#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:40:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179983 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/77/7027756.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027756
loop_
_publ_author_name
'Arifhodzic-Radojevic, Sanja'
'Burrows, Andrew D.'
'Choi, Nick'
'McPartlin, Mary'
'Mingos, D. Michael P.'
'Tarlton, Stephen V.'
'Vilar, Ramón'
_publ_section_title
;
 Reactivity of the palladium dimer [Pd2(μ-SO2)(μ-dba)(PBz3)2]. Syntheses
 and structural characterisation of [Pd3(μ-SO2)3(PBz3)3],
 [Pd2(μ-SO2)(μ-dppm)(PBz3)2], [Pd(SO2)(PBz3)2],
 [Pd3(μ-CO)2(μ-SO2)(PBz3)3] and [Pd3(μ-SO2)2(CNBut )2(PBz3)3]
 (Bz = benzyl) †
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3981
_journal_paper_doi               10.1039/a906444c
_journal_year                    1999
_chemical_formula_sum            'C74 H64 O6 P4 Pd2 S'
_chemical_formula_weight         1417.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.498(7)
_cell_length_b                   14.064(3)
_cell_length_c                   23.376(13)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      2.15
_cell_volume                     6835(5)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       'Theta/2 theta'
_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  0.1248
_diffrn_reflns_av_sigmaI/netI    0.1506
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11348
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        9.69
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.98317
_exptl_absorpt_correction_T_min  0.79593
_exptl_absorpt_correction_type   Semi-Empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.163
_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     764
_refine_ls_number_reflns         9505
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          2.607
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0923P)²+12.5960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                5296
_reflns_number_total             9505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906444csup1.cif
_cod_data_source_block           ss159
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6835(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_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 -0.29112(4) 1.18448(6) 0.12157(4) 0.0233(2) Uani 1 1 d D . .
Pd2 Pd -0.21658(4) 1.06645(6) 0.20910(4) 0.0238(2) Uani 1 1 d D . .
P1 P -0.36006(13) 1.2247(2) 0.02172(10) 0.0256(7) Uani 1 1 d D . .
P2 P -0.15332(13) 0.93338(18) 0.25041(12) 0.0280(7) Uani 1 1 d D . .
P3 P -0.30763(13) 1.28217(18) 0.19422(11) 0.0219(7) Uani 1 1 d D . .
P4 P -0.24297(13) 1.1309(2) 0.28788(11) 0.0235(7) Uani 1 1 d D . .
S1 S -0.23176(12) 1.06490(17) 0.10864(10) 0.0307(7) Uani 1 1 d D . .
O1 O -0.2644(4) 0.9803(6) 0.0710(3) 0.045(2) Uani 1 1 d . . .
O2 O -0.1781(4) 1.0968(6) 0.0903(4) 0.040(2) Uani 1 1 d . . .
C1 C -0.3138(5) 1.2111(8) 0.2574(5) 0.027(3) Uani 1 1 d . . .
H1A H -0.3539 1.1731 0.2420 0.032 Uiso 1 1 calc R . .
H1B H -0.3151 1.2534 0.2908 0.032 Uiso 1 1 calc R . .
C11A C -0.4224(4) 1.1315(6) -0.0084(5) 0.032(3) Uani 1 1 d D . .
H11P H -0.4531 1.1505 -0.0499 0.039 Uiso 1 1 calc R . .
H11Q H -0.4016 1.0715 -0.0130 0.039 Uiso 1 1 calc R . .
C11B C -0.4092(5) 1.3343(5) 0.0082(5) 0.032(3) Uani 1 1 d D . .
H11R H -0.4353 1.3387 -0.0367 0.038 Uiso 1 1 calc R . .
H11S H -0.4396 1.3267 0.0293 0.038 Uiso 1 1 calc R . .
C11C C -0.3257(5) 1.2303(8) -0.0386(4) 0.031(3) Uani 1 1 d D . .
H11T H -0.2950 1.2841 -0.0290 0.037 Uiso 1 1 calc R . .
H11U H -0.3010 1.1713 -0.0365 0.037 Uiso 1 1 calc R . .
C12B C -0.3750(6) 1.4265(9) 0.0284(5) 0.035(3) Uani 1 1 d U . .
C12A C -0.4588(5) 1.1141(8) 0.0329(5) 0.027(3) Uani 1 1 d . . .
C12C C -0.3744(5) 1.2421(8) -0.1041(5) 0.026(3) Uani 1 1 d . . .
C13A C -0.4310(6) 1.0598(8) 0.0870(5) 0.039(3) Uani 1 1 d . . .
H13A H -0.3889 1.0348 0.0982 0.047 Uiso 1 1 calc R . .
C13B C -0.3096(6) 1.4363(8) 0.0651(5) 0.038(3) Uani 1 1 d . . .
H13B H -0.2833 1.3811 0.0748 0.046 Uiso 1 1 calc R . .
C13C C -0.4016(6) 1.1627(8) -0.1407(5) 0.034(3) Uani 1 1 d . . .
H13C H -0.3887 1.1007 -0.1246 0.041 Uiso 1 1 calc R . .
C14A C -0.4654(6) 1.0428(8) 0.1239(6) 0.040(3) Uani 1 1 d . . .
H14A H -0.4463 1.0064 0.1606 0.048 Uiso 1 1 calc R . .
C14B C -0.2819(7) 1.5230(10) 0.0876(6) 0.055(4) Uani 1 1 d . . .
H14B H -0.2376 1.5266 0.1137 0.066 Uiso 1 1 calc R . .
C14C C -0.4475(6) 1.1738(9) -0.2006(5) 0.040(3) Uani 1 1 d . . .
H14C H -0.4651 1.1195 -0.2255 0.048 Uiso 1 1 calc R . .
C15A C -0.5269(6) 1.0776(9) 0.1085(6) 0.043(3) Uani 1 1 d . . .
H15A H -0.5499 1.0658 0.1344 0.052 Uiso 1 1 calc R . .
C15B C -0.3186(9) 1.6041(11) 0.0722(6) 0.068(5) Uani 1 1 d . . .
H15B H -0.3002 1.6645 0.0867 0.082 Uiso 1 1 calc R . .
C15C C -0.4667(5) 1.2614(10) -0.2230(5) 0.040(3) Uani 1 1 d . . .
H15C H -0.4991 1.2681 -0.2633 0.047 Uiso 1 1 calc R . .
C16B C -0.3831(9) 1.5958(11) 0.0349(7) 0.088(6) Uani 1 1 d . . .
H16B H -0.4086 1.6517 0.0235 0.105 Uiso 1 1 calc R . .
C16A C -0.5545(6) 1.1301(9) 0.0545(6) 0.045(3) Uani 1 1 d . . .
H16B H -0.5971 1.1537 0.0427 0.054 Uiso 1 1 calc R . .
C16C C -0.4401(5) 1.3430(8) -0.1882(5) 0.032(3) Uani 1 1 d . . .
H16C H -0.4536 1.4046 -0.2047 0.039 Uiso 1 1 calc R . .
C17A C -0.5203(6) 1.1478(8) 0.0181(6) 0.036(3) Uani 1 1 d . . .
H17A H -0.5396 1.1846 -0.0184 0.043 Uiso 1 1 calc R . .
C17B C -0.4112(7) 1.5103(10) 0.0141(6) 0.066(5) Uani 1 1 d . . .
H17B H -0.4559 1.5075 -0.0105 0.079 Uiso 1 1 calc R . .
C17C C -0.3936(5) 1.3315(8) -0.1293(5) 0.030(3) Uani 1 1 d . . .
H17C H -0.3745 1.3863 -0.1056 0.036 Uiso 1 1 calc R . .
C21A C -0.1851(5) 0.8170(5) 0.2148(5) 0.034(3) Uani 1 1 d D . .
H21P H -0.1845 0.8155 0.1727 0.040 Uiso 1 1 calc R . .
H21Q H -0.1558 0.7665 0.2394 0.040 Uiso 1 1 calc R . .
C21B C -0.0765(3) 0.9355(8) 0.2386(5) 0.031(3) Uani 1 1 d D . .
H21R H -0.0514 0.8779 0.2577 0.037 Uiso 1 1 calc R . .
H21S H -0.0859 0.9332 0.1937 0.037 Uiso 1 1 calc R . .
C21C C -0.1296(6) 0.9175(8) 0.3349(2) 0.034(3) Uani 1 1 d D . .
H21T H -0.0943 0.9628 0.3558 0.041 Uiso 1 1 calc R . .
H21U H -0.1666 0.9371 0.3451 0.041 Uiso 1 1 calc R . .
C22A C -0.2508(6) 0.7943(7) 0.2101(5) 0.035(3) Uani 1 1 d . . .
C22B C -0.0365(5) 1.0217(9) 0.2656(5) 0.036(3) Uani 1 1 d . . .
C22C C -0.1079(5) 0.8202(8) 0.3639(5) 0.029(3) Uani 1 1 d . . .
C23A C -0.2631(7) 0.7251(9) 0.2457(6) 0.053(4) Uani 1 1 d . . .
H23A H -0.2278 0.6917 0.2748 0.063 Uiso 1 1 calc R . .
C23B C 0.0135(6) 1.0231(9) 0.3239(6) 0.042(3) Uani 1 1 d . . .
H23B H 0.0227 0.9668 0.3482 0.050 Uiso 1 1 calc R . .
C23C C -0.0479(6) 0.7824(8) 0.3688(5) 0.034(3) Uani 1 1 d . . .
H23C H -0.0212 0.8169 0.3529 0.041 Uiso 1 1 calc R . .
C24A C -0.3237(8) 0.7023(11) 0.2411(7) 0.067(5) Uani 1 1 d . . .
H24A H -0.3297 0.6533 0.2663 0.081 Uiso 1 1 calc R . .
C24B C 0.0500(6) 1.1030(11) 0.3475(6) 0.052(4) Uani 1 1 d . . .
H24B H 0.0846 1.1002 0.3867 0.062 Uiso 1 1 calc R . .
C24C C -0.0279(6) 0.6941(10) 0.3971(6) 0.050(4) Uani 1 1 d . . .
H24C H 0.0107 0.6662 0.3976 0.060 Uiso 1 1 calc R . .
C25A C -0.3754(8) 0.7491(11) 0.2008(7) 0.061(4) Uani 1 1 d . . .
H25A H -0.4175 0.7343 0.1983 0.073 Uiso 1 1 calc R . .
C25B C 0.0367(6) 1.1879(10) 0.3145(7) 0.053(4) Uani 1 1 d . . .
H25B H 0.0618 1.2429 0.3313 0.064 Uiso 1 1 calc R . .
C25C C -0.0634(7) 0.6483(9) 0.4238(6) 0.052(4) Uani 1 1 d . . .
H25C H -0.0480 0.5904 0.4453 0.062 Uiso 1 1 calc R . .
C26A C -0.3663(6) 0.8178(9) 0.1638(6) 0.045(3) Uani 1 1 d . . .
H26A H -0.4023 0.8511 0.1355 0.054 Uiso 1 1 calc R . .
C26B C -0.0123(6) 1.1917(9) 0.2580(7) 0.055(4) Uani 1 1 d . . .
H26B H -0.0224 1.2495 0.2353 0.066 Uiso 1 1 calc R . .
C26C C -0.1216(7) 0.6841(10) 0.4204(6) 0.051(4) Uani 1 1 d . . .
H26C H -0.1471 0.6501 0.4378 0.061 Uiso 1 1 calc R . .
C27A C -0.3053(6) 0.8392(8) 0.1671(5) 0.041(3) Uani 1 1 d . . .
H27A H -0.3000 0.8853 0.1397 0.049 Uiso 1 1 calc R . .
C27B C -0.0486(5) 1.1070(9) 0.2333(5) 0.038(3) Uani 1 1 d . . .
H27B H -0.0822 1.1094 0.1934 0.046 Uiso 1 1 calc R . .
C27C C -0.1427(6) 0.7717(10) 0.3906(5) 0.042(3) Uani 1 1 d . . .
H27C H -0.1822 0.7975 0.3892 0.051 Uiso 1 1 calc R . .
C31A C -0.3815(4) 1.3531(7) 0.1729(4) 0.023(3) Uani 1 1 d D . .
C31B C -0.2405(4) 1.3642(7) 0.2308(4) 0.026(3) Uani 1 1 d D . .
C32A C -0.3830(5) 1.4530(8) 0.1766(5) 0.033(3) Uani 1 1 d . . .
H32A H -0.3439 1.4880 0.1914 0.039 Uiso 1 1 calc R . .
C32B C -0.2366(5) 1.4233(7) 0.2794(5) 0.027(3) Uani 1 1 d . . .
H32B H -0.2700 1.4217 0.2949 0.033 Uiso 1 1 calc R . .
C33A C -0.4407(5) 1.4999(9) 0.1589(5) 0.038(3) Uani 1 1 d . . .
H33A H -0.4413 1.5673 0.1615 0.046 Uiso 1 1 calc R . .
C33B C -0.1860(6) 1.4839(8) 0.3056(6) 0.045(3) Uani 1 1 d . . .
H33B H -0.1835 1.5225 0.3398 0.054 Uiso 1 1 calc R . .
C34A C -0.4978(6) 1.4505(8) 0.1375(5) 0.036(3) Uani 1 1 d . . .
H34A H -0.5375 1.4832 0.1270 0.043 Uiso 1 1 calc R . .
C34B C -0.1377(6) 1.4884(9) 0.2814(7) 0.055(4) Uani 1 1 d . . .
H34B H -0.1032 1.5322 0.2977 0.066 Uiso 1 1 calc R . .
C35A C -0.4970(5) 1.3527(8) 0.1314(5) 0.032(3) Uani 1 1 d . . .
H35A H -0.5362 1.3183 0.1147 0.039 Uiso 1 1 calc R . .
C35B C -0.1415(5) 1.4283(9) 0.2338(6) 0.039(3) Uani 1 1 d . . .
H35B H -0.1085 1.4301 0.2179 0.046 Uiso 1 1 calc R . .
C36A C -0.4405(5) 1.3067(8) 0.1493(4) 0.030(3) Uani 1 1 d . . .
H36A H -0.4409 1.2394 0.1456 0.036 Uiso 1 1 calc R . .
C36B C -0.1912(5) 1.3661(9) 0.2087(5) 0.036(3) Uani 1 1 d . . .
H36B H -0.1921 1.3243 0.1765 0.043 Uiso 1 1 calc R . .
C41A C -0.2696(5) 1.0457(6) 0.3326(4) 0.026(3) Uani 1 1 d D . .
C41B C -0.1835(4) 1.2053(6) 0.3467(4) 0.025(3) Uani 1 1 d D . .
C42A C -0.3183(5) 0.9828(8) 0.2991(5) 0.032(3) Uani 1 1 d . . .
H42A H -0.3356 0.9849 0.2551 0.039 Uiso 1 1 calc R . .
C42B C -0.1228(5) 1.2157(8) 0.3441(5) 0.032(3) Uani 1 1 d . . .
H42B H -0.1119 1.1814 0.3145 0.038 Uiso 1 1 calc R . .
C43A C -0.3419(6) 0.9166(9) 0.3297(6) 0.049(4) Uani 1 1 d . . .
H43A H -0.3762 0.8754 0.3066 0.059 Uiso 1 1 calc R . .
C43B C -0.0791(6) 1.2765(9) 0.3851(6) 0.046(3) Uani 1 1 d . . .
H43B H -0.0385 1.2865 0.3825 0.055 Uiso 1 1 calc R . .
C44C C -0.3151(6) 0.9110(9) 0.3948(6) 0.040(3) Uani 1 1 d . . .
H44C H -0.3302 0.8650 0.4158 0.047 Uiso 1 1 calc R . .
C44B C -0.0940(6) 1.3228(9) 0.4296(5) 0.040(3) Uani 1 1 d . . .
H44B H -0.0628 1.3633 0.4581 0.048 Uiso 1 1 calc R . .
C45B C -0.1526(6) 1.3123(8) 0.4341(5) 0.036(3) Uani 1 1 d . . .
H45B H -0.1622 1.3449 0.4651 0.044 Uiso 1 1 calc R . .
C45C C -0.2671(6) 0.9722(9) 0.4271(5) 0.037(3) Uani 1 1 d . . .
H45C H -0.2495 0.9694 0.4711 0.044 Uiso 1 1 calc R . .
C46B C -0.1968(5) 1.2540(7) 0.3930(5) 0.027(3) Uani 1 1 d . . .
H46B H -0.2376 1.2461 0.3956 0.032 Uiso 1 1 calc R . .
C46A C -0.2438(5) 1.0378(8) 0.3977(5) 0.035(3) Uani 1 1 d . . .
H46A H -0.2097 1.0787 0.4216 0.042 Uiso 1 1 calc R . .
O1M O -0.3131(5) 0.9707(8) -0.0580(5) 0.078(3) Uani 1 1 d . . .
C1M C -0.2702(8) 0.9655(14) -0.0851(8) 0.087(6) Uani 1 1 d . . .
O2M O -0.0572(8) 0.9551(15) 0.0775(8) 0.168(8) Uani 1 1 d . . .
C2M C -0.0967(11) 1.0173(17) 0.0374(7) 0.014(7) Uiso 0.61(7) 1 d P A 1
C2M' C -0.122(2) 0.983(3) 0.0334(15) 0.035(13) Uiso 0.39(7) 1 d P A 2
C4M C -0.2060(11) 0.7521(18) 0.0284(11) 0.081(9) Uiso 0.77(3) 1 d P B 1
C4M' C -0.262(3) 0.803(4) 0.017(2) 0.04(2) Uiso 0.23(3) 1 d P B 2
O4 O -0.1812(11) 0.8153(18) 0.0700(9) 0.227(10) Uani 1 1 d . . .
C1B C 0.0486(6) 0.9316(10) 0.5198(6) 0.051(4) Uiso 1 1 d . . .
C2B C 0.0647(7) 1.0235(11) 0.5069(6) 0.056(4) Uiso 1 1 d . . .
C3B C -0.0155(7) 0.9067(10) 0.5115(6) 0.054(4) Uiso 1 1 d . . .
O3M O -0.1396(9) 1.3324(12) 0.0717(8) 0.157(6) Uiso 1 1 d . . .
C3M C -0.1154(6) 1.2809(10) 0.1208(6) 0.026(4) Uiso 0.77(2) 1 d P C 1
C3M' C -0.1925(17) 1.289(2) 0.0593(15) 0.000(11) Uiso 0.23(2) 1 d P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
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
S1 Pd1 P3 144.46(9) . .
S1 Pd1 P1 104.53(10) . .
P3 Pd1 P1 110.99(10) . .
S1 Pd1 Pd2 53.43(5) . .
P3 Pd1 Pd2 92.09(8) . .
P1 Pd1 Pd2 154.57(8) . .
S1 Pd2 P2 104.56(9) . .
S1 Pd2 P4 148.40(9) . .
P2 Pd2 P4 106.61(11) . .
S1 Pd2 Pd1 53.37(5) . .
P2 Pd2 Pd1 157.47(8) . .
P4 Pd2 Pd1 95.10(8) . .
C11B P1 C11A 102.0(5) . .
C11B P1 C11C 103.4(5) . .
C11A P1 C11C 102.5(5) . .
C11B P1 Pd1 120.0(4) . .
C11A P1 Pd1 109.1(4) . .
C11C P1 Pd1 117.5(4) . .
C21B P2 C21A 99.8(5) . .
C21B P2 C21C 104.8(5) . .
C21A P2 C21C 106.1(5) . .
C21B P2 Pd2 112.5(4) . .
C21A P2 Pd2 117.0(4) . .
C21C P2 Pd2 114.9(4) . .
C31B P3 C1 105.7(5) . .
C31B P3 C31A 106.5(5) . .
C1 P3 C31A 100.1(5) . .
C31B P3 Pd1 112.3(4) . .
C1 P3 Pd1 110.4(4) . .
C31A P3 Pd1 120.3(3) . .
C41A P4 C1 101.3(5) . .
C41A P4 C41B 104.3(5) . .
C1 P4 C41B 102.4(5) . .
C41A P4 Pd2 115.8(3) . .
C1 P4 Pd2 112.0(3) . .
C41B P4 Pd2 118.8(3) . .
O1 S1 O2 109.8(5) . .
O1 S1 Pd1 119.6(4) . .
O2 S1 Pd1 113.7(3) . .
O1 S1 Pd2 117.9(3) . .
O2 S1 Pd2 118.7(3) . .
Pd1 S1 Pd2 73.19(9) . .
P3 C1 P4 108.8(5) . .
C12A C11A P1 113.0(7) . .
C12B C11B P1 117.9(7) . .
C12C C11C P1 115.1(7) . .
C13B C12B C17B 116.4(12) . .
C13B C12B C11B 125.1(10) . .
C17B C12B C11B 118.4(11) . .
C17A C12A C13A 118.2(11) . .
C17A C12A C11A 121.6(10) . .
C13A C12A C11A 120.2(10) . .
C17C C12C C13C 118.2(10) . .
C17C C12C C11C 121.2(10) . .
C13C C12C C11C 120.7(10) . .
C14A C13A C12A 119.6(12) . .
C14B C13B C12B 122.5(12) . .
C12C C13C C14C 120.5(11) . .
C15A C14A C13A 121.4(12) . .
C13B C14B C15B 119.6(13) . .
C15C C14C C13C 119.9(11) . .
C14A C15A C16A 118.8(12) . .
C16B C15B C14B 118.5(14) . .
C14C C15C C16C 121.5(11) . .
C17B C16B C15B 122.2(14) . .
C17A C16A C15A 119.9(13) . .
C17C C16C C15C 118.3(11) . .
C12A C17A C16A 122.1(12) . .
C16B C17B C12B 120.7(14) . .
C16C C17C C12C 121.6(11) . .
C22A C21A P2 115.5(7) . .
C22B C21B P2 113.3(7) . .
C22C C21C P2 119.8(7) . .
C23A C22A C27A 115.4(12) . .
C23A C22A C21A 122.3(11) . .
C27A C22A C21A 122.2(11) . .
C27B C22B C23B 115.8(12) . .
C27B C22B C21B 120.6(10) . .
C23B C22B C21B 123.6(11) . .
C27C C22C C23C 118.3(11) . .
C27C C22C C21C 121.0(11) . .
C23C C22C C21C 120.4(10) . .
C24A C23A C22A 123.0(13) . .
C24B C23B C22B 122.5(12) . .
C22C C23C C24C 119.7(12) . .
C23A C24A C25A 120.4(14) . .
C23B C24B C25B 120.7(12) . .
C25C C24C C23C 120.2(13) . .
C26A C25A C24A 119.3(14) . .
C26B C25B C24B 119.7(13) . .
C24C C25C C26C 121.1(13) . .
C25A C26A C27A 120.4(13) . .
C25B C26B C27B 118.9(13) . .
C27C C26C C25C 118.9(12) . .
C26A C27A C22A 121.4(12) . .
C22B C27B C26B 122.3(12) . .
C22C C27C C26C 121.6(12) . .
C36A C31A C32A 116.8(8) . .
C36A C31A P3 118.7(8) . .
C32A C31A P3 124.5(8) . .
C32B C31B C36B 119.0(8) . .
C32B C31B P3 122.9(8) . .
C36B C31B P3 118.1(8) . .
C33A C32A C31A 120.2(11) . .
C33B C32B C31B 121.6(11) . .
C34A C33A C32A 120.8(11) . .
C32B C33B C34B 119.2(12) . .
C33A C34A C35A 119.5(11) . .
C35B C34B C33B 118.7(11) . .
C36A C35A C34A 119.7(12) . .
C36B C35B C34B 121.9(11) . .
C35A C36A C31A 123.0(11) . .
C35B C36B C31B 119.5(11) . .
C46A C41A C42A 117.9(8) . .
C46A C41A P4 125.3(8) . .
C42A C41A P4 116.9(7) . .
C42B C41B C46B 118.7(8) . .
C42B C41B P4 118.1(8) . .
C46B C41B P4 123.1(8) . .
C43A C42A C41A 120.4(10) . .
C43B C42B C41B 118.9(11) . .
C42A C43A C44C 120.1(12) . .
C42B C43B C44B 120.4(12) . .
C45C C44C C43A 119.1(11) . .
C45B C44B C43B 121.8(12) . .
C44B C45B C46B 118.4(11) . .
C44C C45C C46A 121.4(11) . .
C45B C46B C41B 121.7(10) . .
C45C C46A C41A 121.1(11) . .
C2M O2M C2M' 29.2(15) . .
C4M O4 C4M' 51(2) . .
C2B C1B C3B 121.9(13) . .
C1B C2B C3B 117.8(12) . 3_576
C2B C3B C1B 120.2(13) 3_576 .
C3M' O3M C3M 89(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 S1 2.239(2) .
Pd1 P3 2.322(2) .
Pd1 P1 2.325(2) .
Pd1 Pd2 2.6704(14) .
Pd2 S1 2.240(3) .
Pd2 P2 2.326(2) .
Pd2 P4 2.324(2) .
P1 C11B 1.851(4) .
P1 C11A 1.851(4) .
P1 C11C 1.851(4) .
P2 C21B 1.851(4) .
P2 C21A 1.851(4) .
P2 C21C 1.851(5) .
P3 C31B 1.833(6) .
P3 C1 1.832(10) .
P3 C31A 1.836(6) .
P4 C41A 1.835(6) .
P4 C1 1.858(10) .
P4 C41B 1.836(6) .
S1 O1 1.495(8) .
S1 O2 1.497(8) .
C11A C12A 1.505(14) .
C11B C12B 1.490(15) .
C11C C12C 1.513(14) .
C12B C13B 1.398(16) .
C12B C17B 1.398(16) .
C12A C17A 1.376(15) .
C12A C13A 1.403(16) .
C12C C17C 1.387(15) .
C12C C13C 1.397(15) .
C13A C14A 1.381(16) .
C13B C14B 1.380(17) .
C13C C14C 1.396(16) .
C14A C15A 1.379(16) .
C14B C15B 1.374(19) .
C14C C15C 1.344(17) .
C15A C16A 1.388(17) .
C15B C16B 1.38(2) .
C15C C16C 1.402(16) .
C16B C17B 1.36(2) .
C16A C17A 1.371(16) .
C16C C17C 1.384(15) .
C21A C22A 1.474(15) .
C21B C22B 1.498(16) .
C21C C22C 1.522(15) .
C22A C23A 1.376(17) .
C22A C27A 1.403(16) .
C22B C27B 1.389(16) .
C22B C23B 1.396(16) .
C22C C27C 1.357(15) .
C22C C23C 1.416(15) .
C23A C24A 1.365(19) .
C23B C24B 1.376(17) .
C23C C24C 1.398(16) .
C24A C25A 1.35(2) .
C24B C25B 1.390(18) .
C24C C25C 1.349(17) .
C25A C26A 1.363(18) .
C25B C26B 1.360(18) .
C25C C26C 1.376(18) .
C26A C27A 1.378(16) .
C26B C27B 1.435(17) .
C26C C27C 1.404(17) .
C31A C36A 1.390(14) .
C31A C32A 1.409(14) .
C31B C32B 1.383(14) .
C31B C36B 1.390(14) .
C32A C33A 1.372(15) .
C32B C33B 1.365(15) .
C33A C34A 1.376(15) .
C33B C34B 1.405(18) .
C34A C35A 1.383(16) .
C34B C35B 1.375(18) .
C35A C36A 1.343(14) .
C35B C36B 1.363(16) .
C41A C46A 1.410(14) .
C41A C42A 1.394(14) .
C41B C42B 1.398(14) .
C41B C46B 1.404(13) .
C42A C43A 1.397(16) .
C42B C43B 1.377(16) .
C43A C44C 1.407(17) .
C43B C44B 1.374(17) .
C44C C45C 1.362(16) .
C44B C45B 1.368(16) .
C45B C46B 1.362(15) .
C45C C46A 1.370(15) .
O1M C1M 1.343(16) .
O2M C2M 1.34(2) .
O2M C2M' 1.49(4) .
C4M O4 1.28(3) .
C4M' O4 1.78(6) .
C1B C2B 1.405(18) .
C1B C3B 1.425(17) .
C2B C3B 1.418(18) 3_576
C3B C2B 1.418(18) 3_576
O3M C3M' 1.27(3) .
O3M C3M 1.289(19) .
