# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Nicholas Farrell'
_publ_contact_author_email       NPFARRELL@VCU.EDU

_publ_section_title              
;
Reactions of Palladium and Gold complexes with
zinc-thiolate chelates using Electrospray Mass spectrometry and
X-ray diffraction: molecular identification of [Pd(bme-dach)],
[Au(bme-dach]+ and the heteronuclear [Zn(bme-dach)Cl]2Pd compound.
;
loop_
_publ_author_name
'Nicholas Farrell'
'Elky Almaraz'
'N S P Bhuvanesh'
'Marcetta Darensbourg'
'Queite de Paula'
;
J.A.Denny
;
'Qin Liu'
'John B Mangrum'

data_mdb0620
_database_code_depnum_ccdc_archive 'CCDC 743609'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9.50 H18.50 Cl2.50 N2 Pd0.50 S2 Zn'
_chemical_formula_weight         432.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   7.4293(2)
_cell_length_b                   12.4008(4)
_cell_length_c                   16.6452(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.128(2)
_cell_angle_gamma                90.00
_cell_volume                     1521.66(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4688
_cell_measurement_theta_min      4.46
_cell_measurement_theta_max      61.05

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    13.312
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.1046
_exptl_absorpt_correction_T_max  0.6180
_exptl_absorpt_process_details   'SADABS; Sheldrick (2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER GADDS D8 DISCOVER'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9433
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.46
_diffrn_reflns_theta_max         59.28
_reflns_number_total             2190
_reflns_number_gt                1902
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       
;
CELL_NOW (Sheldrick 2003), SAINT (Bruker-Nonius, 2003)
;
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.3514P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2190
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.5000 0.5000 0.5000 0.00986(15) Uani 1 2 d S . .
Zn1 Zn 0.54368(6) 0.48957(3) 0.31366(3) 0.01133(16) Uani 1 1 d . . .
S1 S 0.39156(9) 0.37216(6) 0.40141(5) 0.0126(2) Uani 1 1 d . . .
S2 S 0.43773(10) 0.63009(6) 0.39729(5) 0.0141(2) Uani 1 1 d . . .
Cl1 Cl 0.43039(11) 0.48998(6) 0.18242(5) 0.0168(2) Uani 1 1 d . . .
N1 N 0.7543(3) 0.3689(2) 0.32869(16) 0.0137(6) Uani 1 1 d . . .
N2 N 0.7983(3) 0.5798(2) 0.32713(15) 0.0141(6) Uani 1 1 d . . .
C1 C 0.5517(4) 0.2598(2) 0.40876(18) 0.0146(8) Uani 1 1 d . . .
H1A H 0.6274 0.2625 0.4620 0.018 Uiso 1 1 calc R . .
H1B H 0.4833 0.1911 0.4057 0.018 Uiso 1 1 calc R . .
C2 C 0.6753(4) 0.2620(2) 0.34160(19) 0.0151(7) Uani 1 1 d . . .
H2A H 0.7752 0.2098 0.3552 0.018 Uiso 1 1 calc R . .
H2B H 0.6047 0.2381 0.2903 0.018 Uiso 1 1 calc R . .
C3 C 0.8474(4) 0.3624(3) 0.2541(2) 0.0186(8) Uani 1 1 d . . .
H3A H 0.7545 0.3592 0.2060 0.022 Uiso 1 1 calc R . .
H3B H 0.9188 0.2949 0.2556 0.022 Uiso 1 1 calc R . .
C4 C 0.9728(4) 0.4575(3) 0.2451(2) 0.0231(8) Uani 1 1 d . . .
H4A H 1.0802 0.4505 0.2863 0.028 Uiso 1 1 calc R . .
H4B H 1.0160 0.4527 0.1912 0.028 Uiso 1 1 calc R . .
C5 C 0.8910(4) 0.5683(3) 0.2533(2) 0.0213(8) Uani 1 1 d . . .
H5A H 0.9883 0.6231 0.2548 0.026 Uiso 1 1 calc R . .
H5B H 0.8025 0.5829 0.2050 0.026 Uiso 1 1 calc R . .
C6 C 0.8798(4) 0.4055(3) 0.39914(19) 0.0162(7) Uani 1 1 d . . .
H6A H 0.9989 0.3699 0.3985 0.019 Uiso 1 1 calc R . .
H6B H 0.8313 0.3842 0.4496 0.019 Uiso 1 1 calc R . .
C7 C 0.9052(4) 0.5303(3) 0.3980(2) 0.0172(8) Uani 1 1 d . . .
H7A H 0.8675 0.5615 0.4481 0.021 Uiso 1 1 calc R . .
H7B H 1.0352 0.5472 0.3972 0.021 Uiso 1 1 calc R . .
C8 C 0.7609(5) 0.6958(2) 0.3394(2) 0.0187(8) Uani 1 1 d . . .
H8A H 0.7040 0.7265 0.2875 0.022 Uiso 1 1 calc R . .
H8B H 0.8776 0.7336 0.3543 0.022 Uiso 1 1 calc R . .
C9 C 0.6376(4) 0.7181(3) 0.4044(2) 0.0193(8) Uani 1 1 d . . .
H9A H 0.5967 0.7941 0.3999 0.023 Uiso 1 1 calc R . .
H9B H 0.7084 0.7087 0.4584 0.023 Uiso 1 1 calc R . .
C25 C 0.1015(11) 0.5050(5) 0.0220(5) 0.028(2) Uani 0.50 1 d P . .
H25 H 0.1339 0.4698 0.0759 0.034 Uiso 0.50 1 calc PR . .
Cl26 Cl 0.2676(3) 0.51557(17) -0.04421(13) 0.0426(6) Uani 0.50 1 d P . .
Cl27 Cl -0.0439(5) 0.6166(5) 0.0145(4) 0.0503(13) Uani 0.50 1 d P . -1
Cl28 Cl -0.0241(6) 0.3853(4) 0.0029(4) 0.0536(13) Uani 0.50 1 d P . -2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0053(2) 0.0097(2) 0.0147(2) 0.00066(12) 0.00197(16) 0.00067(11)
Zn1 0.0065(3) 0.0120(3) 0.0153(3) 0.00046(16) 0.00095(19) 0.00027(15)
S1 0.0066(4) 0.0133(4) 0.0179(5) 0.0000(3) 0.0014(3) -0.0013(3)
S2 0.0125(4) 0.0118(4) 0.0181(5) 0.0018(3) 0.0019(3) 0.0031(3)
Cl1 0.0165(5) 0.0167(4) 0.0162(5) 0.0001(3) -0.0019(4) 0.0004(3)
N1 0.0101(13) 0.0131(14) 0.0183(15) -0.0006(12) 0.0032(11) -0.0010(11)
N2 0.0125(13) 0.0140(15) 0.0160(15) -0.0006(12) 0.0023(11) -0.0050(11)
C1 0.0134(16) 0.0104(18) 0.020(2) -0.0015(14) 0.0002(14) -0.0007(13)
C2 0.0127(15) 0.0116(17) 0.0209(19) -0.0016(14) 0.0018(14) 0.0000(13)
C3 0.0149(16) 0.0214(19) 0.0210(19) -0.0012(15) 0.0082(15) 0.0048(14)
C4 0.0126(18) 0.035(2) 0.024(2) 0.0019(18) 0.0106(15) 0.0014(16)
C5 0.0167(18) 0.023(2) 0.026(2) 0.0003(16) 0.0080(15) -0.0043(15)
C6 0.0082(15) 0.0199(18) 0.0201(19) 0.0020(15) 0.0005(14) 0.0048(14)
C7 0.0079(16) 0.0198(18) 0.023(2) -0.0001(16) 0.0012(15) -0.0030(14)
C8 0.0233(18) 0.0122(18) 0.0208(19) 0.0010(15) 0.0030(15) -0.0076(14)
C9 0.0254(19) 0.0108(17) 0.0220(19) 0.0026(14) 0.0039(15) -0.0023(14)
C25 0.032(5) 0.024(5) 0.026(4) 0.005(3) -0.010(4) -0.001(3)
Cl26 0.0475(14) 0.0569(14) 0.0233(11) -0.0010(9) 0.0033(10) 0.0041(10)
Cl27 0.046(3) 0.0371(15) 0.063(3) -0.0062(16) -0.012(2) 0.018(2)
Cl28 0.055(3) 0.0322(17) 0.065(3) -0.0011(18) -0.028(2) -0.004(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S1 2.3510(8) . ?
Pd1 S1 2.3510(8) 3_666 ?
Pd1 S2 2.3543(8) 3_666 ?
Pd1 S2 2.3543(8) . ?
Pd1 Zn1 3.1610(4) 3_666 ?
Zn1 N1 2.157(2) . ?
Zn1 N2 2.185(2) . ?
Zn1 Cl1 2.2415(9) . ?
Zn1 S2 2.4219(9) . ?
Zn1 S1 2.4373(9) . ?
S1 C1 1.826(3) . ?
S2 C9 1.835(3) . ?
N1 C2 1.476(4) . ?
N1 C6 1.476(4) . ?
N1 C3 1.497(4) . ?
N2 C7 1.472(4) . ?
N2 C8 1.483(4) . ?
N2 C5 1.489(4) . ?
C1 C2 1.533(4) . ?
C3 C4 1.522(5) . ?
C4 C5 1.516(5) . ?
C6 C7 1.560(4) . ?
C8 C9 1.528(5) . ?
C25 Cl27 1.751(9) . ?
C25 Cl26 1.758(10) . ?
C25 Cl28 1.761(9) . ?

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
S1 Pd1 S1 180.0 . 3_666 ?
S1 Pd1 S2 93.68(3) . 3_666 ?
S1 Pd1 S2 86.32(3) 3_666 3_666 ?
S1 Pd1 S2 86.32(3) . . ?
S1 Pd1 S2 93.68(3) 3_666 . ?
S2 Pd1 S2 180.00(3) 3_666 . ?
S1 Pd1 Zn1 130.13(2) . 3_666 ?
S1 Pd1 Zn1 49.87(2) 3_666 3_666 ?
S2 Pd1 Zn1 49.49(2) 3_666 3_666 ?
S2 Pd1 Zn1 130.51(2) . 3_666 ?
N1 Zn1 N2 74.75(9) . . ?
N1 Zn1 Cl1 107.09(7) . . ?
N2 Zn1 Cl1 108.32(7) . . ?
N1 Zn1 S2 135.66(7) . . ?
N2 Zn1 S2 84.93(7) . . ?
Cl1 Zn1 S2 116.68(3) . . ?
N1 Zn1 S1 84.25(7) . . ?
N2 Zn1 S1 134.77(7) . . ?
Cl1 Zn1 S1 116.07(3) . . ?
S2 Zn1 S1 82.96(3) . . ?
C1 S1 Pd1 107.68(10) . . ?
C1 S1 Zn1 98.58(10) . . ?
Pd1 S1 Zn1 82.60(3) . . ?
C9 S2 Pd1 106.03(11) . . ?
C9 S2 Zn1 98.46(11) . . ?
Pd1 S2 Zn1 82.86(3) . . ?
C2 N1 C6 112.5(2) . . ?
C2 N1 C3 107.8(2) . . ?
C6 N1 C3 111.4(2) . . ?
C2 N1 Zn1 110.13(18) . . ?
C6 N1 Zn1 104.87(18) . . ?
C3 N1 Zn1 110.14(19) . . ?
C7 N2 C8 112.7(2) . . ?
C7 N2 C5 111.3(2) . . ?
C8 N2 C5 108.7(2) . . ?
C7 N2 Zn1 104.06(18) . . ?
C8 N2 Zn1 109.62(19) . . ?
C5 N2 Zn1 110.47(19) . . ?
C2 C1 S1 112.5(2) . . ?
N1 C2 C1 114.0(2) . . ?
N1 C3 C4 113.1(3) . . ?
C5 C4 C3 115.9(3) . . ?
N2 C5 C4 113.1(3) . . ?
N1 C6 C7 111.2(2) . . ?
N2 C7 C6 111.6(2) . . ?
N2 C8 C9 114.4(3) . . ?
C8 C9 S2 113.4(2) . . ?
Cl27 C25 Cl26 111.8(4) . . ?
Cl27 C25 Cl28 110.2(5) . . ?
Cl26 C25 Cl28 110.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Pd1 S1 C1 174(100) 3_666 . . . ?
S2 Pd1 S1 C1 -46.17(11) 3_666 . . . ?
S2 Pd1 S1 C1 133.83(11) . . . . ?
Zn1 Pd1 S1 C1 -83.31(11) 3_666 . . . ?
S1 Pd1 S1 Zn1 77(100) 3_666 . . . ?
S2 Pd1 S1 Zn1 -142.85(2) 3_666 . . . ?
S2 Pd1 S1 Zn1 37.15(2) . . . . ?
Zn1 Pd1 S1 Zn1 180.0 3_666 . . . ?
N1 Zn1 S1 C1 -5.58(12) . . . . ?
N2 Zn1 S1 C1 -67.40(14) . . . . ?
Cl1 Zn1 S1 C1 100.65(10) . . . . ?
S2 Zn1 S1 C1 -143.04(10) . . . . ?
N1 Zn1 S1 Pd1 101.29(7) . . . . ?
N2 Zn1 S1 Pd1 39.47(10) . . . . ?
Cl1 Zn1 S1 Pd1 -152.48(3) . . . . ?
S2 Zn1 S1 Pd1 -36.17(2) . . . . ?
S1 Pd1 S2 C9 -134.19(11) . . . . ?
S1 Pd1 S2 C9 45.81(11) 3_666 . . . ?
S2 Pd1 S2 C9 -19(20) 3_666 . . . ?
Zn1 Pd1 S2 C9 83.20(11) 3_666 . . . ?
S1 Pd1 S2 Zn1 -37.40(3) . . . . ?
S1 Pd1 S2 Zn1 142.60(3) 3_666 . . . ?
S2 Pd1 S2 Zn1 77(20) 3_666 . . . ?
Zn1 Pd1 S2 Zn1 180.0 3_666 . . . ?
N1 Zn1 S2 C9 67.04(15) . . . . ?
N2 Zn1 S2 C9 4.99(13) . . . . ?
Cl1 Zn1 S2 C9 -102.99(11) . . . . ?
S1 Zn1 S2 C9 141.32(11) . . . . ?
N1 Zn1 S2 Pd1 -38.19(10) . . . . ?
N2 Zn1 S2 Pd1 -100.24(7) . . . . ?
Cl1 Zn1 S2 Pd1 151.78(3) . . . . ?
S1 Zn1 S2 Pd1 36.09(2) . . . . ?
N2 Zn1 N1 C2 169.3(2) . . . . ?
Cl1 Zn1 N1 C2 -85.84(19) . . . . ?
S2 Zn1 N1 C2 103.48(19) . . . . ?
S1 Zn1 N1 C2 29.70(19) . . . . ?
N2 Zn1 N1 C6 47.94(19) . . . . ?
Cl1 Zn1 N1 C6 152.84(17) . . . . ?
S2 Zn1 N1 C6 -17.8(2) . . . . ?
S1 Zn1 N1 C6 -91.62(18) . . . . ?
N2 Zn1 N1 C3 -72.0(2) . . . . ?
Cl1 Zn1 N1 C3 32.9(2) . . . . ?
S2 Zn1 N1 C3 -137.79(17) . . . . ?
S1 Zn1 N1 C3 148.44(19) . . . . ?
N1 Zn1 N2 C7 -47.71(19) . . . . ?
Cl1 Zn1 N2 C7 -151.04(18) . . . . ?
S2 Zn1 N2 C7 92.50(19) . . . . ?
S1 Zn1 N2 C7 17.7(2) . . . . ?
N1 Zn1 N2 C8 -168.4(2) . . . . ?
Cl1 Zn1 N2 C8 88.23(19) . . . . ?
S2 Zn1 N2 C8 -28.23(18) . . . . ?
S1 Zn1 N2 C8 -103.07(19) . . . . ?
N1 Zn1 N2 C5 71.8(2) . . . . ?
Cl1 Zn1 N2 C5 -31.5(2) . . . . ?
S2 Zn1 N2 C5 -148.0(2) . . . . ?
S1 Zn1 N2 C5 137.19(17) . . . . ?
Pd1 S1 C1 C2 -102.9(2) . . . . ?
Zn1 S1 C1 C2 -18.0(2) . . . . ?
C6 N1 C2 C1 65.2(3) . . . . ?
C3 N1 C2 C1 -171.6(3) . . . . ?
Zn1 N1 C2 C1 -51.4(3) . . . . ?
S1 C1 C2 N1 46.3(3) . . . . ?
C2 N1 C3 C4 -165.9(3) . . . . ?
C6 N1 C3 C4 -42.0(3) . . . . ?
Zn1 N1 C3 C4 73.9(3) . . . . ?
N1 C3 C4 C5 -50.5(4) . . . . ?
C7 N2 C5 C4 42.6(4) . . . . ?
C8 N2 C5 C4 167.2(3) . . . . ?
Zn1 N2 C5 C4 -72.5(3) . . . . ?
C3 C4 C5 N2 50.1(4) . . . . ?
C2 N1 C6 C7 -159.3(3) . . . . ?
C3 N1 C6 C7 79.6(3) . . . . ?
Zn1 N1 C6 C7 -39.5(3) . . . . ?
C8 N2 C7 C6 157.6(3) . . . . ?
C5 N2 C7 C6 -80.0(3) . . . . ?
Zn1 N2 C7 C6 38.9(3) . . . . ?
N1 C6 C7 N2 -0.1(4) . . . . ?
C7 N2 C8 C9 -66.2(3) . . . . ?
C5 N2 C8 C9 170.0(3) . . . . ?
Zn1 N2 C8 C9 49.2(3) . . . . ?
N2 C8 C9 S2 -45.5(3) . . . . ?
Pd1 S2 C9 C8 103.1(2) . . . . ?
Zn1 S2 C9 C8 18.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        59.28
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.123

data_p_1
_database_code_depnum_ccdc_archive 'CCDC 743610'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H38 Au B N2 S2'
_chemical_formula_weight         734.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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'

_cell_length_a                   10.643(4)
_cell_length_b                   14.184(5)
_cell_length_c                   21.407(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.051(18)
_cell_angle_gamma                90.00
_cell_volume                     2878.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    643
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      40.69

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    11.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8078
_exptl_absorpt_correction_T_max  0.8078
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20083
_diffrn_reflns_av_R_equivalents  0.3155
_diffrn_reflns_av_sigmaI/netI    0.2688
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         60.82
_reflns_number_total             4222
_reflns_number_gt                1934
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.1325P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4222
_refine_ls_number_parameters     353
_refine_ls_number_restraints     346
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2721
_refine_ls_wR_factor_gt          0.2289
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1 B 0.224(3) 0.0874(17) 0.2056(13) 0.0130(17) Uani 1 1 d U . .
Au1 Au 0.22217(11) 0.55588(7) 0.06990(5) 0.0241(4) Uani 1 1 d U . .
S1 S 0.2552(7) 0.4681(4) -0.0112(3) 0.0294(14) Uani 1 1 d U . .
S2 S 0.1538(6) 0.4387(5) 0.1217(3) 0.0249(12) Uani 1 1 d U . .
N1 N 0.279(2) 0.6834(14) 0.0319(10) 0.0268(19) Uani 1 1 d U . .
N2 N 0.207(2) 0.6582(14) 0.1387(10) 0.0245(19) Uani 1 1 d U . .
C1 C 0.266(3) 0.5728(17) -0.0609(13) 0.031(3) Uani 1 1 d U . .
H1A H 0.3181 0.5565 -0.0875 0.037 Uiso 1 1 calc R . .
H1B H 0.1695 0.5931 -0.0946 0.037 Uiso 1 1 calc R . .
C2 C 0.340(3) 0.6512(18) -0.0103(13) 0.029(2) Uani 1 1 d U . .
H2A H 0.4370 0.6301 0.0210 0.035 Uiso 1 1 calc R . .
H2B H 0.3471 0.7056 -0.0375 0.035 Uiso 1 1 calc R . .
C3 C 0.143(3) 0.7339(18) -0.0025(13) 0.028(2) Uani 1 1 d U . .
H3A H 0.0697 0.6888 -0.0325 0.034 Uiso 1 1 calc R . .
H3B H 0.1510 0.7829 -0.0335 0.034 Uiso 1 1 calc R . .
C4 C 0.095(3) 0.7809(17) 0.0467(13) 0.028(3) Uani 1 1 d U . .
H4A H 0.0026 0.8118 0.0186 0.034 Uiso 1 1 calc R . .
H4B H 0.1635 0.8303 0.0741 0.034 Uiso 1 1 calc R . .
C5 C 0.080(3) 0.7108(17) 0.0969(13) 0.027(2) Uani 1 1 d U . .
H5A H 0.0521 0.7455 0.1287 0.032 Uiso 1 1 calc R . .
H5B H 0.0038 0.6659 0.0694 0.032 Uiso 1 1 calc R . .
C6 C 0.377(3) 0.7262(18) 0.1002(12) 0.026(2) Uani 1 1 d U . .
H6A H 0.3816 0.7947 0.0929 0.031 Uiso 1 1 calc R . .
H6B H 0.4720 0.7000 0.1143 0.031 Uiso 1 1 calc R . .
C7 C 0.342(3) 0.7131(18) 0.1603(13) 0.025(2) Uani 1 1 d U . .
H7A H 0.3326 0.7756 0.1783 0.031 Uiso 1 1 calc R . .
H7B H 0.4206 0.6793 0.1988 0.031 Uiso 1 1 calc R . .
C8 C 0.203(3) 0.6037(17) 0.1976(13) 0.027(2) Uani 1 1 d U . .
H8A H 0.2984 0.5790 0.2281 0.032 Uiso 1 1 calc R . .
H8B H 0.1771 0.6472 0.2261 0.032 Uiso 1 1 calc R . .
C9 C 0.103(3) 0.5249(17) 0.1748(14) 0.029(3) Uani 1 1 d U . .
H9A H 0.0065 0.5487 0.1457 0.035 Uiso 1 1 calc R . .
H9B H 0.1053 0.4925 0.2162 0.035 Uiso 1 1 calc R . .
C20 C 0.266(2) -0.0117(16) 0.2448(11) 0.015(2) Uani 1 1 d U . .
C21 C 0.171(2) -0.0809(14) 0.2434(11) 0.016(3) Uani 1 1 d U . .
H21 H 0.0733 -0.0702 0.2155 0.019 Uiso 1 1 calc R . .
C22 C 0.214(2) -0.1652(16) 0.2810(11) 0.015(3) Uani 1 1 d U . .
H22 H 0.1451 -0.2099 0.2783 0.017 Uiso 1 1 calc R . .
C23 C 0.352(2) -0.1840(16) 0.3213(11) 0.017(3) Uani 1 1 d U . .
H23 H 0.3806 -0.2418 0.3463 0.020 Uiso 1 1 calc R . .
C24 C 0.450(2) -0.1197(15) 0.3257(11) 0.015(3) Uani 1 1 d U . .
H24 H 0.5475 -0.1337 0.3528 0.018 Uiso 1 1 calc R . .
C25 C 0.410(2) -0.0329(14) 0.2909(11) 0.015(2) Uani 1 1 d U . .
H25 H 0.4802 0.0130 0.2981 0.018 Uiso 1 1 calc R . .
C26 C 0.056(2) 0.0835(15) 0.1533(11) 0.014(2) Uani 1 1 d U . .
C27 C -0.054(2) 0.1160(15) 0.1675(12) 0.016(2) Uani 1 1 d U . .
H27 H -0.0262 0.1496 0.2101 0.019 Uiso 1 1 calc R . .
C28 C -0.193(2) 0.1046(15) 0.1269(11) 0.015(2) Uani 1 1 d U . .
H28 H -0.2585 0.1318 0.1407 0.018 Uiso 1 1 calc R . .
C29 C -0.244(2) 0.0525(16) 0.0642(10) 0.014(2) Uani 1 1 d U . .
H29 H -0.3414 0.0412 0.0358 0.017 Uiso 1 1 calc R . .
C30 C -0.143(2) 0.0186(15) 0.0460(11) 0.014(2) Uani 1 1 d U . .
H30 H -0.1719 -0.0146 0.0031 0.017 Uiso 1 1 calc R . .
C31 C -0.002(2) 0.0317(14) 0.0882(11) 0.013(2) Uani 1 1 d U . .
H31 H 0.0619 0.0048 0.0737 0.016 Uiso 1 1 calc R . .
C32 C 0.298(2) 0.1068(15) 0.1520(11) 0.0127(18) Uani 1 1 d U . .
C33 C 0.260(2) 0.1830(15) 0.1063(11) 0.011(2) Uani 1 1 d U . .
H33 H 0.1927 0.2264 0.1070 0.014 Uiso 1 1 calc R . .
C34 C 0.314(2) 0.1984(14) 0.0611(11) 0.011(2) Uani 1 1 d U . .
H34 H 0.2811 0.2509 0.0302 0.014 Uiso 1 1 calc R . .
C35 C 0.416(2) 0.1391(14) 0.0582(11) 0.012(2) Uani 1 1 d U . .
H35 H 0.4572 0.1528 0.0280 0.015 Uiso 1 1 calc R . .
C36 C 0.458(2) 0.0567(16) 0.1025(10) 0.013(2) Uani 1 1 d U . .
H36 H 0.5241 0.0136 0.1006 0.016 Uiso 1 1 calc R . .
C37 C 0.397(2) 0.0405(15) 0.1493(11) 0.013(2) Uani 1 1 d U . .
H37 H 0.4223 -0.0139 0.1783 0.015 Uiso 1 1 calc R . .
C38 C 0.258(2) 0.1722(16) 0.2637(11) 0.015(2) Uani 1 1 d U . .
C39 C 0.299(2) 0.2650(15) 0.2548(12) 0.018(2) Uani 1 1 d U . .
H39 H 0.3189 0.2772 0.2166 0.021 Uiso 1 1 calc R . .
C40 C 0.309(2) 0.3360(16) 0.2987(11) 0.018(3) Uani 1 1 d U . .
H40 H 0.3363 0.3973 0.2915 0.022 Uiso 1 1 calc R . .
C41 C 0.278(2) 0.3181(16) 0.3572(12) 0.020(3) Uani 1 1 d U . .
H41 H 0.2839 0.3675 0.3883 0.024 Uiso 1 1 calc R . .
C42 C 0.242(2) 0.2302(16) 0.3667(12) 0.018(2) Uani 1 1 d U . .
H42 H 0.2222 0.2179 0.4049 0.022 Uiso 1 1 calc R . .
C43 C 0.234(2) 0.1574(16) 0.3216(11) 0.016(2) Uani 1 1 d U . .
H43 H 0.2100 0.0958 0.3303 0.019 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.013(3) 0.014(3) 0.014(4) -0.005(3) 0.008(3) -0.004(3)
Au1 0.0237(5) 0.0236(5) 0.0222(6) 0.0014(6) 0.0081(4) 0.0009(6)
S1 0.041(4) 0.028(3) 0.021(3) -0.002(2) 0.016(3) 0.007(3)
S2 0.029(3) 0.023(3) 0.026(3) 0.010(3) 0.016(2) 0.004(3)
N1 0.029(5) 0.026(3) 0.024(5) 0.002(3) 0.012(4) -0.003(4)
N2 0.025(5) 0.024(4) 0.028(5) 0.002(3) 0.014(4) 0.000(4)
C1 0.033(7) 0.033(5) 0.023(6) -0.003(4) 0.010(5) -0.004(6)
C2 0.030(6) 0.031(4) 0.024(5) -0.002(4) 0.012(4) -0.003(4)
C3 0.029(5) 0.026(4) 0.026(5) 0.000(4) 0.009(4) -0.003(4)
C4 0.028(5) 0.024(5) 0.028(6) 0.000(4) 0.008(4) -0.002(4)
C5 0.026(5) 0.024(4) 0.029(5) 0.000(4) 0.010(4) -0.002(4)
C6 0.026(5) 0.027(4) 0.025(5) 0.001(4) 0.013(4) -0.004(4)
C7 0.026(5) 0.027(4) 0.027(5) 0.001(4) 0.015(4) -0.003(4)
C8 0.029(6) 0.025(5) 0.030(5) 0.004(3) 0.017(5) -0.001(5)
C9 0.031(7) 0.025(6) 0.033(6) 0.004(5) 0.017(5) -0.001(5)
C20 0.016(4) 0.015(4) 0.014(4) -0.002(3) 0.006(3) -0.004(3)
C21 0.016(4) 0.015(4) 0.015(5) -0.003(4) 0.005(4) -0.004(4)
C22 0.016(5) 0.014(5) 0.014(5) -0.003(4) 0.008(4) -0.003(4)
C23 0.018(5) 0.015(5) 0.016(5) -0.001(4) 0.007(4) -0.001(4)
C24 0.015(5) 0.016(5) 0.016(5) 0.000(4) 0.008(4) 0.001(4)
C25 0.016(4) 0.016(5) 0.015(5) 0.000(4) 0.010(4) 0.000(4)
C26 0.012(3) 0.015(4) 0.017(4) -0.007(3) 0.007(3) -0.005(3)
C27 0.012(4) 0.017(5) 0.019(5) -0.009(4) 0.006(4) -0.004(4)
C28 0.011(4) 0.016(5) 0.019(5) -0.007(4) 0.008(4) -0.006(5)
C29 0.009(4) 0.016(5) 0.018(5) -0.005(4) 0.007(4) -0.007(5)
C30 0.010(4) 0.016(5) 0.017(5) -0.004(4) 0.007(4) -0.007(4)
C31 0.011(4) 0.014(5) 0.016(5) -0.006(4) 0.008(4) -0.007(4)
C32 0.012(4) 0.014(4) 0.013(4) -0.006(3) 0.007(3) -0.005(4)
C33 0.012(4) 0.011(5) 0.013(5) -0.007(4) 0.007(4) -0.006(4)
C34 0.012(5) 0.011(5) 0.013(5) -0.007(4) 0.007(4) -0.007(4)
C35 0.012(5) 0.014(5) 0.013(5) -0.007(4) 0.008(4) -0.007(4)
C36 0.012(5) 0.016(5) 0.014(5) -0.007(4) 0.007(4) -0.004(4)
C37 0.012(4) 0.015(5) 0.013(5) -0.006(4) 0.008(4) -0.006(4)
C38 0.015(4) 0.016(4) 0.016(4) -0.007(3) 0.008(3) -0.005(4)
C39 0.018(5) 0.016(4) 0.019(5) -0.007(4) 0.007(4) -0.006(4)
C40 0.016(5) 0.016(4) 0.021(5) -0.007(4) 0.006(4) -0.004(5)
C41 0.018(5) 0.018(5) 0.021(5) -0.008(4) 0.006(4) 0.000(5)
C42 0.019(5) 0.018(5) 0.018(5) -0.008(4) 0.008(4) -0.002(5)
C43 0.016(5) 0.018(5) 0.016(5) -0.008(4) 0.008(4) -0.004(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B1 C20 1.59(3) . ?
B1 C26 1.63(3) . ?
B1 C38 1.65(3) . ?
B1 C32 1.68(3) . ?
Au1 N2 2.12(2) . ?
Au1 N1 2.18(2) . ?
Au1 S1 2.290(6) . ?
Au1 S2 2.293(6) . ?
S1 C1 1.86(2) . ?
S2 C9 1.90(3) . ?
N1 C2 1.41(3) . ?
N1 C3 1.47(3) . ?
N1 C6 1.49(3) . ?
N2 C5 1.44(3) . ?
N2 C8 1.50(3) . ?
N2 C7 1.51(3) . ?
C1 C2 1.50(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.52(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.52(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.50(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.46(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C20 C21 1.39(3) . ?
C20 C25 1.43(3) . ?
C21 C22 1.40(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.35(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.35(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.40(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.41(3) . ?
C26 C31 1.44(3) . ?
C27 C28 1.35(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.41(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.38(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.36(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.39(3) . ?
C32 C37 1.43(3) . ?
C33 C34 1.35(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.40(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.44(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.44(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.40(3) . ?
C38 C39 1.42(3) . ?
C39 C40 1.35(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.45(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.35(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.39(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?

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
C20 B1 C26 106.7(17) . . ?
C20 B1 C38 109.4(18) . . ?
C26 B1 C38 109.9(17) . . ?
C20 B1 C32 113.6(18) . . ?
C26 B1 C32 104.4(17) . . ?
C38 B1 C32 112.6(17) . . ?
N2 Au1 N1 79.2(8) . . ?
N2 Au1 S1 169.4(6) . . ?
N1 Au1 S1 90.3(6) . . ?
N2 Au1 S2 91.1(5) . . ?
N1 Au1 S2 170.2(6) . . ?
S1 Au1 S2 99.5(2) . . ?
C1 S1 Au1 93.9(8) . . ?
C9 S2 Au1 93.5(8) . . ?
C2 N1 C3 118(2) . . ?
C2 N1 C6 116.3(19) . . ?
C3 N1 C6 112.5(19) . . ?
C2 N1 Au1 104.9(15) . . ?
C3 N1 Au1 102.5(14) . . ?
C6 N1 Au1 99.3(13) . . ?
C5 N2 C8 114.2(19) . . ?
C5 N2 C7 114.5(19) . . ?
C8 N2 C7 113.5(18) . . ?
C5 N2 Au1 105.4(15) . . ?
C8 N2 Au1 105.8(15) . . ?
C7 N2 Au1 101.8(14) . . ?
C2 C1 S1 109.2(17) . . ?
C2 C1 H1A 109.8 . . ?
S1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
S1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 117(2) . . ?
N1 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
N1 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
N1 C3 C4 116(2) . . ?
N1 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 C5 112(2) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 C4 114(2) . . ?
N2 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
N2 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N1 C6 C7 117(2) . . ?
N1 C6 H6A 108.0 . . ?
C7 C6 H6A 108.0 . . ?
N1 C6 H6B 108.0 . . ?
C7 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
C6 C7 N2 112(2) . . ?
C6 C7 H7A 109.3 . . ?
N2 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
N2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 N2 114(2) . . ?
C9 C8 H8A 108.7 . . ?
N2 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N2 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 S2 109.4(17) . . ?
C8 C9 H9A 109.8 . . ?
S2 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
S2 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C21 C20 C25 114(2) . . ?
C21 C20 B1 125.8(19) . . ?
C25 C20 B1 120.2(19) . . ?
C20 C21 C22 123(2) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C23 C22 C21 121(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 121(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 122(2) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C27 C26 C31 110.1(18) . . ?
C27 C26 B1 127.0(19) . . ?
C31 C26 B1 122.4(18) . . ?
C28 C27 C26 127(2) . . ?
C28 C27 H27 116.6 . . ?
C26 C27 H27 116.6 . . ?
C27 C28 C29 120(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 116.4(18) . . ?
C30 C29 H29 121.8 . . ?
C28 C29 H29 121.8 . . ?
C31 C30 C29 122(2) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C26 125(2) . . ?
C30 C31 H31 117.6 . . ?
C26 C31 H31 117.6 . . ?
C33 C32 C37 118.0(19) . . ?
C33 C32 B1 121.9(18) . . ?
C37 C32 B1 120.0(18) . . ?
C34 C33 C32 123(2) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C33 C34 C35 122(2) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 118.0(19) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C37 C36 C35 119.2(19) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C32 C37 C36 120(2) . . ?
C32 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C43 C38 C39 117(2) . . ?
C43 C38 B1 119.6(19) . . ?
C39 C38 B1 123.4(19) . . ?
C40 C39 C38 122(2) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C41 119(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 119(2) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 121(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C38 122(2) . . ?
C42 C43 H43 119.1 . . ?
C38 C43 H43 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Au1 S1 C1 -19(3) . . . . ?
N1 Au1 S1 C1 -11.9(10) . . . . ?
S2 Au1 S1 C1 167.1(8) . . . . ?
N2 Au1 S2 C9 9.9(10) . . . . ?
N1 Au1 S2 C9 3(3) . . . . ?
S1 Au1 S2 C9 -171.3(8) . . . . ?
N2 Au1 N1 C2 165.0(16) . . . . ?
S1 Au1 N1 C2 -13.6(14) . . . . ?
S2 Au1 N1 C2 172(2) . . . . ?
N2 Au1 N1 C3 -71.1(14) . . . . ?
S1 Au1 N1 C3 110.3(14) . . . . ?
S2 Au1 N1 C3 -64(4) . . . . ?
N2 Au1 N1 C6 44.5(14) . . . . ?
S1 Au1 N1 C6 -134.1(13) . . . . ?
S2 Au1 N1 C6 52(4) . . . . ?
N1 Au1 N2 C5 73.3(15) . . . . ?
S1 Au1 N2 C5 81(3) . . . . ?
S2 Au1 N2 C5 -105.4(14) . . . . ?
N1 Au1 N2 C8 -165.3(15) . . . . ?
S1 Au1 N2 C8 -158(2) . . . . ?
S2 Au1 N2 C8 15.9(14) . . . . ?
N1 Au1 N2 C7 -46.5(14) . . . . ?
S1 Au1 N2 C7 -39(4) . . . . ?
S2 Au1 N2 C7 134.7(13) . . . . ?
Au1 S1 C1 C2 36.2(17) . . . . ?
C3 N1 C2 C1 -68(3) . . . . ?
C6 N1 C2 C1 153(2) . . . . ?
Au1 N1 C2 C1 45(2) . . . . ?
S1 C1 C2 N1 -60(3) . . . . ?
C2 N1 C3 C4 -170(2) . . . . ?
C6 N1 C3 C4 -31(3) . . . . ?
Au1 N1 C3 C4 75(2) . . . . ?
N1 C3 C4 C5 -58(3) . . . . ?
C8 N2 C5 C4 169(2) . . . . ?
C7 N2 C5 C4 35(3) . . . . ?
Au1 N2 C5 C4 -76(2) . . . . ?
C3 C4 C5 N2 56(3) . . . . ?
C2 N1 C6 C7 -147(2) . . . . ?
C3 N1 C6 C7 72(3) . . . . ?
Au1 N1 C6 C7 -36(2) . . . . ?
N1 C6 C7 N2 -1(3) . . . . ?
C5 N2 C7 C6 -75(3) . . . . ?
C8 N2 C7 C6 152(2) . . . . ?
Au1 N2 C7 C6 39(2) . . . . ?
C5 N2 C8 C9 68(3) . . . . ?
C7 N2 C8 C9 -158(2) . . . . ?
Au1 N2 C8 C9 -47(2) . . . . ?
N2 C8 C9 S2 60(2) . . . . ?
Au1 S2 C9 C8 -36.9(18) . . . . ?
C26 B1 C20 C21 -10(3) . . . . ?
C38 B1 C20 C21 109(2) . . . . ?
C32 B1 C20 C21 -125(2) . . . . ?
C26 B1 C20 C25 175.3(19) . . . . ?
C38 B1 C20 C25 -66(3) . . . . ?
C32 B1 C20 C25 61(3) . . . . ?
C25 C20 C21 C22 -3(3) . . . . ?
B1 C20 C21 C22 -178(2) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C23 C24 C25 C20 -5(3) . . . . ?
C21 C20 C25 C24 6(3) . . . . ?
B1 C20 C25 C24 -179(2) . . . . ?
C20 B1 C26 C27 95(3) . . . . ?
C38 B1 C26 C27 -24(3) . . . . ?
C32 B1 C26 C27 -145(2) . . . . ?
C20 B1 C26 C31 -76(3) . . . . ?
C38 B1 C26 C31 165.7(19) . . . . ?
C32 B1 C26 C31 45(3) . . . . ?
C31 C26 C27 C28 -2(3) . . . . ?
B1 C26 C27 C28 -173(2) . . . . ?
C26 C27 C28 C29 3(4) . . . . ?
C27 C28 C29 C30 -3(3) . . . . ?
C28 C29 C30 C31 3(3) . . . . ?
C29 C30 C31 C26 -2(3) . . . . ?
C27 C26 C31 C30 2(3) . . . . ?
B1 C26 C31 C30 173(2) . . . . ?
C20 B1 C32 C33 171.1(19) . . . . ?
C26 B1 C32 C33 55(2) . . . . ?
C38 B1 C32 C33 -64(3) . . . . ?
C20 B1 C32 C37 -5(3) . . . . ?
C26 B1 C32 C37 -121(2) . . . . ?
C38 B1 C32 C37 120(2) . . . . ?
C37 C32 C33 C34 -2(3) . . . . ?
B1 C32 C33 C34 -177.5(19) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C36 4(3) . . . . ?
C34 C35 C36 C37 -2(3) . . . . ?
C33 C32 C37 C36 3(3) . . . . ?
B1 C32 C37 C36 178.8(17) . . . . ?
C35 C36 C37 C32 -1(3) . . . . ?
C20 B1 C38 C43 -38(3) . . . . ?
C26 B1 C38 C43 79(2) . . . . ?
C32 B1 C38 C43 -165.2(19) . . . . ?
C20 B1 C38 C39 149(2) . . . . ?
C26 B1 C38 C39 -94(2) . . . . ?
C32 B1 C38 C39 22(3) . . . . ?
C43 C38 C39 C40 -2(3) . . . . ?
B1 C38 C39 C40 172(2) . . . . ?
C38 C39 C40 C41 0(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C43 0(3) . . . . ?
C41 C42 C43 C38 -2(3) . . . . ?
C39 C38 C43 C42 2(3) . . . . ?
B1 C38 C43 C42 -171(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        60.82
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         3.253
_refine_diff_density_min         -2.930
_refine_diff_density_rms         0.354

data_pnma
_database_code_depnum_ccdc_archive 'CCDC 743611'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H18 N2 Pd S2'
_chemical_formula_weight         324.77

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.961(5)
_cell_length_b                   15.105(7)
_cell_length_c                   7.514(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1130.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1825
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      28.23

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7572
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1347
_reflns_number_gt                915
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker smart'
_computing_cell_refinement       
;
APEX-II(BRUKER-NONIUS, 2003)
;
_computing_data_reduction        APEX-II
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+4.1624P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1347
_refine_ls_number_parameters     71
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1809
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.62420(9) 0.2500 0.30115(9) 0.0246(3) Uani 1 2 d S . .
S1 S 0.6220(2) 0.36719(12) 0.4929(2) 0.0268(4) Uani 1 1 d . . .
C1 C 0.6104(13) 0.4511(6) 0.3218(12) 0.055(3) Uani 1 1 d . . .
H1A H 0.5144 0.4645 0.3015 0.066 Uiso 1 1 calc R A -1
H1B H 0.6534 0.5058 0.3667 0.066 Uiso 1 1 calc R A -1
C2 C 0.6708(13) 0.4285(8) 0.1529(16) 0.0357(18) Uani 0.702(13) 1 d PU B -1
H2A H 0.7698 0.4308 0.1649 0.043 Uiso 0.702(13) 1 calc PR B -1
H2B H 0.6440 0.4730 0.0630 0.043 Uiso 0.702(13) 1 calc PR B -1
C2A C 0.567(3) 0.4272(19) 0.149(4) 0.0357(18) Uani 0.298(13) 1 d P B -2
H2A1 H 0.5932 0.4743 0.0644 0.043 Uiso 0.298(13) 1 calc PR B -2
H2A2 H 0.4683 0.4222 0.1482 0.043 Uiso 0.298(13) 1 calc PR B -2
C3 C 0.5017(9) 0.3286(6) -0.0047(12) 0.0435(17) Uani 1 1 d U B .
H3A H 0.4291 0.3383 0.0832 0.052 Uiso 1 1 calc R . .
H3B H 0.4957 0.3770 -0.0933 0.052 Uiso 1 1 calc R . .
C4 C 0.4761(14) 0.2500 -0.091(2) 0.061(4) Uani 1 2 d S . .
H4A H 0.5289 0.2500 -0.2028 0.074 Uiso 1 2 calc SR . .
H4B H 0.3801 0.2500 -0.1254 0.074 Uiso 1 2 calc SR . .
C5 C 0.7438(9) 0.3054(6) -0.0306(11) 0.0429(17) Uani 1 1 d U . .
H5A H 0.8308 0.3278 0.0145 0.052 Uiso 1 1 calc R . .
H5B H 0.7308 0.3278 -0.1532 0.052 Uiso 1 1 calc R . .
N1 N 0.6304(7) 0.3373(5) 0.0882(9) 0.0378(13) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0400(5) 0.0183(4) 0.0157(4) 0.000 -0.0021(4) 0.000
S1 0.0364(10) 0.0232(9) 0.0209(9) -0.0052(6) -0.0011(8) 0.0011(9)
C1 0.107(10) 0.021(4) 0.038(5) -0.002(4) 0.002(5) 0.004(5)
C2 0.039(4) 0.039(4) 0.029(4) 0.019(3) -0.006(3) -0.003(4)
C2A 0.039(4) 0.039(4) 0.029(4) 0.019(3) -0.006(3) -0.003(4)
C3 0.041(3) 0.056(4) 0.034(4) 0.020(3) -0.005(3) 0.001(3)
C4 0.031(7) 0.100(13) 0.053(9) 0.000 0.003(6) 0.000
C5 0.036(3) 0.061(4) 0.032(3) 0.024(3) 0.001(3) -0.007(3)
N1 0.045(3) 0.042(3) 0.027(3) 0.011(2) -0.005(2) -0.001(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.074(7) 7_565 ?
Pd1 N1 2.074(7) . ?
Pd1 S1 2.2825(19) . ?
Pd1 S1 2.2825(19) 7_565 ?
S1 C1 1.808(9) . ?
C1 C2A 1.41(3) . ?
C1 C2 1.445(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.515(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2A N1 1.57(3) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3 C4 1.378(11) . ?
C3 N1 1.465(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C3 1.378(11) 7_565 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.518(11) . ?
C5 C5 1.674(18) 7_565 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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
N1 Pd1 N1 79.0(4) 7_565 . ?
N1 Pd1 S1 168.6(2) 7_565 . ?
N1 Pd1 S1 89.7(2) . . ?
N1 Pd1 S1 89.7(2) 7_565 7_565 ?
N1 Pd1 S1 168.6(2) . 7_565 ?
S1 Pd1 S1 101.70(10) . 7_565 ?
C1 S1 Pd1 95.5(3) . . ?
C2A C1 C2 42.3(13) . . ?
C2A C1 S1 119.6(13) . . ?
C2 C1 S1 115.6(8) . . ?
C2A C1 H1A 67.5 . . ?
C2 C1 H1A 108.4 . . ?
S1 C1 H1A 108.4 . . ?
C2A C1 H1B 131.0 . . ?
C2 C1 H1B 108.4 . . ?
S1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 N1 112.7(9) . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
N1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C1 C2A N1 111.7(18) . . ?
C1 C2A H2A1 109.3 . . ?
N1 C2A H2A1 109.3 . . ?
C1 C2A H2A2 109.3 . . ?
N1 C2A H2A2 109.3 . . ?
H2A1 C2A H2A2 107.9 . . ?
C4 C3 N1 117.6(9) . . ?
C4 C3 H3A 107.9 . . ?
N1 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
N1 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 C3 119.1(13) . 7_565 ?
C3 C4 H4A 107.5 . . ?
C3 C4 H4A 107.5 7_565 . ?
C3 C4 H4B 107.5 . . ?
C3 C4 H4B 107.5 7_565 . ?
H4A C4 H4B 107.0 . . ?
N1 C5 C5 108.5(4) . 7_565 ?
N1 C5 H5A 110.0 . . ?
C5 C5 H5A 110.0 7_565 . ?
N1 C5 H5B 110.0 . . ?
C5 C5 H5B 110.0 7_565 . ?
H5A C5 H5B 108.4 . . ?
C3 N1 C2 117.8(8) . . ?
C3 N1 C5 110.0(7) . . ?
C2 N1 C5 106.2(7) . . ?
C3 N1 C2A 82.4(12) . . ?
C2 N1 C2A 39.1(12) . . ?
C5 N1 C2A 138.3(13) . . ?
C3 N1 Pd1 106.5(5) . . ?
C2 N1 Pd1 109.8(6) . . ?
C5 N1 Pd1 105.9(5) . . ?
C2A N1 Pd1 108.3(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pd1 S1 C1 9.5(12) 7_565 . . . ?
N1 Pd1 S1 C1 5.3(5) . . . . ?
S1 Pd1 S1 C1 -175.7(4) 7_565 . . . ?
Pd1 S1 C1 C2A 18.5(18) . . . . ?
Pd1 S1 C1 C2 -29.4(10) . . . . ?
C2A C1 C2 N1 -58.8(18) . . . . ?
S1 C1 C2 N1 47.9(13) . . . . ?
C2 C1 C2A N1 55.3(17) . . . . ?
S1 C1 C2A N1 -41(3) . . . . ?
N1 C3 C4 C3 46.3(18) . . . 7_565 ?
C4 C3 N1 C2 168.5(10) . . . . ?
C4 C3 N1 C5 46.6(12) . . . . ?
C4 C3 N1 C2A -174.6(14) . . . . ?
C4 C3 N1 Pd1 -67.7(11) . . . . ?
C1 C2 N1 C3 82.6(11) . . . . ?
C1 C2 N1 C5 -153.6(9) . . . . ?
C1 C2 N1 C2A 55.4(17) . . . . ?
C1 C2 N1 Pd1 -39.5(11) . . . . ?
C5 C5 N1 C3 -77.2(6) 7_565 . . . ?
C5 C5 N1 C2 154.3(5) 7_565 . . . ?
C5 C5 N1 C2A -178.5(17) 7_565 . . . ?
C5 C5 N1 Pd1 37.6(4) 7_565 . . . ?
C1 C2A N1 C3 147(2) . . . . ?
C1 C2A N1 C2 -56.8(18) . . . . ?
C1 C2A N1 C5 -101(2) . . . . ?
C1 C2A N1 Pd1 42(2) . . . . ?
N1 Pd1 N1 C3 68.6(6) 7_565 . . . ?
S1 Pd1 N1 C3 -112.3(6) . . . . ?
S1 Pd1 N1 C3 72.8(13) 7_565 . . . ?
N1 Pd1 N1 C2 -162.8(6) 7_565 . . . ?
S1 Pd1 N1 C2 16.4(7) . . . . ?
S1 Pd1 N1 C2 -158.5(9) 7_565 . . . ?
N1 Pd1 N1 C5 -48.6(6) 7_565 . . . ?
S1 Pd1 N1 C5 130.6(5) . . . . ?
S1 Pd1 N1 C5 -44.3(14) 7_565 . . . ?
N1 Pd1 N1 C2A 155.8(12) 7_565 . . . ?
S1 Pd1 N1 C2A -25.0(13) . . . . ?
S1 Pd1 N1 C2A 160.1(15) 7_565 . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.220