#------------------------------------------------------------------------------
#$Date: 2025-02-13 17:45:00 +0200 (Thu, 13 Feb 2025) $
#$Revision: 297721 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/07/4060774.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_4060774
loop_
_publ_author_name
'Cera, Martin'
'Cerrada, Elena'
'Laguna, Mariano'
'Mata, José A.'
'Teruel, Helena'
_publ_section_title
;
Ortho-Metalated Benzenethiolate Bridging Dinuclear Palladium(II) Complexes. 
X-ray Structures of [Sn₂(μ-C₆H₄S)₂(tBu)₄] and 
[Pd₂(μ-C₆H₄S)(μ-dppm)₂Cl₂]
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              121
_journal_page_last               126
_journal_paper_doi               10.1021/om010538t
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C56 H48 Cl2 N0 P4 Pd2 S'
_chemical_formula_structural     '[(C6 H2 (C H3)3) C3 S5]2'
_chemical_formula_sum            'C56 H48 Cl2 N0 P4 Pd2 S'
_chemical_formula_weight         1160.58
_chemical_name_systematic
;
Bis(mu!2$-bis(diphenylphosphino)methane)-(mu!$-1-benzenethiolate)-
dichloro-dipalladium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 127.4580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.9734(19)
_cell_length_b                   14.0392(8)
_cell_length_c                   27.8062(15)
_cell_measurement_temperature    566(2)
_cell_volume                     10837.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1063
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22901
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.955358
_exptl_absorpt_correction_T_min  1.446064
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                3820
_reflns_number_total             6623
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.19392(2) 0.94922(4) 0.36256(3) 0.02820(18) Uani 1 1 d . . .
P1 P 0.24938(8) 0.84729(13) 0.36753(9) 0.0299(5) Uani 1 1 d . . .
S1 S 0.11902(8) 0.90259(13) 0.20833(10) 0.0384(6) Uani 1 1 d . . .
Cl1 Cl 0.24637(8) 1.08407(13) 0.40245(10) 0.0472(6) Uani 1 1 d . . .
C1 C 0.1220(3) 0.8235(5) 0.2606(4) 0.032(2) Uani 1 1 d . . .
Pd2 Pd 0.16632(2) 1.03899(4) 0.24724(3) 0.03104(19) Uani 1 1 d . . .
P2 P 0.22464(8) 0.94853(14) 0.25401(9) 0.0330(5) Uani 1 1 d . . .
Cl2 Cl 0.19329(8) 1.18528(13) 0.23545(10) 0.0485(6) Uani 1 1 d . . .
C2 C 0.1497(3) 0.8372(5) 0.3224(3) 0.0247(19) Uani 1 1 d . . .
P3 P 0.12695(8) 1.01897(13) 0.34929(9) 0.0302(5) Uani 1 1 d . . .
C3 C 0.1468(3) 0.7682(5) 0.3560(4) 0.041(2) Uani 1 1 d . . .
H3 H 0.1654 0.7761 0.3978 0.049 Uiso 1 1 calc R . .
P4 P 0.10071(8) 1.11016(13) 0.23183(10) 0.0341(6) Uani 1 1 d . . .
C4 C 0.1179(3) 0.6892(6) 0.3305(5) 0.052(3) Uani 1 1 d . . .
H4 H 0.1168 0.6447 0.3544 0.063 Uiso 1 1 calc R . .
C5 C 0.0905(4) 0.6770(6) 0.2688(5) 0.061(3) Uani 1 1 d . . .
H5 H 0.0707 0.6239 0.2506 0.073 Uiso 1 1 calc R . .
C6 C 0.0925(3) 0.7439(5) 0.2341(4) 0.044(2) Uani 1 1 d . . .
H6 H 0.0738 0.7356 0.1923 0.053 Uiso 1 1 calc R . .
C7 C 0.2349(3) 0.8342(5) 0.2923(3) 0.034(2) Uani 1 1 d . . .
H7A H 0.2612 0.8012 0.2965 0.041 Uiso 1 1 calc R . .
H7B H 0.2063 0.7951 0.2672 0.041 Uiso 1 1 calc R . .
C8 C 0.2483(3) 0.7255(5) 0.3893(4) 0.030(2) Uani 1 1 d . . .
C9 C 0.2319(3) 0.6482(6) 0.3514(4) 0.048(2) Uani 1 1 d . . .
H9 H 0.2225 0.6557 0.3124 0.058 Uiso 1 1 calc R . .
C10 C 0.2289(4) 0.5595(6) 0.3702(4) 0.062(3) Uani 1 1 d . . .
H10 H 0.2173 0.5080 0.3437 0.074 Uiso 1 1 calc R . .
C11 C 0.2431(3) 0.5472(6) 0.4278(4) 0.054(2) Uani 1 1 d . . .
H11 H 0.2410 0.4874 0.4404 0.064 Uiso 1 1 calc R . .
C12 C 0.2602(3) 0.6221(5) 0.4666(4) 0.046(2) Uani 1 1 d . . .
H12 H 0.2696 0.6138 0.5056 0.056 Uiso 1 1 calc R . .
C13 C 0.2637(3) 0.7109(5) 0.4480(4) 0.044(2) Uani 1 1 d . . .
H13 H 0.2765 0.7615 0.4752 0.053 Uiso 1 1 calc R . .
C14 C 0.3128(3) 0.8727(5) 0.4195(4) 0.037(2) Uani 1 1 d . . .
C15 C 0.3453(4) 0.8425(7) 0.4107(4) 0.061(3) Uani 1 1 d . . .
H15 H 0.3339 0.8088 0.3755 0.073 Uiso 1 1 calc R . .
C16 C 0.3939(5) 0.8596(9) 0.4513(6) 0.086(4) Uani 1 1 d . . .
H16 H 0.4149 0.8388 0.4436 0.103 Uiso 1 1 calc R . .
C17 C 0.4104(4) 0.9078(8) 0.5030(7) 0.096(4) Uani 1 1 d . . .
H17 H 0.4432 0.9207 0.5304 0.116 Uiso 1 1 calc R . .
C18 C 0.3807(4) 0.9381(7) 0.5163(5) 0.079(3) Uani 1 1 d . . .
H18 H 0.3930 0.9688 0.5527 0.094 Uiso 1 1 calc R . .
C19 C 0.3313(4) 0.9219(6) 0.4739(5) 0.058(3) Uani 1 1 d . . .
H19 H 0.3103 0.9436 0.4816 0.069 Uiso 1 1 calc R . .
C20 C 0.2009(3) 0.9183(5) 0.1770(3) 0.037(2) Uani 1 1 d . . .
C21 C 0.1734(3) 0.9864(6) 0.1331(4) 0.057(3) Uani 1 1 d . . .
H21 H 0.1683 1.0447 0.1441 0.069 Uiso 1 1 calc R . .
C22 C 0.1537(4) 0.9702(7) 0.0738(4) 0.070(3) Uani 1 1 d . . .
H22 H 0.1357 1.0176 0.0451 0.083 Uiso 1 1 calc R . .
C23 C 0.1602(3) 0.8857(7) 0.0568(4) 0.055(3) Uani 1 1 d . . .
H23 H 0.1456 0.8742 0.0161 0.066 Uiso 1 1 calc R . .
C24 C 0.1875(4) 0.8177(7) 0.0982(4) 0.068(3) Uani 1 1 d . . .
H24 H 0.1931 0.7606 0.0865 0.081 Uiso 1 1 calc R . .
C25 C 0.2074(3) 0.8335(5) 0.1587(4) 0.058(3) Uani 1 1 d . . .
H25 H 0.2255 0.7857 0.1871 0.070 Uiso 1 1 calc R . .
C26 C 0.2845(3) 0.9942(5) 0.2880(4) 0.036(2) Uani 1 1 d . . .
C27 C 0.3138(3) 0.9507(6) 0.2765(4) 0.050(2) Uani 1 1 d . . .
H27 H 0.3020 0.8994 0.2499 0.060 Uiso 1 1 calc R . .
C28 C 0.3604(4) 0.9824(7) 0.3039(5) 0.064(3) Uani 1 1 d . . .
H28 H 0.3797 0.9526 0.2958 0.076 Uiso 1 1 calc R . .
C29 C 0.3777(4) 1.0579(7) 0.3430(5) 0.076(3) Uani 1 1 d . . .
H29 H 0.4087 1.0806 0.3610 0.091 Uiso 1 1 calc R . .
C30 C 0.3492(4) 1.1004(7) 0.3559(5) 0.080(3) Uani 1 1 d . . .
H30 H 0.3614 1.1505 0.3834 0.096 Uiso 1 1 calc R . .
C31 C 0.3029(3) 1.0691(6) 0.3282(4) 0.052(3) Uani 1 1 d . . .
H31 H 0.2839 1.0988 0.3367 0.063 Uiso 1 1 calc R . .
C32 C 0.0796(3) 1.0441(5) 0.2683(3) 0.0342(19) Uani 1 1 d . . .
H32A H 0.0658 0.9842 0.2471 0.041 Uiso 1 1 calc R . .
H32B H 0.0542 1.0804 0.2642 0.041 Uiso 1 1 calc R . .
C33 C 0.1046(4) 1.2328(5) 0.2576(4) 0.043(2) Uani 1 1 d . . .
C34 C 0.1487(4) 1.2658(6) 0.3069(4) 0.054(3) Uani 1 1 d . . .
H34 H 0.1763 1.2291 0.3236 0.065 Uiso 1 1 calc R . .
C35 C 0.1518(5) 1.3528(7) 0.3312(5) 0.077(4) Uani 1 1 d . . .
H35 H 0.1812 1.3750 0.3651 0.092 Uiso 1 1 calc R . .
C36 C 0.1111(6) 1.4069(8) 0.3049(7) 0.100(5) Uani 1 1 d . . .
H36 H 0.1132 1.4661 0.3213 0.120 Uiso 1 1 calc R . .
C37 C 0.0677(6) 1.3758(8) 0.2554(7) 0.097(5) Uani 1 1 d . . .
H37 H 0.0407 1.4146 0.2374 0.117 Uiso 1 1 calc R . .
C38 C 0.0636(4) 1.2873(7) 0.2317(5) 0.068(3) Uani 1 1 d . . .
H38 H 0.0338 1.2645 0.1989 0.082 Uiso 1 1 calc R . .
C39 C 0.0506(3) 1.1123(6) 0.1520(4) 0.043(2) Uani 1 1 d . . .
C40 C 0.0582(4) 1.1617(9) 0.1160(5) 0.130(6) Uani 1 1 d . . .
H40 H 0.0869 1.1944 0.1327 0.156 Uiso 1 1 calc R . .
C41 C 0.0218(6) 1.1615(11) 0.0535(7) 0.151(6) Uani 1 1 d . . .
H41 H 0.0272 1.1938 0.0289 0.181 Uiso 1 1 calc R . .
C42 C -0.0209(4) 1.1168(9) 0.0269(5) 0.105(4) Uani 1 1 d . . .
H42 H -0.0452 1.1195 -0.0146 0.126 Uiso 1 1 calc R . .
C43 C -0.0263(4) 1.0679(9) 0.0644(6) 0.108(4) Uani 1 1 d . . .
H43 H -0.0548 1.0348 0.0483 0.129 Uiso 1 1 calc R . .
C44 C 0.0094(4) 1.0664(7) 0.1257(5) 0.074(3) Uani 1 1 d . . .
H44 H 0.0044 1.0315 0.1499 0.088 Uiso 1 1 calc R . .
C45 C 0.0962(3) 0.9404(5) 0.3682(4) 0.033(2) Uani 1 1 d . . .
C46 C 0.1178(3) 0.9221(5) 0.4285(4) 0.047(2) Uani 1 1 d . . .
H46 H 0.1454 0.9553 0.4585 0.056 Uiso 1 1 calc R . .
C47 C 0.0985(4) 0.8548(6) 0.4449(5) 0.063(3) Uani 1 1 d . . .
H47 H 0.1144 0.8405 0.4856 0.076 Uiso 1 1 calc R . .
C48 C 0.0564(4) 0.8096(7) 0.4016(5) 0.066(3) Uani 1 1 d . . .
H48 H 0.0428 0.7665 0.4127 0.079 Uiso 1 1 calc R . .
C49 C 0.0342(3) 0.8283(6) 0.3411(5) 0.069(3) Uani 1 1 d . . .
H49 H 0.0055 0.7978 0.3113 0.083 Uiso 1 1 calc R . .
C50 C 0.0546(3) 0.8925(6) 0.3249(4) 0.045(2) Uani 1 1 d . . .
H50 H 0.0399 0.9035 0.2841 0.054 Uiso 1 1 calc R . .
C51 C 0.1328(3) 1.1273(5) 0.3907(4) 0.037(2) Uani 1 1 d . . .
C52 C 0.0916(4) 1.1777(6) 0.3724(4) 0.061(3) Uani 1 1 d . . .
H52 H 0.0612 1.1569 0.3400 0.074 Uiso 1 1 calc R . .
C53 C 0.0974(4) 1.2606(7) 0.4044(5) 0.076(3) Uani 1 1 d . . .
H53 H 0.0706 1.2959 0.3928 0.091 Uiso 1 1 calc R . .
C54 C 0.1418(5) 1.2896(6) 0.4519(5) 0.068(3) Uani 1 1 d . . .
H54 H 0.1448 1.3438 0.4733 0.082 Uiso 1 1 calc R . .
C55 C 0.1819(4) 1.2422(6) 0.4692(4) 0.059(3) Uani 1 1 d . . .
H55 H 0.2122 1.2639 0.5015 0.070 Uiso 1 1 calc R . .
C56 C 0.1769(3) 1.1595(5) 0.4376(4) 0.046(2) Uani 1 1 d . . .
H56 H 0.2042 1.1262 0.4490 0.055 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
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'
Pd Pd -0.9988 1.0072 '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'
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
C2 Pd1 P1 83.3(2) . . ?
C2 Pd1 P3 83.3(2) . . ?
P1 Pd1 P3 166.47(7) . . ?
C2 Pd1 Cl1 174.8(2) . . ?
P1 Pd1 Cl1 94.71(7) . . ?
P3 Pd1 Cl1 98.81(7) . . ?
C2 Pd1 Pd2 95.5(2) . . ?
P1 Pd1 Pd2 92.07(5) . . ?
P3 Pd1 Pd2 90.86(5) . . ?
Cl1 Pd1 Pd2 79.67(6) . . ?
C14 P1 C8 100.6(3) . . ?
C14 P1 C7 106.5(4) . . ?
C8 P1 C7 103.7(3) . . ?
C14 P1 Pd1 119.9(3) . . ?
C8 P1 Pd1 114.1(2) . . ?
C7 P1 Pd1 110.4(2) . . ?
C1 S1 Pd2 117.5(3) . . ?
C2 C1 C6 120.4(7) . . ?
C2 C1 S1 125.2(6) . . ?
C6 C1 S1 114.4(6) . . ?
P4 Pd2 P2 171.33(8) . . ?
P4 Pd2 S1 85.63(8) . . ?
P2 Pd2 S1 85.88(8) . . ?
P4 Pd2 Cl2 91.94(7) . . ?
P2 Pd2 Cl2 94.70(7) . . ?
S1 Pd2 Cl2 151.95(8) . . ?
P4 Pd2 Pd1 91.01(5) . . ?
P2 Pd2 Pd1 89.30(5) . . ?
S1 Pd2 Pd1 80.03(5) . . ?
Cl2 Pd2 Pd1 127.99(6) . . ?
C26 P2 C20 104.6(3) . . ?
C26 P2 C7 104.5(4) . . ?
C20 P2 C7 105.5(3) . . ?
C26 P2 Pd2 122.1(3) . . ?
C20 P2 Pd2 106.5(3) . . ?
C7 P2 Pd2 112.3(2) . . ?
C1 C2 C3 117.2(7) . . ?
C1 C2 Pd1 121.6(5) . . ?
C3 C2 Pd1 121.2(6) . . ?
C45 P3 C51 100.4(3) . . ?
C45 P3 C32 102.6(4) . . ?
C51 P3 C32 106.3(4) . . ?
C45 P3 Pd1 114.0(2) . . ?
C51 P3 Pd1 121.6(3) . . ?
C32 P3 Pd1 109.9(2) . . ?
C4 C3 C2 123.1(8) . . ?
C39 P4 C32 105.9(4) . . ?
C39 P4 C33 104.5(4) . . ?
C32 P4 C33 102.6(3) . . ?
C39 P4 Pd2 110.4(3) . . ?
C32 P4 Pd2 111.8(2) . . ?
C33 P4 Pd2 120.5(3) . . ?
C3 C4 C5 118.8(8) . . ?
C4 C5 C6 119.7(8) . . ?
C5 C6 C1 120.9(8) . . ?
P2 C7 P1 113.2(3) . . ?
C9 C8 C13 117.8(7) . . ?
C9 C8 P1 124.9(6) . . ?
C13 C8 P1 117.2(6) . . ?
C8 C9 C10 121.2(8) . . ?
C11 C10 C9 119.9(8) . . ?
C12 C11 C10 120.2(8) . . ?
C11 C12 C13 119.8(8) . . ?
C12 C13 C8 120.9(7) . . ?
C15 C14 C19 117.1(8) . . ?
C15 C14 P1 123.2(7) . . ?
C19 C14 P1 119.6(7) . . ?
C14 C15 C16 123.1(10) . . ?
C17 C16 C15 118.3(11) . . ?
C16 C17 C18 122.5(12) . . ?
C17 C18 C19 118.4(11) . . ?
C18 C19 C14 120.6(9) . . ?
C25 C20 C21 117.2(7) . . ?
C25 C20 P2 125.6(6) . . ?
C21 C20 P2 117.1(6) . . ?
C22 C21 C20 121.6(8) . . ?
C23 C22 C21 120.1(8) . . ?
C24 C23 C22 120.6(8) . . ?
C23 C24 C25 119.6(8) . . ?
C20 C25 C24 120.9(8) . . ?
C31 C26 C27 118.6(8) . . ?
C31 C26 P2 120.9(6) . . ?
C27 C26 P2 120.4(6) . . ?
C28 C27 C26 121.2(8) . . ?
C29 C28 C27 119.3(9) . . ?
C28 C29 C30 120.0(10) . . ?
C31 C30 C29 120.4(9) . . ?
C30 C31 C26 120.5(8) . . ?
P4 C32 P3 114.1(4) . . ?
C38 C33 C34 120.8(8) . . ?
C38 C33 P4 120.6(8) . . ?
C34 C33 P4 118.4(7) . . ?
C35 C34 C33 119.6(10) . . ?
C36 C35 C34 119.3(12) . . ?
C37 C36 C35 121.4(12) . . ?
C36 C37 C38 120.2(13) . . ?
C37 C38 C33 118.7(11) . . ?
C44 C39 C40 118.3(10) . . ?
C44 C39 P4 125.9(7) . . ?
C40 C39 P4 115.6(8) . . ?
C39 C40 C41 118.3(11) . . ?
C42 C41 C40 123.2(12) . . ?
C43 C42 C41 116.1(12) . . ?
C42 C43 C44 121.3(11) . . ?
C39 C44 C43 122.8(9) . . ?
C50 C45 C46 118.5(7) . . ?
C50 C45 P3 122.6(6) . . ?
C46 C45 P3 118.7(7) . . ?
C45 C46 C47 120.6(8) . . ?
C48 C47 C46 120.3(9) . . ?
C47 C48 C49 119.4(9) . . ?
C50 C49 C48 120.0(9) . . ?
C45 C50 C49 121.0(8) . . ?
C56 C51 C52 119.9(8) . . ?
C56 C51 P3 120.5(7) . . ?
C52 C51 P3 119.6(7) . . ?
C51 C52 C53 118.1(9) . . ?
C54 C53 C52 120.5(10) . . ?
C55 C54 C53 121.8(9) . . ?
C54 C55 C56 118.6(10) . . ?
C51 C56 C55 121.0(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
Pd1 C2 2.003(7) . ?
Pd1 P1 2.346(2) . ?
Pd1 P3 2.351(2) . ?
Pd1 Cl1 2.389(2) . ?
Pd1 Pd2 3.0064(8) . ?
P1 C14 1.799(9) . ?
P1 C8 1.821(7) . ?
P1 C7 1.838(7) . ?
S1 C1 1.781(7) . ?
S1 Pd2 2.323(2) . ?
C1 C2 1.380(9) . ?
C1 C6 1.390(9) . ?
Pd2 P4 2.292(2) . ?
Pd2 P2 2.311(2) . ?
Pd2 Cl2 2.3645(18) . ?
P2 C26 1.812(8) . ?
P2 C20 1.814(7) . ?
P2 C7 1.837(6) . ?
C2 C3 1.392(9) . ?
P3 C45 1.826(7) . ?
P3 C51 1.842(7) . ?
P3 C32 1.845(7) . ?
C3 C4 1.374(10) . ?
P4 C39 1.808(9) . ?
P4 C32 1.828(6) . ?
P4 C33 1.838(8) . ?
C4 C5 1.374(11) . ?
C5 C6 1.379(10) . ?
C8 C9 1.372(10) . ?
C8 C13 1.389(10) . ?
C9 C10 1.377(10) . ?
C10 C11 1.370(10) . ?
C11 C12 1.357(10) . ?
C12 C13 1.383(9) . ?
C14 C15 1.366(10) . ?
C14 C19 1.413(11) . ?
C15 C16 1.374(13) . ?
C16 C17 1.359(14) . ?
C17 C18 1.366(13) . ?
C18 C19 1.396(12) . ?
C20 C25 1.368(9) . ?
C20 C21 1.379(10) . ?
C21 C22 1.364(11) . ?
C22 C23 1.346(10) . ?
C23 C24 1.346(11) . ?
C24 C25 1.392(10) . ?
C26 C31 1.377(10) . ?
C26 C27 1.386(10) . ?
C27 C28 1.386(11) . ?
C28 C29 1.369(12) . ?
C29 C30 1.382(11) . ?
C30 C31 1.376(12) . ?
C33 C38 1.379(11) . ?
C33 C34 1.379(12) . ?
C34 C35 1.368(11) . ?
C35 C36 1.366(15) . ?
C36 C37 1.360(16) . ?
C37 C38 1.372(13) . ?
C39 C44 1.324(11) . ?
C39 C40 1.368(11) . ?
C40 C41 1.396(15) . ?
C41 C42 1.354(15) . ?
C42 C43 1.353(13) . ?
C43 C44 1.369(13) . ?
C45 C50 1.374(10) . ?
C45 C46 1.384(10) . ?
C46 C47 1.388(10) . ?
C47 C48 1.366(12) . ?
C48 C49 1.384(12) . ?
C49 C50 1.383(10) . ?
C51 C56 1.355(11) . ?
C51 C52 1.395(11) . ?
C52 C53 1.403(12) . ?
C53 C54 1.351(13) . ?
C54 C55 1.349(12) . ?
C55 C56 1.402(10) . ?
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
C2 Pd1 P1 C14 -161.7(3) . . . . ?
P3 Pd1 P1 C14 -154.7(4) . . . . ?
Cl1 Pd1 P1 C14 23.1(3) . . . . ?
Pd2 Pd1 P1 C14 102.9(3) . . . . ?
C2 Pd1 P1 C8 -42.4(4) . . . . ?
P3 Pd1 P1 C8 -35.3(5) . . . . ?
Cl1 Pd1 P1 C8 142.5(3) . . . . ?
Pd2 Pd1 P1 C8 -137.7(3) . . . . ?
C2 Pd1 P1 C7 73.9(3) . . . . ?
P3 Pd1 P1 C7 81.0(4) . . . . ?
Cl1 Pd1 P1 C7 -101.2(3) . . . . ?
Pd2 Pd1 P1 C7 -21.4(3) . . . . ?
Pd2 S1 C1 C2 0.7(7) . . . . ?
Pd2 S1 C1 C6 179.5(5) . . . . ?
C1 S1 Pd2 P4 -90.9(3) . . . . ?
C1 S1 Pd2 P2 90.9(3) . . . . ?
C1 S1 Pd2 Cl2 -176.8(3) . . . . ?
C1 S1 Pd2 Pd1 0.9(3) . . . . ?
C2 Pd1 Pd2 P4 83.7(2) . . . . ?
P1 Pd1 Pd2 P4 167.21(7) . . . . ?
P3 Pd1 Pd2 P4 0.42(8) . . . . ?
Cl1 Pd1 Pd2 P4 -98.38(7) . . . . ?
C2 Pd1 Pd2 P2 -87.6(2) . . . . ?
P1 Pd1 Pd2 P2 -4.12(8) . . . . ?
P3 Pd1 Pd2 P2 -170.91(7) . . . . ?
Cl1 Pd1 Pd2 P2 90.29(8) . . . . ?
C2 Pd1 Pd2 S1 -1.7(2) . . . . ?
P1 Pd1 Pd2 S1 81.82(7) . . . . ?
P3 Pd1 Pd2 S1 -84.97(7) . . . . ?
Cl1 Pd1 Pd2 S1 176.23(8) . . . . ?
C2 Pd1 Pd2 Cl2 177.0(2) . . . . ?
P1 Pd1 Pd2 Cl2 -99.54(9) . . . . ?
P3 Pd1 Pd2 Cl2 93.67(8) . . . . ?
Cl1 Pd1 Pd2 Cl2 -5.13(8) . . . . ?
P4 Pd2 P2 C26 172.5(5) . . . . ?
S1 Pd2 P2 C26 -175.4(3) . . . . ?
Cl2 Pd2 P2 C26 32.7(3) . . . . ?
Pd1 Pd2 P2 C26 -95.4(3) . . . . ?
P4 Pd2 P2 C20 52.7(6) . . . . ?
S1 Pd2 P2 C20 64.8(3) . . . . ?
Cl2 Pd2 P2 C20 -87.1(3) . . . . ?
Pd1 Pd2 P2 C20 144.8(3) . . . . ?
P4 Pd2 P2 C7 -62.3(6) . . . . ?
S1 Pd2 P2 C7 -50.2(3) . . . . ?
Cl2 Pd2 P2 C7 157.9(3) . . . . ?
Pd1 Pd2 P2 C7 29.8(3) . . . . ?
C6 C1 C2 C3 0.3(11) . . . . ?
S1 C1 C2 C3 179.0(5) . . . . ?
C6 C1 C2 Pd1 178.5(5) . . . . ?
S1 C1 C2 Pd1 -2.8(9) . . . . ?
P1 Pd1 C2 C1 -88.6(6) . . . . ?
P3 Pd1 C2 C1 93.0(6) . . . . ?
Cl1 Pd1 C2 C1 -21(3) . . . . ?
Pd2 Pd1 C2 C1 2.8(6) . . . . ?
P1 Pd1 C2 C3 89.5(6) . . . . ?
P3 Pd1 C2 C3 -88.9(6) . . . . ?
Cl1 Pd1 C2 C3 157.6(19) . . . . ?
Pd2 Pd1 C2 C3 -179.1(5) . . . . ?
C2 Pd1 P3 C45 43.7(4) . . . . ?
P1 Pd1 P3 C45 36.6(5) . . . . ?
Cl1 Pd1 P3 C45 -141.2(3) . . . . ?
Pd2 Pd1 P3 C45 139.1(3) . . . . ?
C2 Pd1 P3 C51 164.1(4) . . . . ?
P1 Pd1 P3 C51 157.1(4) . . . . ?
Cl1 Pd1 P3 C51 -20.7(3) . . . . ?
Pd2 Pd1 P3 C51 -100.4(3) . . . . ?
C2 Pd1 P3 C32 -70.9(3) . . . . ?
P1 Pd1 P3 C32 -78.0(4) . . . . ?
Cl1 Pd1 P3 C32 104.3(2) . . . . ?
Pd2 Pd1 P3 C32 24.6(2) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
Pd1 C2 C3 C4 -178.4(6) . . . . ?
P2 Pd2 P4 C39 -51.6(6) . . . . ?
S1 Pd2 P4 C39 -63.6(3) . . . . ?
Cl2 Pd2 P4 C39 88.4(3) . . . . ?
Pd1 Pd2 P4 C39 -143.6(3) . . . . ?
P2 Pd2 P4 C32 66.0(6) . . . . ?
S1 Pd2 P4 C32 53.9(3) . . . . ?
Cl2 Pd2 P4 C32 -154.0(3) . . . . ?
Pd1 Pd2 P4 C32 -26.0(3) . . . . ?
P2 Pd2 P4 C33 -173.5(5) . . . . ?
S1 Pd2 P4 C33 174.4(3) . . . . ?
Cl2 Pd2 P4 C33 -33.6(3) . . . . ?
Pd1 Pd2 P4 C33 94.5(3) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C3 C4 C5 C6 -0.2(13) . . . . ?
C4 C5 C6 C1 0.2(13) . . . . ?
C2 C1 C6 C5 -0.3(12) . . . . ?
S1 C1 C6 C5 -179.1(6) . . . . ?
C26 P2 C7 P1 79.8(5) . . . . ?
C20 P2 C7 P1 -170.2(4) . . . . ?
Pd2 P2 C7 P1 -54.6(5) . . . . ?
C14 P1 C7 P2 -82.9(5) . . . . ?
C8 P1 C7 P2 171.5(4) . . . . ?
Pd1 P1 C7 P2 48.8(5) . . . . ?
C14 P1 C8 C9 -120.1(7) . . . . ?
C7 P1 C8 C9 -10.0(8) . . . . ?
Pd1 P1 C8 C9 110.1(7) . . . . ?
C14 P1 C8 C13 62.4(7) . . . . ?
C7 P1 C8 C13 172.5(6) . . . . ?
Pd1 P1 C8 C13 -67.3(6) . . . . ?
C13 C8 C9 C10 2.4(13) . . . . ?
P1 C8 C9 C10 -175.1(7) . . . . ?
C8 C9 C10 C11 -0.7(14) . . . . ?
C9 C10 C11 C12 -0.3(14) . . . . ?
C10 C11 C12 C13 -0.5(14) . . . . ?
C11 C12 C13 C8 2.2(13) . . . . ?
C9 C8 C13 C12 -3.1(12) . . . . ?
P1 C8 C13 C12 174.5(6) . . . . ?
C8 P1 C14 C15 79.8(7) . . . . ?
C7 P1 C14 C15 -28.1(8) . . . . ?
Pd1 P1 C14 C15 -154.2(6) . . . . ?
C8 P1 C14 C19 -96.7(6) . . . . ?
C7 P1 C14 C19 155.4(6) . . . . ?
Pd1 P1 C14 C19 29.2(7) . . . . ?
C19 C14 C15 C16 -1.4(13) . . . . ?
P1 C14 C15 C16 -178.0(8) . . . . ?
C14 C15 C16 C17 0.8(16) . . . . ?
C15 C16 C17 C18 1.2(18) . . . . ?
C16 C17 C18 C19 -2.5(17) . . . . ?
C17 C18 C19 C14 1.9(14) . . . . ?
C15 C14 C19 C18 0.0(12) . . . . ?
P1 C14 C19 C18 176.7(7) . . . . ?
C26 P2 C20 C25 86.5(8) . . . . ?
C7 P2 C20 C25 -23.4(8) . . . . ?
Pd2 P2 C20 C25 -142.9(7) . . . . ?
C26 P2 C20 C21 -94.2(7) . . . . ?
C7 P2 C20 C21 155.9(7) . . . . ?
Pd2 P2 C20 C21 36.4(7) . . . . ?
C25 C20 C21 C22 -0.1(13) . . . . ?
P2 C20 C21 C22 -179.5(7) . . . . ?
C20 C21 C22 C23 1.0(15) . . . . ?
C21 C22 C23 C24 -2.4(15) . . . . ?
C22 C23 C24 C25 2.9(15) . . . . ?
C21 C20 C25 C24 0.7(13) . . . . ?
P2 C20 C25 C24 -180.0(7) . . . . ?
C23 C24 C25 C20 -2.1(15) . . . . ?
C20 P2 C26 C31 142.7(7) . . . . ?
C7 P2 C26 C31 -106.6(7) . . . . ?
Pd2 P2 C26 C31 22.0(8) . . . . ?
C20 P2 C26 C27 -41.0(7) . . . . ?
C7 P2 C26 C27 69.7(7) . . . . ?
Pd2 P2 C26 C27 -161.7(5) . . . . ?
C31 C26 C27 C28 -1.1(12) . . . . ?
P2 C26 C27 C28 -177.5(7) . . . . ?
C26 C27 C28 C29 0.1(14) . . . . ?
C27 C28 C29 C30 1.4(15) . . . . ?
C28 C29 C30 C31 -1.9(16) . . . . ?
C29 C30 C31 C26 0.9(15) . . . . ?
C27 C26 C31 C30 0.6(13) . . . . ?
P2 C26 C31 C30 177.0(7) . . . . ?
C39 P4 C32 P3 172.7(4) . . . . ?
C33 P4 C32 P3 -78.1(5) . . . . ?
Pd2 P4 C32 P3 52.4(4) . . . . ?
C45 P3 C32 P4 -172.6(4) . . . . ?
C51 P3 C32 P4 82.4(4) . . . . ?
Pd1 P3 C32 P4 -51.0(4) . . . . ?
C39 P4 C33 C38 32.8(8) . . . . ?
C32 P4 C33 C38 -77.5(7) . . . . ?
Pd2 P4 C33 C38 157.5(6) . . . . ?
C39 P4 C33 C34 -152.9(7) . . . . ?
C32 P4 C33 C34 96.8(7) . . . . ?
Pd2 P4 C33 C34 -28.2(8) . . . . ?
C38 C33 C34 C35 1.3(13) . . . . ?
P4 C33 C34 C35 -173.0(6) . . . . ?
C33 C34 C35 C36 -1.9(13) . . . . ?
C34 C35 C36 C37 0.2(18) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C36 C37 C38 C33 -2.7(17) . . . . ?
C34 C33 C38 C37 1.0(13) . . . . ?
P4 C33 C38 C37 175.2(8) . . . . ?
C32 P4 C39 C44 -6.4(9) . . . . ?
C33 P4 C39 C44 -114.3(9) . . . . ?
Pd2 P4 C39 C44 114.8(8) . . . . ?
C32 P4 C39 C40 177.9(8) . . . . ?
C33 P4 C39 C40 70.0(9) . . . . ?
Pd2 P4 C39 C40 -60.9(9) . . . . ?
C44 C39 C40 C41 0.5(19) . . . . ?
P4 C39 C40 C41 176.6(11) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 C43 -2(2) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C40 C39 C44 C43 -1.5(17) . . . . ?
P4 C39 C44 C43 -177.1(9) . . . . ?
C42 C43 C44 C39 1(2) . . . . ?
C51 P3 C45 C50 127.9(7) . . . . ?
C32 P3 C45 C50 18.4(7) . . . . ?
Pd1 P3 C45 C50 -100.4(6) . . . . ?
C51 P3 C45 C46 -57.5(7) . . . . ?
C32 P3 C45 C46 -167.0(6) . . . . ?
Pd1 P3 C45 C46 74.2(6) . . . . ?
C50 C45 C46 C47 2.0(11) . . . . ?
P3 C45 C46 C47 -172.8(6) . . . . ?
C45 C46 C47 C48 -3.8(13) . . . . ?
C46 C47 C48 C49 2.8(15) . . . . ?
C47 C48 C49 C50 -0.1(15) . . . . ?
C46 C45 C50 C49 0.8(12) . . . . ?
P3 C45 C50 C49 175.3(6) . . . . ?
C48 C49 C50 C45 -1.7(14) . . . . ?
C45 P3 C51 C56 114.8(7) . . . . ?
C32 P3 C51 C56 -138.6(6) . . . . ?
Pd1 P3 C51 C56 -12.0(8) . . . . ?
C45 P3 C51 C52 -66.8(7) . . . . ?
C32 P3 C51 C52 39.8(7) . . . . ?
Pd1 P3 C51 C52 166.4(5) . . . . ?
C56 C51 C52 C53 -0.8(12) . . . . ?
P3 C51 C52 C53 -179.1(7) . . . . ?
C51 C52 C53 C54 -0.8(15) . . . . ?
C52 C53 C54 C55 1.9(16) . . . . ?
C53 C54 C55 C56 -1.4(15) . . . . ?
C52 C51 C56 C55 1.2(12) . . . . ?
P3 C51 C56 C55 179.6(6) . . . . ?
C54 C55 C56 C51 -0.1(13) . . . . ?
