#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/28/7012866.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_7012866
loop_
_publ_author_name
'Anna M. Williamson'
'Gareth R. Owen'
'D. Michael P. Mingos'
'Ramón Vilar'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Synthesis and structural characterisation of the palladium cluster
 compounds [Pd3(μ-SO2)2(μ-PPh2py)2(PBz3)2] and
 [Pd4(μ-SO2)2(μ3-S)(CNR)(PBz3)4] (R =tBu, 2,6-dimethylphenyl
 and cyclohexyl)
;
_journal_issue                   12
_journal_name_full               'Dalton Trans.'
_journal_page_first              2526
_journal_page_last               2532
_journal_paper_doi               10.1039/b302034g
_journal_year                    2003
_chemical_formula_sum            'C79 H76 Cl6 N2 O4 P4 Pd3 S2'
_chemical_formula_weight         1837.32
_chemical_name_systematic
; 
? 
;
_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
_cell_angle_alpha                95.190(9)
_cell_angle_beta                 100.051(8)
_cell_angle_gamma                97.313(7)
_cell_formula_units_Z            2
_cell_length_a                   13.9578(11)
_cell_length_b                   14.4750(12)
_cell_length_c                   20.1575(15)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      11.28
_cell_volume                     3950.9(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12271
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.24
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.971
_exptl_absorpt_correction_T_max  0.4395
_exptl_absorpt_correction_T_min  0.3205
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.926
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00054(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         10994
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0707P)²+6.6648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1424
_refine_ls_wR_factor_obs         0.1235
_reflns_number_observed          9349
_reflns_number_total             11712
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b302034g.txt
_cod_data_source_block           Compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+6.6648P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+6.6648P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3950.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C79 H76 N2 O4 P4 S2 Cl6 Pd3'
_cod_database_code               7012866
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 0.79852(3) 0.67013(3) 0.72052(2) 0.02525(14) Uani 1 d . .
Pd2 Pd 0.68457(3) 0.61383(3) 0.80706(2) 0.02821(14) Uani 1 d . .
Pd3 Pd 0.71574(3) 0.78118(3) 0.63680(2) 0.02783(14) Uani 1 d . .
S1 S 0.64095(11) 0.56948(10) 0.69792(7) 0.0282(3) Uani 1 d . .
S2 S 0.77559(12) 0.83155(10) 0.74447(7) 0.0309(3) Uani 1 d . .
P1 P 0.90758(11) 0.64701(11) 0.81510(8) 0.0297(3) Uani 1 d . .
P2 P 0.85712(12) 0.64286(11) 0.62062(8) 0.0314(3) Uani 1 d . .
P3 P 0.54498(12) 0.54688(12) 0.83795(8) 0.0338(4) Uani 1 d . .
P4 P 0.65948(12) 0.91561(11) 0.60876(8) 0.0323(3) Uani 1 d . .
O1 O 0.6436(4) 0.4707(3) 0.6773(3) 0.0436(11) Uani 1 d . .
O2 O 0.5488(4) 0.5980(4) 0.6659(3) 0.0439(12) Uani 1 d . .
O3 O 0.7017(4) 0.8584(4) 0.7837(3) 0.0456(12) Uani 1 d . .
O4 O 0.8651(4) 0.9028(4) 0.7575(2) 0.0432(11) Uani 1 d . .
N1 N 0.7846(4) 0.6922(4) 0.8963(3) 0.0340(12) Uani 1 d . .
C2 C 0.7565(6) 0.7317(6) 0.9500(4) 0.045(2) Uani 1 d . .
H2A H 0.6891(6) 0.7228(6) 0.9517(4) 0.054 Uiso 1 calc R .
C3 C 0.8206(6) 0.7853(6) 1.0037(4) 0.049(2) Uani 1 d . .
H3A H 0.7972(6) 0.8143(6) 1.0401(4) 0.058 Uiso 1 calc R .
C4 C 0.9209(6) 0.7953(6) 1.0023(4) 0.053(2) Uani 1 d . .
H4A H 0.9671(6) 0.8294(6) 1.0386(4) 0.064 Uiso 1 calc R .
C5 C 0.9508(6) 0.7544(6) 0.9466(4) 0.046(2) Uani 1 d . .
H5A H 1.0180(6) 0.7605(6) 0.9446(4) 0.055 Uiso 1 calc R .
C6 C 0.8822(5) 0.7041(5) 0.8938(3) 0.0317(13) Uani 1 d . .
N7 N 0.6848(4) 0.6684(4) 0.5525(3) 0.0318(11) Uani 1 d . .
C8 C 0.6005(6) 0.6497(5) 0.5058(4) 0.043(2) Uani 1 d . .
H8A H 0.5534(6) 0.6905(5) 0.5072(4) 0.052 Uiso 1 calc R .
C9 C 0.5802(6) 0.5742(6) 0.4564(4) 0.051(2) Uani 1 d . .
H9A H 0.5208(6) 0.5634(6) 0.4247(4) 0.062 Uiso 1 calc R .
C10 C 0.6495(8) 0.5151(7) 0.4551(4) 0.061(2) Uani 1 d . .
H10A H 0.6375(8) 0.4625(7) 0.4222(4) 0.074 Uiso 1 calc R .
C11 C 0.7370(7) 0.5324(6) 0.5017(4) 0.050(2) Uani 1 d . .
H11A H 0.7849(7) 0.4924(6) 0.5007(4) 0.060 Uiso 1 calc R .
C12 C 0.7525(5) 0.6098(5) 0.5498(3) 0.039(2) Uani 1 d . .
C13 C 0.9806(4) 0.5147(3) 0.8963(2) 0.046(2) Uani 1 d G .
H13A H 1.0157(4) 0.5665(3) 0.9260(2) 0.055 Uiso 1 calc R .
C14 C 0.9914(4) 0.4242(3) 0.9111(2) 0.058(2) Uani 1 d G .
H14A H 1.0338(6) 0.4149(5) 0.9508(3) 0.069 Uiso 1 calc R .
C15 C 0.9395(4) 0.3476(2) 0.8672(3) 0.055(2) Uani 1 d G .
H15A H 0.9468(6) 0.2864(3) 0.8772(4) 0.066 Uiso 1 calc R .
C16 C 0.8767(4) 0.3615(3) 0.8086(3) 0.067(3) Uani 1 d G .
H16A H 0.8416(6) 0.3097(3) 0.7789(4) 0.080 Uiso 1 calc R .
C17 C 0.8659(4) 0.4520(3) 0.7938(2) 0.056(2) Uani 1 d G .
H17A H 0.8235(6) 0.4614(4) 0.7541(3) 0.068 Uiso 1 calc R .
C18 C 0.9178(4) 0.5286(2) 0.8377(2) 0.0324(13) Uani 1 d G .
C19 C 1.1028(3) 0.6390(3) 0.8010(3) 0.051(2) Uani 1 d G .
H19A H 1.0850(3) 0.5736(3) 0.7950(3) 0.061 Uiso 1 calc R .
C20 C 1.1974(3) 0.6781(4) 0.7966(4) 0.067(3) Uani 1 d G .
H20A H 1.2436(4) 0.6391(5) 0.7876(5) 0.081 Uiso 1 calc R .
C21 C 1.2237(3) 0.7750(4) 0.8055(4) 0.065(2) Uani 1 d G .
H21A H 1.2876(3) 0.8014(5) 0.8025(5) 0.078 Uiso 1 calc R .
C22 C 1.1553(4) 0.8327(3) 0.8187(4) 0.069(3) Uani 1 d G .
H22A H 1.1731(5) 0.8982(3) 0.8247(5) 0.082 Uiso 1 calc R .
C23 C 1.0607(3) 0.7936(3) 0.8231(3) 0.060(2) Uani 1 d G .
H23A H 1.0145(5) 0.8327(4) 0.8321(5) 0.072 Uiso 1 calc R .
C24 C 1.0344(3) 0.6968(3) 0.8143(3) 0.0342(14) Uani 1 d G .
C25 C 0.8871(3) 0.4582(3) 0.6258(3) 0.060(2) Uani 1 d G .
H25A H 0.8194(3) 0.4473(3) 0.6263(3) 0.072 Uiso 1 calc R .
C26 C 0.9429(5) 0.3855(3) 0.6330(4) 0.072(3) Uani 1 d G .
H26A H 0.9129(6) 0.3254(3) 0.6384(5) 0.086 Uiso 1 calc R .
C27 C 1.0430(4) 0.4016(4) 0.6323(3) 0.069(3) Uani 1 d G .
H27A H 1.0807(6) 0.3524(5) 0.6372(5) 0.083 Uiso 1 calc R .
C28 C 1.0874(3) 0.4905(4) 0.6244(3) 0.067(3) Uani 1 d G .
H28A H 1.1551(3) 0.5014(6) 0.6239(5) 0.081 Uiso 1 calc R .
C29 C 1.0316(3) 0.5632(3) 0.6172(3) 0.055(2) Uani 1 d G .
H29A H 1.0616(5) 0.6233(4) 0.6119(5) 0.066 Uiso 1 calc R .
C30 C 0.9315(3) 0.5471(3) 0.6179(3) 0.039(2) Uani 1 d G .
C31 C 0.9508(5) 0.7256(4) 0.5236(2) 0.064(3) Uani 1 d G .
H31A H 0.9281(5) 0.6686(4) 0.4957(2) 0.077 Uiso 1 calc R .
C32 C 1.0050(5) 0.7985(5) 0.4997(2) 0.077(3) Uani 1 d G .
H32A H 1.0189(8) 0.7908(7) 0.4558(3) 0.092 Uiso 1 calc R .
C33 C 1.0387(5) 0.8828(4) 0.5409(4) 0.072(3) Uani 1 d G .
H33A H 1.0753(7) 0.9321(5) 0.5248(5) 0.087 Uiso 1 calc R .
C34 C 1.0181(5) 0.8941(3) 0.6060(4) 0.098(5) Uani 1 d G .
H34A H 1.0409(8) 0.9511(4) 0.6338(5) 0.118 Uiso 1 calc R .
C35 C 0.9639(5) 0.8212(4) 0.6298(3) 0.074(3) Uani 1 d G .
H35A H 0.9500(7) 0.8289(6) 0.6738(3) 0.089 Uiso 1 calc R .
C36 C 0.9303(4) 0.7370(3) 0.5886(2) 0.0364(14) Uani 1 d G .
C37 C 0.4778(6) 0.4451(6) 0.7784(4) 0.046(2) Uani 1 d . .
H37A H 0.4633(6) 0.4655(6) 0.7331(4) 0.055 Uiso 1 calc R .
H37B H 0.5215(6) 0.3975(6) 0.7762(4) 0.055 Uiso 1 calc R .
C38 C 0.2937(4) 0.4313(4) 0.7722(3) 0.057(2) Uani 1 d G .
H38A H 0.2924(4) 0.4801(4) 0.7444(3) 0.068 Uiso 1 calc R .
C39 C 0.2074(3) 0.3914(4) 0.7903(3) 0.064(2) Uani 1 d G .
H39A H 0.1478(3) 0.4132(6) 0.7747(5) 0.077 Uiso 1 calc R .
C40 C 0.2092(3) 0.3194(4) 0.8314(3) 0.066(3) Uani 1 d G .
H40A H 0.1508(4) 0.2924(6) 0.8436(5) 0.079 Uiso 1 calc R .
C41 C 0.2974(4) 0.2872(4) 0.8544(3) 0.068(3) Uani 1 d G .
H41A H 0.2986(6) 0.2384(5) 0.8822(4) 0.081 Uiso 1 calc R .
C42 C 0.3837(3) 0.3271(4) 0.8363(3) 0.055(2) Uani 1 d G .
H42A H 0.4433(4) 0.3053(5) 0.8519(4) 0.066 Uiso 1 calc R .
C43 C 0.3818(3) 0.3992(4) 0.7952(3) 0.044(2) Uani 1 d G .
C44 C 0.5521(5) 0.5111(5) 0.9235(3) 0.0387(15) Uani 1 d . .
H44A H 0.5551(5) 0.5674(5) 0.9551(3) 0.046 Uiso 1 calc R .
H44B H 0.4907(5) 0.4705(5) 0.9244(3) 0.046 Uiso 1 calc R .
C45 C 0.6514(4) 0.3776(4) 0.9160(2) 0.056(2) Uani 1 d G .
H45A H 0.6137(4) 0.3557(4) 0.8727(2) 0.067 Uiso 1 calc R .
C46 C 0.7222(4) 0.3268(4) 0.9457(3) 0.070(3) Uani 1 d G .
H46A H 0.7324(6) 0.2707(5) 0.9226(4) 0.084 Uiso 1 calc R .
C47 C 0.7778(4) 0.3592(4) 1.0096(3) 0.072(3) Uani 1 d G .
H47A H 0.8257(6) 0.3249(6) 1.0297(4) 0.087 Uiso 1 calc R .
C48 C 0.7626(4) 0.4422(5) 1.0439(2) 0.067(3) Uani 1 d G .
H48A H 0.8003(6) 0.4641(6) 1.0871(3) 0.080 Uiso 1 calc R .
C49 C 0.6919(4) 0.4930(3) 1.0141(2) 0.052(2) Uani 1 d G .
H49A H 0.6816(6) 0.5492(4) 1.0373(3) 0.062 Uiso 1 calc R .
C50 C 0.6362(3) 0.4606(3) 0.9502(2) 0.042(2) Uani 1 d G .
C51 C 0.4497(5) 0.6238(6) 0.8371(4) 0.041(2) Uani 1 d . .
H51A H 0.4272(5) 0.6361(6) 0.7904(4) 0.049 Uiso 1 calc R .
H51B H 0.3933(5) 0.5910(6) 0.8527(4) 0.049 Uiso 1 calc R .
C52 C 0.4655(5) 0.7296(4) 0.9465(3) 0.058(2) Uani 1 d G .
H52A H 0.4306(5) 0.6807(4) 0.9641(3) 0.070 Uiso 1 calc R .
C53 C 0.4983(6) 0.8155(4) 0.9858(3) 0.077(3) Uani 1 d G .
H53A H 0.4855(8) 0.8246(6) 1.0300(3) 0.092 Uiso 1 calc R .
C54 C 0.5498(6) 0.8879(4) 0.9597(3) 0.083(3) Uani 1 d G .
H54A H 0.5720(8) 0.9459(4) 0.9863(5) 0.100 Uiso 1 calc R .
C55 C 0.5687(5) 0.8744(3) 0.8943(3) 0.071(3) Uani 1 d G .
H55A H 0.6036(7) 0.9233(4) 0.8767(5) 0.085 Uiso 1 calc R .
C56 C 0.5359(4) 0.7885(4) 0.8550(2) 0.055(2) Uani 1 d G .
H56A H 0.5487(7) 0.7794(5) 0.8108(3) 0.066 Uiso 1 calc R .
C57 C 0.4843(4) 0.7162(3) 0.8811(2) 0.045(2) Uani 1 d G .
C58 C 0.5721(5) 0.9538(5) 0.6594(4) 0.041(2) Uani 1 d . .
H58A H 0.6036(5) 0.9607(5) 0.7074(4) 0.049 Uiso 1 calc R .
H58B H 0.5587(5) 1.0160(5) 0.6482(4) 0.049 Uiso 1 calc R .
C59 C 0.4717(3) 0.7964(3) 0.6622(3) 0.047(2) Uani 1 d G .
H59A H 0.5307(3) 0.7712(3) 0.6722(3) 0.056 Uiso 1 calc R .
C60 C 0.3821(4) 0.7404(3) 0.6591(3) 0.054(2) Uani 1 d G .
H60A H 0.3804(5) 0.6773(3) 0.6669(4) 0.064 Uiso 1 calc R .
C61 C 0.2949(3) 0.7778(4) 0.6444(3) 0.067(3) Uani 1 d G .
H61A H 0.2343(3) 0.7399(5) 0.6423(5) 0.080 Uiso 1 calc R .
C62 C 0.2974(3) 0.8712(4) 0.6329(3) 0.067(3) Uani 1 d G .
H62A H 0.2384(3) 0.8965(6) 0.6229(5) 0.080 Uiso 1 calc R .
C63 C 0.3870(4) 0.9273(3) 0.6360(3) 0.049(2) Uani 1 d G .
H63A H 0.3887(5) 0.9904(3) 0.6281(4) 0.059 Uiso 1 calc R .
C64 C 0.4742(3) 0.8899(3) 0.6507(3) 0.041(2) Uani 1 d G .
C65 C 0.7593(5) 1.0181(5) 0.6289(4) 0.040(2) Uani 1 d . .
H65A H 0.7896(5) 1.0211(5) 0.6769(4) 0.048 Uiso 1 calc R .
H65B H 0.8098(5) 1.0061(5) 0.6024(4) 0.048 Uiso 1 calc R .
C66 C 0.7099(4) 1.1712(3) 0.6689(2) 0.045(2) Uani 1 d G .
H66A H 0.7139(4) 1.1519(3) 0.7124(2) 0.054 Uiso 1 calc R .
C67 C 0.6826(4) 1.2581(3) 0.6569(2) 0.048(2) Uani 1 d G .
H67A H 0.6682(6) 1.2976(4) 0.6923(3) 0.058 Uiso 1 calc R .
C68 C 0.6767(4) 1.2867(3) 0.5924(2) 0.051(2) Uani 1 d G .
H68A H 0.6582(6) 1.3455(3) 0.5843(3) 0.061 Uiso 1 calc R .
C69 C 0.6980(5) 1.2282(3) 0.5400(2) 0.057(2) Uani 1 d G .
H69A H 0.6939(7) 1.2475(5) 0.4964(2) 0.068 Uiso 1 calc R .
C70 C 0.7252(4) 1.1413(3) 0.5520(2) 0.049(2) Uani 1 d G .
H70A H 0.7396(6) 1.1018(4) 0.5166(2) 0.059 Uiso 1 calc R .
C71 C 0.7312(4) 1.1128(2) 0.6164(2) 0.0392(15) Uani 1 d G .
C72 C 0.5947(5) 0.9215(5) 0.5229(4) 0.0381(15) Uani 1 d . .
H72A H 0.5265(5) 0.8919(5) 0.5191(4) 0.046 Uiso 1 calc R .
H72B H 0.5930(5) 0.9877(5) 0.5168(4) 0.046 Uiso 1 calc R .
C73 C 0.7362(3) 0.8837(5) 0.4640(2) 0.059(2) Uani 1 d G .
H73A H 0.7817(3) 0.9150(5) 0.5018(2) 0.070 Uiso 1 calc R .
C74 C 0.7692(3) 0.8447(6) 0.4081(3) 0.077(3) Uani 1 d G .
H74A H 0.8369(4) 0.8497(8) 0.4081(4) 0.092 Uiso 1 calc R .
C75 C 0.7019(5) 0.7984(6) 0.3523(2) 0.083(3) Uani 1 d G .
H75A H 0.7241(7) 0.7720(8) 0.3145(3) 0.100 Uiso 1 calc R .
C76 C 0.6016(5) 0.7910(5) 0.3524(2) 0.072(3) Uani 1 d G .
H76A H 0.5561(6) 0.7597(7) 0.3147(3) 0.087 Uiso 1 calc R .
C77 C 0.5687(3) 0.8300(4) 0.4083(3) 0.057(2) Uani 1 d G .
H77A H 0.5009(3) 0.8250(7) 0.4084(4) 0.068 Uiso 1 calc R .
C78 C 0.6360(3) 0.8763(4) 0.4642(2) 0.042(2) Uani 1 d G .
C80 C 0.8346(11) 0.0070(8) 0.9067(6) 0.086(4) Uani 1 d . .
H80A H 0.8973(11) -0.0118(8) 0.8994(6) 0.103 Uiso 1 calc R .
H80B H 0.7829(11) -0.0467(8) 0.8905(6) 0.103 Uiso 1 calc R .
Cl1 Cl 0.8100(4) 0.0998(3) 0.8612(2) 0.1133(12) Uani 1 d . .
Cl2 Cl 0.8405(5) 0.0384(3) 0.9933(2) 0.141(2) Uani 1 d . .
C90 C 0.0029(17) 0.0834(15) 0.7556(8) 0.115(7) Uani 0.75 d PU 1
H90A H -0.0087(17) 0.0191(15) 0.7329(8) 0.137 Uiso 0.75 calc PR 1
H90B H -0.0603(17) 0.0955(15) 0.7666(8) 0.137 Uiso 0.75 calc PR 1
Cl3 Cl 0.0205(6) 0.1502(4) 0.6951(3) 0.109(2) Uani 0.75 d P 1
Cl4 Cl 0.0769(3) 0.0776(3) 0.8333(2) 0.0854(10) Uani 0.75 d P 1
C90' C 0.0775(30) 0.1318(25) 0.7053(18) 0.047(8) Uiso 0.25 d P 2
H90C H 0.1274(30) 0.1841(25) 0.7013(18) 0.056 Uiso 0.25 calc PR 2
H90D H 0.0642(30) 0.0858(25) 0.6648(18) 0.056 Uiso 0.25 calc PR 2
Cl3' Cl -0.0063(15) 0.1596(13) 0.7238(10) 0.103(5) Uiso 0.25 d P 2
Cl4' Cl 0.1066(15) 0.0715(14) 0.7990(11) 0.117(5) Uiso 0.25 d P 2
C100 C 0.4279(19) 0.0429(20) 0.7966(12) 0.175(11) Uani 1 d . .
H10B H 0.4428(19) -0.0199(20) 0.7839(12) 0.210 Uiso 0.70 calc PR 1
H10C H 0.3880(19) 0.0620(20) 0.7566(12) 0.210 Uiso 0.70 calc PR 1
H10D H 0.4438(19) -0.0153(20) 0.8117(12) 0.210 Uiso 0.30 d PR 2
H10E H 0.4136(19) 0.0325(20) 0.7480(12) 0.210 Uiso 0.30 d PR 2
Cl5 Cl 0.5347(4) 0.1174(4) 0.8169(3) 0.1275(14) Uani 1 d . .
Cl6 Cl 0.3582(4) 0.0361(4) 0.8598(4) 0.118(2) Uani 0.70 d P 1
Cl6' Cl 0.3350(13) 0.0546(12) 0.8129(9) 0.118(4) Uiso 0.30 d P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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 P2 112.91(6) . . ?
P1 Pd1 S2 102.73(6) . . ?
P2 Pd1 S2 112.58(6) . . ?
P1 Pd1 S1 116.04(6) . . ?
P2 Pd1 S1 102.88(6) . . ?
S2 Pd1 S1 110.02(6) . . ?
P1 Pd1 Pd3 151.51(5) . . ?
P2 Pd1 Pd3 74.37(4) . . ?
S2 Pd1 Pd3 51.31(4) . . ?
S1 Pd1 Pd3 87.26(4) . . ?
P1 Pd1 Pd2 75.62(4) . . ?
P2 Pd1 Pd2 150.19(5) . . ?
S2 Pd1 Pd2 91.91(4) . . ?
S1 Pd1 Pd2 50.65(4) . . ?
Pd3 Pd1 Pd2 112.43(2) . . ?
S1 Pd2 N1 152.7(2) . . ?
S1 Pd2 P3 97.31(6) . . ?
N1 Pd2 P3 109.80(15) . . ?
S1 Pd2 Pd1 58.86(4) . . ?
N1 Pd2 Pd1 93.87(15) . . ?
P3 Pd2 Pd1 155.79(4) . . ?
N7 Pd3 S2 149.91(15) . . ?
N7 Pd3 P4 113.60(15) . . ?
S2 Pd3 P4 96.45(6) . . ?
N7 Pd3 Pd1 91.19(14) . . ?
S2 Pd3 Pd1 58.73(4) . . ?
P4 Pd3 Pd1 155.13(5) . . ?
O1 S1 O2 111.0(3) . . ?
O1 S1 Pd2 115.2(2) . . ?
O2 S1 Pd2 114.9(2) . . ?
O1 S1 Pd1 115.5(2) . . ?
O2 S1 Pd1 124.0(2) . . ?
Pd2 S1 Pd1 70.49(4) . . ?
O3 S2 O4 111.9(3) . . ?
O3 S2 Pd3 114.4(2) . . ?
O4 S2 Pd3 115.5(2) . . ?
O3 S2 Pd1 122.0(2) . . ?
O4 S2 Pd1 116.8(2) . . ?
Pd3 S2 Pd1 69.96(4) . . ?
C24 P1 C18 103.6(2) . . ?
C24 P1 C6 103.9(3) . . ?
C18 P1 C6 101.0(3) . . ?
C24 P1 Pd1 113.1(2) . . ?
C18 P1 Pd1 120.53(15) . . ?
C6 P1 Pd1 112.8(2) . . ?
C36 P2 C12 101.5(3) . . ?
C36 P2 C30 102.7(2) . . ?
C12 P2 C30 105.6(3) . . ?
C36 P2 Pd1 120.9(2) . . ?
C12 P2 Pd1 109.2(2) . . ?
C30 P2 Pd1 115.3(2) . . ?
C44 P3 C51 100.5(3) . . ?
C44 P3 C37 106.6(4) . . ?
C51 P3 C37 101.0(4) . . ?
C44 P3 Pd2 119.0(2) . . ?
C51 P3 Pd2 113.8(2) . . ?
C37 P3 Pd2 113.8(3) . . ?
C72 P4 C58 101.6(3) . . ?
C72 P4 C65 106.6(3) . . ?
C58 P4 C65 101.0(3) . . ?
C72 P4 Pd3 120.0(2) . . ?
C58 P4 Pd3 113.9(2) . . ?
C65 P4 Pd3 111.7(2) . . ?
C2 N1 C6 118.5(6) . . ?
C2 N1 Pd2 124.8(5) . . ?
C6 N1 Pd2 116.6(4) . . ?
N1 C2 C3 123.7(7) . . ?
C2 C3 C4 118.1(7) . . ?
C5 C4 C3 118.5(7) . . ?
C4 C5 C6 120.2(7) . . ?
N1 C6 C5 121.0(6) . . ?
N1 C6 P1 112.6(5) . . ?
C5 C6 P1 126.4(6) . . ?
C8 N7 C12 117.8(6) . . ?
C8 N7 Pd3 124.8(5) . . ?
C12 N7 Pd3 117.3(4) . . ?
N7 C8 C9 123.4(8) . . ?
C10 C9 C8 117.7(7) . . ?
C9 C10 C11 120.5(7) . . ?
C12 C11 C10 118.6(8) . . ?
N7 C12 C11 122.0(7) . . ?
N7 C12 P2 110.9(5) . . ?
C11 C12 P2 126.9(6) . . ?
C14 C13 C18 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 P1 119.3(2) . . ?
C13 C18 P1 120.6(2) . . ?
C20 C19 C24 120.0 . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 P1 119.3(3) . . ?
C19 C24 P1 120.6(3) . . ?
C26 C25 C30 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 P2 122.2(3) . . ?
C25 C30 P2 117.3(3) . . ?
C32 C31 C36 120.0 . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 P2 119.2(3) . . ?
C31 C36 P2 120.8(3) . . ?
C43 C37 P3 116.2(5) . . ?
C39 C38 C43 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 C37 119.4(5) . . ?
C38 C43 C37 120.6(5) . . ?
C50 C44 P3 117.8(4) . . ?
C46 C45 C50 120.0 . . ?
C47 C46 C45 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 C44 118.3(4) . . ?
C45 C50 C44 121.3(4) . . ?
C57 C51 P3 113.6(5) . . ?
C53 C52 C57 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C57 120.0 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 C51 118.7(4) . . ?
C52 C57 C51 121.3(4) . . ?
C64 C58 P4 116.2(5) . . ?
C60 C59 C64 120.0 . . ?
C61 C60 C59 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 C58 119.4(4) . . ?
C59 C64 C58 120.4(4) . . ?
C71 C65 P4 117.3(5) . . ?
C67 C66 C71 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C71 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 C65 119.8(4) . . ?
C66 C71 C65 120.2(4) . . ?
C78 C72 P4 117.3(4) . . ?
C74 C73 C78 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 C72 117.4(4) . . ?
C73 C78 C72 122.6(4) . . ?
Cl1 C80 Cl2 110.7(7) . . ?
Cl3 C90 Cl4 130.3(11) . . ?
Cl3' C90' Cl4' 89.0(19) . . ?
Cl6' C100 Cl5 128.8(18) . . ?
Cl5 C100 Cl6 115.6(11) . . ?
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 2.301(2) . ?
Pd1 P2 2.322(2) . ?
Pd1 S2 2.416(2) . ?
Pd1 S1 2.425(2) . ?
Pd1 Pd3 2.6552(6) . ?
Pd1 Pd2 2.6708(6) . ?
Pd2 S1 2.1910(15) . ?
Pd2 N1 2.197(5) . ?
Pd2 P3 2.275(2) . ?
Pd3 N7 2.191(5) . ?
Pd3 S2 2.206(2) . ?
Pd3 P4 2.271(2) . ?
S1 O1 1.460(5) . ?
S1 O2 1.461(5) . ?
S2 O3 1.473(5) . ?
S2 O4 1.483(5) . ?
P1 C24 1.828(4) . ?
P1 C18 1.829(4) . ?
P1 C6 1.833(6) . ?
P2 C36 1.830(4) . ?
P2 C12 1.837(7) . ?
P2 C30 1.837(4) . ?
P3 C44 1.834(7) . ?
P3 C51 1.838(7) . ?
P3 C37 1.851(7) . ?
P4 C72 1.822(6) . ?
P4 C58 1.828(7) . ?
P4 C65 1.864(7) . ?
N1 C2 1.320(10) . ?
N1 C6 1.362(9) . ?
C2 C3 1.381(11) . ?
C3 C4 1.395(12) . ?
C4 C5 1.375(12) . ?
C5 C6 1.380(10) . ?
N7 C8 1.352(9) . ?
N7 C12 1.353(10) . ?
C8 C9 1.376(12) . ?
C9 C10 1.373(14) . ?
C10 C11 1.385(13) . ?
C11 C12 1.381(11) . ?
C13 C14 1.39 . ?
C13 C18 1.39 . ?
C14 C15 1.39 . ?
C15 C16 1.39 . ?
C16 C17 1.39 . ?
C17 C18 1.39 . ?
C19 C20 1.39 . ?
C19 C24 1.39 . ?
C20 C21 1.39 . ?
C21 C22 1.39 . ?
C22 C23 1.39 . ?
C23 C24 1.39 . ?
C25 C26 1.39 . ?
C25 C30 1.39 . ?
C26 C27 1.39 . ?
C27 C28 1.39 . ?
C28 C29 1.39 . ?
C29 C30 1.39 . ?
C31 C32 1.39 . ?
C31 C36 1.39 . ?
C32 C33 1.39 . ?
C33 C34 1.39 . ?
C34 C35 1.39 . ?
C35 C36 1.39 . ?
C37 C43 1.524(8) . ?
C38 C39 1.39 . ?
C38 C43 1.39 . ?
C39 C40 1.39 . ?
C40 C41 1.39 . ?
C41 C42 1.39 . ?
C42 C43 1.39 . ?
C44 C50 1.507(8) . ?
C45 C46 1.39 . ?
C45 C50 1.39 . ?
C46 C47 1.39 . ?
C47 C48 1.39 . ?
C48 C49 1.39 . ?
C49 C50 1.39 . ?
C51 C57 1.510(9) . ?
C52 C53 1.39 . ?
C52 C57 1.39 . ?
C53 C54 1.39 . ?
C54 C55 1.39 . ?
C55 C56 1.39 . ?
C56 C57 1.39 . ?
C58 C64 1.523(8) . ?
C59 C60 1.39 . ?
C59 C64 1.39 . ?
C60 C61 1.39 . ?
C61 C62 1.39 . ?
C62 C63 1.39 . ?
C63 C64 1.39 . ?
C65 C71 1.504(8) . ?
C66 C67 1.39 . ?
C66 C71 1.39 . ?
C67 C68 1.39 . ?
C68 C69 1.39 . ?
C69 C70 1.39 . ?
C70 C71 1.39 . ?
C72 C78 1.535(8) . ?
C73 C74 1.39 . ?
C73 C78 1.39 . ?
C74 C75 1.39 . ?
C75 C76 1.39 . ?
C76 C77 1.39 . ?
C77 C78 1.39 . ?
C80 Cl1 1.731(14) . ?
C80 Cl2 1.749(12) . ?
C90 Cl3 1.65(2) . ?
C90 Cl4 1.73(2) . ?
C90' Cl3' 1.38(4) . ?
C90' Cl4' 2.15(4) . ?
C100 Cl6' 1.42(3) . ?
C100 Cl5 1.69(2) . ?
C100 Cl6 1.74(3) . ?
