#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179333 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323000.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_4323000
loop_
_publ_author_name
'Kelly A. Van Houten'
'Danica C. Heath'
'Chris A. Barringer'
'Arnold L. Rheingold'
'Robert S. Pilato'
_publ_contact_author
;
     Dr. Robert S. Pilato
     Chemistry Department
     University of Maryland, College Park
     College Park, Maryland 20742 400076
     USA
;
_publ_contact_author_email       rp78@umail.umd.edu
_publ_contact_author_fax         301-314-9121
_publ_contact_author_phone       301-405-7022
_publ_section_title
;
 Functionalized 2-Pyridyl-Substituted Metallo-1,2-enedithiolates.
 Synthesis, Characterization, and Photophysical Properties of
 (dppe)M{S2C2(2-pyridine(ium))(CH2CH2OR'')} and
 (dppe)M[{S2C2(CH2CH2-N-2-pyridinium)}]+ (R'' = H, Acetyl, Lauroyl; M =
 Pd, Pt; dppe = 1,2-Bis(diphenylphosphino)ethane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4647
_journal_page_last               4653
_journal_paper_doi               10.1021/ic980273j
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C59 H52 B N P2 Pd S2'
_chemical_formula_weight         1018.29
_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                106.292(2)
_cell_angle_beta                 96.235(2)
_cell_angle_gamma                95.183(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1924(2)
_cell_length_b                   16.0181(2)
_cell_length_c                   17.4368(3)
_cell_measurement_reflns_used    5546
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      3.0
_cell_volume                     2430.09(8)
_computing_cell_refinement       SAINT
_computing_data_collection       'Siemens P4/CCD'
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      218(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       'phi, omega'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11821
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       blade
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_restrained_S_obs      1.139
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_obs          0.0642
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1560
_refine_ls_wR_factor_obs         0.1180
_reflns_number_observed          4478
_reflns_number_total             7214
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980273j.cif
_cod_data_source_block           pilo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^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^)+(0.0300P)^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_cell_volume        2430.09(7)
_cod_database_code               4323000
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 0.32029(6) 0.48220(3) 0.21210(4) 0.0250(2) Uani 1 d . .
S1 S 0.2762(2) 0.60595(11) 0.30680(12) 0.0343(5) Uani 1 d . .
S2 S 0.4671(2) 0.56867(11) 0.15793(12) 0.0302(5) Uani 1 d . .
P1 P 0.1808(2) 0.40035(11) 0.26964(12) 0.0245(5) Uani 1 d . .
P2 P 0.3298(2) 0.35257(11) 0.11796(12) 0.0267(5) Uani 1 d . .
N1 N 0.4051(6) 0.8457(3) 0.2982(4) 0.0263(14) Uani 1 d . .
C1 C 0.3746(7) 0.6899(4) 0.2803(4) 0.023(2) Uani 1 d . .
C2 C 0.3723(7) 0.7778(4) 0.3297(4) 0.024(2) Uani 1 d . .
C3 C 0.3360(7) 0.8007(4) 0.4078(4) 0.030(2) Uani 1 d . .
H3A H 0.3138(7) 0.7563(4) 0.4320(4) 0.035 Uiso 1 calc R .
C4 C 0.3319(8) 0.8857(5) 0.4498(5) 0.038(2) Uani 1 d . .
H4A H 0.3059(8) 0.8994(5) 0.5022(5) 0.045 Uiso 1 calc R .
C5 C 0.3656(8) 0.9515(5) 0.4161(5) 0.037(2) Uani 1 d . .
H5A H 0.3636(8) 1.0104(5) 0.4450(5) 0.045 Uiso 1 calc R .
C6 C 0.4017(7) 0.9300(4) 0.3403(5) 0.031(2) Uani 1 d . .
H6A H 0.4249(7) 0.9746(4) 0.3167(5) 0.037 Uiso 1 calc R .
C7 C 0.4364(8) 0.8243(4) 0.2142(4) 0.034(2) Uani 1 d . .
H7A H 0.4886(8) 0.8762(4) 0.2053(4) 0.041 Uiso 1 calc R .
H7B H 0.3434(8) 0.8077(4) 0.1773(4) 0.041 Uiso 1 calc R .
C8 C 0.5298(8) 0.7496(4) 0.1967(5) 0.033(2) Uani 1 d . .
H8A H 0.5446(8) 0.7334(4) 0.1398(5) 0.039 Uiso 1 calc R .
H8B H 0.6267(8) 0.7677(4) 0.2300(5) 0.039 Uiso 1 calc R .
C9 C 0.4510(7) 0.6722(4) 0.2154(4) 0.026(2) Uani 1 d . .
C10 C 0.1234(8) 0.2915(4) 0.1980(4) 0.032(2) Uani 1 d . .
H10A H 0.0929(8) 0.2496(4) 0.2264(4) 0.039 Uiso 1 calc R .
H10B H 0.0401(8) 0.2934(4) 0.1586(4) 0.039 Uiso 1 calc R .
C11 C 0.2554(7) 0.2643(4) 0.1556(4) 0.029(2) Uani 1 d . .
H11A H 0.2250(7) 0.2108(4) 0.1106(4) 0.035 Uiso 1 calc R .
H11B H 0.3315(7) 0.2520(4) 0.1934(4) 0.035 Uiso 1 calc R .
C21 C -0.0963(8) 0.4450(5) 0.2419(5) 0.049(2) Uani 1 d . .
H21A H -0.0920(8) 0.4156(5) 0.1876(5) 0.058 Uiso 1 calc R .
C22 C -0.2173(9) 0.4889(5) 0.2647(6) 0.057(3) Uani 1 d . .
H22A H -0.2969(9) 0.4869(5) 0.2252(6) 0.069 Uiso 1 calc R .
C23 C -0.2213(9) 0.5340(5) 0.3425(6) 0.050(2) Uani 1 d . .
H23A H -0.3027(9) 0.5636(5) 0.3566(6) 0.060 Uiso 1 calc R .
C24 C -0.1095(9) 0.5367(5) 0.3995(6) 0.048(2) Uani 1 d . .
H24A H -0.1120(9) 0.5694(5) 0.4532(6) 0.057 Uiso 1 calc R .
C25 C 0.0109(8) 0.4914(5) 0.3800(5) 0.036(2) Uani 1 d . .
H25A H 0.0876(8) 0.4919(5) 0.4205(5) 0.043 Uiso 1 calc R .
C26 C 0.0155(7) 0.4464(4) 0.3014(5) 0.026(2) Uani 1 d . .
C31 C 0.4330(7) 0.4146(4) 0.3782(5) 0.036(2) Uani 1 d . .
H31A H 0.4783(7) 0.4482(4) 0.3488(5) 0.044 Uiso 1 calc R .
C32 C 0.5151(9) 0.3998(5) 0.4429(6) 0.050(2) Uani 1 d . .
H32A H 0.6157(9) 0.4220(5) 0.4564(6) 0.060 Uiso 1 calc R .
C33 C 0.4515(9) 0.3532(5) 0.4872(5) 0.043(2) Uani 1 d . .
H33A H 0.5063(9) 0.3451(5) 0.5328(5) 0.052 Uiso 1 calc R .
C34 C 0.3040(9) 0.3175(4) 0.4645(5) 0.042(2) Uani 1 d . .
H34A H 0.2603(9) 0.2834(4) 0.4938(5) 0.051 Uiso 1 calc R .
C35 C 0.2209(8) 0.3315(4) 0.3994(4) 0.029(2) Uani 1 d . .
H35A H 0.1212(8) 0.3075(4) 0.3851(4) 0.035 Uiso 1 calc R .
C36 C 0.2842(7) 0.3810(4) 0.3551(4) 0.028(2) Uani 1 d . .
C41 C 0.1636(9) 0.2632(5) -0.0317(5) 0.048(2) Uani 1 d . .
H41A H 0.1880(9) 0.2116(5) -0.0208(5) 0.057 Uiso 1 calc R .
C42 C 0.0814(10) 0.2576(6) -0.1033(6) 0.065(3) Uani 1 d . .
H42A H 0.0514(10) 0.2026(6) -0.1416(6) 0.078 Uiso 1 calc R .
C43 C 0.0424(10) 0.3322(7) -0.1197(6) 0.067(3) Uani 1 d . .
H43A H -0.0153(10) 0.3284(7) -0.1688(6) 0.080 Uiso 1 calc R .
C44 C 0.0878(11) 0.4116(6) -0.0645(6) 0.069(3) Uani 1 d . .
H44A H 0.0624(11) 0.4628(6) -0.0760(6) 0.083 Uiso 1 calc R .
C45 C 0.1704(9) 0.4177(5) 0.0079(5) 0.050(2) Uani 1 d . .
H45A H 0.1989(9) 0.4730(5) 0.0460(5) 0.060 Uiso 1 calc R .
C46 C 0.2117(7) 0.3433(4) 0.0251(5) 0.032(2) Uani 1 d . .
C51 C 0.5644(8) 0.3622(5) 0.0344(5) 0.043(2) Uani 1 d . .
H51A H 0.5182(8) 0.4060(5) 0.0187(5) 0.051 Uiso 1 calc R .
C52 C 0.6966(9) 0.3386(5) 0.0059(5) 0.050(2) Uani 1 d . .
H52A H 0.7383(9) 0.3665(5) -0.0288(5) 0.060 Uiso 1 calc R .
C53 C 0.7638(9) 0.2759(5) 0.0285(5) 0.049(2) Uani 1 d . .
H53A H 0.8513(9) 0.2594(5) 0.0087(5) 0.059 Uiso 1 calc R .
C54 C 0.7053(9) 0.2366(5) 0.0797(6) 0.055(3) Uani 1 d . .
H54A H 0.7538(9) 0.1942(5) 0.0965(6) 0.066 Uiso 1 calc R .
C55 C 0.5750(8) 0.2587(5) 0.1073(5) 0.044(2) Uani 1 d . .
H55A H 0.5347(8) 0.2303(5) 0.1421(5) 0.053 Uiso 1 calc R .
C56 C 0.5023(8) 0.3221(4) 0.0847(4) 0.031(2) Uani 1 d . .
C61 C -0.0082(8) 0.1167(4) -0.2995(5) 0.034(2) Uani 1 d . .
H61A H -0.0897(8) 0.1185(4) -0.2712(5) 0.041 Uiso 1 calc R .
C62 C 0.0304(8) 0.1866(5) -0.3294(5) 0.039(2) Uani 1 d . .
H62A H -0.0249(8) 0.2341(5) -0.3204(5) 0.047 Uiso 1 calc R .
C63 C 0.1470(9) 0.1871(5) -0.3714(5) 0.046(2) Uani 1 d . .
H63A H 0.1723(9) 0.2341(5) -0.3918(5) 0.055 Uiso 1 calc R .
C64 C 0.2270(9) 0.1165(5) -0.3833(5) 0.049(2) Uani 1 d . .
H64A H 0.3083(9) 0.1150(5) -0.4118(5) 0.059 Uiso 1 calc R .
C65 C 0.1864(7) 0.0481(5) -0.3530(4) 0.032(2) Uani 1 d . .
H65A H 0.2421(7) 0.0007(5) -0.3622(4) 0.038 Uiso 1 calc R .
C66 C 0.0689(7) 0.0447(4) -0.3099(4) 0.024(2) Uani 1 d . .
C71 C 0.1034(8) -0.0391(5) -0.1151(5) 0.036(2) Uani 1 d . .
H71A H 0.0191(8) -0.0806(5) -0.1250(5) 0.043 Uiso 1 calc R .
C72 C 0.1866(9) -0.0173(5) -0.0409(5) 0.042(2) Uani 1 d . .
H72A H 0.1586(9) -0.0434(5) -0.0018(5) 0.050 Uiso 1 calc R .
C73 C 0.3122(8) 0.0433(5) -0.0230(5) 0.038(2) Uani 1 d . .
H73A H 0.3705(8) 0.0586(5) 0.0279(5) 0.046 Uiso 1 calc R .
C74 C 0.3493(8) 0.0802(5) -0.0810(5) 0.037(2) Uani 1 d . .
H74A H 0.4344(8) 0.1211(5) -0.0707(5) 0.044 Uiso 1 calc R .
C75 C 0.2597(7) 0.0569(4) -0.1561(5) 0.034(2) Uani 1 d . .
H75A H 0.2863(7) 0.0846(4) -0.1943(5) 0.041 Uiso 1 calc R .
C76 C 0.1345(7) -0.0044(4) -0.1775(4) 0.029(2) Uani 1 d . .
C81 C -0.1961(8) 0.0023(5) -0.1892(5) 0.036(2) Uani 1 d . .
H81A H -0.1322(8) 0.0488(5) -0.1523(5) 0.043 Uiso 1 calc R .
C82 C -0.3399(8) -0.0118(5) -0.1737(5) 0.042(2) Uani 1 d . .
H82A H -0.3710(8) 0.0237(5) -0.1272(5) 0.050 Uiso 1 calc R .
C83 C -0.4362(9) -0.0789(5) -0.2275(6) 0.047(2) Uani 1 d . .
H83A H -0.5338(9) -0.0899(5) -0.2181(6) 0.057 Uiso 1 calc R .
C84 C -0.3879(8) -0.1290(5) -0.2945(6) 0.045(2) Uani 1 d . .
H84A H -0.4528(8) -0.1747(5) -0.3317(6) 0.054 Uiso 1 calc R .
C85 C -0.2427(8) -0.1128(4) -0.3081(5) 0.036(2) Uani 1 d . .
H85A H -0.2129(8) -0.1478(4) -0.3553(5) 0.043 Uiso 1 calc R .
C86 C -0.1407(7) -0.0477(4) -0.2555(4) 0.027(2) Uani 1 d . .
C91 C 0.0466(8) -0.1505(4) -0.4076(5) 0.034(2) Uani 1 d . .
H91A H -0.0058(8) -0.1142(4) -0.4313(5) 0.041 Uiso 1 calc R .
C92 C 0.0838(8) -0.2269(5) -0.4582(5) 0.036(2) Uani 1 d . .
H92A H 0.0555(8) -0.2416(5) -0.5142(5) 0.043 Uiso 1 calc R .
C93 C 0.1619(9) -0.2808(5) -0.4259(6) 0.045(2) Uani 1 d . .
H93A H 0.1885(9) -0.3324(5) -0.4596(6) 0.054 Uiso 1 calc R .
C94 C 0.2012(8) -0.2584(5) -0.3434(5) 0.036(2) Uani 1 d . .
H94A H 0.2551(8) -0.2948(5) -0.3206(5) 0.043 Uiso 1 calc R .
C95 C 0.1613(7) -0.1826(4) -0.2943(5) 0.031(2) Uani 1 d . .
H95A H 0.1887(7) -0.1695(4) -0.2383(5) 0.038 Uiso 1 calc R .
C96 C 0.0824(7) -0.1241(4) -0.3229(4) 0.026(2) Uani 1 d . .
B1 B 0.0352(9) -0.0329(5) -0.2670(5) 0.028(2) Uani 1 d . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 84.67(7) . . ?
P1 Pd1 S1 89.08(7) . . ?
P2 Pd1 S1 171.85(7) . . ?
P1 Pd1 S2 177.91(9) . . ?
P2 Pd1 S2 96.89(7) . . ?
S1 Pd1 S2 89.49(6) . . ?
C1 S1 Pd1 102.6(2) . . ?
C9 S2 Pd1 102.5(2) . . ?
C36 P1 C26 108.3(3) . . ?
C36 P1 C10 105.1(3) . . ?
C26 P1 C10 108.0(3) . . ?
C36 P1 Pd1 111.7(2) . . ?
C26 P1 Pd1 114.2(2) . . ?
C10 P1 Pd1 109.2(2) . . ?
C56 P2 C46 103.6(3) . . ?
C56 P2 C11 105.8(3) . . ?
C46 P2 C11 106.1(3) . . ?
C56 P2 Pd1 121.2(2) . . ?
C46 P2 Pd1 111.1(2) . . ?
C11 P2 Pd1 108.0(2) . . ?
C6 N1 C2 121.9(6) . . ?
C6 N1 C7 119.7(5) . . ?
C2 N1 C7 118.3(6) . . ?
C9 C1 C2 121.6(6) . . ?
C9 C1 S1 121.4(5) . . ?
C2 C1 S1 117.0(5) . . ?
N1 C2 C3 116.4(6) . . ?
N1 C2 C1 118.5(6) . . ?
C3 C2 C1 125.0(6) . . ?
C4 C3 C2 121.4(6) . . ?
C3 C4 C5 120.3(7) . . ?
C6 C5 C4 118.8(7) . . ?
N1 C6 C5 121.2(6) . . ?
N1 C7 C8 110.6(6) . . ?
C9 C8 C7 108.5(5) . . ?
C1 C9 C8 117.2(6) . . ?
C1 C9 S2 123.9(5) . . ?
C8 C9 S2 118.8(5) . . ?
C11 C10 P1 107.2(5) . . ?
C10 C11 P2 109.4(4) . . ?
C26 C21 C22 118.0(8) . . ?
C23 C22 C21 121.1(9) . . ?
C24 C23 C22 120.2(8) . . ?
C23 C24 C25 120.8(8) . . ?
C26 C25 C24 119.1(8) . . ?
C25 C26 C21 120.8(7) . . ?
C25 C26 P1 121.3(6) . . ?
C21 C26 P1 117.3(6) . . ?
C32 C31 C36 121.5(7) . . ?
C33 C32 C31 120.3(7) . . ?
C32 C33 C34 119.2(8) . . ?
C35 C34 C33 120.9(7) . . ?
C34 C35 C36 120.2(7) . . ?
C35 C36 C31 117.8(7) . . ?
C35 C36 P1 121.7(5) . . ?
C31 C36 P1 120.5(5) . . ?
C42 C41 C46 121.3(8) . . ?
C41 C42 C43 120.1(9) . . ?
C44 C43 C42 119.5(10) . . ?
C43 C44 C45 120.7(9) . . ?
C44 C45 C46 120.5(8) . . ?
C45 C46 C41 117.8(8) . . ?
C45 C46 P2 120.2(6) . . ?
C41 C46 P2 121.9(6) . . ?
C56 C51 C52 120.7(7) . . ?
C53 C52 C51 119.9(8) . . ?
C52 C53 C54 120.2(7) . . ?
C53 C54 C55 120.3(7) . . ?
C54 C55 C56 121.1(7) . . ?
C51 C56 C55 117.8(7) . . ?
C51 C56 P2 119.2(5) . . ?
C55 C56 P2 123.0(6) . . ?
C66 C61 C62 122.7(7) . . ?
C63 C62 C61 121.1(7) . . ?
C62 C63 C64 118.2(7) . . ?
C65 C64 C63 119.5(7) . . ?
C64 C65 C66 124.4(7) . . ?
C65 C66 C61 114.1(6) . . ?
C65 C66 B1 122.6(6) . . ?
C61 C66 B1 123.0(6) . . ?
C72 C71 C76 124.7(7) . . ?
C71 C72 C73 120.2(7) . . ?
C74 C73 C72 118.4(8) . . ?
C73 C74 C75 119.6(7) . . ?
C76 C75 C74 124.3(7) . . ?
C75 C76 C71 112.8(7) . . ?
C75 C76 B1 123.1(6) . . ?
C71 C76 B1 124.1(6) . . ?
C86 C81 C82 124.2(7) . . ?
C83 C82 C81 119.0(8) . . ?
C84 C83 C82 119.1(7) . . ?
C83 C84 C85 120.4(8) . . ?
C86 C85 C84 123.0(7) . . ?
C85 C86 C81 114.3(6) . . ?
C85 C86 B1 123.5(7) . . ?
C81 C86 B1 122.0(6) . . ?
C92 C91 C96 124.1(7) . . ?
C93 C92 C91 119.6(8) . . ?
C92 C93 C94 119.2(8) . . ?
C93 C94 C95 120.0(7) . . ?
C94 C95 C96 124.0(7) . . ?
C95 C96 C91 113.1(7) . . ?
C95 C96 B1 125.5(7) . . ?
C91 C96 B1 121.4(6) . . ?
C96 B1 C76 109.6(5) . . ?
C96 B1 C66 108.6(6) . . ?
C76 B1 C66 108.6(5) . . ?
C96 B1 C86 109.8(5) . . ?
C76 B1 C86 108.3(6) . . ?
C66 B1 C86 111.9(5) . . ?
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 2.255(2) . ?
Pd1 P2 2.273(2) . ?
Pd1 S1 2.297(2) . ?
Pd1 S2 2.303(2) . ?
S1 C1 1.748(6) . ?
S2 C9 1.709(7) . ?
P1 C36 1.795(8) . ?
P1 C26 1.821(7) . ?
P1 C10 1.829(7) . ?
P2 C56 1.808(7) . ?
P2 C46 1.810(8) . ?
P2 C11 1.828(6) . ?
N1 C6 1.349(8) . ?
N1 C2 1.373(7) . ?
N1 C7 1.474(8) . ?
C1 C9 1.372(9) . ?
C1 C2 1.434(9) . ?
C2 C3 1.393(9) . ?
C3 C4 1.359(9) . ?
C4 C5 1.371(9) . ?
C5 C6 1.355(10) . ?
C7 C8 1.517(9) . ?
C8 C9 1.513(8) . ?
C10 C11 1.522(8) . ?
C21 C26 1.373(10) . ?
C21 C22 1.403(10) . ?
C22 C23 1.353(12) . ?
C23 C24 1.338(11) . ?
C24 C25 1.398(9) . ?
C25 C26 1.366(10) . ?
C31 C32 1.378(10) . ?
C31 C36 1.397(9) . ?
C32 C33 1.356(10) . ?
C33 C34 1.392(10) . ?
C34 C35 1.381(10) . ?
C35 C36 1.386(8) . ?
C41 C42 1.363(12) . ?
C41 C46 1.383(10) . ?
C42 C43 1.372(11) . ?
C43 C44 1.360(12) . ?
C44 C45 1.374(11) . ?
C45 C46 1.383(9) . ?
C51 C56 1.366(9) . ?
C51 C52 1.406(10) . ?
C52 C53 1.353(10) . ?
C53 C54 1.357(10) . ?
C54 C55 1.377(10) . ?
C55 C56 1.388(9) . ?
C61 C66 1.387(9) . ?
C61 C62 1.395(9) . ?
C62 C63 1.363(10) . ?
C63 C64 1.384(10) . ?
C64 C65 1.384(9) . ?
C65 C66 1.386(8) . ?
C66 B1 1.643(9) . ?
C71 C72 1.366(11) . ?
C71 C76 1.398(9) . ?
C72 C73 1.387(10) . ?
C73 C74 1.366(9) . ?
C74 C75 1.402(10) . ?
C75 C76 1.388(9) . ?
C76 B1 1.641(11) . ?
C81 C86 1.386(10) . ?
C81 C82 1.389(9) . ?
C82 C83 1.378(11) . ?
C83 C84 1.362(11) . ?
C84 C85 1.395(9) . ?
C85 C86 1.381(9) . ?
C86 B1 1.656(10) . ?
C91 C92 1.389(9) . ?
C91 C96 1.409(10) . ?
C92 C93 1.368(10) . ?
C93 C94 1.380(11) . ?
C94 C95 1.382(9) . ?
C95 C96 1.399(9) . ?
C96 B1 1.637(10) . ?
