#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323390.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_4323390
loop_
_publ_author_name
'Rafael Usón'
'Juan Forniés'
'Javier Fernández Sanz'
'Miguel A. Usón'
'Isabel Usón'
'Santiago Herrero'
_publ_section_title
;
 Reactions of {[Pd(μ-SC6F5)(μ-dppm)Pd](μ-SC6F5)}4.2O(C2H5)2. Crystal
 Structures of the Complexes
 [(Ph3P)Pd(μ-SC6F5)(μ-dppm)Pd(SC6F5)].1.4CH2Cl2 and
 [(Ph3P)Pd(μ-SC6F5)(μ-dppm)Pd(PPh3)]SO3CF3.2CH2Cl2 and ab Initio MO
 Calculations on the Model Systems [(H3P)Pd(μ-H2PCH2PH2)(μ-SH)Pd(PH3)]+
 and [(H3P)Pd(μ-H2PCH2PH2)Pd(PH3)]2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1912
_journal_page_last               1922
_journal_paper_doi               10.1021/ic960818e
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C70 H56 Cl4 F8 O3 P4 Pd2 S2'
_chemical_formula_weight         '1489.88 + 149.87'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.804(2)
_cell_length_b                   17.659(2)
_cell_length_c                   27.795(3)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     13647(2)
_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      153(2)
_diffrn_measurement_device       'Siemens-Stoe AED2'
_diffrn_measurement_method       'ω 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15938
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   'psi-scans,laminar correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       plates
_exptl_crystal_F_000             6592
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.005
_refine_ls_goodness_of_fit_obs   1.026
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1757
_refine_ls_number_reflns         15768
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.028
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_obs          0.0555
_refine_ls_shift/esd_max         2.588
_refine_ls_shift/esd_mean        0.053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0625P)²+43.3824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1341
_refine_ls_wR_factor_obs         0.1222
_reflns_number_observed          12873
_reflns_number_total             15768
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960818e_1.cif
_cod_data_source_block           5c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+43.3824P] 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^)+(0.0625P)^2^+43.3824P] 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        13646.8(20)
_cod_original_formula_sum        'C68 H52 F8 O3 P4 Pd2 S2 C2 Cl4 H4'
_cod_database_code               4323390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1A Pd 0.95395(3) 0.86994(4) 1.00003(3) 0.0234(2) Uani 1 d . .
Pd2A Pd 1.03085(3) 0.94171(4) 0.97095(3) 0.0233(2) Uani 1 d . .
P1A P 0.88155(10) 0.84682(14) 1.03869(10) 0.0260(6) Uani 1 d . .
P2A P 0.96297(10) 0.77783(14) 0.94456(10) 0.0252(6) Uani 1 d . .
P3A P 1.04067(10) 0.87312(14) 0.90281(10) 0.0239(6) Uani 1 d . .
P4A P 1.08790(10) 1.03794(14) 0.96671(11) 0.0288(6) Uani 1 d . .
S1A S 0.98760(10) 0.97132(14) 1.03885(10) 0.0267(6) Uani 1 d . .
C62A C 0.9572(4) 1.0571(5) 1.0315(4) 0.031(3) Uani 1 d . .
C63A C 0.9257(4) 1.0739(6) 0.9941(5) 0.043(3) Uani 1 d . .
C64A C 0.9031(5) 1.1427(8) 0.9887(6) 0.058(4) Uani 1 d . .
C65A C 0.9112(5) 1.1983(7) 1.0214(7) 0.066(5) Uani 1 d . .
C66A C 0.9421(7) 1.1857(8) 1.0593(8) 0.086(6) Uani 1 d . .
C67A C 0.9646(5) 1.1157(7) 1.0642(6) 0.054(4) Uani 1 d . .
F63A F 0.9184(3) 1.0224(4) 0.9598(3) 0.057(2) Uani 1 d . .
F64A F 0.8756(3) 1.1555(5) 0.9508(4) 0.084(3) Uani 1 d . .
F65A F 0.8910(3) 1.2664(4) 1.0178(5) 0.102(4) Uani 1 d . .
F66A F 0.9509(4) 1.2386(5) 1.0921(5) 0.115(5) Uani 1 d . .
F67A F 0.9947(3) 1.1040(5) 1.1012(4) 0.084(3) Uani 1 d . .
C1A C 0.8312(4) 0.8359(6) 0.9992(4) 0.031(2) Uani 1 d . .
C2A C 0.7952(4) 0.7808(6) 1.0040(4) 0.034(3) Uani 1 d . .
H2A H 0.7960(4) 0.7464(6) 1.0303(4) 0.041 Uiso 1 calc R .
C3A C 0.7580(4) 0.7765(7) 0.9699(5) 0.044(3) Uani 1 d . .
H3A H 0.7347(4) 0.7372(7) 0.9722(5) 0.053 Uiso 1 calc R .
C4A C 0.7548(4) 0.8279(6) 0.9336(5) 0.041(3) Uani 1 d . .
H4A H 0.7283(4) 0.8260(6) 0.9120(5) 0.050 Uiso 1 calc R .
C5A C 0.7892(5) 0.8818(7) 0.9280(4) 0.043(3) Uani 1 d . .
H5A H 0.7867(5) 0.9170(7) 0.9023(4) 0.052 Uiso 1 calc R .
C6A C 0.8273(5) 0.8862(7) 0.9590(4) 0.042(3) Uani 1 d . .
H6A H 0.8516(5) 0.9232(7) 0.9538(4) 0.050 Uiso 1 calc R .
C7A C 0.8776(4) 0.7660(6) 1.0793(4) 0.033(3) Uani 1 d . .
C8A C 0.8428(5) 0.7641(7) 1.1154(5) 0.046(3) Uani 1 d . .
H8A H 0.8224(5) 0.8065(7) 1.1206(5) 0.055 Uiso 1 calc R .
C9A C 0.8384(5) 0.6998(6) 1.1434(5) 0.045(3) Uani 1 d . .
H9A H 0.8148(5) 0.6979(6) 1.1681(5) 0.055 Uiso 1 calc R .
C10A C 0.8678(5) 0.6389(6) 1.1357(5) 0.047(3) Uani 1 d . .
H10A H 0.8645(5) 0.5948(6) 1.1550(5) 0.056 Uiso 1 calc R .
C11A C 0.9012(4) 0.6410(6) 1.1014(4) 0.039(3) Uani 1 d . .
H11A H 0.9208(4) 0.5977(6) 1.0964(4) 0.047 Uiso 1 calc R .
C12A C 0.9082(5) 0.7041(6) 1.0729(4) 0.037(3) Uani 1 d . .
H12A H 0.9332(5) 0.7054(6) 1.0496(4) 0.044 Uiso 1 calc R .
C13A C 0.8667(4) 0.9276(5) 1.0775(4) 0.028(2) Uani 1 d . .
C14A C 0.8946(4) 0.9407(6) 1.1176(3) 0.030(2) Uani 1 d . .
H14A H 0.9186(4) 0.9049(6) 1.1260(3) 0.036 Uiso 1 calc R .
C15A C 0.8890(4) 1.0024(6) 1.1455(5) 0.040(3) Uani 1 d . .
H15A H 0.9093(4) 1.0112(6) 1.1725(5) 0.048 Uiso 1 calc R .
C16A C 0.8529(5) 1.0526(6) 1.1335(5) 0.045(3) Uani 1 d . .
H16A H 0.8484(5) 1.0967(6) 1.1526(5) 0.054 Uiso 1 calc R .
C17A C 0.8237(5) 1.0412(6) 1.0955(5) 0.052(4) Uani 1 d . .
H17A H 0.7989(5) 1.0763(6) 1.0881(5) 0.062 Uiso 1 calc R .
C18A C 0.8303(4) 0.9779(6) 1.0675(5) 0.036(3) Uani 1 d . .
H18A H 0.8096(4) 0.9688(6) 1.0410(5) 0.043 Uiso 1 calc R .
C19A C 1.0067(4) 0.7070(5) 0.9613(4) 0.026(2) Uani 1 d . .
C20A C 1.0208(4) 0.6505(6) 0.9281(4) 0.032(3) Uani 1 d . .
H20A H 1.0058(4) 0.6479(6) 0.8975(4) 0.039 Uiso 1 calc R .
C21A C 1.0558(4) 0.6000(6) 0.9400(4) 0.034(3) Uani 1 d . .
H21A H 1.0641(4) 0.5613(6) 0.9178(4) 0.040 Uiso 1 calc R .
C22A C 1.0793(4) 0.6034(6) 0.9832(4) 0.042(3) Uani 1 d . .
H22A H 1.1045(4) 0.5690(6) 0.9906(4) 0.050 Uiso 1 calc R .
C23A C 1.0654(5) 0.6579(7) 1.0154(5) 0.049(3) Uani 1 d . .
H23A H 1.0804(5) 0.6598(7) 1.0460(5) 0.058 Uiso 1 calc R .
C24A C 1.0300(4) 0.7104(6) 1.0044(4) 0.033(3) Uani 1 d . .
H24A H 1.0219(4) 0.7488(6) 1.0269(4) 0.040 Uiso 1 calc R .
C25A C 0.9111(4) 0.7222(6) 0.9266(4) 0.028(2) Uani 1 d . .
C26A C 0.8997(4) 0.6559(6) 0.9504(4) 0.033(3) Uani 1 d . .
H26A H 0.9205(4) 0.6369(6) 0.9747(4) 0.039 Uiso 1 calc R .
C27A C 0.8583(5) 0.6173(6) 0.9390(5) 0.042(3) Uani 1 d . .
H27A H 0.8509(5) 0.5715(6) 0.9554(5) 0.050 Uiso 1 calc R .
C28A C 0.8277(5) 0.6438(7) 0.9045(5) 0.047(3) Uani 1 d . .
H28A H 0.7988(5) 0.6173(7) 0.8974(5) 0.056 Uiso 1 calc R .
C29A C 0.8391(5) 0.7101(7) 0.8798(4) 0.043(3) Uani 1 d . .
H29A H 0.8186(5) 0.7283(7) 0.8551(4) 0.052 Uiso 1 calc R .
C30A C 0.8808(4) 0.7493(6) 0.8915(5) 0.043(3) Uani 1 d . .
H30A H 0.8883(4) 0.7951(6) 0.8753(5) 0.052 Uiso 1 calc R .
C31A C 0.9861(4) 0.8178(5) 0.8892(4) 0.027(2) Uani 1 d . .
H31A H 0.9615(4) 0.8510(5) 0.8743(4) 0.033 Uiso 1 calc R .
H31C H 0.9938(4) 0.7768(5) 0.8662(4) 0.033 Uiso 1 calc R .
C32A C 1.0904(4) 0.8057(6) 0.9001(4) 0.027(2) Uani 1 d . .
C33A C 1.0989(4) 0.7628(6) 0.8584(4) 0.036(3) Uani 1 d . .
H33A H 1.0794(4) 0.7693(6) 0.8307(4) 0.043 Uiso 1 calc R .
C34A C 1.1359(4) 0.7114(6) 0.8585(4) 0.035(3) Uani 1 d . .
H34A H 1.1405(4) 0.6792(6) 0.8315(4) 0.043 Uiso 1 calc R .
C35A C 1.1668(5) 0.7060(7) 0.8977(5) 0.051(3) Uani 1 d . .
H35A H 1.1938(5) 0.6732(7) 0.8961(5) 0.061 Uiso 1 calc R .
C36A C 1.1587(5) 0.7478(7) 0.9391(5) 0.047(3) Uani 1 d . .
H36A H 1.1789(5) 0.7430(7) 0.9665(5) 0.056 Uiso 1 calc R .
C37A C 1.1198(4) 0.7969(6) 0.9388(4) 0.033(3) Uani 1 d . .
H37A H 1.1134(4) 0.8258(6) 0.9669(4) 0.040 Uiso 1 calc R .
C38A C 1.0466(4) 0.9318(5) 0.8488(4) 0.026(2) Uani 1 d . .
C39A C 1.0864(4) 0.9326(6) 0.8194(4) 0.032(3) Uani 1 d . .
H39A H 1.1132(4) 0.9011(6) 0.8262(4) 0.039 Uiso 1 calc R .
C40A C 1.0868(5) 0.9793(7) 0.7801(4) 0.044(3) Uani 1 d . .
H40A H 1.1142(5) 0.9800(7) 0.7597(4) 0.053 Uiso 1 calc R .
C41A C 1.0487(5) 1.0249(7) 0.7695(5) 0.048(3) Uani 1 d . .
H41A H 1.0494(5) 1.0558(7) 0.7415(5) 0.057 Uiso 1 calc R .
C42A C 1.0096(5) 1.0260(7) 0.7991(4) 0.043(3) Uani 1 d . .
H42A H 0.9834(5) 1.0590(7) 0.7925(4) 0.052 Uiso 1 calc R .
C43A C 1.0084(4) 0.9789(6) 0.8384(4) 0.033(3) Uani 1 d . .
H43A H 0.9810(4) 0.9788(6) 0.8588(4) 0.040 Uiso 1 calc R .
C44A C 1.1302(4) 1.0405(6) 0.9176(4) 0.033(3) Uani 1 d . .
C45A C 1.1319(5) 1.0963(7) 0.8833(4) 0.043(3) Uani 1 d . .
H45A H 1.1099(5) 1.1375(7) 0.8846(4) 0.051 Uiso 1 calc R .
C46A C 1.1666(5) 1.0925(8) 0.8458(6) 0.055(4) Uani 1 d . .
H46A H 1.1672(5) 1.1309(8) 0.8219(6) 0.066 Uiso 1 calc R .
C47A C 1.1994(5) 1.0337(8) 0.8434(5) 0.054(4) Uani 1 d . .
H47A H 1.2229(5) 1.0319(8) 0.8186(5) 0.065 Uiso 1 calc R .
C48A C 1.1974(4) 0.9789(8) 0.8774(5) 0.047(3) Uani 1 d . .
H48A H 1.2199(4) 0.9384(8) 0.8763(5) 0.057 Uiso 1 calc R .
C49A C 1.1633(4) 0.9804(7) 0.9140(5) 0.039(3) Uani 1 d . .
H49A H 1.1622(4) 0.9404(7) 0.9368(5) 0.047 Uiso 1 calc R .
C50A C 1.1262(4) 1.0458(6) 1.0196(5) 0.037(3) Uani 1 d . .
C51A C 1.1100(5) 1.0228(7) 1.0643(4) 0.040(3) Uani 1 d . .
H51A H 1.0790(5) 1.0007(7) 1.0673(4) 0.048 Uiso 1 calc R .
C52A C 1.1380(5) 1.0316(8) 1.1040(5) 0.055(4) Uani 1 d . .
H52A H 1.1259(5) 1.0169(8) 1.1346(5) 0.066 Uiso 1 calc R .
C53A C 1.1841(5) 1.0618(7) 1.1009(4) 0.039(3) Uani 1 d . .
H53A H 1.2038(5) 1.0652(7) 1.1288(4) 0.047 Uiso 1 calc R .
C54A C 1.2012(4) 1.0868(6) 1.0567(4) 0.036(3) Uani 1 d . .
H54A H 1.2321(4) 1.1092(6) 1.0540(4) 0.043 Uiso 1 calc R .
C55A C 1.1723(4) 1.0782(5) 1.0173(4) 0.034(3) Uani 1 d . .
H55A H 1.1839(4) 1.0950(5) 0.9870(4) 0.040 Uiso 1 calc R .
C56A C 1.0574(4) 1.1285(5) 0.9623(4) 0.033(3) Uani 1 d . .
C57A C 1.0206(5) 1.1377(7) 0.9293(5) 0.044(3) Uani 1 d . .
H57A H 1.0112(5) 1.0957(7) 0.9101(5) 0.052 Uiso 1 calc R .
C58A C 0.9976(5) 1.2042(7) 0.9236(5) 0.051(4) Uani 1 d . .
H58A H 0.9738(5) 1.2095(7) 0.8993(5) 0.061 Uiso 1 calc R .
C59A C 1.0088(5) 1.2648(7) 0.9531(6) 0.060(4) Uani 1 d . .
H59A H 0.9912(5) 1.3108(7) 0.9506(6) 0.072 Uiso 1 calc R .
C60A C 1.0450(6) 1.2584(7) 0.9857(6) 0.067(5) Uani 1 d . .
H60A H 1.0535(6) 1.3005(7) 1.0051(6) 0.080 Uiso 1 calc R .
C61A C 1.0696(5) 1.1908(6) 0.9907(5) 0.048(3) Uani 1 d . .
H61A H 1.0950(5) 1.1867(6) 1.0135(5) 0.058 Uiso 1 calc R .
Pd1B Pd 1.16050(3) 0.64379(4) 1.13889(3) 0.0256(2) Uani 1 d . .
Pd2B Pd 1.08305(3) 0.57168(4) 1.16551(3) 0.0294(2) Uani 1 d . .
P1B P 1.23267(10) 0.6677(2) 1.10049(11) 0.0287(6) Uani 1 d . .
P2B P 1.15030(10) 0.73556(14) 1.19437(10) 0.0234(6) Uani 1 d . .
P3B P 1.07248(11) 0.63822(15) 1.23421(11) 0.0292(6) Uani 1 d . .
P4B P 1.02576(11) 0.47531(15) 1.16854(14) 0.0407(8) Uani 1 d . .
S1B S 1.12714(10) 0.54454(14) 1.09726(12) 0.0351(7) Uani 1 d . .
C62B C 1.1578(4) 0.4579(6) 1.1035(5) 0.042(3) Uani 1 d . .
C63B C 1.1506(5) 0.4017(7) 1.0676(5) 0.046(3) Uani 1 d . .
C64B C 1.1728(5) 0.3332(6) 1.0707(5) 0.048(4) Uani 1 d . .
C65B C 1.2025(5) 0.3168(7) 1.1087(6) 0.063(4) Uani 1 d . .
C66B C 1.2073(5) 0.3681(6) 1.1442(6) 0.053(4) Uani 1 d . .
C67B C 1.1857(5) 0.4369(6) 1.1418(5) 0.049(3) Uani 1 d . .
F63B F 1.1221(3) 0.4181(4) 1.0299(3) 0.060(2) Uani 1 d . .
F64B F 1.1640(3) 0.2811(4) 1.0357(4) 0.076(3) Uani 1 d . .
F65B F 1.2214(3) 0.2477(4) 1.1126(4) 0.079(3) Uani 1 d . .
F66B F 1.2341(3) 0.3505(4) 1.1832(4) 0.080(3) Uani 1 d . .
F67B F 1.1937(3) 0.4871(4) 1.1776(3) 0.061(2) Uani 1 d . .
C1B C 1.2472(4) 0.5881(6) 1.0606(4) 0.035(3) Uani 1 d . .
C2B C 1.2212(5) 0.5824(8) 1.0174(5) 0.052(4) Uani 1 d . .
H2B H 1.2000(5) 0.6217(8) 1.0075(5) 0.062 Uiso 1 calc R .
C3B C 1.2273(5) 0.5180(8) 0.9894(5) 0.059(4) Uani 1 d . .
H3B H 1.2091(5) 0.5133(8) 0.9607(5) 0.071 Uiso 1 calc R .
C4B C 1.2576(5) 0.4624(8) 1.0010(6) 0.060(4) Uani 1 d . .
H4B H 1.2614(5) 0.4197(8) 0.9806(6) 0.072 Uiso 1 calc R .
C5B C 1.2834(5) 0.4678(8) 1.0431(6) 0.065(5) Uani 1 d . .
H5B H 1.3049(5) 0.4284(8) 1.0518(6) 0.079 Uiso 1 calc R .
C6B C 1.2782(5) 0.5323(7) 1.0739(5) 0.049(4) Uani 1 d . .
H6B H 1.2960(5) 0.5360(7) 1.1030(5) 0.059 Uiso 1 calc R .
C7B C 1.2843(4) 0.6750(6) 1.1413(4) 0.035(3) Uani 1 d . .
C8B C 1.2852(4) 0.6305(7) 1.1806(4) 0.040(3) Uani 1 d . .
H8B H 1.2586(4) 0.5983(7) 1.1871(4) 0.048 Uiso 1 calc R .
C9B C 1.3237(5) 0.6306(8) 1.2116(5) 0.051(3) Uani 1 d . .
H9B H 1.3249(5) 0.5961(8) 1.2378(5) 0.061 Uiso 1 calc R .
C10B C 1.3620(5) 0.6832(7) 1.2038(5) 0.046(3) Uani 1 d . .
H10B H 1.3883(5) 0.6862(7) 1.2255(5) 0.056 Uiso 1 calc R .
C11B C 1.3597(5) 0.7287(6) 1.1648(5) 0.045(3) Uani 1 d . .
H11B H 1.3850(5) 0.7637(6) 1.1591(5) 0.053 Uiso 1 calc R .
C12B C 1.3223(4) 0.7261(6) 1.1333(5) 0.040(3) Uani 1 d . .
H12B H 1.3218(4) 0.7585(6) 1.1061(5) 0.048 Uiso 1 calc R .
C13B C 1.2356(4) 0.7490(6) 1.0616(4) 0.027(2) Uani 1 d . .
C14B C 1.2694(4) 0.7542(7) 1.0224(4) 0.042(3) Uani 1 d . .
H14B H 1.2907(4) 0.7135(7) 1.0156(4) 0.051 Uiso 1 calc R .
C15B C 1.2705(5) 0.8191(9) 0.9950(5) 0.061(4) Uani 1 d . .
H15B H 1.2930(5) 0.8229(9) 0.9694(5) 0.073 Uiso 1 calc R .
C16B C 1.2399(5) 0.8782(7) 1.0037(5) 0.052(4) Uani 1 d . .
H16B H 1.2423(5) 0.9229(7) 0.9849(5) 0.062 Uiso 1 calc R .
C17B C 1.2058(5) 0.8737(7) 1.0395(4) 0.045(3) Uani 1 d . .
H17B H 1.1835(5) 0.9137(7) 1.0442(4) 0.054 Uiso 1 calc R .
C18B C 1.2047(4) 0.8105(6) 1.0682(5) 0.037(3) Uani 1 d . .
H18B H 1.1819(4) 0.8085(6) 1.0936(5) 0.045 Uiso 1 calc R .
C19B C 1.2011(4) 0.7909(6) 1.2146(4) 0.031(3) Uani 1 d . .
C20B C 1.2318(4) 0.7624(6) 1.2500(5) 0.038(3) Uani 1 d . .
H20B H 1.2254(4) 0.7139(6) 1.2632(5) 0.046 Uiso 1 calc R .
C21B C 1.2719(5) 0.8030(8) 1.2665(5) 0.057(4) Uani 1 d . .
H21B H 1.2926(5) 0.7828(8) 1.2905(5) 0.069 Uiso 1 calc R .
C22B C 1.2801(5) 0.8731(8) 1.2468(5) 0.054(4) Uani 1 d . .
H22B H 1.3069(5) 0.9018(8) 1.2575(5) 0.065 Uiso 1 calc R .
C23B C 1.2508(5) 0.9026(6) 1.2122(5) 0.046(3) Uani 1 d . .
H23B H 1.2571(5) 0.9513(6) 1.1993(5) 0.056 Uiso 1 calc R .
C24B C 1.2121(4) 0.8614(6) 1.1963(5) 0.040(3) Uani 1 d . .
H24B H 1.1922(4) 0.8822(6) 1.1718(5) 0.048 Uiso 1 calc R .
C25B C 1.1065(4) 0.8060(5) 1.1765(4) 0.027(2) Uani 1 d . .
C26B C 1.0947(4) 0.8665(6) 1.2065(4) 0.032(3) Uani 1 d . .
H26B H 1.1109(4) 0.8724(6) 1.2364(4) 0.039 Uiso 1 calc R .
C27B C 1.0602(4) 0.9173(6) 1.1934(4) 0.035(3) Uani 1 d . .
H27B H 1.0527(4) 0.9582(6) 1.2143(4) 0.042 Uiso 1 calc R .
C28B C 1.0360(4) 0.9104(6) 1.1501(4) 0.035(3) Uani 1 d . .
H28B H 1.0123(4) 0.9465(6) 1.1411(4) 0.042 Uiso 1 calc R .
C29B C 1.0467(4) 0.8499(6) 1.1200(4) 0.035(3) Uani 1 d . .
H29B H 1.0299(4) 0.8442(6) 1.0905(4) 0.042 Uiso 1 calc R .
C30B C 1.0816(4) 0.7979(5) 1.1327(4) 0.034(3) Uani 1 d . .
H30B H 1.0887(4) 0.7568(5) 1.1118(4) 0.040 Uiso 1 calc R .
C31B C 1.1247(4) 0.6960(6) 1.2497(4) 0.029(2) Uani 1 d . .
H31B H 1.1491(4) 0.6645(6) 1.2664(4) 0.035 Uiso 1 calc R .
H31D H 1.1150(4) 0.7374(6) 1.2717(4) 0.035 Uiso 1 calc R .
C32B C 1.0224(4) 0.7016(5) 1.2369(4) 0.030(3) Uani 1 d . .
C33B C 0.9911(4) 0.7090(6) 1.1985(5) 0.035(3) Uani 1 d . .
H33B H 0.9984(4) 0.6842(6) 1.1691(5) 0.042 Uiso 1 calc R .
C34B C 0.9502(4) 0.7508(6) 1.2019(6) 0.047(3) Uani 1 d . .
H34B H 0.9294(4) 0.7551(6) 1.1749(6) 0.056 Uiso 1 calc R .
C35B C 0.9393(5) 0.7861(8) 1.2434(8) 0.073(6) Uani 1 d . .
H35B H 0.9106(5) 0.8151(8) 1.2452(8) 0.087 Uiso 1 calc R .
C36B C 0.9687(6) 0.7813(9) 1.2839(6) 0.069(5) Uani 1 d . .
H36B H 0.9601(6) 0.8056(9) 1.3132(6) 0.083 Uiso 1 calc R .
C37B C 1.0111(5) 0.7395(7) 1.2798(5) 0.051(3) Uani 1 d . .
H37B H 1.0326(5) 0.7367(7) 1.3063(5) 0.061 Uiso 1 calc R .
C38B C 1.0683(5) 0.5779(7) 1.2871(5) 0.050(4) Uani 1 d . .
C39B C 1.0265(5) 0.5741(10) 1.3154(6) 0.076(6) Uani 1 d . .
H39B H 0.9991(5) 0.6023(10) 1.3056(6) 0.092 Uiso 1 calc R .
C40B C 1.0235(7) 0.5315(14) 1.3567(7) 0.122(10) Uani 1 d . .
H40B H 0.9957(7) 0.5323(14) 1.3766(7) 0.147 Uiso 1 calc R .
C41B C 1.0617(8) 0.4890(15) 1.3672(9) 0.164(15) Uani 1 d . .
H41B H 1.0611(8) 0.4599(15) 1.3959(9) 0.197 Uiso 1 calc R .
C42B C 1.1035(7) 0.4851(13) 1.3374(10) 0.161(14) Uani 1 d . .
H42B H 1.1289(7) 0.4512(13) 1.3450(10) 0.193 Uiso 1 calc R .
C43B C 1.1066(6) 0.5322(9) 1.2965(7) 0.090(7) Uani 1 d . .
H43B H 1.1343(6) 0.5320(9) 1.2764(7) 0.108 Uiso 1 calc R .
C44B C 0.9831(5) 0.4702(6) 1.2175(5) 0.045(3) Uani 1 d . .
C45B C 0.9487(5) 0.5267(7) 1.2215(5) 0.047(3) Uani 1 d . .
H45B H 0.9491(5) 0.5672(7) 1.1990(5) 0.057 Uiso 1 calc R .
C46B C 0.9138(5) 0.5264(9) 1.2572(6) 0.060(4) Uani 1 d . .
H46B H 0.8897(5) 0.5645(9) 1.2584(6) 0.072 Uiso 1 calc R .
C47B C 0.9153(6) 0.4677(10) 1.2916(6) 0.069(5) Uani 1 d . .
H47B H 0.8921(6) 0.4661(10) 1.3167(6) 0.083 Uiso 1 calc R .
C48B C 0.9504(7) 0.4126(10) 1.2887(6) 0.078(6) Uani 1 d . .
H48B H 0.9512(7) 0.3729(10) 1.3118(6) 0.094 Uiso 1 calc R .
C49B C 0.9833(6) 0.4151(8) 1.2535(7) 0.070(5) Uani 1 d . .
H49B H 1.0079(6) 0.3776(8) 1.2530(7) 0.084 Uiso 1 calc R .
C50B C 1.0578(5) 0.3840(7) 1.1721(7) 0.068(5) Uani 1 d . .
C51B C 1.0479(5) 0.3262(7) 1.1392(8) 0.080(5) Uani 1 d . .
H51B H 1.0245(5) 0.3332(7) 1.1147(8) 0.096 Uiso 1 calc R .
C52B C 1.0730(7) 0.2580(8) 1.1432(9) 0.098(7) Uani 1 d . .
H52B H 1.0675(7) 0.2176(8) 1.1213(9) 0.117 Uiso 1 calc R .
C54B C 1.1055(8) 0.2512(10) 1.1793(12) 0.145(12) Uani 1 d . .
H54B H 1.1201(8) 0.2032(10) 1.1843(12) 0.174 Uiso 1 calc R .
C53B C 1.1179(7) 0.3074(10) 1.2079(12) 0.155(14) Uani 1 d . .
H53B H 1.1438(7) 0.3019(10) 1.2300(12) 0.186 Uiso 1 calc R .
C55B C 1.0932(6) 0.3731(8) 1.2053(9) 0.101(8) Uani 1 d . .
H55B H 1.1006(6) 0.4127(8) 1.2272(9) 0.121 Uiso 1 calc R .
C56B C 0.9867(5) 0.4680(6) 1.1144(5) 0.043(3) Uani 1 d . .
C57B C 0.9412(4) 0.4318(6) 1.1184(5) 0.042(3) Uani 1 d . .
H57B H 0.9300(4) 0.4126(6) 1.1483(5) 0.050 Uiso 1 calc R .
C58B C 0.9140(5) 0.4255(7) 1.0772(6) 0.055(4) Uani 1 d . .
H58B H 0.8837(5) 0.4007(7) 1.0786(6) 0.066 Uiso 1 calc R .
C59B C 0.9302(6) 0.4552(9) 1.0326(7) 0.069(5) Uani 1 d . .
H59B H 0.9109(6) 0.4506(9) 1.0045(7) 0.083 Uiso 1 calc R .
C60B C 0.9737(5) 0.4904(8) 1.0305(5) 0.058(4) Uani 1 d . .
H60B H 0.9846(5) 0.5109(8) 1.0008(5) 0.069 Uiso 1 calc R .
C61B C 1.0029(5) 0.4967(8) 1.0719(6) 0.055(4) Uani 1 d . .
H61B H 1.0334(5) 0.5207(8) 1.0702(6) 0.066 Uiso 1 calc R .
S2A S 1.25516(15) 0.5331(2) 1.3254(2) 0.0614(11) Uani 1 d D .
O1A O 1.2266(4) 0.5818(5) 1.2960(4) 0.088(4) Uani 1 d D .
O2A O 1.2326(4) 0.5092(6) 1.3692(4) 0.086(4) Uani 1 d D .
O3A O 1.3043(3) 0.5534(7) 1.3302(4) 0.090(4) Uani 1 d D .
C68A C 1.2567(5) 0.4472(8) 1.2907(6) 0.086(6) Uani 1 d D .
F1A F 1.2776(4) 0.4622(6) 1.2482(4) 0.103(4) Uani 1 d D .
F2A F 1.2144(4) 0.4214(6) 1.2808(4) 0.124(5) Uani 1 d D .
F3A F 1.2812(5) 0.3965(5) 1.3109(5) 0.147(6) Uani 1 d D .
S2B S 0.86556(14) 0.9661(3) 0.8180(2) 0.0768(14) Uani 1 d D .
O1B O 0.8931(4) 0.9292(5) 0.8551(4) 0.076(3) Uani 1 d D .
O2B O 0.8168(4) 0.9347(11) 0.8133(5) 0.165(9) Uani 1 d D .
O3B O 0.8880(6) 0.9708(12) 0.7716(5) 0.213(11) Uani 1 d D .
C68B C 0.8571(7) 1.0580(10) 0.8391(6) 0.206(22) Uani 1 d D .
F1B F 0.8343(4) 1.0542(7) 0.8825(4) 0.132(5) Uani 1 d D .
F2B F 0.8293(6) 1.1003(8) 0.8126(5) 0.187(8) Uani 1 d D .
F3B F 0.8977(4) 1.0885(10) 0.8452(7) 0.290(18) Uani 1 d D .
C70 C 1.2600(6) 1.1534(9) 0.7321(7) 0.106(6) Uani 1 d DU .
H70A H 1.2804(6) 1.1729(9) 0.7057(7) 0.127 Uiso 1 calc R .
H70B H 1.2793(6) 1.1177(9) 0.7517(7) 0.127 Uiso 1 calc R .
Cl1 Cl 1.2076(2) 1.1068(2) 0.7083(2) 0.093(2) Uani 1 d DU .
Cl2 Cl 1.2383(3) 1.2304(3) 0.7688(2) 0.141(3) Uani 1 d DU .
C71_a C 1.1662(9) 0.6362(11) 1.3882(17) 0.113(11) Uani 0.50 d PDU 1
H71C_a H 1.1835(9) 0.6093(11) 1.4143(17) 0.136 Uiso 0.50 calc PR 1
H71D_a H 1.1676(9) 0.6050(11) 1.3587(17) 0.136 Uiso 0.50 calc PR 1
Cl3_a Cl 1.1925(5) 0.7287(7) 1.3778(5) 0.118(4) Uani 0.50 d PDU 1
Cl4_a Cl 1.1047(6) 0.6546(12) 1.4052(8) 0.199(8) Uani 0.50 d PDU 1
C71'_b C 1.1951(11) 0.6810(21) 1.4118(15) 0.146(13) Uani 0.50 d PDU 2
H71C_b H 1.2152(11) 0.7127(21) 1.4332(15) 0.176 Uiso 0.50 calc PR 2
H71D_b H 1.2164(11) 0.6533(21) 1.3892(15) 0.176 Uiso 0.50 calc PR 2
Cl3'_b Cl 1.1523(18) 0.7387(20) 1.3791(12) 0.445(23) Uani 0.50 d PDU 2
Cl4'_b Cl 1.1592(7) 0.6155(9) 1.4465(5) 0.186(8) Uani 0.50 d PDU 2
C72_a C 1.0179(40) 0.1378(33) 1.2516(15) 0.300(24) Uani 0.50 d PDU 1
H72A_a H 1.0525(40) 0.1425(33) 1.2594(15) 0.360 Uiso 0.50 calc PR 1
H72B_a H 1.0029(40) 0.1019(33) 1.2744(15) 0.360 Uiso 0.50 calc PR 1
Cl5_a Cl 1.0098(10) 0.1060(7) 1.1902(5) 0.235(12) Uani 0.50 d PDU 1
Cl6_a Cl 0.9886(9) 0.2292(8) 1.2545(7) 0.204(10) Uani 0.50 d PDU 1
C72'_b C 1.0328(23) 0.1467(21) 1.2485(33) 0.320(25) Uani 0.50 d PDU 2
H72C_b H 1.0551(23) 0.1273(21) 1.2237(33) 0.384 Uiso 0.50 calc PR 2
H72D_b H 1.0262(23) 0.1058(21) 1.2719(33) 0.384 Uiso 0.50 calc PR 2
Cl5'_b Cl 0.9775(10) 0.1799(11) 1.2213(11) 0.309(14) Uani 0.50 d PDU 2
Cl6'_b Cl 1.0582(8) 0.2284(11) 1.2784(6) 0.208(8) Uani 0.50 d PDU 2
C73_a C 0.3509(9) 0.4028(19) 0.3852(35) 0.230(20) Uani 0.50 d PDU 1
H73A_a H 0.3380(9) 0.4178(19) 0.3534(35) 0.275 Uiso 0.50 calc PR 1
H73B_a H 0.3402(9) 0.4399(19) 0.4096(35) 0.275 Uiso 0.50 calc PR 1
Cl7_a Cl 0.4159(7) 0.3977(10) 0.3834(10) 0.210(10) Uani 0.50 d PDU 1
Cl8_a Cl 0.3312(9) 0.3085(16) 0.4009(11) 0.317(17) Uani 0.50 d PDU 1
C73'_b C 0.3432(22) 0.3317(44) 0.3935(24) 0.253(21) Uani 0.50 d PDU 2
H73C_b H 0.3111(22) 0.3468(44) 0.3813(24) 0.303 Uiso 0.50 calc PR 2
H73D_b H 0.3394(22) 0.2878(44) 0.4152(24) 0.303 Uiso 0.50 calc PR 2
Cl7'_b Cl 0.3719(12) 0.4098(14) 0.4243(9) 0.267(13) Uani 0.50 d PDU 2
Cl8'_b Cl 0.3831(11) 0.3089(10) 0.3442(7) 0.255(12) Uani 0.50 d PDU 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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P2A Pd1A S1A 147.19(11) . . y
P2A Pd1A P1A 106.64(10) . . y
S1A Pd1A P1A 105.91(10) . . y
P2A Pd1A Pd2A 92.71(8) . . y
S1A Pd1A Pd2A 55.42(7) . . y
P1A Pd1A Pd2A 159.91(7) . . y
P3A Pd2A S1A 150.65(10) . . y
P3A Pd2A P4A 105.42(11) . . y
S1A Pd2A P4A 103.42(10) . . y
P3A Pd2A Pd1A 95.62(8) . . ?
S1A Pd2A Pd1A 55.13(7) . . ?
P4A Pd2A Pd1A 158.00(8) . . ?
C1A P1A C7A 104.4(5) . . ?
C1A P1A C13A 105.6(5) . . ?
C7A P1A C13A 103.3(5) . . ?
C1A P1A Pd1A 114.4(4) . . ?
C7A P1A Pd1A 118.5(4) . . ?
C13A P1A Pd1A 109.3(3) . . ?
C19A P2A C31A 104.5(5) . . ?
C19A P2A C25A 103.4(5) . . ?
C31A P2A C25A 105.0(5) . . ?
C19A P2A Pd1A 113.4(3) . . ?
C31A P2A Pd1A 109.8(3) . . ?
C25A P2A Pd1A 119.3(3) . . ?
C32A P3A C38A 105.5(5) . . ?
C32A P3A C31A 105.6(5) . . ?
C38A P3A C31A 101.8(5) . . ?
C32A P3A Pd2A 118.3(4) . . ?
C38A P3A Pd2A 113.2(3) . . ?
C31A P3A Pd2A 110.8(4) . . ?
C44A P4A C56A 103.4(5) . . ?
C44A P4A C50A 103.2(5) . . ?
C56A P4A C50A 105.1(5) . . ?
C44A P4A Pd2A 120.1(4) . . ?
C56A P4A Pd2A 109.2(4) . . ?
C50A P4A Pd2A 114.4(4) . . ?
C62A S1A Pd1A 115.2(4) . . ?
C62A S1A Pd2A 110.8(4) . . ?
Pd1A S1A Pd2A 69.45(8) . . y
C67A C62A C63A 115.0(11) . . ?
C67A C62A S1A 119.8(11) . . ?
C63A C62A S1A 125.2(9) . . ?
F63A C63A C64A 117.1(13) . . ?
F63A C63A C62A 119.0(9) . . ?
C64A C63A C62A 123.8(13) . . ?
F64A C64A C65A 120.5(13) . . ?
F64A C64A C63A 120.1(15) . . ?
C65A C64A C63A 119.3(15) . . ?
F65A C65A C66A 117.8(16) . . ?
F65A C65A C64A 122.1(18) . . ?
C66A C65A C64A 120.0(13) . . ?
F66A C66A C65A 121.9(16) . . ?
F66A C66A C67A 118.2(20) . . ?
C65A C66A C67A 119.9(15) . . ?
F67A C67A C66A 119.5(14) . . ?
F67A C67A C62A 118.5(11) . . ?
C66A C67A C62A 121.9(16) . . ?
C2A C1A C6A 116.8(11) . . ?
C2A C1A P1A 125.0(9) . . ?
C6A C1A P1A 118.2(9) . . ?
C3A C2A C1A 119.9(11) . . ?
C4A C3A C2A 120.8(11) . . ?
C3A C4A C5A 120.5(12) . . ?
C4A C5A C6A 120.9(12) . . ?
C5A C6A C1A 121.0(12) . . ?
C8A C7A C12A 119.9(11) . . ?
C8A C7A P1A 120.4(9) . . ?
C12A C7A P1A 119.7(9) . . ?
C9A C8A C7A 119.1(12) . . ?
C10A C9A C8A 120.2(13) . . ?
C11A C10A C9A 120.5(11) . . ?
C10A C11A C12A 122.2(11) . . ?
C11A C12A C7A 118.1(12) . . ?
C18A C13A C14A 117.9(10) . . ?
C18A C13A P1A 123.3(9) . . ?
C14A C13A P1A 118.7(8) . . ?
C15A C14A C13A 122.6(11) . . ?
C14A C15A C16A 117.6(12) . . ?
C17A C16A C15A 122.1(11) . . ?
C16A C17A C18A 119.0(11) . . ?
C17A C18A C13A 120.7(12) . . ?
C24A C19A C20A 118.2(10) . . ?
C24A C19A P2A 121.1(7) . . ?
C20A C19A P2A 120.4(9) . . ?
C21A C20A C19A 120.1(11) . . ?
C22A C21A C20A 121.7(10) . . ?
C21A C22A C23A 117.9(11) . . ?
C22A C23A C24A 121.8(11) . . ?
C19A C24A C23A 120.1(10) . . ?
C30A C25A C26A 119.6(11) . . ?
C30A C25A P2A 119.6(9) . . ?
C26A C25A P2A 120.6(8) . . ?
C27A C26A C25A 120.1(12) . . ?
C26A C27A C28A 120.9(12) . . ?
C27A C28A C29A 119.5(12) . . ?
C28A C29A C30A 119.5(12) . . ?
C25A C30A C29A 120.3(12) . . ?
P2A C31A P3A 108.9(5) . . y
C37A C32A C33A 119.4(10) . . ?
C37A C32A P3A 119.7(8) . . ?
C33A C32A P3A 120.8(9) . . ?
C34A C33A C32A 118.7(11) . . ?
C35A C34A C33A 120.6(11) . . ?
C34A C35A C36A 121.0(12) . . ?
C37A C36A C35A 117.0(12) . . ?
C32A C37A C36A 123.0(11) . . ?
C39A C38A C43A 119.3(10) . . ?
C39A C38A P3A 124.4(8) . . ?
C43A C38A P3A 116.3(8) . . ?
C38A C39A C40A 119.1(11) . . ?
C39A C40A C41A 121.5(12) . . ?
C42A C41A C40A 119.9(11) . . ?
C41A C42A C43A 119.3(12) . . ?
C42A C43A C38A 120.9(11) . . ?
C45A C44A C49A 118.1(12) . . ?
C45A C44A P4A 124.5(10) . . ?
C49A C44A P4A 117.4(9) . . ?
C44A C45A C46A 119.8(13) . . ?
C47A C46A C45A 121.3(14) . . ?
C48A C47A C46A 118.4(14) . . ?
C47A C48A C49A 121.7(13) . . ?
C48A C49A C44A 120.8(12) . . ?
C51A C50A C55A 117.2(12) . . ?
C51A C50A P4A 120.9(9) . . ?
C55A C50A P4A 121.9(9) . . ?
C52A C51A C50A 120.6(12) . . ?
C51A C52A C53A 121.4(13) . . ?
C54A C53A C52A 119.4(12) . . ?
C55A C54A C53A 118.3(11) . . ?
C54A C55A C50A 123.0(11) . . ?
C57A C56A C61A 117.6(10) . . ?
C57A C56A P4A 119.6(9) . . ?
C61A C56A P4A 122.8(9) . . ?
C58A C57A C56A 122.1(12) . . ?
C57A C58A C59A 119.9(13) . . ?
C60A C59A C58A 119.7(12) . . ?
C61A C60A C59A 120.4(13) . . ?
C60A C61A C56A 120.2(13) . . ?
P2B Pd1B S1B 147.40(11) . . y
P2B Pd1B P1B 107.09(10) . . y
S1B Pd1B P1B 104.91(11) . . y
P2B Pd1B Pd2B 93.03(8) . . ?
S1B Pd1B Pd2B 55.72(8) . . ?
P1B Pd1B Pd2B 159.47(8) . . ?
P3B Pd2B S1B 150.53(11) . . y
P3B Pd2B P4B 105.07(12) . . y
S1B Pd2B P4B 103.93(12) . . y
P3B Pd2B Pd1B 95.34(8) . . ?
S1B Pd2B Pd1B 55.25(7) . . ?
P4B Pd2B Pd1B 158.44(10) . . ?
C13B P1B C7B 106.3(5) . . ?
C13B P1B C1B 103.8(5) . . ?
C7B P1B C1B 104.8(5) . . ?
C13B P1B Pd1B 117.5(4) . . ?
C7B P1B Pd1B 114.0(4) . . ?
C1B P1B Pd1B 109.3(4) . . ?
C25B P2B C19B 103.9(5) . . ?
C25B P2B C31B 103.4(5) . . ?
C19B P2B C31B 104.4(5) . . ?
C25B P2B Pd1B 113.0(3) . . ?
C19B P2B Pd1B 120.2(3) . . ?
C31B P2B Pd1B 110.4(3) . . ?
C32B P3B C38B 106.4(6) . . ?
C32B P3B C31B 105.1(5) . . ?
C38B P3B C31B 100.8(5) . . ?
C32B P3B Pd2B 117.5(4) . . ?
C38B P3B Pd2B 112.7(5) . . ?
C31B P3B Pd2B 112.7(4) . . ?
C44B P4B C50B 103.5(7) . . ?
C44B P4B C56B 102.9(6) . . ?
C50B P4B C56B 105.3(7) . . ?
C44B P4B Pd2B 120.8(4) . . ?
C50B P4B Pd2B 108.1(4) . . ?
C56B P4B Pd2B 114.9(4) . . ?
C62B S1B Pd1B 114.7(4) . . ?
C62B S1B Pd2B 110.9(5) . . ?
Pd1B S1B Pd2B 69.02(9) . . y
C67B C62B C63B 115.8(10) . . ?
C67B C62B S1B 126.0(9) . . ?
C63B C62B S1B 118.0(10) . . ?
F63B C63B C64B 120.5(11) . . ?
F63B C63B C62B 118.6(10) . . ?
C64B C63B C62B 120.8(12) . . ?
F64B C64B C65B 121.0(11) . . ?
F64B C64B C63B 118.3(13) . . ?
C65B C64B C63B 120.7(11) . . ?
F65B C65B C66B 121.2(14) . . ?
F65B C65B C64B 119.6(12) . . ?
C66B C65B C64B 118.7(11) . . ?
C65B C66B F66B 119.1(11) . . ?
C65B C66B C67B 121.7(13) . . ?
F66B C66B C67B 119.2(12) . . ?
C62B C67B F67B 119.1(9) . . ?
C62B C67B C66B 122.1(12) . . ?
F67B C67B C66B 118.8(12) . . ?
C6B C1B C2B 120.4(11) . . ?
C6B C1B P1B 122.1(10) . . ?
C2B C1B P1B 117.2(9) . . ?
C3B C2B C1B 118.2(13) . . ?
C4B C3B C2B 123.1(14) . . ?
C3B C4B C5B 118.9(13) . . ?
C4B C5B C6B 120.8(13) . . ?
C1B C6B C5B 118.6(14) . . ?
C8B C7B C12B 119.2(11) . . ?
C8B C7B P1B 118.5(9) . . ?
C12B C7B P1B 122.3(9) . . ?
C7B C8B C9B 121.6(12) . . ?
C8B C9B C10B 119.1(12) . . ?
C11B C10B C9B 118.2(12) . . ?
C12B C11B C10B 122.2(12) . . ?
C11B C12B C7B 119.6(12) . . ?
C18B C13B C14B 116.8(10) . . ?
C18B C13B P1B 120.9(9) . . ?
C14B C13B P1B 122.3(9) . . ?
C15B C14B C13B 119.1(12) . . ?
C16B C15B C14B 121.5(13) . . ?
C15B C16B C17B 120.9(12) . . ?
C18B C17B C16B 118.8(13) . . ?
C17B C18B C13B 122.8(12) . . ?
C24B C19B C20B 116.7(11) . . ?
C24B C19B P2B 123.1(9) . . ?
C20B C19B P2B 120.2(8) . . ?
C19B C20B C21B 122.2(12) . . ?
C22B C21B C20B 117.5(13) . . ?
C23B C22B C21B 121.8(12) . . ?
C24B C23B C22B 119.6(11) . . ?
C23B C24B C19B 122.2(12) . . ?
C26B C25B C30B 118.7(10) . . ?
C26B C25B P2B 121.3(8) . . ?
C30B C25B P2B 119.9(7) . . ?
C27B C26B C25B 120.6(10) . . ?
C26B C27B C28B 121.1(10) . . ?
C29B C28B C27B 119.1(10) . . ?
C30B C29B C28B 120.6(11) . . ?
C29B C30B C25B 119.8(10) . . ?
P3B C31B P2B 108.9(6) . . y
C33B C32B C37B 118.1(11) . . ?
C33B C32B P3B 121.2(9) . . ?
C37B C32B P3B 120.5(10) . . ?
C34B C33B C32B 121.7(12) . . ?
C35B C34B C33B 119.9(14) . . ?
C34B C35B C36B 122.2(13) . . ?
C35B C36B C37B 117.5(14) . . ?
C36B C37B C32B 120.6(14) . . ?
C43B C38B C39B 120.7(13) . . ?
C43B C38B P3B 116.9(12) . . ?
C39B C38B P3B 122.2(11) . . ?
C40B C39B C38B 123.0(17) . . ?
C41B C40B C39B 116.3(19) . . ?
C40B C41B C42B 123.3(14) . . ?
C41B C42B C43B 119.3(18) . . ?
C38B C43B C42B 117.0(19) . . ?
C45B C44B C49B 116.5(14) . . ?
C45B C44B P4B 118.6(9) . . ?
C49B C44B P4B 124.8(12) . . ?
C44B C45B C46B 122.6(13) . . ?
C45B C46B C47B 117.7(15) . . ?
C48B C47B C46B 120.0(15) . . ?
C49B C48B C47B 120.1(15) . . ?
C48B C49B C44B 122.9(16) . . ?
C55B C50B C51B 118.8(14) . . ?
C55B C50B P4B 120.6(13) . . ?
C51B C50B P4B 120.5(12) . . ?
C50B C51B C52B 118.6(18) . . ?
C54B C52B C51B 117.9(19) . . ?
C52B C54B C53B 123.7(17) . . ?
C55B C53B C54B 118.7(22) . . ?
C53B C55B C50B 121.7(21) . . ?
C61B C56B C57B 121.9(13) . . ?
C61B C56B P4B 118.8(10) . . ?
C57B C56B P4B 119.3(11) . . ?
C58B C57B C56B 117.5(13) . . ?
C57B C58B C59B 121.4(13) . . ?
C60B C59B C58B 119.3(15) . . ?
C59B C60B C61B 120.7(15) . . ?
C56B C61B C60B 119.2(14) . . ?
O3A S2A O1A 115.9(6) . . ?
O3A S2A O2A 114.7(7) . . ?
O1A S2A O2A 114.8(7) . . ?
O3A S2A C68A 103.9(7) . . ?
O1A S2A C68A 102.3(7) . . ?
O2A S2A C68A 102.6(6) . . ?
F3A C68A F2A 109.7(12) . . ?
F3A C68A F1A 107.5(14) . . ?
F2A C68A F1A 106.0(13) . . ?
F3A C68A S2A 112.0(12) . . ?
F2A C68A S2A 112.9(12) . . ?
F1A C68A S2A 108.4(10) . . ?
O3B S2B O1B 116.0(8) . . ?
O3B S2B O2B 110.1(9) . . ?
O1B S2B O2B 112.5(7) . . ?
O3B S2B C68B 107.9(9) . . ?
O1B S2B C68B 104.6(7) . . ?
O2B S2B C68B 104.9(9) . . ?
F3B C68B F2B 111.3(16) . . ?
F3B C68B F1B 108.6(16) . . ?
F2B C68B F1B 104.7(14) . . ?
F3B C68B S2B 108.7(15) . . ?
F2B C68B S2B 115.0(14) . . ?
F1B C68B S2B 108.4(12) . . ?
Cl1 C70 Cl2 106.4(9) . . ?
Cl3_a C71_a Cl4_a 105.2(10) . . ?
Cl3'_b C71'_b Cl4'_b 105.4(11) . . ?
Cl5_a C72_a Cl6_a 105.3(11) . . ?
Cl5'_b C72'_b Cl6'_b 105.4(11) . . ?
Cl7_a C73_a Cl8_a 105.4(11) . . ?
Cl7'_b C73'_b Cl8'_b 104.9(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
Pd1A P2A 2.255(3) . y
Pd1A S1A 2.290(3) . y
Pd1A P1A 2.318(3) . y
Pd1A Pd2A 2.6136(11) . y
Pd2A P3A 2.265(3) . y
Pd2A S1A 2.298(3) . y
Pd2A P4A 2.328(3) . y
P1A C1A 1.788(12) . ?
P1A C7A 1.824(11) . ?
P1A C13A 1.835(11) . ?
P2A C19A 1.805(10) . ?
P2A C31A 1.811(10) . y
P2A C25A 1.816(11) . ?
P3A C32A 1.828(10) . ?
P3A C38A 1.832(10) . ?
P3A C31A 1.845(11) . y
P4A C44A 1.804(12) . ?
P4A C56A 1.815(10) . ?
P4A C50A 1.820(13) . ?
S1A C62A 1.747(10) . ?
C62A C67A 1.39(2) . ?
C62A C63A 1.39(2) . ?
C63A F63A 1.332(14) . ?
C63A C64A 1.38(2) . ?
C64A F64A 1.32(2) . ?
C64A C65A 1.36(2) . ?
C65A F65A 1.333(14) . ?
C65A C66A 1.38(3) . ?
C66A F66A 1.33(2) . ?
C66A C67A 1.39(2) . ?
C67A F67A 1.34(2) . ?
C1A C2A 1.403(15) . ?
C1A C6A 1.43(2) . ?
C2A C3A 1.41(2) . ?
C3A C4A 1.36(2) . ?
C4A C5A 1.36(2) . ?
C5A C6A 1.37(2) . ?
C7A C8A 1.39(2) . ?
C7A C12A 1.40(2) . ?
C8A C9A 1.38(2) . ?
C9A C10A 1.37(2) . ?
C10A C11A 1.33(2) . ?
C11A C12A 1.38(2) . ?
C13A C18A 1.375(14) . ?
C13A C14A 1.379(15) . ?
C14A C15A 1.346(15) . ?
C15A C16A 1.38(2) . ?
C16A C17A 1.35(2) . ?
C17A C18A 1.37(2) . ?
C19A C24A 1.36(2) . ?
C19A C20A 1.414(14) . ?
C20A C21A 1.363(15) . ?
C21A C22A 1.37(2) . ?
C22A C23A 1.37(2) . ?
C23A C24A 1.39(2) . ?
C25A C30A 1.37(2) . ?
C25A C26A 1.383(15) . ?
C26A C27A 1.37(2) . ?
C27A C28A 1.37(2) . ?
C28A C29A 1.39(2) . ?
C29A C30A 1.39(2) . ?
C32A C37A 1.360(15) . ?
C32A C33A 1.403(15) . ?
C33A C34A 1.37(2) . ?
C34A C35A 1.39(2) . ?
C35A C36A 1.39(2) . ?
C36A C37A 1.39(2) . ?
C38A C39A 1.38(2) . ?
C38A C43A 1.377(14) . ?
C39A C40A 1.37(2) . ?
C40A C41A 1.36(2) . ?
C41A C42A 1.36(2) . ?
C42A C43A 1.38(2) . ?
C44A C45A 1.37(2) . ?
C44A C49A 1.41(2) . ?
C45A C46A 1.42(2) . ?
C46A C47A 1.38(2) . ?
C47A C48A 1.35(2) . ?
C48A C49A 1.39(2) . ?
C50A C51A 1.38(2) . ?
C50A C55A 1.41(2) . ?
C51A C52A 1.36(2) . ?
C52A C53A 1.39(2) . ?
C53A C54A 1.39(2) . ?
C54A C55A 1.37(2) . ?
C56A C57A 1.38(2) . ?
C56A C61A 1.39(2) . ?
C57A C58A 1.35(2) . ?
C58A C59A 1.38(2) . ?
C59A C60A 1.36(2) . ?
C60A C61A 1.38(2) . ?
Pd1B P2B 2.255(3) . y
Pd1B S1B 2.296(3) . y
Pd1B P1B 2.312(3) . y
Pd1B Pd2B 2.6090(11) . y
Pd2B P3B 2.261(3) . y
Pd2B S1B 2.309(3) . y
Pd2B P4B 2.332(3) . y
P1B C13B 1.800(11) . ?
P1B C7B 1.833(12) . ?
P1B C1B 1.835(11) . ?
P2B C25B 1.811(10) . ?
P2B C19B 1.806(12) . ?
P2B C31B 1.834(11) . y
P3B C32B 1.788(11) . ?
P3B C38B 1.818(12) . ?
P3B C31B 1.826(11) . y
P4B C44B 1.806(15) . ?
P4B C50B 1.845(13) . ?
P4B C56B 1.859(14) . ?
S1B C62B 1.759(11) . ?
C62B C67B 1.37(2) . ?
C62B C63B 1.42(2) . ?
C63B F63B 1.347(15) . ?
C63B C64B 1.36(2) . ?
C64B F64B 1.362(14) . ?
C64B C65B 1.37(2) . ?
C65B F65B 1.333(13) . ?
C65B C66B 1.35(2) . ?
C66B F66B 1.35(2) . ?
C66B C67B 1.36(2) . ?
C67B F67B 1.351(13) . ?
C1B C6B 1.36(2) . ?
C1B C2B 1.41(2) . ?
C2B C3B 1.39(2) . ?
C3B C4B 1.33(2) . ?
C4B C5B 1.37(2) . ?
C5B C6B 1.43(2) . ?
C7B C8B 1.35(2) . ?
C7B C12B 1.41(2) . ?
C8B C9B 1.37(2) . ?
C9B C10B 1.43(2) . ?
C10B C11B 1.35(2) . ?
C11B C12B 1.36(2) . ?
C13B C18B 1.40(2) . ?
C13B C14B 1.44(2) . ?
C14B C15B 1.38(2) . ?
C15B C16B 1.37(2) . ?
C16B C17B 1.37(2) . ?
C17B C18B 1.37(2) . ?
C19B C24B 1.381(15) . ?
C19B C20B 1.40(2) . ?
C20B C21B 1.40(2) . ?
C21B C22B 1.37(2) . ?
C22B C23B 1.36(2) . ?
C23B C24B 1.37(2) . ?
C25B C26B 1.394(14) . ?
C25B C30B 1.41(2) . ?
C26B C27B 1.364(15) . ?
C27B C28B 1.39(2) . ?
C28B C29B 1.389(15) . ?
C29B C30B 1.380(15) . ?
C32B C33B 1.38(2) . ?
C32B C37B 1.40(2) . ?
C33B C34B 1.36(2) . ?
C34B C35B 1.35(2) . ?
C35B C36B 1.39(2) . ?
C36B C37B 1.40(2) . ?
C38B C43B 1.36(2) . ?
C38B C39B 1.41(2) . ?
C39B C40B 1.37(2) . ?
C40B C41B 1.33(3) . ?
C41B C42B 1.43(4) . ?
C42B C43B 1.41(2) . ?
C44B C45B 1.39(2) . ?
C44B C49B 1.40(2) . ?
C45B C46B 1.39(2) . ?
C46B C47B 1.41(2) . ?
C47B C48B 1.38(2) . ?
C48B C49B 1.34(2) . ?
C50B C55B 1.36(2) . ?
C50B C51B 1.40(2) . ?
C51B C52B 1.40(2) . ?
C52B C54B 1.36(3) . ?
C54B C53B 1.32(3) . ?
C53B C55B 1.35(2) . ?
C56B C61B 1.36(2) . ?
C56B C57B 1.42(2) . ?
C57B C58B 1.38(2) . ?
C58B C59B 1.42(2) . ?
C59B C60B 1.36(2) . ?
C60B C61B 1.41(2) . ?
S2A O3A 1.420(9) . ?
S2A O1A 1.430(9) . ?
S2A O2A 1.434(10) . ?
S2A C68A 1.80(2) . ?
C68A F3A 1.26(2) . ?
C68A F2A 1.29(2) . ?
C68A F1A 1.34(2) . ?
S2B O3B 1.435(11) . ?
S2B O1B 1.440(9) . ?
S2B O2B 1.469(11) . ?
S2B C68B 1.74(2) . ?
C68B F3B 1.26(2) . ?
C68B F2B 1.30(2) . ?
C68B F1B 1.36(2) . ?
C70 Cl1 1.800(13) . ?
C70 Cl2 1.803(13) . ?
C71_a Cl3_a 1.81(2) . ?
C71_a Cl4_a 1.80(2) . ?
C71'_b Cl3'_b 1.81(2) . ?
C71'_b Cl4'_b 1.81(2) . ?
C72_a Cl5_a 1.81(2) . ?
C72_a Cl6_a 1.809(15) . ?
C72'_b Cl5'_b 1.81(2) . ?
C72'_b Cl6'_b 1.81(2) . ?
C73_a Cl7_a 1.81(2) . ?
C73_a Cl8_a 1.81(2) . ?
C73'_b Cl7'_b 1.81(2) . ?
C73'_b Cl8'_b 1.81(2) . ?
