uani 1 1 d . . .
H29 H 1.4523 0.5791 0.4217 0.074 Uiso 1 1 calc R . .
C32 C 0.5485(9) 0.3661(7) 0.3090(4) 0.045(2) Uani 1 1 d . . .
H32 H 0.6095 0.4200 0.3457 0.055 Uiso 1 1 calc R . .
C6 C 0.7752(9) 0.4950(7) 0.1643(3) 0.040(2) Uani 1 1 d . . .
H6A H 0.7682 0.4189 0.1431 0.048 Uiso 1 1 calc R . .
H6B H 0.6930 0.5124 0.1419 0.048 Uiso 1 1 calc R . .
C8 C 0.6332(10) 0.9980(8) 0.2729(4) 0.050(2) Uani 1 1 d . . .
H8 H 0.6029 0.9852 0.2279 0.060 Uiso 1 1 calc R . .
C42 C 0.9078(10) 0.3203(8) 0.2365(4) 0.052(2) Uani 1 1 d . . .
H42 H 0.8680 0.3092 0.1921 0.063 Uiso 1 1 calc R . .
C4 C 1.2182(9) 0.8032(8) 0.2818(4) 0.043(2) Uani 1 1 d . . .
H4A H 1.3153 0.8671 0.2962 0.052 Uiso 1 1 calc R . .
H4B H 1.2289 0.7294 0.2681 0.052 Uiso 1 1 calc R . .
C23 C 1.3869(11) 1.1083(8) 0.4567(4) 0.059(3) Uani 1 1 d . . .
H23 H 1.4868 1.1541 0.4724 0.071 Uiso 1 1 calc R . .
C14 C 0.4415(12) 0.7085(10) 0.1606(4) 0.074(3) Uani 1 1 d . . .
H14 H 0.4808 0.7762 0.1406 0.089 Uiso 1 1 calc R . .
C39 C 1.0219(10) 0.3477(9) 0.3678(4) 0.055(3) Uani 1 1 d . . .
H39 H 1.0595 0.3565 0.4122 0.066 Uiso 1 1 calc R . .
C9 C 0.6294(11) 1.0962(8) 0.3074(5) 0.057(3) Uani 1 1 d . . .
H9 H 0.5980 1.1503 0.2856 0.068 Uiso 1 1 calc R . .
C34 C 0.3238(11) 0.2015(8) 0.2581(6) 0.063(3) Uani 1 1 d . . .
H34 H 0.2341 0.1437 0.2607 0.075 Uiso 1 1 calc R . .
C40 C 1.0444(10) 0.2674(9) 0.3268(5) 0.060(3) Uani 1 1 d . . .
H40 H 1.0968 0.2219 0.3434 0.072 Uiso 1 1 calc R . .
C28 C 1.3283(11) 0.5711(9) 0.4848(5) 0.061(3) Uani 1 1 d . . .
H28 H 1.3651 0.5257 0.5120 0.073 Uiso 1 1 calc R . .
C21 C 1.1402(11) 1.0876(8) 0.4457(4) 0.056(3) Uani 1 1 d . . .
H21 H 1.0722 1.1173 0.4546 0.068 Uiso 1 1 calc R . .
C30 C 1.3222(10) 0.6670(8) 0.3890(4) 0.049(2) Uani 1 1 d . . .
H30 H 1.3579 0.6881 0.3525 0.059 Uiso 1 1 calc R . .
C45 C -0.4619(13) -0.2087(14) 0.0046(5) 0.096(5) Uani 1 1 d . . .
H45 H -0.5372 -0.1903 0.0149 0.115 Uiso 1 1 calc R . .
C41 C 0.9885(12) 0.2555(9) 0.2610(5) 0.065(3) Uani 1 1 d . . .
H41 H 1.0054 0.2032 0.2330 0.078 Uiso 1 1 calc R . .
C47 C -0.3720(16) -0.3519(12) -0.0284(6) 0.105(5) Uani 1 1 d . . .
H47 H -0.3863 -0.4321 -0.0394 0.126 Uiso 1 1 calc R . .
C16 C 0.2442(12) 0.5221(11) 0.1624(6) 0.075(3) Uani 1 1 d . . .
H16 H 0.1527 0.4630 0.1422 0.090 Uiso 1 1 calc R . .
C35 C 0.3628(11) 0.2083(9) 0.1997(5) 0.069(3) Uani 1 1 d . . .
H35 H 0.2995 0.1561 0.1629 0.082 Uiso 1 1 calc R . .
C43 C -0.2110(11) -0.1419(10) -0.0084(4) 0.057(3) Uani 1 1 d . . .
C17 C 0.3179(11) 0.5094(9) 0.2207(6) 0.073(3) Uani 1 1 d . . .
H17 H 0.2744 0.4442 0.2416 0.088 Uiso 1 1 calc R . .
C48 C -0.2355(14) -0.2600(10) -0.0266(5) 0.084(4) Uani 1 1 d . . .
H48 H -0.1616 -0.2793 -0.0379 0.101 Uiso 1 1 calc R . .
C44 C -0.3202(12) -0.1131(10) 0.0084(5) 0.078(3) Uani 1 1 d . . .
H44 H -0.3031 -0.0332 0.0220 0.093 Uiso 1 1 calc R . .
C15 C 0.3044(13) 0.6216(13) 0.1335(5) 0.090(4) Uani 1 1 d . . .
H15 H 0.2511 0.6307 0.0945 0.108 Uiso 1 1 calc R . .
C46 C -0.4848(16) -0.3263(14) -0.0142(6) 0.104(6) Uani 1 1 d . . .
H46 H -0.5758 -0.3881 -0.0174 0.125 Uiso 1 1 calc R . .
O1 O 0.8718(18) 0.3092(15) 0.0585(8) 0.254(7) Uiso 1 1 d . . .
O2 O 0.500(2) 0.9958(18) 0.8917(9) 0.300(9) Uiso 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'
P P 0.1023 0.0942 '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'
Sn Sn -0.6537 1.4246 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P3 84.29(8) . . ?
P1 Pd1 P2 83.40(8) . . ?
P3 Pd1 P2 129.67(8) . . ?
P1 Pd1 Cl1 178.56(9) . . ?
P3 Pd1 Cl1 94.46(7) . . ?
P2 Pd1 Cl1 96.87(7) . . ?
P1 Pd1 P4 83.59(7) . . ?
P3 Pd1 P4 114.09(8) . . ?
P2 Pd1 P4 112.68(8) . . ?
Cl1 Pd1 P4 97.60(7) . . ?
C43 Sn1 C43 180.0(7) . 2 ?
C43 Sn1 Cl3 90.3(3) . 2 ?
C43 Sn1 Cl3 89.7(3) 2 2 ?
C43 Sn1 Cl3 89.7(3) . . ?
C43 Sn1 Cl3 90.3(3) 2 . ?
Cl3 Sn1 Cl3 180.00(4) 2 . ?
C43 Sn1 Cl2 90.3(3) . . ?
C43 Sn1 Cl2 89.7(3) 2 . ?
Cl3 Sn1 Cl2 89.77(9) 2 . ?
Cl3 Sn1 Cl2 90.23(9) . . ?
C43 Sn1 Cl2 89.7(3) . 2 ?
C43 Sn1 Cl2 90.3(3) 2 2 ?
Cl3 Sn1 Cl2 90.23(9) 2 2 ?
Cl3 Sn1 Cl2 89.77(9) . 2 ?
Cl2 Sn1 Cl2 180.00(11) . 2 ?
C3 P1 C1 109.3(4) . . ?
C3 P1 C5 109.0(4) . . ?
C1 P1 C5 104.9(4) . . ?
C3 P1 Pd1 110.2(3) . . ?
C1 P1 Pd1 112.6(3) . . ?
C5 P1 Pd1 110.7(3) . . ?
C31 P4 C37 100.8(4) . . ?
C31 P4 C6 106.7(4) . . ?
C37 P4 C6 105.1(4) . . ?
C31 P4 Pd1 124.2(3) . . ?
C37 P4 Pd1 115.3(3) . . ?
C6 P4 Pd1 103.3(3) . . ?
C19 P3 C25 102.8(4) . . ?
C19 P3 C4 105.4(4) . . ?
C25 P3 C4 104.6(4) . . ?
C19 P3 Pd1 114.3(3) . . ?
C25 P3 Pd1 122.1(3) . . ?
C4 P3 Pd1 106.2(3) . . ?
C7 P2 C2 102.5(4) . . ?
C7 P2 C13 104.6(4) . . ?
C2 P2 C13 104.7(4) . . ?
C7 P2 Pd1 124.9(3) . . ?
C2 P2 Pd1 105.0(3) . . ?
C13 P2 Pd1 113.0(3) . . ?
C21 C22 C23 120.0(9) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C26 C27 C28 120.5(9) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C36 C31 C32 117.4(8) . . ?
C36 C31 P4 124.8(6) . . ?
C32 C31 P4 117.8(6) . . ?
C20 C19 C24 118.9(8) . . ?
C20 C19 P3 119.9(7) . . ?
C24 C19 P3 121.2(7) . . ?
C10 C11 C12 120.3(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C2 C1 P1 109.9(5) . . ?
C2 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C30 C25 C26 118.3(8) . . ?
C30 C25 P3 123.1(6) . . ?
C26 C25 P3 118.6(6) . . ?
C37 C38 C39 120.9(8) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C37 C42 117.9(8) . . ?
C38 C37 P4 118.2(6) . . ?
C42 C37 P4 123.8(6) . . ?
C1 C2 P2 109.8(5) . . ?
C1 C2 H2A 109.7 . . ?
P2 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
P2 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C12 C7 C8 119.4(8) . . ?
C12 C7 P2 121.5(6) . . ?
C8 C7 P2 118.9(6) . . ?
C6 C5 P1 109.8(6) . . ?
C6 C5 H5A 109.7 . . ?
P1 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
P1 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C35 C36 C31 122.4(9) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
C34 C33 C32 120.0(9) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C19 C20 C21 121.2(9) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C14 C13 C18 120.2(8) . . ?
C14 C13 P2 123.0(7) . . ?
C18 C13 P2 116.7(7) . . ?
C11 C10 C9 120.1(9) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C7 C12 C11 119.8(8) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C4 C3 P1 110.3(5) . . ?
C4 C3 H3A 109.6 . . ?
P1 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
P1 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C17 C18 C13 119.8(9) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C23 C24 C19 119.8(9) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C27 C26 C25 121.1(9) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C29 C30 120.7(9) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C33 C32 C31 120.1(8) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C5 C6 P4 108.6(5) . . ?
C5 C6 H6A 110.0 . . ?
P4 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
P4 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C41 C42 C37 121.1(9) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C3 C4 P3 109.0(5) . . ?
C3 C4 H4A 109.9 . . ?
P3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
P3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C15 C14 C13 118.3(10) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C40 C39 C38 120.4(9) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C10 C9 C8 120.3(8) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C33 C34 C35 120.9(9) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C41 C40 C39 119.2(9) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C29 C28 C27 119.5(9) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C22 C21 C20 119.7(9) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C29 C30 C25 119.9(8) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C46 C45 C44 119.8(13) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C42 C41 C40 120.5(9) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C46 C47 C48 121.5(14) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C17 C16 C15 120.1(10) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C36 C35 C34 119.3(9) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C48 C43 C44 120.1(10) . . ?
C48 C43 Sn1 121.0(9) . . ?
C44 C43 Sn1 118.8(8) . . ?
C16 C17 C18 119.8(10) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C43 C48 C47 120.0(13) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C44 C45 119.2(12) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C16 C15 C14 121.7(10) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C45 C46 C47 119.3(13) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
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 P1 2.217(2) . ?
Pd1 P3 2.400(2) . ?
Pd1 P2 2.419(2) . ?
Pd1 Cl1 2.4202(18) . ?
Pd1 P4 2.469(2) . ?
Sn1 C43 2.145(9) . ?
Sn1 C43 2.145(9) 2 ?
Sn1 Cl3 2.566(2) 2 ?
Sn1 Cl3 2.566(2) . ?
Sn1 Cl2 2.608(3) . ?
Sn1 Cl2 2.608(3) 2 ?
P1 C3 1.799(8) . ?
P1 C1 1.808(8) . ?
P1 C5 1.811(8) . ?
P4 C31 1.801(8) . ?
P4 C37 1.804(8) . ?
P4 C6 1.831(7) . ?
P3 C19 1.822(8) . ?
P3 C25 1.828(8) . ?
P3 C4 1.836(7) . ?
P2 C7 1.828(8) . ?
P2 C2 1.833(7) . ?
P2 C13 1.834(8) . ?
C22 C21 1.363(12) . ?
C22 C23 1.377(13) . ?
C22 H22 0.9300 . ?
C27 C26 1.358(11) . ?
C27 C28 1.383(13) . ?
C27 H27 0.9300 . ?
C31 C36 1.384(11) . ?
C31 C32 1.417(10) . ?
C19 C20 1.371(11) . ?
C19 C24 1.391(11) . ?
C11 C10 1.368(12) . ?
C11 C12 1.393(11) . ?
C11 H11 0.9300 . ?
C1 C2 1.514(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C25 C30 1.393(11) . ?
C25 C26 1.395(10) . ?
C38 C37 1.386(10) . ?
C38 C39 1.387(11) . ?
C38 H38 0.9300 . ?
C37 C42 1.396(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 C12 1.370(10) . ?
C7 C8 1.397(10) . ?
C5 C6 1.509(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C36 C35 1.364(12) . ?
C36 H36 0.9300 . ?
C33 C34 1.372(13) . ?
C33 C32 1.382(11) . ?
C33 H33 0.9300 . ?
C20 C21 1.379(11) . ?
C20 H20 0.9300 . ?
C13 C14 1.378(11) . ?
C13 C18 1.391(11) . ?
C10 C9 1.369(11) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C3 C4 1.536(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C18 C17 1.377(13) . ?
C18 H18 0.9300 . ?
C24 C23 1.373(12) . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C29 C28 1.367(12) . ?
C29 C30 1.389(12) . ?
C29 H29 0.9300 . ?
C32 H32 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.375(12) . ?
C8 H8 0.9300 . ?
C42 C41 1.374(12) . ?
C42 H42 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C23 H23 0.9300 . ?
C14 C15 1.371(14) . ?
C14 H14 0.9300 . ?
C39 C40 1.380(13) . ?
C39 H39 0.9300 . ?
C9 H9 0.9300 . ?
C34 C35 1.375(13) . ?
C34 H34 0.9300 . ?
C40 C41 1.378(12) . ?
C40 H40 0.9300 . ?
C28 H28 0.9300 . ?
C21 H21 0.9300 . ?
C30 H30 0.9300 . ?
C45 C46 1.369(17) . ?
C45 C44 1.449(14) . ?
C45 H45 0.9300 . ?
C41 H41 0.9300 . ?
C47 C46 1.370(19) . ?
C47 C48 1.403(15) . ?
C47 H47 0.9300 . ?
C16 C17 1.358(14) . ?
C16 C15 1.365(15) . ?
C16 H16 0.9300 . ?
C35 H35 0.9300 . ?
C43 C48 1.368(13) . ?
C43 C44 1.378(14) . ?
C17 H17 0.9300 . ?
C48 H48 0.9300 . ?
C44 H44 0.9300 . ?
C15 H15 0.9300 . ?
C46 H46 0.9300 . ?
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
P3 Pd1 P1 C3 -16.3(3) . . . . ?
P2 Pd1 P1 C3 114.8(3) . . . . ?
Cl1 Pd1 P1 C3 14(3) . . . . ?
P4 Pd1 P1 C3 -131.4(3) . . . . ?
P3 Pd1 P1 C1 -138.6(3) . . . . ?
P2 Pd1 P1 C1 -7.5(3) . . . . ?
Cl1 Pd1 P1 C1 -109(3) . . . . ?
P4 Pd1 P1 C1 106.3(3) . . . . ?
P3 Pd1 P1 C5 104.3(3) . . . . ?
P2 Pd1 P1 C5 -124.6(3) . . . . ?
Cl1 Pd1 P1 C5 134(3) . . . . ?
P4 Pd1 P1 C5 -10.8(3) . . . . ?
P1 Pd1 P4 C31 -135.6(3) . . . . ?
P3 Pd1 P4 C31 143.6(3) . . . . ?
P2 Pd1 P4 C31 -55.5(3) . . . . ?
Cl1 Pd1 P4 C31 45.2(3) . . . . ?
P1 Pd1 P4 C37 99.6(3) . . . . ?
P3 Pd1 P4 C37 18.8(3) . . . . ?
P2 Pd1 P4 C37 179.7(3) . . . . ?
Cl1 Pd1 P4 C37 -79.5(3) . . . . ?
P1 Pd1 P4 C6 -14.4(3) . . . . ?
P3 Pd1 P4 C6 -95.2(3) . . . . ?
P2 Pd1 P4 C6 65.7(3) . . . . ?
Cl1 Pd1 P4 C6 166.5(3) . . . . ?
P1 Pd1 P3 C19 108.5(3) . . . . ?
P2 Pd1 P3 C19 31.9(3) . . . . ?
Cl1 Pd1 P3 C19 -70.8(3) . . . . ?
P4 Pd1 P3 C19 -171.2(3) . . . . ?
P1 Pd1 P3 C25 -126.8(3) . . . . ?
P2 Pd1 P3 C25 156.7(3) . . . . ?
Cl1 Pd1 P3 C25 53.9(3) . . . . ?
P4 Pd1 P3 C25 -46.5(3) . . . . ?
P1 Pd1 P3 C4 -7.3(3) . . . . ?
P2 Pd1 P3 C4 -83.9(3) . . . . ?
Cl1 Pd1 P3 C4 173.4(3) . . . . ?
P4 Pd1 P3 C4 73.0(3) . . . . ?
P1 Pd1 P2 C7 -132.7(3) . . . . ?
P3 Pd1 P2 C7 -55.8(3) . . . . ?
Cl1 Pd1 P2 C7 45.9(3) . . . . ?
P4 Pd1 P2 C7 147.1(3) . . . . ?
P1 Pd1 P2 C2 -15.3(3) . . . . ?
P3 Pd1 P2 C2 61.6(3) . . . . ?
Cl1 Pd1 P2 C2 163.3(3) . . . . ?
P4 Pd1 P2 C2 -95.5(3) . . . . ?
P1 Pd1 P2 C13 98.2(3) . . . . ?
P3 Pd1 P2 C13 175.2(3) . . . . ?
Cl1 Pd1 P2 C13 -83.2(3) . . . . ?
P4 Pd1 P2 C13 18.0(3) . . . . ?
C37 P4 C31 C36 -94.7(8) . . . . ?
C6 P4 C31 C36 14.8(9) . . . . ?
Pd1 P4 C31 C36 134.4(7) . . . . ?
C37 P4 C31 C32 83.7(7) . . . . ?
C6 P4 C31 C32 -166.9(6) . . . . ?
Pd1 P4 C31 C32 -47.2(7) . . . . ?
C25 P3 C19 C20 -125.0(7) . . . . ?
C4 P3 C19 C20 125.7(7) . . . . ?
Pd1 P3 C19 C20 9.4(7) . . . . ?
C25 P3 C19 C24 53.4(7) . . . . ?
C4 P3 C19 C24 -55.9(7) . . . . ?
Pd1 P3 C19 C24 -172.1(6) . . . . ?
C3 P1 C1 C2 -88.0(6) . . . . ?
C5 P1 C1 C2 155.2(6) . . . . ?
Pd1 P1 C1 C2 34.8(7) . . . . ?
C19 P3 C25 C30 -110.7(7) . . . . ?
C4 P3 C25 C30 -0.8(8) . . . . ?
Pd1 P3 C25 C30 119.5(7) . . . . ?
C19 P3 C25 C26 70.1(7) . . . . ?
C4 P3 C25 C26 180.0(6) . . . . ?
Pd1 P3 C25 C26 -59.8(7) . . . . ?
C39 C38 C37 C42 -0.5(12) . . . . ?
C39 C38 C37 P4 174.7(7) . . . . ?
C31 P4 C37 C38 -91.1(6) . . . . ?
C6 P4 C37 C38 158.1(6) . . . . ?
Pd1 P4 C37 C38 45.2(7) . . . . ?
C31 P4 C37 C42 83.7(8) . . . . ?
C6 P4 C37 C42 -27.0(8) . . . . ?
Pd1 P4 C37 C42 -140.0(6) . . . . ?
P1 C1 C2 P2 -48.2(7) . . . . ?
C7 P2 C2 C1 172.1(6) . . . . ?
C13 P2 C2 C1 -78.9(6) . . . . ?
Pd1 P2 C2 C1 40.4(6) . . . . ?
C2 P2 C7 C12 -137.3(7) . . . . ?
C13 P2 C7 C12 113.7(7) . . . . ?
Pd1 P2 C7 C12 -18.8(8) . . . . ?
C2 P2 C7 C8 38.1(7) . . . . ?
C13 P2 C7 C8 -71.0(7) . . . . ?
Pd1 P2 C7 C8 156.6(6) . . . . ?
C3 P1 C5 C6 162.5(5) . . . . ?
C1 P1 C5 C6 -80.5(6) . . . . ?
Pd1 P1 C5 C6 41.2(6) . . . . ?
C32 C31 C36 C35 -0.1(14) . . . . ?
P4 C31 C36 C35 178.3(8) . . . . ?
C24 C19 C20 C21 -1.1(13) . . . . ?
P3 C19 C20 C21 177.4(7) . . . . ?
C7 P2 C13 C14 84.6(8) . . . . ?
C2 P2 C13 C14 -22.8(9) . . . . ?
Pd1 P2 C13 C14 -136.5(8) . . . . ?
C7 P2 C13 C18 -95.8(7) . . . . ?
C2 P2 C13 C18 156.8(7) . . . . ?
Pd1 P2 C13 C18 43.1(7) . . . . ?
C12 C11 C10 C9 1.0(14) . . . . ?
C8 C7 C12 C11 -2.4(12) . . . . ?
P2 C7 C12 C11 173.0(7) . . . . ?
C10 C11 C12 C7 0.6(14) . . . . ?
C1 P1 C3 C4 167.1(6) . . . . ?
C5 P1 C3 C4 -78.8(6) . . . . ?
Pd1 P1 C3 C4 42.9(7) . . . . ?
C14 C13 C18 C17 0.8(14) . . . . ?
P2 C13 C18 C17 -178.8(7) . . . . ?
C20 C19 C24 C23 -0.7(13) . . . . ?
P3 C19 C24 C23 -179.1(7) . . . . ?
C28 C27 C26 C25 -1.4(14) . . . . ?
C30 C25 C26 C27 -0.8(12) . . . . ?
P3 C25 C26 C27 178.5(7) . . . . ?
C34 C33 C32 C31 -1.9(13) . . . . ?
C36 C31 C32 C33 1.5(12) . . . . ?
P4 C31 C32 C33 -176.9(7) . . . . ?
P1 C5 C6 P4 -54.4(7) . . . . ?
C31 P4 C6 C5 174.8(6) . . . . ?
C37 P4 C6 C5 -78.7(6) . . . . ?
Pd1 P4 C6 C5 42.4(6) . . . . ?
C12 C7 C8 C9 2.6(13) . . . . ?
P2 C7 C8 C9 -172.9(7) . . . . ?
C38 C37 C42 C41 -1.0(13) . . . . ?
P4 C37 C42 C41 -175.9(7) . . . . ?
P1 C3 C4 P3 -49.0(7) . . . . ?
C19 P3 C4 C3 -87.8(6) . . . . ?
C25 P3 C4 C3 164.2(5) . . . . ?
Pd1 P3 C4 C3 33.9(6) . . . . ?
C19 C24 C23 C22 2.0(14) . . . . ?
C21 C22 C23 C24 -1.5(14) . . . . ?
C18 C13 C14 C15 -2.2(15) . . . . ?
P2 C13 C14 C15 177.4(8) . . . . ?
C37 C38 C39 C40 0.9(13) . . . . ?
C11 C10 C9 C8 -0.8(14) . . . . ?
C7 C8 C9 C10 -1.0(14) . . . . ?
C32 C33 C34 C35 0.8(15) . . . . ?
C38 C39 C40 C41 0.2(14) . . . . ?
C30 C29 C28 C27 -1.6(15) . . . . ?
C26 C27 C28 C29 2.6(15) . . . . ?
C23 C22 C21 C20 -0.3(14) . . . . ?
C19 C20 C21 C22 1.6(14) . . . . ?
C28 C29 C30 C25 -0.5(14) . . . . ?
C26 C25 C30 C29 1.7(13) . . . . ?
P3 C25 C30 C29 -177.5(7) . . . . ?
C37 C42 C41 C40 2.1(15) . . . . ?
C39 C40 C41 C42 -1.7(15) . . . . ?
C31 C36 C35 C34 -1.0(16) . . . . ?
C33 C34 C35 C36 0.7(15) . . . . ?
C43 Sn1 C43 C48 53(100) 2 . . . ?
Cl3 Sn1 C43 C48 -134.0(7) 2 . . . ?
Cl3 Sn1 C43 C48 46.0(7) . . . . ?
Cl2 Sn1 C43 C48 136.2(7) . . . . ?
Cl2 Sn1 C43 C48 -43.8(7) 2 . . . ?
C43 Sn1 C43 C44 -130(100) 2 . . . ?
Cl3 Sn1 C43 C44 42.5(7) 2 . . . ?
Cl3 Sn1 C43 C44 -137.5(7) . . . . ?
Cl2 Sn1 C43 C44 -47.3(7) . . . . ?
Cl2 Sn1 C43 C44 132.7(7) 2 . . . ?
C15 C16 C17 C18 -4.0(17) . . . . ?
C13 C18 C17 C16 2.3(15) . . . . ?
C44 C43 C48 C47 0.1(15) . . . . ?
Sn1 C43 C48 C47 176.5(8) . . . . ?
C46 C47 C48 C43 2.3(18) . . . . ?
C48 C43 C44 C45 -1.8(14) . . . . ?
Sn1 C43 C44 C45 -178.4(7) . . . . ?
C46 C45 C44 C43 1.3(16) . . . . ?
C17 C16 C15 C14 2.5(19) . . . . ?
C13 C14 C15 C16 0.6(18) . . . . ?
C44 C45 C46 C47 0.9(18) . . . . ?
C48 C47 C46 C45 -3(2) . . . . ?
