# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_f64_01_om_sp

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 N2 O Pd S'
_chemical_formula_weight         464.84

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'
Pd Pd -0.9988 1.0072 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.018(5)
_cell_length_b                   10.724(5)
_cell_length_c                   11.165(5)
_cell_angle_alpha                110.244(5)
_cell_angle_beta                 105.196(5)
_cell_angle_gamma                101.431(5)
_cell_volume                     926.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.128
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28993
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.084
_diffrn_reflns_theta_max         28.471
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4635
_reflns_number_gt                4398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+0.6459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4635
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0468
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.89250(2) 0.34306(2) 0.46917(2) 0.01326(4) Uani 1 1 d . . . . .
N1 N 0.92236(15) 0.28478(13) 0.27846(13) 0.0165(2) Uani 1 1 d . . . . .
C1 C 0.70142(18) 0.40022(16) 0.38476(16) 0.0160(3) Uani 1 1 d . . . . .
H1 H 0.7348 0.5050 0.4274 0.019 Uiso 1 1 calc R U . . .
S1 S 0.64411(5) 0.34288(5) 0.20286(4) 0.02183(9) Uani 1 1 d . . . . .
C2 C 0.80173(18) 0.27889(16) 0.17300(17) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.7992(2) 0.22398(19) 0.03897(17) 0.0242(3) Uani 1 1 d . . . . .
H3 H 0.7123 0.2191 -0.0342 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9241(2) 0.17710(19) 0.01442(18) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.9229 0.1370 -0.0764 0.032 Uiso 1 1 calc R U . . .
C5 C 1.0525(2) 0.18872(18) 0.12342(18) 0.0241(3) Uani 1 1 d . . . . .
H5 H 1.1418 0.1599 0.1090 0.029 Uiso 1 1 calc R U . . .
C6 C 1.04687(19) 0.24280(16) 0.25226(17) 0.0188(3) Uani 1 1 d . . . . .
H6 H 1.1347 0.2512 0.3268 0.023 Uiso 1 1 calc R U . . .
C7 C 0.57158(18) 0.34708(15) 0.43152(17) 0.0172(3) Uani 1 1 d . . . . .
O1 O 0.42983(13) 0.28064(13) 0.35940(13) 0.0230(2) Uani 1 1 d . . . . .
C11 C 1.05425(17) 0.26787(16) 0.55484(15) 0.0150(3) Uani 1 1 d . . . . .
N2 N 1.13506(15) 0.20956(13) 0.59552(13) 0.0151(2) Uani 1 1 d . . . . .
C12 C 1.23065(17) 0.13669(15) 0.64412(15) 0.0144(3) Uani 1 1 d . . . . .
C13 C 1.27389(17) 0.03820(15) 0.55109(16) 0.0153(3) Uani 1 1 d . . . . .
C14 C 1.37094(19) -0.02948(16) 0.60381(17) 0.0181(3) Uani 1 1 d . . . . .
H14 H 1.4050 -0.0954 0.5444 0.022 Uiso 1 1 calc R U . . .
C15 C 1.41975(19) -0.00354(17) 0.74111(17) 0.0208(3) Uani 1 1 d . . . . .
H15 H 1.4856 -0.0521 0.7744 0.025 Uiso 1 1 calc R U . . .
C16 C 1.37239(19) 0.09346(17) 0.83012(17) 0.0201(3) Uani 1 1 d . . . . .
H16 H 1.4041 0.1091 0.9236 0.024 Uiso 1 1 calc R U . . .
C17 C 1.27912(18) 0.16782(16) 0.78372(16) 0.0167(3) Uani 1 1 d . . . . .
C18 C 1.21752(19) 0.00721(17) 0.40185(16) 0.0190(3) Uani 1 1 d . . . . .
H18A H 1.2784 0.0848 0.3888 0.028 Uiso 1 1 calc R U . . .
H18B H 1.1016 -0.0040 0.3687 0.028 Uiso 1 1 calc R U . . .
H18C H 1.2357 -0.0795 0.3506 0.028 Uiso 1 1 calc R U . . .
C19 C 1.2349(2) 0.27955(18) 0.87912(17) 0.0228(3) Uani 1 1 d . . . . .
H19A H 1.2809 0.3698 0.8781 0.034 Uiso 1 1 calc R U . . .
H19B H 1.2783 0.2863 0.9721 0.034 Uiso 1 1 calc R U . . .
H19C H 1.1166 0.2554 0.8494 0.034 Uiso 1 1 calc R U . . .
C31 C 0.80851(18) 0.39007(15) 0.62344(16) 0.0152(3) Uani 1 1 d . . . . .
C32 C 0.64360(18) 0.37884(15) 0.57926(16) 0.0159(3) Uani 1 1 d . . . . .
C33 C 0.55569(19) 0.39006(16) 0.66595(18) 0.0196(3) Uani 1 1 d . . . . .
H33 H 0.4432 0.3784 0.6324 0.024 Uiso 1 1 calc R U . . .
C34 C 0.6337(2) 0.41833(17) 0.80105(18) 0.0221(3) Uani 1 1 d . . . . .
H34 H 0.5754 0.4268 0.8615 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7989(2) 0.43435(17) 0.84827(17) 0.0212(3) Uani 1 1 d . . . . .
H35 H 0.8532 0.4564 0.9419 0.025 Uiso 1 1 calc R U . . .
C36 C 0.88506(18) 0.41845(16) 0.76033(16) 0.0180(3) Uani 1 1 d . . . . .
H36 H 0.9966 0.4270 0.7936 0.022 Uiso 1 1 calc R U . . .


_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 C11 1.9904(16) . ?
Pd1 C31 2.0072(17) . ?
Pd1 C1 2.0494(16) . ?
Pd1 N1 2.1080(16) . ?
N1 C2 1.350(2) . ?
N1 C6 1.353(2) . ?
C1 C7 1.493(2) . ?
C1 S1 1.7971(18) . ?
S1 C2 1.7548(18) . ?
C2 C3 1.398(2) . ?
C3 C4 1.374(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.372(2) . ?
C7 O1 1.222(2) . ?
C7 C32 1.490(2) . ?
C11 N2 1.154(2) . ?
N2 C12 1.4013(19) . ?
C12 C17 1.399(2) . ?
C12 C13 1.401(2) . ?
C13 C14 1.384(2) . ?
C13 C18 1.500(2) . ?
C14 C15 1.387(2) . ?
C15 C16 1.391(2) . ?
C16 C17 1.391(2) . ?
C17 C19 1.503(2) . ?
C31 C36 1.395(2) . ?
C31 C32 1.405(2) . ?
C32 C33 1.393(2) . ?
C33 C34 1.380(3) . ?
C34 C35 1.397(2) . ?
C35 C36 1.391(2) . ?

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
C11 Pd1 C31 94.10(7) . . ?
C11 Pd1 C1 171.59(6) . . ?
C31 Pd1 C1 80.98(7) . . ?
C11 Pd1 N1 97.63(6) . . ?
C31 Pd1 N1 166.13(6) . . ?
C1 Pd1 N1 86.47(6) . . ?
C2 N1 C6 118.02(14) . . ?
C2 N1 Pd1 117.11(11) . . ?
C6 N1 Pd1 124.66(11) . . ?
C7 C1 S1 115.32(11) . . ?
C7 C1 Pd1 104.65(10) . . ?
S1 C1 Pd1 113.45(8) . . ?
C2 S1 C1 101.44(7) . . ?
N1 C2 C3 121.65(15) . . ?
N1 C2 S1 119.97(13) . . ?
C3 C2 S1 118.38(12) . . ?
C4 C3 C2 119.09(16) . . ?
C3 C4 C5 119.55(16) . . ?
C6 C5 C4 118.32(16) . . ?
N1 C6 C5 123.24(15) . . ?
O1 C7 C32 124.52(14) . . ?
O1 C7 C1 125.93(15) . . ?
C32 C7 C1 109.42(13) . . ?
N2 C11 Pd1 172.27(13) . . ?
C11 N2 C12 178.96(14) . . ?
C17 C12 C13 123.66(14) . . ?
C17 C12 N2 117.88(13) . . ?
C13 C12 N2 118.45(14) . . ?
C14 C13 C12 116.59(14) . . ?
C14 C13 C18 121.65(14) . . ?
C12 C13 C18 121.76(14) . . ?
C13 C14 C15 121.71(15) . . ?
C14 C15 C16 120.09(15) . . ?
C15 C16 C17 120.70(15) . . ?
C16 C17 C12 117.20(14) . . ?
C16 C17 C19 121.86(15) . . ?
C12 C17 C19 120.92(14) . . ?
C36 C31 C32 117.68(14) . . ?
C36 C31 Pd1 129.55(12) . . ?
C32 C31 Pd1 112.48(11) . . ?
C33 C32 C31 122.09(15) . . ?
C33 C32 C7 123.85(14) . . ?
C31 C32 C7 113.99(13) . . ?
C34 C33 C32 119.30(15) . . ?
C33 C34 C35 119.54(15) . . ?
C36 C35 C34 120.99(16) . . ?
C35 C36 C31 120.32(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18A O1 0.98 2.44 3.421(2) 179.2 1_655
C6 H6 O1 0.95 2.53 3.235(3) 131.3 1_655

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1001640'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_f70b7_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 Br Cl3 N O Pd S'
_chemical_formula_weight         533.96

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2(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                   5.7973(6)
_cell_length_b                   16.3154(17)
_cell_length_c                   18.2287(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.927(4)
_cell_angle_gamma                90.00
_cell_volume                     1720.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9773
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.53

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7289
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance microfocus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            72896
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3803
_reflns_number_gt                3667
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'APEX2 2013.2 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0193P)²+26.7522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3803
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.002
_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 0.18178(7) 1.00748(3) 0.08420(2) 0.01075(12) Uani 1 1 d . . .
Br1 Br -0.15189(11) 0.92571(4) 0.04114(3) 0.01948(15) Uani 1 1 d . . .
N1 N 0.4558(8) 1.0758(3) 0.1245(3) 0.0117(9) Uani 1 1 d . . .
C1 C 0.4978(10) 1.0802(3) 0.1984(3) 0.0156(11) Uani 1 1 d . . .
C2 C 0.6858(11) 1.1243(4) 0.2298(3) 0.0196(13) Uani 1 1 d . . .
H2 H 0.7127 1.1270 0.2817 0.023 Uiso 1 1 calc R . .
C3 C 0.8328(11) 1.1640(4) 0.1848(4) 0.0215(13) Uani 1 1 d . . .
H3 H 0.9602 1.1949 0.2053 0.026 Uiso 1 1 calc R . .
C4 C 0.7910(10) 1.1578(4) 0.1089(4) 0.0177(12) Uani 1 1 d . . .
H4 H 0.8895 1.1846 0.0769 0.021 Uiso 1 1 calc R . .
C5 C 0.6050(10) 1.1125(4) 0.0808(3) 0.0160(11) Uani 1 1 d . . .
H5 H 0.5805 1.1068 0.0290 0.019 Uiso 1 1 calc R . .
C6 C 0.1924(10) 0.9559(4) 0.1864(3) 0.0130(11) Uani 1 1 d . . .
H6 H 0.0350 0.9371 0.1983 0.016 Uiso 1 1 calc R . .
S1 S 0.3034(3) 1.03150(9) 0.25250(8) 0.0162(3) Uani 1 1 d . . .
C7 C 0.3504(10) 0.8846(4) 0.1800(3) 0.0143(11) Uani 1 1 d . . .
O1 O 0.5567(7) 0.8867(3) 0.1997(2) 0.0187(9) Uani 1 1 d . . .
C11 C 0.2492(10) 0.8086(4) 0.1443(3) 0.0156(12) Uani 1 1 d . . .
C12 C 0.0326(10) 0.7789(4) 0.1591(3) 0.0173(12) Uani 1 1 d . . .
H12 H -0.0592 0.8078 0.1917 0.021 Uiso 1 1 calc R . .
C13 C -0.0495(11) 0.7067(4) 0.1262(4) 0.0227(14) Uani 1 1 d . . .
H13 H -0.1942 0.6849 0.1382 0.027 Uiso 1 1 calc R . .
C14 C 0.0791(12) 0.6665(4) 0.0761(4) 0.0247(14) Uani 1 1 d . . .
H14 H 0.0202 0.6181 0.0527 0.030 Uiso 1 1 calc R . .
C15 C 0.2941(12) 0.6965(4) 0.0598(4) 0.0238(14) Uani 1 1 d . . .
H15 H 0.3817 0.6692 0.0250 0.029 Uiso 1 1 calc R . .
C16 C 0.3795(10) 0.7668(4) 0.0949(3) 0.0167(12) Uani 1 1 d . . .
H16 H 0.5284 0.7867 0.0851 0.020 Uiso 1 1 calc R . .
C99 C 0.7505(11) 0.8951(4) 0.3646(4) 0.0203(13) Uani 1 1 d . . .
H99 H 0.6901 0.9156 0.3152 0.024 Uiso 1 1 calc R . .
Cl1 Cl 1.0541(3) 0.89261(14) 0.36736(10) 0.0366(5) Uani 1 1 d . . .
Cl2 Cl 0.6570(3) 0.96208(11) 0.43294(10) 0.0332(4) Uani 1 1 d . . .
Cl3 Cl 0.6402(4) 0.79676(11) 0.37789(12) 0.0383(5) Uani 1 1 d . . .


_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 2.036(5) . ?
Pd1 C6 2.042(6) . ?
Pd1 Br1 2.4351(8) . ?
Pd1 Br1 2.5266(8) 3_575 ?
Br1 Pd1 2.5266(8) 3_575 ?
N1 C1 1.354(8) . ?
N1 C5 1.354(8) . ?
C1 C2 1.396(9) . ?
C1 S1 1.740(6) . ?
C2 C3 1.384(9) . ?
C3 C4 1.391(9) . ?
C4 C5 1.377(8) . ?
C6 C7 1.490(8) . ?
C6 S1 1.811(6) . ?
C7 O1 1.225(7) . ?
C7 C11 1.501(8) . ?
C11 C12 1.390(8) . ?
C11 C16 1.392(8) . ?
C12 C13 1.391(9) . ?
C13 C14 1.383(10) . ?
C14 C15 1.390(10) . ?
C15 C16 1.388(9) . ?
C99 Cl3 1.750(7) . ?
C99 Cl1 1.758(7) . ?
C99 Cl2 1.770(7) . ?

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 C6 85.5(2) . . ?
N1 Pd1 Br1 177.61(14) . . ?
C6 Pd1 Br1 92.41(16) . . ?
N1 Pd1 Br1 95.36(13) . 3_575 ?
C6 Pd1 Br1 177.46(16) . 3_575 ?
Br1 Pd1 Br1 86.63(3) . 3_575 ?
Pd1 Br1 Pd1 93.38(3) . 3_575 ?
C1 N1 C5 118.8(5) . . ?
C1 N1 Pd1 118.1(4) . . ?
C5 N1 Pd1 123.0(4) . . ?
N1 C1 C2 121.2(6) . . ?
N1 C1 S1 117.4(4) . . ?
C2 C1 S1 121.4(5) . . ?
C3 C2 C1 119.6(6) . . ?
C2 C3 C4 118.9(6) . . ?
C5 C4 C3 119.2(6) . . ?
N1 C5 C4 122.3(6) . . ?
C7 C6 S1 113.1(4) . . ?
C7 C6 Pd1 103.3(4) . . ?
S1 C6 Pd1 108.3(3) . . ?
C1 S1 C6 98.5(3) . . ?
O1 C7 C6 123.2(6) . . ?
O1 C7 C11 119.7(5) . . ?
C6 C7 C11 117.1(5) . . ?
C12 C11 C16 119.5(6) . . ?
C12 C11 C7 122.3(6) . . ?
C16 C11 C7 118.1(5) . . ?
C11 C12 C13 119.9(6) . . ?
C14 C13 C12 120.1(6) . . ?
C13 C14 C15 120.4(6) . . ?
C16 C15 C14 119.3(6) . . ?
C15 C16 C11 120.7(6) . . ?
Cl3 C99 Cl1 110.4(4) . . ?
Cl3 C99 Cl2 109.6(4) . . ?
Cl1 C99 Cl2 110.4(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 O1 0.95 2.58 3.396(7) 143.6 1_455
C99 H99 O1 1.00 2.24 3.139(8) 148.3 .


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.186
_database_code_depnum_ccdc_archive 'CCDC 1001641'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_f71b_omsp

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H13 N O3 Pd S'
_chemical_formula_weight         393.72

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   33.973(3)
_cell_length_b                   11.7646(11)
_cell_length_c                   15.7365(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.394(3)
_cell_angle_gamma                90
_cell_volume                     5932.6(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9736
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      29.83

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.400
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            81719
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7352
_reflns_number_gt                6101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 2013.2 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0167P)²+25.3554P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'methyls rigid, others riding'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7352
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.11803(2) 0.66453(2) 0.24601(2) 0.01929(6) Uani 1 1 d . . . . .
Pd2 Pd 0.11608(2) 0.83679(2) 0.37570(2) 0.01882(6) Uani 1 1 d . . . . .
N1 N 0.16534(8) 0.5565(2) 0.30307(18) 0.0233(6) Uani 1 1 d . . . . .
N2 N 0.16547(8) 0.9314(2) 0.37714(17) 0.0213(5) Uani 1 1 d . . . . .
O1 O 0.16370(7) 0.5917(2) 0.09110(16) 0.0285(5) Uani 1 1 d . . . . .
O2 O 0.06848(6) 0.7584(2) 0.17069(14) 0.0231(5) Uani 1 1 d . . . . .
O3 O 0.07793(7) 0.58642(19) 0.30847(16) 0.0245(5) Uani 1 1 d . . . . .
O4 O 0.07545(7) 0.91356(19) 0.25764(15) 0.0254(5) Uani 1 1 d . . . . .
O5 O 0.06689(6) 0.7434(2) 0.37959(15) 0.0226(5) Uani 1 1 d . . . . .
O6 O 0.15395(7) 0.9101(2) 0.60025(16) 0.0282(5) Uani 1 1 d . . . . .
C1 C 0.20419(10) 0.5815(3) 0.3019(2) 0.0234(7) Uani 1 1 d . . . . .
S1 S 0.21067(2) 0.71570(7) 0.26272(5) 0.02481(17) Uani 1 1 d . . . . .
C2 C 0.23696(11) 0.5034(3) 0.3329(2) 0.0316(8) Uani 1 1 d . . . . .
H2 H 0.2640 0.5216 0.3319 0.038 Uiso 1 1 calc R U . . .
C3 C 0.22934(12) 0.4005(3) 0.3648(2) 0.0359(9) Uani 1 1 d . . . . .
H3 H 0.2513 0.3469 0.3867 0.043 Uiso 1 1 calc R U . . .
C4 C 0.18961(13) 0.3742(3) 0.3654(3) 0.0366(9) Uani 1 1 d . . . . .
H4 H 0.1841 0.3030 0.3876 0.044 Uiso 1 1 calc R U . . .
C5 C 0.15840(11) 0.4534(3) 0.3330(2) 0.0289(7) Uani 1 1 d . . . . .
H5 H 0.1310 0.4349 0.3316 0.035 Uiso 1 1 calc R U . . .
C6 C 0.15740(9) 0.7382(3) 0.1898(2) 0.0221(6) Uani 1 1 d . . . . .
H6 H 0.1515 0.8215 0.1816 0.026 Uiso 1 1 calc R U . . .
C7 C 0.14748(10) 0.6820(3) 0.1007(2) 0.0217(6) Uani 1 1 d . . . . .
C8 C 0.05743(9) 0.8557(3) 0.1882(2) 0.0204(6) Uani 1 1 d . . . . .
C9 C 0.01891(10) 0.9039(3) 0.1197(2) 0.0296(8) Uani 1 1 d . . . . .
H9A H 0.0154 0.9832 0.1348 0.044 Uiso 1 1 calc R U . . .
H9B H -0.0055 0.8596 0.1197 0.044 Uiso 1 1 calc R U . . .
H9C H 0.0218 0.9005 0.0598 0.044 Uiso 1 1 calc R U . . .
C11 C 0.11608(10) 0.7366(3) 0.0204(2) 0.0211(6) Uani 1 1 d . . . . .
C12 C 0.10872(11) 0.8536(3) 0.0138(2) 0.0275(7) Uani 1 1 d . . . . .
H12 H 0.1218 0.9014 0.0639 0.033 Uiso 1 1 calc R U . . .
C13 C 0.08242(11) 0.9001(3) -0.0658(2) 0.0316(8) Uani 1 1 d . . . . .
H13 H 0.0776 0.9798 -0.0700 0.038 Uiso 1 1 calc R U . . .
C14 C 0.06337(11) 0.8321(3) -0.1384(2) 0.0330(8) Uani 1 1 d . . . . .
H14 H 0.0459 0.8647 -0.1931 0.040 Uiso 1 1 calc R U . . .
C15 C 0.06969(11) 0.7157(3) -0.1319(2) 0.0323(8) Uani 1 1 d . . . . .
H15 H 0.0559 0.6682 -0.1817 0.039 Uiso 1 1 calc R U . . .
C16 C 0.09582(11) 0.6690(3) -0.0534(2) 0.0273(7) Uani 1 1 d . . . . .
H16 H 0.1001 0.5891 -0.0497 0.033 Uiso 1 1 calc R U . . .
C21 C 0.20362(10) 0.9048(3) 0.4359(2) 0.0233(7) Uani 1 1 d . . . . .
S2 S 0.20721(2) 0.79200(8) 0.50877(6) 0.02761(18) Uani 1 1 d . . . . .
C22 C 0.23912(10) 0.9646(3) 0.4356(2) 0.0273(7) Uani 1 1 d . . . . .
H22 H 0.2656 0.9466 0.4780 0.033 Uiso 1 1 calc R U . . .
C23 C 0.23537(11) 1.0491(3) 0.3741(2) 0.0300(8) Uani 1 1 d . . . . .
H23 H 0.2594 1.0883 0.3718 0.036 Uiso 1 1 calc R U . . .
C24 C 0.19626(11) 1.0774(3) 0.3150(2) 0.0297(8) Uani 1 1 d . . . . .
H24 H 0.1931 1.1372 0.2726 0.036 Uiso 1 1 calc R U . . .
C25 C 0.16212(11) 1.0172(3) 0.3188(2) 0.0256(7) Uani 1 1 d . . . . .
H25 H 0.1353 1.0369 0.2787 0.031 Uiso 1 1 calc R U . . .
C26 C 0.15326(9) 0.7661(3) 0.4929(2) 0.0225(7) Uani 1 1 d . . . . .
H26 H 0.1481 0.6823 0.4919 0.027 Uiso 1 1 calc R U . . .
C27 C 0.13959(10) 0.8200(3) 0.5636(2) 0.0218(6) Uani 1 1 d . . . . .
C28 C 0.05903(9) 0.6420(3) 0.3514(2) 0.0210(6) Uani 1 1 d . . . . .
C29 C 0.02380(10) 0.5855(3) 0.3726(2) 0.0283(7) Uani 1 1 d . . . . .
H29A H 0.0095 0.5328 0.3240 0.042 Uiso 1 1 calc R U . . .
H29B H 0.0041 0.6433 0.3783 0.042 Uiso 1 1 calc R U . . .
H29C H 0.0349 0.5435 0.4294 0.042 Uiso 1 1 calc R U . . .
C31 C 0.10513(10) 0.7617(3) 0.5869(2) 0.0232(7) Uani 1 1 d . . . . .
C32 C 0.10395(11) 0.6452(3) 0.5966(2) 0.0298(8) Uani 1 1 d . . . . .
H32 H 0.1254 0.5990 0.5886 0.036 Uiso 1 1 calc R U . . .
C33 C 0.07094(12) 0.5951(3) 0.6182(2) 0.0349(8) Uani 1 1 d . . . . .
H33 H 0.0704 0.5152 0.6268 0.042 Uiso 1 1 calc R U . . .
C34 C 0.03948(12) 0.6625(3) 0.6268(2) 0.0357(8) Uani 1 1 d . . . . .
H34 H 0.0167 0.6289 0.6398 0.043 Uiso 1 1 calc R U . . .
C35 C 0.04084(12) 0.7786(3) 0.6168(3) 0.0370(9) Uani 1 1 d . . . . .
H35 H 0.0188 0.8245 0.6224 0.044 Uiso 1 1 calc R U . . .
C36 C 0.07371(11) 0.8285(3) 0.5989(2) 0.0299(7) Uani 1 1 d . . . . .
H36 H 0.0750 0.9088 0.5948 0.036 Uiso 1 1 calc R U . . .


_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 2.012(3) . ?
Pd1 C6 2.027(3) . ?
Pd1 O2 2.033(2) . ?
Pd1 O3 2.134(2) . ?
Pd1 Pd2 2.8925(4) . ?
Pd2 N2 2.007(3) . ?
Pd2 O5 2.018(2) . ?
Pd2 C26 2.035(3) . ?
Pd2 O4 2.114(2) . ?
N1 C5 1.349(4) . ?
N1 C1 1.358(4) . ?
N2 C25 1.344(4) . ?
N2 C21 1.355(4) . ?
O1 C7 1.229(4) . ?
O2 C8 1.263(4) . ?
O3 C28 1.259(4) . ?
O4 C8 1.260(4) . ?
O5 C28 1.269(4) . ?
O6 C27 1.228(4) . ?
C1 C2 1.401(5) . ?
C1 S1 1.735(3) . ?
S1 C6 1.811(3) . ?
C2 C3 1.368(5) . ?
C3 C4 1.387(5) . ?
C4 C5 1.377(5) . ?
C6 C7 1.485(4) . ?
C7 C11 1.500(4) . ?
C8 C9 1.504(4) . ?
C11 C16 1.388(5) . ?
C11 C12 1.397(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.368(5) . ?
C14 C15 1.384(5) . ?
C15 C16 1.373(5) . ?
C21 C22 1.398(4) . ?
C21 S2 1.732(3) . ?
S2 C26 1.792(3) . ?
C22 C23 1.364(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.377(5) . ?
C26 C27 1.483(4) . ?
C27 C31 1.503(4) . ?
C28 C29 1.500(4) . ?
C31 C32 1.382(5) . ?
C31 C36 1.388(5) . ?
C32 C33 1.405(5) . ?
C33 C34 1.373(6) . ?
C34 C35 1.378(6) . ?
C35 C36 1.371(5) . ?

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 C6 85.39(12) . . ?
N1 Pd1 O2 170.98(10) . . ?
C6 Pd1 O2 92.99(11) . . ?
N1 Pd1 O3 93.44(10) . . ?
C6 Pd1 O3 178.46(11) . . ?
O2 Pd1 O3 88.33(9) . . ?
N1 Pd1 Pd2 109.26(8) . . ?
C6 Pd1 Pd2 100.44(9) . . ?
O2 Pd1 Pd2 79.76(6) . . ?
O3 Pd1 Pd2 78.99(6) . . ?
N2 Pd2 O5 177.66(9) . . ?
N2 Pd2 C26 87.21(12) . . ?
O5 Pd2 C26 91.20(11) . . ?
N2 Pd2 O4 94.16(10) . . ?
O5 Pd2 O4 87.35(9) . . ?
C26 Pd2 O4 177.02(11) . . ?
N2 Pd2 Pd1 100.46(7) . . ?
O5 Pd2 Pd1 81.54(6) . . ?
C26 Pd2 Pd1 101.54(10) . . ?
O4 Pd2 Pd1 80.82(6) . . ?
C5 N1 C1 118.9(3) . . ?
C5 N1 Pd1 121.1(2) . . ?
C1 N1 Pd1 119.5(2) . . ?
C25 N2 C21 119.0(3) . . ?
C25 N2 Pd2 121.9(2) . . ?
C21 N2 Pd2 119.1(2) . . ?
C8 O2 Pd1 127.8(2) . . ?
C28 O3 Pd1 122.7(2) . . ?
C8 O4 Pd2 121.2(2) . . ?
C28 O5 Pd2 125.55(19) . . ?
N1 C1 C2 121.1(3) . . ?
N1 C1 S1 116.2(2) . . ?
C2 C1 S1 122.7(3) . . ?
C1 S1 C6 98.05(15) . . ?
C3 C2 C1 118.9(3) . . ?
C2 C3 C4 120.2(3) . . ?
C5 C4 C3 118.5(4) . . ?
N1 C5 C4 122.4(3) . . ?
C7 C6 S1 113.5(2) . . ?
C7 C6 Pd1 104.2(2) . . ?
S1 C6 Pd1 109.07(16) . . ?
O1 C7 C6 122.0(3) . . ?
O1 C7 C11 119.3(3) . . ?
C6 C7 C11 118.7(3) . . ?
O4 C8 O2 125.8(3) . . ?
O4 C8 C9 118.3(3) . . ?
O2 C8 C9 115.9(3) . . ?
C16 C11 C12 118.4(3) . . ?
C16 C11 C7 118.4(3) . . ?
C12 C11 C7 123.0(3) . . ?
C13 C12 C11 120.2(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 119.9(3) . . ?
C16 C15 C14 120.1(3) . . ?
C15 C16 C11 121.1(3) . . ?
N2 C21 C22 120.8(3) . . ?
N2 C21 S2 118.0(2) . . ?
C22 C21 S2 121.1(3) . . ?
C21 S2 C26 101.19(15) . . ?
C23 C22 C21 119.5(3) . . ?
C22 C23 C24 119.6(3) . . ?
C25 C24 C23 118.7(3) . . ?
N2 C25 C24 122.3(3) . . ?
C27 C26 S2 112.5(2) . . ?
C27 C26 Pd2 104.5(2) . . ?
S2 C26 Pd2 110.82(16) . . ?
O6 C27 C26 123.2(3) . . ?
O6 C27 C31 119.9(3) . . ?
C26 C27 C31 116.8(3) . . ?
O3 C28 O5 126.2(3) . . ?
O3 C28 C29 118.4(3) . . ?
O5 C28 C29 115.4(3) . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 C27 122.2(3) . . ?
C36 C31 C27 118.2(3) . . ?
C31 C32 C33 119.8(3) . . ?
C34 C33 C32 119.5(3) . . ?
C33 C34 C35 120.3(3) . . ?
C36 C35 C34 120.5(4) . . ?
C35 C36 C31 120.2(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9B O5 0.98 2.50 3.477(4) 178.9 2
C12 H12 O6 0.95 2.45 3.248(4) 141.0 6_575
C32 H32 O1 0.95 2.59 3.465(4) 153.9 6_566
C23 H23 O1 0.95 2.48 3.326(4) 148.3 4

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.095

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 1001642'
