#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:33:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179976 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/70/7027006.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_7027006
loop_
_publ_author_name
'Foch, Isabella'
'Párkányi, László'
'Besenyei, Gábor'
'Simándi, László I.'
'Kálmán, Alajos'
_publ_section_title
;
 Arylsulfonylnitrene and arenesulfonyl azide complexes of palladium
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              293
_journal_paper_doi               10.1039/a805467c
_journal_year                    1999
_chemical_compound_source        'G.Besenyei (KKKI)'
_chemical_formula_sum            'C57 H49 Cl5 N2 O4 P4 Pd2 S'
_chemical_formula_weight         1371.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 98.74(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.827(1)
_cell_length_b                   19.622(1)
_cell_length_c                   23.149(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.92
_cell_measurement_theta_min      15.49
_cell_volume                     5758.7(16)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express'
_computing_data_reduction        'XCAD4 (Harms,1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'enraf nonius cad4'
_diffrn_measurement_method       omega-theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MOka
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16992
_diffrn_reflns_theta_full        29.46
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_type   'Empirical (Psi-scan)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         15932
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          1.036
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0579P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                7997
_reflns_number_total             15932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            805467csup1.cif
_cod_data_source_block           pdono2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] 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^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7027006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.03309(2) 0.203351(15) 0.229403(14) 0.03148(8) Uani 1 d .
Pd2 Pd -0.06091(2) 0.054012(15) 0.259153(15) 0.03273(8) Uani 1 d .
Cl1 Cl 0.11376(9) 0.30267(5) 0.26734(6) 0.0515(3) Uani 1 d .
Cl2 Cl -0.09829(10) -0.02401(6) 0.32766(6) 0.0568(3) Uani 1 d .
S1 S -0.08829(8) 0.10826(5) 0.13035(5) 0.0371(2) Uani 1 d .
P1 P -0.13272(8) 0.25237(5) 0.22692(5) 0.0328(2) Uani 1 d .
P2 P 0.19633(8) 0.14861(5) 0.24007(5) 0.0325(2) Uani 1 d .
P3 P -0.21566(8) 0.11212(5) 0.26897(5) 0.0348(2) Uani 1 d .
P4 P 0.10071(8) 0.00361(5) 0.25414(5) 0.0334(2) Uani 1 d .
O1 O -0.1527(3) 0.04757(17) 0.12415(14) 0.0551(9) Uani 1 d .
O2 O -0.1395(2) 0.16904(16) 0.10457(13) 0.0495(8) Uani 1 d .
O3 O -0.039(3) 0.227(3) 0.0148(15) 0.193(19) Uani 0.38(6) d PD
O3' O -0.004(3) 0.2396(15) 0.0073(7) 0.078(13) Uani 0.36(7) d PDU
O3" O 0.026(4) 0.2567(16) 0.0155(14) 0.069(9) Uani 0.26(3) d PDU
O4 O 0.0629(4) 0.2383(2) 0.1021(2) 0.0900(14) Uani 1 d .
N1 N -0.0317(2) 0.11645(16) 0.19361(14) 0.0319(7) Uani 1 d .
N2 N 0.0341(5) 0.2126(3) 0.0539(3) 0.0749(15) Uani 1 d D
C1 C -0.2407(3) 0.1899(2) 0.22489(19) 0.0361(9) Uani 1 d .
H1A H -0.3005 0.2130 0.2371 0.047 Uiso 1 calc R
H1B H -0.2616 0.1762 0.1845 0.047 Uiso 1 calc R
C2 C 0.1894(3) 0.05877(19) 0.21913(19) 0.0348(9) Uani 1 d .
H2A H 0.2600 0.0399 0.2274 0.045 Uiso 1 calc R
H2B H 0.1677 0.0563 0.1772 0.045 Uiso 1 calc R
C3 C 0.0097(3) 0.0909(2) 0.08427(18) 0.0399(10) Uani 1 d .
C4 C 0.0510(4) 0.1385(2) 0.0499(2) 0.0494(12) Uani 1 d .
C5 C 0.1202(4) 0.1202(3) 0.0114(2) 0.0623(14) Uani 1 d .
H5 H 0.1442 0.1529 -0.0125 0.081 Uiso 1 calc R
C6 C 0.1523(4) 0.0541(3) 0.0088(3) 0.0691(16) Uani 1 d .
H6 H 0.1996 0.0418 -0.0160 0.090 Uiso 1 calc R
C7 C 0.1148(4) 0.0069(3) 0.0427(2) 0.0633(15) Uani 1 d .
H7 H 0.1379 -0.0379 0.0417 0.082 Uiso 1 calc R
C8 C 0.0416(4) 0.0243(2) 0.0795(2) 0.0495(12) Uani 1 d .
H8 H 0.0142 -0.0096 0.1009 0.064 Uiso 1 calc R
C1P C -0.1763(4) 0.3052(2) 0.1637(2) 0.0436(11) Uani 1 d .
C2P C -0.1011(4) 0.3405(3) 0.1393(2) 0.0606(14) Uani 1 d .
H2P H -0.0303 0.3358 0.1552 0.079 Uiso 1 calc R
C3P C -0.1289(6) 0.3825(3) 0.0920(3) 0.083(2) Uani 1 d .
H3P H -0.0771 0.4061 0.0761 0.108 Uiso 1 calc R
C4P C -0.2317(7) 0.3895(3) 0.0685(2) 0.084(2) Uani 1 d .
H4P H -0.2506 0.4184 0.0368 0.109 Uiso 1 calc R
C5P C -0.3082(5) 0.3537(3) 0.0915(3) 0.0753(18) Uani 1 d .
H5P H -0.3787 0.3579 0.0750 0.098 Uiso 1 calc R
C6P C -0.2802(4) 0.3120(3) 0.1388(2) 0.0601(14) Uani 1 d .
H6P H -0.3321 0.2880 0.1543 0.078 Uiso 1 calc R
C7P C -0.1467(3) 0.3067(2) 0.2895(2) 0.0377(10) Uani 1 d .
C8P C -0.2090(4) 0.3646(2) 0.2836(2) 0.0499(12) Uani 1 d .
H8P H -0.2449 0.3769 0.2472 0.065 Uiso 1 calc R
C9P C -0.2177(5) 0.4041(3) 0.3318(3) 0.0706(17) Uani 1 d .
H9P H -0.2592 0.4432 0.3278 0.092 Uiso 1 calc R
C10P C -0.1657(5) 0.3862(4) 0.3853(3) 0.083(2) Uani 1 d .
H10P H -0.1723 0.4128 0.4178 0.108 Uiso 1 calc R
C11P C -0.1040(5) 0.3295(3) 0.3913(3) 0.0740(17) Uani 1 d .
H11P H -0.0694 0.3173 0.4281 0.096 Uiso 1 calc R
C12P C -0.0921(4) 0.2900(3) 0.3437(2) 0.0551(13) Uani 1 d .
H12P H -0.0477 0.2522 0.3480 0.072 Uiso 1 calc R
C13P C 0.2710(3) 0.1473(2) 0.31341(19) 0.0390(10) Uani 1 d .
C14P C 0.2290(4) 0.1749(2) 0.3602(2) 0.0507(12) Uani 1 d .
H14P H 0.1634 0.1961 0.3540 0.066 Uiso 1 calc R
C15P C 0.2861(5) 0.1706(3) 0.4163(2) 0.0699(16) Uani 1 d .
H15P H 0.2583 0.1895 0.4475 0.091 Uiso 1 calc R
C16P C 0.3817(5) 0.1390(3) 0.4263(3) 0.0717(17) Uani 1 d .
H16P H 0.4190 0.1369 0.4639 0.093 Uiso 1 calc R
C17P C 0.4232(4) 0.1102(3) 0.3803(3) 0.0683(16) Uani 1 d .
H17P H 0.4875 0.0874 0.3870 0.089 Uiso 1 calc R
C18P C 0.3687(3) 0.1153(3) 0.3241(2) 0.0524(12) Uani 1 d .
H18P H 0.3978 0.0971 0.2930 0.068 Uiso 1 calc R
C19P C 0.2880(3) 0.1840(2) 0.1948(2) 0.0402(10) Uani 1 d .
C20P C 0.2964(4) 0.1584(3) 0.1403(2) 0.0687(16) Uani 1 d .
H20P H 0.2587 0.1195 0.1271 0.089 Uiso 1 calc R
C21P C 0.3594(5) 0.1892(4) 0.1052(3) 0.096(2) Uani 1 d .
H21P H 0.3642 0.1715 0.0684 0.125 Uiso 1 calc R
C22P C 0.4151(5) 0.2461(4) 0.1249(3) 0.087(2) Uani 1 d .
H22P H 0.4578 0.2671 0.1011 0.113 Uiso 1 calc R
C23P C 0.4095(5) 0.2724(3) 0.1779(3) 0.091(2) Uani 1 d .
H23P H 0.4482 0.3110 0.1907 0.118 Uiso 1 calc R
C24P C 0.3454(4) 0.2413(3) 0.2130(3) 0.0696(17) Uani 1 d .
H24P H 0.3412 0.2595 0.2497 0.091 Uiso 1 calc R
C25P C -0.3383(3) 0.0646(2) 0.2480(2) 0.0408(10) Uani 1 d .
C26P C -0.3918(4) 0.0679(3) 0.1921(3) 0.0672(16) Uani 1 d .
H26P H -0.3686 0.0971 0.1651 0.087 Uiso 1 calc R
C27P C -0.4805(5) 0.0278(3) 0.1756(3) 0.0802(19) Uani 1 d .
H27P H -0.5163 0.0304 0.1376 0.104 Uiso 1 calc R
C28P C -0.5154(4) -0.0150(3) 0.2143(3) 0.0703(17) Uani 1 d .
H28P H -0.5740 -0.0425 0.2028 0.091 Uiso 1 calc R
C29P C -0.4641(4) -0.0176(3) 0.2702(3) 0.0724(18) Uani 1 d .
H29P H -0.4895 -0.0458 0.2972 0.094 Uiso 1 calc R
C30P C -0.3744(4) 0.0212(2) 0.2875(2) 0.0545(13) Uani 1 d .
H30P H -0.3387 0.0179 0.3255 0.071 Uiso 1 calc R
C31P C -0.2216(3) 0.1396(2) 0.34391(19) 0.0416(10) Uani 1 d .
C32P C -0.3112(4) 0.1711(2) 0.3584(2) 0.0532(12) Uani 1 d .
H32P H -0.3694 0.1780 0.3298 0.069 Uiso 1 calc R
C33P C -0.3146(5) 0.1924(3) 0.4152(2) 0.0644(15) Uani 1 d .
H33P H -0.3749 0.2131 0.4248 0.084 Uiso 1 calc R
C34P C -0.2290(6) 0.1826(3) 0.4566(3) 0.0801(19) Uani 1 d .
H34P H -0.2308 0.1968 0.4948 0.104 Uiso 1 calc R
C35P C -0.1396(6) 0.1521(3) 0.4428(3) 0.0818(19) Uani 1 d .
H35P H -0.0817 0.1459 0.4717 0.106 Uiso 1 calc R
C36P C -0.1349(4) 0.1309(3) 0.3872(2) 0.0619(14) Uani 1 d .
H36P H -0.0739 0.1105 0.3783 0.080 Uiso 1 calc R
C37P C 0.0858(3) -0.0712(2) 0.20710(19) 0.0382(10) Uani 1 d .
C38P C 0.1621(4) -0.0948(2) 0.1767(2) 0.0521(12) Uani 1 d .
H38P H 0.2263 -0.0721 0.1798 0.068 Uiso 1 calc R
C39P C 0.1450(5) -0.1523(3) 0.1414(2) 0.0658(15) Uani 1 d .
H39P H 0.1983 -0.1687 0.1220 0.086 Uiso 1 calc R
C40P C 0.0502(5) -0.1843(3) 0.1355(3) 0.0787(19) Uani 1 d .
H40P H 0.0377 -0.2221 0.1111 0.102 Uiso 1 calc R
C41P C -0.0264(5) -0.1614(3) 0.1650(3) 0.081(2) Uani 1 d .
H41P H -0.0910 -0.1838 0.1607 0.106 Uiso 1 calc R
C42P C -0.0099(4) -0.1052(2) 0.2014(3) 0.0605(14) Uani 1 d .
H42P H -0.0627 -0.0903 0.2218 0.079 Uiso 1 calc R
C43P C 0.1790(3) -0.0263(2) 0.32190(19) 0.0395(10) Uani 1 d .
C44P C 0.1645(4) 0.0018(3) 0.3746(2) 0.0565(13) Uani 1 d .
H44P H 0.1139 0.0355 0.3757 0.073 Uiso 1 calc R
C45P C 0.2244(5) -0.0197(3) 0.4254(2) 0.0738(17) Uani 1 d .
H45P H 0.2156 0.0005 0.4606 0.096 Uiso 1 calc R
C46P C 0.2973(5) -0.0708(3) 0.4249(3) 0.0756(18) Uani 1 d .
H46P H 0.3369 -0.0855 0.4596 0.098 Uiso 1 calc R
C47P C 0.3112(4) -0.0996(3) 0.3734(3) 0.0705(16) Uani 1 d .
H47P H 0.3601 -0.1345 0.3728 0.092 Uiso 1 calc R
C48P C 0.2531(4) -0.0772(3) 0.3222(2) 0.0574(14) Uani 1 d .
H48P H 0.2640 -0.0968 0.2870 0.075 Uiso 1 calc R
C1S C -0.3414(4) 0.1221(3) 0.0133(2) 0.117(3) Uani 1 d D
H1S H -0.2717 0.1157 0.0345 0.163 Uiso 1 d R
Cl1S Cl -0.4115(10) 0.0472(4) 0.0044(10) 0.158(7) Uani 0.34(2) d PDU
Cl2S Cl -0.3591(9) 0.0755(12) -0.0503(7) 0.233(12) Uani 0.406(14) d PDU
Cl3S Cl -0.3316(10) 0.1284(9) -0.0598(3) 0.157(7) Uani 0.320(18) d PDU
Cl4S Cl -0.3295(9) 0.175(2) -0.0448(13) 0.38(3) Uani 0.29(2) d PDU
Cl5S Cl -0.3490(19) 0.2054(6) -0.0101(13) 0.46(2) Uani 0.413(18) d PDU
Cl6S Cl -0.3889(12) 0.2009(7) 0.0288(9) 0.117(8) Uani 0.25(2) d PDU
Cl7S Cl -0.4225(10) 0.1669(12) 0.0523(3) 0.142(7) Uani 0.37(2) d PDU
Cl8S Cl -0.4379(12) 0.131(3) 0.0568(6) 0.26(3) Uiso 0.181(16) d PD
Cl9S Cl -0.4318(10) 0.0657(11) 0.0334(8) 0.265(13) Uani 0.43(2) d PDU
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'
Cl Cl 0.1484 0.1585 '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'
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_publ_flag
N1 Pd1 Cl1 177.11(10) y
N1 Pd1 P1 91.22(9) y
Cl1 Pd1 P1 90.89(4) y
N1 Pd1 P2 87.79(9) y
Cl1 Pd1 P2 90.30(4) y
P1 Pd1 P2 174.42(4) y
N1 Pd1 Pd2 35.94(9) y
Cl1 Pd1 Pd2 146.01(4) y
P1 Pd1 Pd2 90.61(3) y
P2 Pd1 Pd2 85.36(3) y
N1 Pd2 Cl2 175.09(10) y
N1 Pd2 P4 87.25(10) y
Cl2 Pd2 P4 91.84(4) y
N1 Pd2 P3 91.97(10) y
Cl2 Pd2 P3 89.34(4) y
P4 Pd2 P3 175.08(4) y
N1 Pd2 Pd1 35.73(9) y
Cl2 Pd2 Pd1 149.15(4) y
P4 Pd2 Pd1 90.61(3) y
P3 Pd2 Pd1 85.94(3) y
O1 S1 O2 114.99(19) y
O1 S1 N1 111.11(19) y
O2 S1 N1 115.16(18) y
O1 S1 C3 103.0(2) y
O2 S1 C3 103.1(2) y
N1 S1 C3 108.20(19) y
C1P P1 C7P 104.5(2) y
C1P P1 C1 102.8(2) y
C7P P1 C1 104.14(19) y
C1P P1 Pd1 115.15(16) y
C7P P1 Pd1 114.88(14) y
C1 P1 Pd1 113.91(13) ?
C13P P2 C2 103.4(2) y
C13P P2 C19P 104.3(2) y
C2 P2 C19P 102.98(19) y
C13P P2 Pd1 116.25(15) y
C2 P2 Pd1 114.16(14) y
C19P P2 Pd1 114.16(14) y
C31P P3 C25P 104.2(2) y
C31P P3 C1 104.7(2) y
C25P P3 C1 101.83(19) y
C31P P3 Pd2 113.30(15) y
C25P P3 Pd2 115.82(14) y
C1 P3 Pd2 115.57(14) y
C37P P4 C43P 104.42(19) y
C37P P4 C2 103.05(19) y
C43P P4 C2 105.71(19) y
C37P P4 Pd2 111.17(14) y
C43P P4 Pd2 118.28(15) y
C2 P4 Pd2 112.82(13) y
S1 N1 Pd1 125.67(19) y
S1 N1 Pd2 122.27(18) y
Pd1 N1 Pd2 108.33(15) y
O3' N2 O4 129.9(16) y
O3" N2 O4 110.3(19) y
O3 N2 O4 132(2) y
O3' N2 C4 114.3(16) y
O3" N2 C4 130(2) y
O3 N2 C4 106(2) y
O4 N2 C4 115.8(5) y
P3 C1 P1 118.1(2) y
P2 C2 P4 117.3(2) y
C8 C3 C4 116.7(4) y
C8 C3 S1 118.0(4) y
C4 C3 S1 125.1(3) y
C3 C4 C5 121.9(5) y
C3 C4 N2 123.9(4) y
C5 C4 N2 114.0(5) y
C6 C5 C4 119.8(5) y
C7 C6 C5 119.4(5) y
C6 C7 C8 121.1(5) y
C3 C8 C7 120.9(5) y
C6P C1P C2P 118.3(5) ?
C6P C1P P1 123.7(4) ?
C2P C1P P1 118.0(4) ?
C3P C2P C1P 121.0(6) ?
C4P C3P C2P 120.0(6) ?
C3P C4P C5P 120.0(5) ?
C6P C5P C4P 119.8(6) ?
C5P C6P C1P 120.8(6) ?
C12P C7P C8P 119.4(4) ?
C12P C7P P1 118.9(3) ?
C8P C7P P1 121.7(4) ?
C9P C8P C7P 120.0(5) ?
C10P C9P C8P 120.2(6) ?
C11P C10P C9P 120.1(5) ?
C10P C11P C12P 120.8(6) ?
C11P C12P C7P 119.4(5) ?
C18P C13P C14P 118.9(4) ?
C18P C13P P2 120.3(4) ?
C14P C13P P2 120.7(3) ?
C15P C14P C13P 119.5(5) ?
C16P C15P C14P 121.2(6) ?
C15P C16P C17P 119.8(5) ?
C16P C17P C18P 119.7(5) ?
C17P C18P C13P 120.8(5) ?
C24P C19P C20P 117.9(4) ?
C24P C19P P2 119.7(4) ?
C20P C19P P2 122.2(4) ?
C21P C20P C19P 121.1(6) ?
C20P C21P C22P 119.3(6) ?
C23P C22P C21P 121.4(6) ?
C22P C23P C24P 119.2(6) ?
C19P C24P C23P 121.2(5) ?
C26P C25P C30P 118.9(4) ?
C26P C25P P3 121.0(4) ?
C30P C25P P3 120.0(4) ?
C25P C26P C27P 120.4(5) ?
C28P C27P C26P 120.6(6) ?
C27P C28P C29P 119.4(5) ?
C28P C29P C30P 120.9(5) ?
C25P C30P C29P 119.7(5) ?
C36P C31P C32P 118.7(4) ?
C36P C31P P3 120.3(4) ?
C32P C31P P3 121.0(4) ?
C33P C32P C31P 120.6(5) ?
C34P C33P C32P 119.3(5) ?
C33P C34P C35P 120.8(6) ?
C36P C35P C34P 120.8(6) ?
C35P C36P C31P 119.9(5) ?
C38P C37P C42P 118.6(4) ?
C38P C37P P4 124.2(3) ?
C42P C37P P4 117.1(4) ?
C37P C38P C39P 121.1(5) ?
C40P C39P C38P 119.6(5) ?
C41P C40P C39P 120.1(5) ?
C40P C41P C42P 121.0(6) ?
C41P C42P C37P 119.5(5) ?
C44P C43P C48P 118.1(4) ?
C44P C43P P4 120.1(4) ?
C48P C43P P4 121.8(4) ?
C45P C44P C43P 120.2(5) ?
C46P C45P C44P 120.9(6) ?
C47P C46P C45P 119.5(5) ?
C46P C47P C48P 119.9(5) ?
C47P C48P C43P 121.3(5) ?
Cl9S C1S Cl7S 72.5(13) ?
Cl9S C1S Cl3S 117.8(10) ?
Cl7S C1S Cl3S 128.4(6) ?
Cl9S C1S Cl6S 104.3(13) ?
Cl7S C1S Cl6S 33.8(6) ?
Cl3S C1S Cl6S 102.9(10) ?
Cl9S C1S Cl2S 83.2(12) ?
Cl7S C1S Cl2S 135.2(6) ?
Cl3S C1S Cl2S 38.3(8) ?
Cl6S C1S Cl2S 130.8(9) ?
Cl9S C1S Cl4S 137.9(9) ?
Cl7S C1S Cl4S 103.7(17) ?
Cl3S C1S Cl4S 32.9(15) ?
Cl6S C1S Cl4S 73(2) ?
Cl2S C1S Cl4S 70.6(18) ?
Cl9S C1S Cl8S 48(2) ?
Cl7S C1S Cl8S 25(2) ?
Cl3S C1S Cl8S 137.4(7) ?
Cl6S C1S Cl8S 58(2) ?
Cl2S C1S Cl8S 122.9(17) ?
Cl4S C1S Cl8S 123.6(18) ?
Cl9S C1S Cl1S 28.3(7) ?
Cl7S C1S Cl1S 98.7(12) ?
Cl3S C1S Cl1S 93.4(11) ?
Cl6S C1S Cl1S 126.7(10) ?
Cl2S C1S Cl1S 56.2(11) ?
Cl4S C1S Cl1S 121.8(17) ?
Cl8S C1S Cl1S 75(2) ?
Cl9S C1S Cl5S 133.5(12) ?
Cl7S C1S Cl5S 70.7(15) ?
Cl3S C1S Cl5S 68.4(14) ?
Cl6S C1S Cl5S 37.5(15) ?
Cl2S C1S Cl5S 104.1(15) ?
Cl4S C1S Cl5S 36(2) ?
Cl8S C1S Cl5S 94(3) ?
Cl1S C1S Cl5S 140.5(6) ?
Cl9S Cl1S Cl2S 133.9(9) ?
Cl9S Cl1S C1S 75.8(4) ?
Cl2S Cl1S C1S 61.9(5) ?
Cl9S Cl1S Cl8S 26.1(11) ?
Cl2S Cl1S Cl8S 107.8(13) ?
C1S Cl1S Cl8S 52.3(11) ?
Cl3S Cl2S Cl1S 130.2(6) ?
Cl3S Cl2S C1S 70.8(4) ?
Cl1S Cl2S C1S 61.9(5) ?
Cl3S Cl2S Cl4S 17.7(9) ?
Cl1S Cl2S Cl4S 112.6(12) ?
C1S Cl2S Cl4S 54.7(9) ?
Cl3S Cl2S Cl9S 114.9(7) ?
Cl1S Cl2S Cl9S 15.4(4) ?
C1S Cl2S Cl9S 48.4(6) ?
Cl4S Cl2S Cl9S 97.2(12) ?
Cl4S Cl3S Cl2S 141.6(12) ?
Cl4S Cl3S C1S 73.6(8) ?
Cl2S Cl3S C1S 70.9(4) ?
Cl4S Cl3S Cl5S 19.2(13) ?
Cl2S Cl3S Cl5S 122.5(10) ?
C1S Cl3S Cl5S 55.8(7) ?
Cl5S Cl4S Cl3S 143.3(11) ?
Cl5S Cl4S C1S 72.0(11) ?
Cl3S Cl4S C1S 73.5(7) ?
Cl5S Cl4S Cl6S 20.6(10) ?
Cl3S Cl4S Cl6S 122.7(8) ?
C1S Cl4S Cl6S 53.7(10) ?
Cl5S Cl4S Cl2S 122.6(11) ?
Cl3S Cl4S Cl2S 20.6(5) ?
C1S Cl4S Cl2S 54.7(9) ?
Cl6S Cl4S Cl2S 102.1(7) ?
Cl4S Cl5S Cl6S 139.6(13) ?
Cl4S Cl5S C1S 72.0(11) ?
Cl6S Cl5S C1S 71.2(8) ?
Cl4S Cl5S Cl3S 17.5(8) ?
Cl6S Cl5S Cl3S 122.1(8) ?
C1S Cl5S Cl3S 55.7(7) ?
Cl4S Cl5S Cl7S 121.6(11) ?
Cl6S Cl5S Cl7S 18.0(5) ?
C1S Cl5S Cl7S 54.6(8) ?
Cl3S Cl5S Cl7S 104.1(6) ?
Cl7S Cl6S Cl5S 142.1(9) ?
Cl7S Cl6S C1S 73.1(4) ?
Cl5S Cl6S C1S 71.3(7) ?
Cl7S Cl6S Cl8S 13.2(12) ?
Cl5S Cl6S Cl8S 128.9(15) ?
C1S Cl6S Cl8S 60.8(12) ?
Cl7S Cl6S Cl4S 122.4(11) ?
Cl5S Cl6S Cl4S 19.8(12) ?
C1S Cl6S Cl4S 53.8(10) ?
Cl8S Cl6S Cl4S 109.2(15) ?
Cl8S Cl7S Cl6S 148.8(15) ?
Cl8S Cl7S C1S 77.6(12) ?
Cl6S Cl7S C1S 73.1(3) ?
Cl8S Cl7S Cl9S 25.4(14) ?
Cl6S Cl7S Cl9S 123.4(8) ?
C1S Cl7S Cl9S 53.8(6) ?
Cl8S Cl7S Cl5S 128.9(16) ?
Cl6S Cl7S Cl5S 19.9(8) ?
C1S Cl7S Cl5S 54.6(8) ?
Cl9S Cl7S Cl5S 103.5(8) ?
Cl7S Cl8S Cl9S 141.5(10) ?
Cl7S Cl8S C1S 77.5(8) ?
Cl9S Cl8S C1S 65.9(11) ?
Cl7S Cl8S Cl6S 18.0(5) ?
Cl9S Cl8S Cl6S 123.5(8) ?
C1S Cl8S Cl6S 60.7(11) ?
Cl7S Cl8S Cl1S 126.2(10) ?
Cl9S Cl8S Cl1S 15.3(4) ?
C1S Cl8S Cl1S 52.3(12) ?
Cl6S Cl8S Cl1S 108.2(8) ?
Cl1S Cl9S Cl8S 138.5(12) ?
Cl1S Cl9S C1S 76.0(4) ?
Cl8S Cl9S C1S 66.1(9) ?
Cl1S Cl9S Cl7S 125.5(8) ?
Cl8S Cl9S Cl7S 13.1(10) ?
C1S Cl9S Cl7S 53.8(6) ?
Cl1S Cl9S Cl2S 30.7(7) ?
Cl8S Cl9S Cl2S 107.8(12) ?
C1S Cl9S Cl2S 48.4(6) ?
Cl7S Cl9S Cl2S 94.7(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N1 2.019(3) y
Pd1 Cl1 2.3160(11) y
Pd1 P1 2.3270(11) y
Pd1 P2 2.3328(11) y
Pd1 Pd2 3.2814(5) y
Pd2 N1 2.029(3) y
Pd2 Cl2 2.3064(12) y
Pd2 P4 2.3157(11) y
Pd2 P3 2.3300(11) y
S1 O1 1.444(3) y
S1 O2 1.446(3) y
S1 N1 1.541(3) y
S1 C3 1.801(4) y
P1 C1P 1.811(4) y
P1 C7P 1.830(4) y
P1 C1 1.845(4) y
P2 C13P 1.818(4) y
P2 C2 1.827(4) y
P2 C19P 1.828(4) y
P3 C31P 1.829(5) y
P3 C25P 1.830(4) y
P3 C1 1.836(4) y
P4 C37P 1.820(4) y
P4 C43P 1.826(4) y
P4 C2 1.844(4) y
O3 O3" 1.02(6) ?
O3 N2 1.235(2) y
O3' N2 1.235(2) y
O3" N2 1.235(2) y
O4 N2 1.229(6) y
N2 C4 1.475(7) y
C3 C8 1.379(6) y
C3 C4 1.383(6) y
C4 C5 1.398(7) y
C5 C6 1.363(8) y
C6 C7 1.349(8) y
C7 C8 1.401(7) y
C1P C6P 1.376(7) ?
C1P C2P 1.376(7) ?
C2P C3P 1.374(7) ?
C3P C4P 1.356(9) ?
C4P C5P 1.377(9) ?
C5P C6P 1.371(7) ?
C7P C12P 1.380(6) ?
C7P C8P 1.383(6) ?
C8P C9P 1.375(7) ?
C9P C10P 1.360(9) ?
C10P C11P 1.361(9) ?
C11P C12P 1.375(7) ?
C13P C18P 1.389(6) ?
C13P C14P 1.390(6) ?
C14P C15P 1.393(7) ?
C15P C16P 1.363(8) ?
C16P C17P 1.381(8) ?
C17P C18P 1.384(7) ?
C19P C24P 1.375(6) ?
C19P C20P 1.378(7) ?
C20P C21P 1.370(7) ?
C21P C22P 1.366(9) ?
C22P C23P 1.342(9) ?
C23P C24P 1.383(7) ?
C25P C26P 1.370(7) ?
C25P C30P 1.380(6) ?
C26P C27P 1.387(7) ?
C27P C28P 1.353(8) ?
C28P C29P 1.361(8) ?
C29P C30P 1.386(7) ?
C31P C36P 1.389(6) ?
C31P C32P 1.391(6) ?
C32P C33P 1.386(7) ?
C33P C34P 1.357(8) ?
C34P C35P 1.373(8) ?
C35P C36P 1.363(8) ?
C37P C38P 1.369(6) ?
C37P C42P 1.386(6) ?
C38P C39P 1.390(7) ?
C39P C40P 1.358(8) ?
C40P C41P 1.357(8) ?
C41P C42P 1.384(7) ?
C43P C44P 1.377(6) ?
C43P C48P 1.378(6) ?
C44P C45P 1.370(7) ?
C45P C46P 1.371(8) ?
C46P C47P 1.354(8) ?
C47P C48P 1.373(7) ?
C1S Cl9S 1.719(2) ?
C1S Cl7S 1.719(2) ?
C1S Cl3S 1.718(2) ?
C1S Cl6S 1.719(2) ?
C1S Cl2S 1.719(2) ?
C1S Cl4S 1.720(2) ?
C1S Cl8S 1.720(4) ?
C1S Cl1S 1.720(2) ?
C1S Cl5S 1.720(2) ?
