# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_siete
_database_code_depnum_ccdc_archive 'CCDC 1424207'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H20.38 F3 N4 O4.19 Pd S'
_chemical_formula_weight         591.29

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'
F F 0.0727 0.0534 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5154(2)
_cell_length_b                   9.8002(3)
_cell_length_c                   15.6928(5)
_cell_angle_alpha                93.082(3)
_cell_angle_beta                 93.631(3)
_cell_angle_gamma                101.326(3)
_cell_volume                     1128.44(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29970
_cell_measurement_theta_min      4.5950
_cell_measurement_theta_max      75.4530

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             594
_exptl_absorpt_coefficient_mu    8.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45759
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.61
_diffrn_reflns_theta_max         75.70
_reflns_number_total             4664
_reflns_number_gt                4566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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.

  The triflate ion is disordered over two positions. Appropriate restraints
  were employed to improve refinement stability, but the dimensions of
  disordered groups should always be interpreted with caution.

  A difference peak of ca. 2.3 e A**-3 was tentatively interpreted as a
  partially occupied water site. It is impossibly close to O3 and therefore
  was assigned the same occupation factor as the minor triflate component.
  Water H were not located.
;

_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)+(0.0692P)²+1.0644P] where P=(Fo²+2Fc²)/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         4664
_refine_ls_number_parameters     346
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.068
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.18302(2) 0.486020(17) 0.279205(11) 0.02124(9) Uani 1 1 d . . .
C1 C 0.1369(4) 0.5677(3) 0.16916(18) 0.0234(5) Uani 1 1 d . . .
C2 C 0.2702(4) 0.5759(3) 0.1099(2) 0.0291(6) Uani 1 1 d . . .
C3 C 0.2456(5) 0.6349(3) 0.0323(2) 0.0374(7) Uani 1 1 d . . .
H3 H 0.3378 0.6414 -0.0068 0.045 Uiso 1 1 calc R . .
C4 C 0.0894(5) 0.6842(3) 0.0114(2) 0.0382(7) Uani 1 1 d . . .
H4 H 0.0747 0.7247 -0.0416 0.046 Uiso 1 1 calc R . .
C5 C -0.0453(5) 0.6739(3) 0.0683(2) 0.0337(7) Uani 1 1 d . . .
H5 H -0.1538 0.7063 0.0541 0.040 Uiso 1 1 calc R . .
C6 C -0.0219(4) 0.6159(3) 0.14670(19) 0.0273(6) Uani 1 1 d . . .
H6 H -0.1152 0.6091 0.1853 0.033 Uiso 1 1 calc R . .
C7 C 0.4331(4) 0.5124(3) 0.1300(2) 0.0345(7) Uani 1 1 d . . .
H7A H 0.5370 0.5610 0.1001 0.041 Uiso 1 1 calc R . .
H7B H 0.4674 0.5258 0.1923 0.041 Uiso 1 1 calc R . .
C8 C 0.2757(4) 0.2747(3) 0.14281(19) 0.0279(6) Uani 1 1 d . . .
C9 C 0.1216(6) 0.0347(3) 0.1418(3) 0.0484(9) Uani 1 1 d . . .
H9A H 0.1567 0.0342 0.2030 0.073 Uiso 1 1 calc R . .
H9B H 0.1279 -0.0554 0.1131 0.073 Uiso 1 1 calc R . .
H9C H -0.0031 0.0505 0.1343 0.073 Uiso 1 1 calc R . .
C10 C 0.3567(5) 0.1046(4) 0.0390(2) 0.0385(7) Uani 1 1 d . . .
H10A H 0.3613 0.1693 -0.0067 0.058 Uiso 1 1 calc R . .
H10B H 0.3038 0.0097 0.0152 0.058 Uiso 1 1 calc R . .
H10C H 0.4801 0.1075 0.0643 0.058 Uiso 1 1 calc R . .
N1 N 0.1946(3) 0.3081(3) 0.20974(17) 0.0274(5) Uani 1 1 d . . .
N2 N 0.2445(4) 0.1451(3) 0.10499(19) 0.0338(6) Uani 1 1 d . . .
O1 O 0.3973(3) 0.3635(2) 0.10393(15) 0.0340(5) Uani 1 1 d . . .
N11 N 0.1621(3) 0.6537(3) 0.35926(16) 0.0233(5) Uani 1 1 d . . .
C12 C 0.1882(4) 0.6367(3) 0.44447(17) 0.0237(5) Uani 1 1 d . . .
C13 C 0.1744(4) 0.7402(3) 0.50505(19) 0.0308(6) Uani 1 1 d . . .
H13 H 0.1921 0.7264 0.5642 0.037 Uiso 1 1 calc R . .
C14 C 0.1344(4) 0.8653(3) 0.4793(2) 0.0309(6) Uani 1 1 d . . .
H14 H 0.1256 0.9378 0.5206 0.037 Uiso 1 1 calc R . .
C15 C 0.1076(4) 0.8822(3) 0.3927(2) 0.0300(6) Uani 1 1 d . . .
H15 H 0.0790 0.9662 0.3734 0.036 Uiso 1 1 calc R . .
C16 C 0.1233(4) 0.7746(3) 0.33466(19) 0.0264(5) Uani 1 1 d . . .
H16 H 0.1059 0.7865 0.2752 0.032 Uiso 1 1 calc R . .
N21 N 0.2424(3) 0.4118(3) 0.39991(16) 0.0244(5) Uani 1 1 d . . .
C22 C 0.2357(4) 0.5027(3) 0.46683(18) 0.0250(5) Uani 1 1 d . . .
C23 C 0.2773(4) 0.4735(3) 0.5507(2) 0.0304(6) Uani 1 1 d . . .
H23 H 0.2700 0.5381 0.5971 0.036 Uiso 1 1 calc R . .
C24 C 0.3298(4) 0.3474(4) 0.5652(2) 0.0345(7) Uani 1 1 d . . .
H24 H 0.3588 0.3247 0.6219 0.041 Uiso 1 1 calc R . .
C25 C 0.3391(4) 0.2556(3) 0.4963(2) 0.0339(7) Uani 1 1 d . . .
H25 H 0.3759 0.1697 0.5049 0.041 Uiso 1 1 calc R . .
C26 C 0.2940(4) 0.2910(3) 0.4145(2) 0.0288(6) Uani 1 1 d . . .
H26 H 0.2998 0.2276 0.3672 0.035 Uiso 1 1 calc R . .
S1 S 0.72364(11) 0.13554(9) 0.25715(5) 0.0271(2) Uani 0.810(3) 1 d PD A 1
O2 O 0.7321(4) 0.1482(3) 0.16681(16) 0.0353(6) Uani 0.810(3) 1 d PD A 1
O3 O 0.6048(5) 0.2108(5) 0.2982(2) 0.0545(10) Uani 0.810(3) 1 d PD A 1
O4 O 0.8971(5) 0.1406(4) 0.3049(2) 0.0302(7) Uani 0.810(3) 1 d PDU A 1
C99 C 0.6138(6) -0.0487(6) 0.2628(3) 0.0510(13) Uani 0.810(3) 1 d PDU A 1
F1 F 0.7169(6) -0.1342(4) 0.2332(3) 0.0734(11) Uani 0.810(3) 1 d PDU A 1
F2 F 0.5842(5) -0.0765(5) 0.3443(2) 0.0753(12) Uani 0.810(3) 1 d PDU A 1
F3 F 0.4527(4) -0.0789(4) 0.2178(2) 0.0791(12) Uani 0.810(3) 1 d PD A 1
S1' S 0.6540(5) 0.0477(4) 0.3038(2) 0.0268(10) Uiso 0.190(3) 1 d PD A 2
O2' O 0.5861(18) -0.0068(15) 0.3794(7) 0.039(3) Uiso 0.190(3) 1 d PDU A 2
O3' O 0.5382(17) 0.1324(14) 0.2661(9) 0.044(3) Uiso 0.190(3) 1 d PD A 2
O4' O 0.8462(16) 0.1093(18) 0.3052(12) 0.031(5) Uiso 0.190(3) 1 d PDU A 2
C99' C 0.6161(17) -0.1048(14) 0.2288(8) 0.026(3) Uiso 0.190(3) 1 d PDU A 2
F1' F 0.6494(16) -0.0689(12) 0.1492(6) 0.048(3) Uiso 0.190(3) 1 d PD A 2
F2' F 0.4484(16) -0.1781(15) 0.2307(9) 0.059(3) Uiso 0.190(3) 1 d PD A 2
F3' F 0.7322(18) -0.1883(16) 0.2496(9) 0.050(3) Uiso 0.190(3) 1 d PDU A 2
O99 O 0.7136(17) 0.4132(13) 0.2647(8) 0.038(3) Uiso 0.190(3) 1 d P A 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 C1 1.981(3) . ?
Pd1 N1 2.026(2) . ?
Pd1 N11 2.051(2) . ?
Pd1 N21 2.118(2) . ?
C1 C6 1.399(4) . ?
C1 C2 1.403(4) . ?
C2 C3 1.393(5) . ?
C2 C7 1.502(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.398(4) . ?
C7 O1 1.462(4) . ?
C8 N1 1.305(4) . ?
C8 O1 1.334(4) . ?
C8 N2 1.343(4) . ?
C9 N2 1.450(4) . ?
C10 N2 1.462(4) . ?
N11 C16 1.345(4) . ?
N11 C12 1.363(4) . ?
C12 C13 1.376(4) . ?
C12 C22 1.480(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.384(4) . ?
N21 C26 1.343(4) . ?
N21 C22 1.350(4) . ?
C22 C23 1.391(4) . ?
C23 C24 1.395(4) . ?
C24 C25 1.383(5) . ?
C25 C26 1.386(4) . ?
S1 O3 1.427(3) . ?
S1 O2 1.434(3) . ?
S1 O4 1.452(4) . ?
S1 C99 1.841(6) . ?
C99 F1 1.334(7) . ?
C99 F3 1.335(5) . ?
C99 F2 1.344(5) . ?
S1' O2' 1.411(10) . ?
S1' O3' 1.438(10) . ?
S1' O4' 1.451(11) . ?
S1' C99' 1.817(14) . ?
C99' F2' 1.326(12) . ?
C99' F1' 1.341(12) . ?
C99' F3' 1.346(12) . ?

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
C1 Pd1 N1 87.22(11) . . ?
C1 Pd1 N11 97.84(10) . . ?
N1 Pd1 N11 174.20(9) . . ?
C1 Pd1 N21 176.21(9) . . ?
N1 Pd1 N21 95.85(10) . . ?
N11 Pd1 N21 79.20(10) . . ?
C6 C1 C2 118.2(3) . . ?
C6 C1 Pd1 123.8(2) . . ?
C2 C1 Pd1 118.0(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C7 121.2(3) . . ?
C1 C2 C7 118.5(3) . . ?
C4 C3 C2 121.1(3) . . ?
C3 C4 C5 119.4(3) . . ?
C4 C5 C6 120.1(3) . . ?
C5 C6 C1 121.0(3) . . ?
O1 C7 C2 111.8(2) . . ?
N1 C8 O1 124.7(3) . . ?
N1 C8 N2 123.1(3) . . ?
O1 C8 N2 112.2(3) . . ?
C8 N1 Pd1 136.3(2) . . ?
C8 N2 C9 119.1(3) . . ?
C8 N2 C10 122.2(3) . . ?
C9 N2 C10 117.5(3) . . ?
C8 O1 C7 120.0(2) . . ?
C16 N11 C12 118.9(2) . . ?
C16 N11 Pd1 125.8(2) . . ?
C12 N11 Pd1 115.36(19) . . ?
N11 C12 C13 121.2(3) . . ?
N11 C12 C22 116.0(2) . . ?
C13 C12 C22 122.8(3) . . ?
C12 C13 C14 119.8(3) . . ?
C15 C14 C13 118.9(3) . . ?
C16 C15 C14 118.8(3) . . ?
N11 C16 C15 122.5(3) . . ?
C26 N21 C22 119.1(3) . . ?
C26 N21 Pd1 126.8(2) . . ?
C22 N21 Pd1 113.96(19) . . ?
N21 C22 C23 121.8(3) . . ?
N21 C22 C12 115.5(2) . . ?
C23 C22 C12 122.7(3) . . ?
C22 C23 C24 118.6(3) . . ?
C25 C24 C23 119.3(3) . . ?
C24 C25 C26 119.0(3) . . ?
N21 C26 C25 122.1(3) . . ?
O3 S1 O2 115.97(19) . . ?
O3 S1 O4 114.7(2) . . ?
O2 S1 O4 115.36(18) . . ?
O3 S1 C99 104.0(3) . . ?
O2 S1 C99 102.6(2) . . ?
O4 S1 C99 101.3(2) . . ?
F1 C99 F3 108.1(5) . . ?
F1 C99 F2 107.9(4) . . ?
F3 C99 F2 107.3(4) . . ?
F1 C99 S1 111.5(3) . . ?
F3 C99 S1 111.4(4) . . ?
F2 C99 S1 110.4(4) . . ?
O2' S1' O3' 111.2(8) . . ?
O2' S1' O4' 118.2(9) . . ?
O3' S1' O4' 113.4(9) . . ?
O2' S1' C99' 103.3(7) . . ?
O3' S1' C99' 102.7(8) . . ?
O4' S1' C99' 106.2(9) . . ?
F2' C99' F1' 110.8(12) . . ?
F2' C99' F3' 107.7(12) . . ?
F1' C99' F3' 105.9(12) . . ?
F2' C99' S1' 110.7(10) . . ?
F1' C99' S1' 111.3(9) . . ?
F3' C99' S1' 110.3(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 C1 C6 118.5(2) . . . . ?
N11 Pd1 C1 C6 -58.7(2) . . . . ?
N1 Pd1 C1 C2 -60.6(2) . . . . ?
N11 Pd1 C1 C2 122.2(2) . . . . ?
C6 C1 C2 C3 2.1(4) . . . . ?
Pd1 C1 C2 C3 -178.8(2) . . . . ?
C6 C1 C2 C7 -174.4(3) . . . . ?
Pd1 C1 C2 C7 4.7(3) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C7 C2 C3 C4 175.3(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
Pd1 C1 C6 C5 179.3(2) . . . . ?
C3 C2 C7 O1 -91.3(3) . . . . ?
C1 C2 C7 O1 85.2(3) . . . . ?
O1 C8 N1 Pd1 6.1(5) . . . . ?
N2 C8 N1 Pd1 -173.7(2) . . . . ?
C1 Pd1 N1 C8 48.1(3) . . . . ?
N21 Pd1 N1 C8 -129.6(3) . . . . ?
N1 C8 N2 C9 -2.9(5) . . . . ?
O1 C8 N2 C9 177.3(3) . . . . ?
N1 C8 N2 C10 -170.0(3) . . . . ?
O1 C8 N2 C10 10.2(4) . . . . ?
N1 C8 O1 C7 -6.7(5) . . . . ?
N2 C8 O1 C7 173.0(3) . . . . ?
C2 C7 O1 C8 -66.1(4) . . . . ?
C1 Pd1 N11 C16 1.4(2) . . . . ?
N21 Pd1 N11 C16 179.0(2) . . . . ?
C1 Pd1 N11 C12 -179.5(2) . . . . ?
N21 Pd1 N11 C12 -1.91(19) . . . . ?
C16 N11 C12 C13 0.4(4) . . . . ?
Pd1 N11 C12 C13 -178.7(2) . . . . ?
C16 N11 C12 C22 -178.3(2) . . . . ?
Pd1 N11 C12 C22 2.6(3) . . . . ?
N11 C12 C13 C14 -0.5(4) . . . . ?
C22 C12 C13 C14 178.1(3) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C12 N11 C16 C15 -0.4(4) . . . . ?
Pd1 N11 C16 C15 178.6(2) . . . . ?
C14 C15 C16 N11 0.5(4) . . . . ?
N1 Pd1 N21 C26 8.0(2) . . . . ?
N11 Pd1 N21 C26 -175.1(2) . . . . ?
N1 Pd1 N21 C22 -176.02(19) . . . . ?
N11 Pd1 N21 C22 0.91(18) . . . . ?
C26 N21 C22 C23 -1.4(4) . . . . ?
Pd1 N21 C22 C23 -177.7(2) . . . . ?
C26 N21 C22 C12 176.5(2) . . . . ?
Pd1 N21 C22 C12 0.2(3) . . . . ?
N11 C12 C22 N21 -1.8(3) . . . . ?
C13 C12 C22 N21 179.5(3) . . . . ?
N11 C12 C22 C23 176.0(3) . . . . ?
C13 C12 C22 C23 -2.7(4) . . . . ?
N21 C22 C23 C24 1.0(4) . . . . ?
C12 C22 C23 C24 -176.7(3) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C22 N21 C26 C25 0.7(4) . . . . ?
Pd1 N21 C26 C25 176.5(2) . . . . ?
C24 C25 C26 N21 0.4(4) . . . . ?
O3 S1 C99 F1 -174.7(3) . . . . ?
O2 S1 C99 F1 64.1(4) . . . . ?
O4 S1 C99 F1 -55.4(4) . . . . ?
O3 S1 C99 F3 64.3(4) . . . . ?
O2 S1 C99 F3 -56.9(4) . . . . ?
O4 S1 C99 F3 -176.3(4) . . . . ?
O3 S1 C99 F2 -54.8(4) . . . . ?
O2 S1 C99 F2 -176.0(3) . . . . ?
O4 S1 C99 F2 64.6(4) . . . . ?
O2' S1' C99' F2' 47.4(12) . . . . ?
O3' S1' C99' F2' -68.3(12) . . . . ?
O4' S1' C99' F2' 172.5(12) . . . . ?
O2' S1' C99' F1' 171.1(10) . . . . ?
O3' S1' C99' F1' 55.4(11) . . . . ?
O4' S1' C99' F1' -63.8(12) . . . . ?
O2' S1' C99' F3' -71.7(11) . . . . ?
O3' S1' C99' F3' 172.6(10) . . . . ?
O4' S1' C99' F3' 53.4(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.101

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_telbat
_database_code_depnum_ccdc_archive 'CCDC 1424208'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 F3 N4 O4 Pd S'
_chemical_formula_weight         644.98

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'
F F 0.0171 0.0103 '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   'P b c a'

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

_cell_length_a                   7.9720(2)
_cell_length_b                   17.9802(5)
_cell_length_c                   36.9522(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5296.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    38626
_cell_measurement_theta_min      2.6046
_cell_measurement_theta_max      31.7318

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
  ?
;

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1057
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            140731
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         30.51
_reflns_number_total             8074
_reflns_number_gt                5734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
  ?
;
_computing_cell_refinement       
;
  ?
;
_computing_data_reduction        
;
  ?
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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)+(0.0317P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'NH free, rigid methyls, others riding'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8074
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.010
_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
Pd Pd 0.676311(15) 0.501029(6) 0.611997(3) 0.01202(4) Uani 1 1 d . . .
O1 O 0.69551(15) 0.64675(6) 0.66724(3) 0.0164(2) Uani 1 1 d . . .
N1 N 0.50730(17) 0.56766(6) 0.63732(3) 0.0131(3) Uani 1 1 d . . .
N2 N 0.4268(2) 0.67746(7) 0.66635(4) 0.0177(3) Uani 1 1 d . . .
H02 H 0.347(2) 0.6793(10) 0.6547(5) 0.016(5) Uiso 1 1 d . . .
C1 C 0.7321(2) 0.46699(8) 0.66127(4) 0.0154(3) Uani 1 1 d . . .
C2 C 0.8038(2) 0.52125(9) 0.68346(4) 0.0165(3) Uani 1 1 d . . .
C3 C 0.8442(2) 0.50528(9) 0.71936(4) 0.0233(4) Uani 1 1 d . . .
H3 H 0.8945 0.5423 0.7341 0.028 Uiso 1 1 calc R . .
C4 C 0.8108(3) 0.43532(10) 0.73348(5) 0.0266(4) Uani 1 1 d . . .
H4 H 0.8399 0.4242 0.7578 0.032 Uiso 1 1 calc R . .
C5 C 0.7355(3) 0.38197(9) 0.71216(4) 0.0233(4) Uani 1 1 d . . .
H5 H 0.7105 0.3345 0.7220 0.028 Uiso 1 1 calc R . .
C6 C 0.6958(2) 0.39739(8) 0.67627(4) 0.0189(4) Uani 1 1 d . . .
H6 H 0.6436 0.3603 0.6618 0.023 Uiso 1 1 calc R . .
C7 C 0.8390(2) 0.59657(8) 0.66752(4) 0.0173(3) Uani 1 1 d . . .
H7A H 0.9308 0.6201 0.6814 0.021 Uiso 1 1 calc R . .
H7B H 0.8788 0.5899 0.6424 0.021 Uiso 1 1 calc R . .
C8 C 0.5425(2) 0.62715(8) 0.65609(4) 0.0141(3) Uani 1 1 d . . .
C9 C 0.3291(2) 0.54188(8) 0.63761(4) 0.0146(3) Uani 1 1 d . . .
H9 H 0.2545 0.5857 0.6334 0.018 Uiso 1 1 calc R . .
C10 C 0.2975(2) 0.48505(9) 0.60801(5) 0.0213(4) Uani 1 1 d . . .
H10A H 0.3273 0.5065 0.5845 0.032 Uiso 1 1 calc R . .
H10B H 0.1786 0.4712 0.6080 0.032 Uiso 1 1 calc R . .
H10C H 0.3661 0.4408 0.6125 0.032 Uiso 1 1 calc R . .
C11 C 0.2883(2) 0.50907(9) 0.67459(5) 0.0235(4) Uani 1 1 d . . .
H11A H 0.3620 0.4665 0.6793 0.035 Uiso 1 1 calc R . .
H11B H 0.1711 0.4926 0.6750 0.035 Uiso 1 1 calc R . .
H11C H 0.3056 0.5470 0.6933 0.035 Uiso 1 1 calc R . .
C12 C 0.4625(2) 0.74121(8) 0.68985(4) 0.0193(4) Uani 1 1 d . . .
H12 H 0.5704 0.7645 0.6819 0.023 Uiso 1 1 calc R . .
C13 C 0.4804(3) 0.71613(10) 0.72897(5) 0.0271(4) Uani 1 1 d . . .
H13A H 0.3737 0.6953 0.7374 0.041 Uiso 1 1 calc R . .
H13B H 0.5109 0.7588 0.7441 0.041 Uiso 1 1 calc R . .
H13C H 0.5681 0.6781 0.7306 0.041 Uiso 1 1 calc R . .
C14 C 0.3225(3) 0.79782(9) 0.68559(5) 0.0280(4) Uani 1 1 d . . .
H14A H 0.3123 0.8119 0.6601 0.042 Uiso 1 1 calc R . .
H14B H 0.3483 0.8421 0.7000 0.042 Uiso 1 1 calc R . .
H14C H 0.2166 0.7761 0.6939 0.042 Uiso 1 1 calc R . .
N21 N 0.82938(17) 0.43147(7) 0.58387(3) 0.0139(3) Uani 1 1 d . . .
C22 C 0.8287(2) 0.44066(8) 0.54734(4) 0.0144(3) Uani 1 1 d . . .
C23 C 0.9155(2) 0.39259(8) 0.52488(4) 0.0179(3) Uani 1 1 d . . .
H23 H 0.9110 0.3988 0.4994 0.021 Uiso 1 1 calc R . .
C24 C 1.0088(2) 0.33550(8) 0.53978(4) 0.0195(4) Uani 1 1 d . . .
H24 H 1.0695 0.3023 0.5246 0.023 Uiso 1 1 calc R . .
C25 C 1.0130(2) 0.32711(8) 0.57703(4) 0.0193(4) Uani 1 1 d . . .
H25 H 1.0777 0.2888 0.5879 0.023 Uiso 1 1 calc R . .
C26 C 0.9205(2) 0.37599(8) 0.59800(4) 0.0168(3) Uani 1 1 d . . .
H26 H 0.9217 0.3699 0.6235 0.020 Uiso 1 1 calc R . .
N31 N 0.64047(17) 0.54161(7) 0.55881(3) 0.0140(3) Uani 1 1 d . . .
C32 C 0.7290(2) 0.50427(8) 0.53360(4) 0.0139(3) Uani 1 1 d . . .
C33 C 0.7258(2) 0.52556(9) 0.49744(4) 0.0169(3) Uani 1 1 d . . .
H33 H 0.7888 0.4988 0.4799 0.020 Uiso 1 1 calc R . .
C34 C 0.6303(2) 0.58588(8) 0.48733(4) 0.0189(4) Uani 1 1 d . . .
H34 H 0.6271 0.6012 0.4627 0.023 Uiso 1 1 calc R . .
C35 C 0.5390(2) 0.62417(8) 0.51322(4) 0.0185(3) Uani 1 1 d . . .
H35 H 0.4721 0.6658 0.5068 0.022 Uiso 1 1 calc R . .
C36 C 0.5477(2) 0.60009(8) 0.54872(4) 0.0162(3) Uani 1 1 d . . .
H36 H 0.4855 0.6261 0.5666 0.019 Uiso 1 1 calc R . .
S S 0.10595(6) 0.68597(2) 0.573420(11) 0.01826(9) Uani 1 1 d . . .
O2 O 0.05055(17) 0.61023(6) 0.56885(3) 0.0262(3) Uani 1 1 d . . .
O3 O 0.17610(17) 0.70321(7) 0.60857(3) 0.0295(3) Uani 1 1 d . . .
O4 O 0.19657(16) 0.71683(7) 0.54332(3) 0.0267(3) Uani 1 1 d . . .
C99 C -0.0870(2) 0.73910(8) 0.57342(4) 0.0202(4) Uani 1 1 d . . .
F1 F -0.19234(14) 0.71635(6) 0.59921(3) 0.0354(3) Uani 1 1 d . . .
F2 F -0.16700(13) 0.73338(6) 0.54194(3) 0.0325(3) Uani 1 1 d . . .
F3 F -0.05707(14) 0.81141(5) 0.57916(3) 0.0319(3) 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
Pd C1 1.9716(15) . ?
Pd N1 2.0313(13) . ?
Pd N21 2.0331(13) . ?
Pd N31 2.1157(12) . ?
O1 C8 1.3350(19) . ?
O1 C7 1.4567(19) . ?
N1 C8 1.3054(18) . ?
N1 C9 1.494(2) . ?
N2 C8 1.346(2) . ?
N2 C12 1.4658(19) . ?
C1 C2 1.397(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.503(2) . ?
C3 C4 1.388(2) . ?
C4 C5 1.379(3) . ?
C5 C6 1.391(2) . ?
C9 C10 1.518(2) . ?
C9 C11 1.524(2) . ?
C12 C14 1.519(2) . ?
C12 C13 1.521(2) . ?
N21 C26 1.340(2) . ?
N21 C22 1.3599(19) . ?
C22 C23 1.384(2) . ?
C22 C32 1.482(2) . ?
C23 C24 1.382(2) . ?
C24 C25 1.385(2) . ?
C25 C26 1.384(2) . ?
N31 C36 1.339(2) . ?
N31 C32 1.3479(19) . ?
C32 C33 1.390(2) . ?
C33 C34 1.377(2) . ?
C34 C35 1.385(2) . ?
C35 C36 1.383(2) . ?
S O4 1.4377(13) . ?
S O2 1.4416(12) . ?
S O3 1.4477(12) . ?
S C99 1.8109(18) . ?
C99 F2 1.3304(19) . ?
C99 F1 1.3342(19) . ?
C99 F3 1.3389(18) . ?

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
C1 Pd N1 84.69(6) . . ?
C1 Pd N21 98.38(6) . . ?
N1 Pd N21 175.14(5) . . ?
C1 Pd N31 174.44(6) . . ?
N1 Pd N31 97.75(5) . . ?
N21 Pd N31 79.53(5) . . ?
C8 O1 C7 123.79(12) . . ?
C8 N1 C9 117.04(13) . . ?
C8 N1 Pd 125.84(12) . . ?
C9 N1 Pd 116.81(9) . . ?
C8 N2 C12 123.99(16) . . ?
C2 C1 C6 118.47(14) . . ?
C2 C1 Pd 114.69(11) . . ?
C6 C1 Pd 126.65(12) . . ?
C3 C2 C1 120.61(15) . . ?
C3 C2 C7 120.99(15) . . ?
C1 C2 C7 118.39(14) . . ?
C4 C3 C2 120.00(16) . . ?
C5 C4 C3 119.95(15) . . ?
C4 C5 C6 120.33(15) . . ?
C5 C6 C1 120.60(16) . . ?
O1 C7 C2 114.47(14) . . ?
N1 C8 O1 125.21(14) . . ?
N1 C8 N2 123.58(16) . . ?
O1 C8 N2 111.20(13) . . ?
N1 C9 C10 111.19(13) . . ?
N1 C9 C11 109.23(13) . . ?
C10 C9 C11 110.51(13) . . ?
N2 C12 C14 108.66(14) . . ?
N2 C12 C13 110.45(13) . . ?
C14 C12 C13 111.45(14) . . ?
C26 N21 C22 118.65(13) . . ?
C26 N21 Pd 125.75(11) . . ?
C22 N21 Pd 115.48(10) . . ?
N21 C22 C23 121.16(14) . . ?
N21 C22 C32 115.84(13) . . ?
C23 C22 C32 123.00(14) . . ?
C24 C23 C22 119.61(15) . . ?
C23 C24 C25 119.33(15) . . ?
C26 C25 C24 118.31(15) . . ?
N21 C26 C25 122.91(15) . . ?
C36 N31 C32 119.21(13) . . ?
C36 N31 Pd 127.18(10) . . ?
C32 N31 Pd 113.55(10) . . ?
N31 C32 C33 121.18(14) . . ?
N31 C32 C22 115.36(13) . . ?
C33 C32 C22 123.46(14) . . ?
C34 C33 C32 119.20(15) . . ?
C33 C34 C35 119.64(15) . . ?
C36 C35 C34 118.23(15) . . ?
N31 C36 C35 122.54(15) . . ?
O4 S O2 115.34(7) . . ?
O4 S O3 114.67(8) . . ?
O2 S O3 115.20(7) . . ?
O4 S C99 102.90(8) . . ?
O2 S C99 103.77(8) . . ?
O3 S C99 102.43(8) . . ?
F2 C99 F1 107.41(15) . . ?
F2 C99 F3 107.40(13) . . ?
F1 C99 F3 107.27(13) . . ?
F2 C99 S 111.49(11) . . ?
F1 C99 S 111.89(11) . . ?
F3 C99 S 111.14(12) . . ?

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
N2 H02 O3 0.771(19) 2.22(2) 2.961(2) 160.7(19) .
C9 H9 O3 1.00 2.39 3.3246(19) 156.1 .
C23 H23 O2 0.95 2.54 3.4744(19) 166.2 5_666
C24 H24 O4 0.95 2.51 3.176(2) 126.8 8_755
C25 H25 O3 0.95 2.61 3.531(2) 163.8 8_755

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nokey
_database_code_depnum_ccdc_archive 'CCDC 1424209'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69.5 H63.5 Ag Cl7.5 F3 N8 O5.5 Pd2 S'
_chemical_formula_weight         1774.39

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'
F F 0.0727 0.0534 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8921(7)
_cell_length_b                   17.7080(10)
_cell_length_c                   33.077(2)
_cell_angle_alpha                84.739(5)
_cell_angle_beta                 86.381(5)
_cell_angle_gamma                79.154(5)
_cell_volume                     7376.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    27511
_cell_measurement_theta_min      3.4918
_cell_measurement_theta_max      75.7679

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3560
_exptl_absorpt_coefficient_mu    9.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            135416
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         76.49
_reflns_number_total             30575
_reflns_number_gt                21160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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.

  The asymmetric unit contains two molecules of the Pd/Ag complex, two
  triflates, four chloroforms and one ether. One of the triflates and two of
  the chloroforms are disordered. The ether has high U values.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1077P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30575
_refine_ls_number_parameters     1836
_refine_ls_number_restraints     943
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.054
_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
Ag1 Ag 0.70892(4) 0.75723(2) 0.259278(15) 0.03466(10) Uani 1 1 d . . .
Pd1 Pd 0.88436(4) 0.70718(2) 0.127920(14) 0.03129(10) Uani 1 1 d . . .
Pd2 Pd 0.40558(4) 0.84565(3) 0.363227(15) 0.03741(11) Uani 1 1 d . . .
O1 O 0.7873(4) 0.5822(2) 0.17676(14) 0.0326(9) Uani 1 1 d U . .
O2 O 0.5013(4) 0.9447(3) 0.31008(17) 0.0444(12) Uani 1 1 d U . .
N1 N 0.8763(4) 0.6743(3) 0.18875(16) 0.0302(10) Uani 1 1 d U . .
N2 N 0.7392(4) 0.6476(3) 0.23499(16) 0.0310(10) Uani 1 1 d U . .
N3 N 0.5576(5) 0.8247(3) 0.33860(19) 0.0410(13) Uani 1 1 d U . .
N4 N 0.6457(5) 0.8683(3) 0.27852(19) 0.0376(12) Uani 1 1 d U . .
C1 C 0.7253(5) 0.7336(4) 0.1296(2) 0.0357(13) Uani 1 1 d U . .
C2 C 0.6540(5) 0.6842(4) 0.1431(2) 0.0366(13) Uani 1 1 d U . .
C3 C 0.5456(6) 0.7128(5) 0.1440(2) 0.0482(16) Uani 1 1 d U . .
H3 H 0.4978 0.6796 0.1535 0.058 Uiso 1 1 calc R . .
C4 C 0.5068(6) 0.7888(5) 0.1313(3) 0.0498(17) Uani 1 1 d U . .
H4 H 0.4326 0.8071 0.1316 0.060 Uiso 1 1 calc R . .
C5 C 0.5746(7) 0.8378(4) 0.1184(3) 0.0510(18) Uani 1 1 d U . .
H5 H 0.5474 0.8899 0.1094 0.061 Uiso 1 1 calc R . .
C6 C 0.6835(6) 0.8113(4) 0.1183(2) 0.0429(15) Uani 1 1 d U . .
H6 H 0.7302 0.8463 0.1106 0.052 Uiso 1 1 calc R . .
C7 C 0.7990(5) 0.6360(3) 0.20247(19) 0.0303(12) Uani 1 1 d U . .
C8 C 0.6878(5) 0.5999(4) 0.15739(19) 0.0349(13) Uani 1 1 d U . .
H8A H 0.6324 0.5843 0.1767 0.042 Uiso 1 1 calc R . .
H8B H 0.6926 0.5689 0.1337 0.042 Uiso 1 1 calc R . .
C11 C 0.9096(5) 0.7234(3) 0.21503(19) 0.0334(12) Uani 1 1 d DU . .
C12 C 0.9633(5) 0.6929(4) 0.2493(2) 0.0421(15) Uani 1 1 d DU . .
H12 H 0.9777 0.6386 0.2554 0.050 Uiso 1 1 calc R . .
C13 C 0.9970(6) 0.7410(4) 0.2753(2) 0.0427(15) Uani 1 1 d DU . .
H13 H 1.0345 0.7189 0.2986 0.051 Uiso 1 1 calc R . .
C14 C 0.9756(6) 0.8214(4) 0.2670(2) 0.0455(16) Uani 1 1 d DU . .
C15 C 0.9215(6) 0.8513(4) 0.2325(2) 0.0438(16) Uani 1 1 d DU . .
H15 H 0.9056 0.9057 0.2266 0.053 Uiso 1 1 calc R . .
C16 C 0.8897(5) 0.8031(3) 0.2061(2) 0.0344(13) Uani 1 1 d DU . .
H16 H 0.8547 0.8248 0.1822 0.041 Uiso 1 1 calc R . .
C17 C 1.0080(8) 0.8735(5) 0.2952(3) 0.062(2) Uani 1 1 d U . .
H17A H 1.0526 0.9066 0.2801 0.093 Uiso 1 1 calc R . .
H17B H 1.0477 0.8424 0.3172 0.093 Uiso 1 1 calc R . .
H17C H 0.9448 0.9057 0.3068 0.093 Uiso 1 1 calc R . .
C21 C 0.6713(5) 0.5968(3) 0.25126(19) 0.0310(12) Uani 1 1 d DU . .
C22 C 0.7101(5) 0.5199(3) 0.2649(2) 0.0362(13) Uani 1 1 d DU . .
H22 H 0.7828 0.4984 0.2606 0.043 Uiso 1 1 calc R . .
C23 C 0.6416(5) 0.4754(3) 0.2848(2) 0.0388(14) Uani 1 1 d DU . .
H23 H 0.6687 0.4232 0.2934 0.047 Uiso 1 1 calc R . .
C24 C 0.5358(5) 0.5039(3) 0.2924(2) 0.0372(14) Uani 1 1 d DU . .
C25 C 0.4962(5) 0.5800(3) 0.2774(2) 0.0379(14) Uani 1 1 d DU . .
H25 H 0.4229 0.6003 0.2811 0.045 Uiso 1 1 calc R . .
C26 C 0.5628(5) 0.6261(3) 0.2571(2) 0.0361(13) Uani 1 1 d DU . .
H26 H 0.5347 0.6775 0.2472 0.043 Uiso 1 1 calc R . .
C27 C 0.4647(6) 0.4567(4) 0.3167(3) 0.0486(17) Uani 1 1 d U . .
H27A H 0.4983 0.4021 0.3180 0.073 Uiso 1 1 calc R . .
H27B H 0.3971 0.4634 0.3036 0.073 Uiso 1 1 calc R . .
H27C H 0.4524 0.4737 0.3442 0.073 Uiso 1 1 calc R . .
C31 C 0.3594(5) 0.8347(4) 0.30752(19) 0.0351(13) Uani 1 1 d U . .
C32 C 0.3831(6) 0.8833(4) 0.2735(2) 0.0394(14) Uani 1 1 d U . .
C33 C 0.3639(6) 0.8657(4) 0.2346(2) 0.0405(14) Uani 1 1 d U . .
H33 H 0.3841 0.8966 0.2115 0.049 Uiso 1 1 calc R . .
C34 C 0.3157(6) 0.8038(4) 0.2292(2) 0.0448(16) Uani 1 1 d U . .
H34 H 0.3026 0.7923 0.2027 0.054 Uiso 1 1 calc R . .
C35 C 0.2870(6) 0.7590(4) 0.2631(2) 0.0455(16) Uani 1 1 d U . .
H35 H 0.2506 0.7182 0.2599 0.055 Uiso 1 1 calc R . .
C36 C 0.3104(6) 0.7727(4) 0.3015(2) 0.0416(15) Uani 1 1 d U . .
H36 H 0.2930 0.7397 0.3242 0.050 Uiso 1 1 calc R . .
C37 C 0.5741(5) 0.8762(4) 0.3085(2) 0.0370(13) Uani 1 1 d U . .
C38 C 0.4259(6) 0.9545(4) 0.2782(2) 0.0426(15) Uani 1 1 d U . .
H38A H 0.4609 0.9702 0.2521 0.051 Uiso 1 1 calc R . .
H38B H 0.3664 0.9967 0.2844 0.051 Uiso 1 1 calc R . .
C41 C 0.6274(5) 0.7532(4) 0.3450(2) 0.0443(16) Uani 1 1 d DU . .
C42 C 0.7366(6) 0.7479(5) 0.3441(2) 0.0495(17) Uani 1 1 d DU . .
H42 H 0.7663 0.7932 0.3390 0.059 Uiso 1 1 calc R . .
C43 C 0.8027(6) 0.6761(5) 0.3505(2) 0.0577(19) Uani 1 1 d DU . .
H43 H 0.8771 0.6735 0.3501 0.069 Uiso 1 1 calc R . .
C44 C 0.7623(6) 0.6090(5) 0.3576(3) 0.060(2) Uani 1 1 d DU . .
C45 C 0.6531(7) 0.6151(4) 0.3591(3) 0.0552(19) Uani 1 1 d DU . .
H45 H 0.6236 0.5698 0.3646 0.066 Uiso 1 1 calc R . .
C46 C 0.5859(6) 0.6857(4) 0.3527(2) 0.0464(16) Uani 1 1 d DU . .
H46 H 0.5115 0.6881 0.3536 0.056 Uiso 1 1 calc R . .
C47 C 0.8339(9) 0.5308(6) 0.3631(4) 0.083(3) Uani 1 1 d U . .
H47A H 0.8641 0.5150 0.3365 0.124 Uiso 1 1 calc R . .
H47B H 0.7928 0.4927 0.3756 0.124 Uiso 1 1 calc R . .
H47C H 0.8910 0.5339 0.3807 0.124 Uiso 1 1 calc R . .
C51 C 0.6589(5) 0.9328(3) 0.2514(2) 0.0415(14) Uani 1 1 d DU . .
C52 C 0.6788(6) 1.0009(4) 0.2652(3) 0.056(2) Uani 1 1 d DU . .
H52 H 0.6832 1.0046 0.2935 0.068 Uiso 1 1 calc R . .
C53 C 0.6922(6) 1.0624(4) 0.2382(4) 0.068(2) Uani 1 1 d DU . .
H53 H 0.7058 1.1081 0.2481 0.081 Uiso 1 1 calc R . .
C54 C 0.6861(6) 1.0590(4) 0.1973(3) 0.065(2) Uani 1 1 d DU . .
C55 C 0.6678(6) 0.9912(4) 0.1825(3) 0.0551(19) Uani 1 1 d DU . .
H55 H 0.6650 0.9879 0.1541 0.066 Uiso 1 1 calc R . .
C56 C 0.6539(6) 0.9291(4) 0.2095(2) 0.0448(15) Uani 1 1 d DU . .
H56 H 0.6407 0.8834 0.1994 0.054 Uiso 1 1 calc R . .
C57 C 0.6999(8) 1.1274(5) 0.1675(5) 0.092(4) Uani 1 1 d U . .
H57A H 0.6390 1.1692 0.1706 0.138 Uiso 1 1 calc R . .
H57B H 0.7050 1.1117 0.1397 0.138 Uiso 1 1 calc R . .
H57C H 0.7646 1.1454 0.1730 0.138 Uiso 1 1 calc R . .
N61 N 1.0511(4) 0.6928(3) 0.12255(19) 0.0363(11) Uani 1 1 d U . .
C62 C 1.0899(6) 0.7259(4) 0.0877(2) 0.0403(14) Uani 1 1 d U . .
C63 C 1.1965(7) 0.7275(4) 0.0813(3) 0.0503(17) Uani 1 1 d U . .
H63 H 1.2225 0.7523 0.0571 0.060 Uiso 1 1 calc R . .
C64 C 1.2636(7) 0.6926(4) 0.1107(3) 0.0544(19) Uani 1 1 d U . .
H64 H 1.3373 0.6924 0.1066 0.065 Uiso 1 1 calc R . .
C65 C 1.2261(6) 0.6574(4) 0.1465(3) 0.0480(16) Uani 1 1 d U . .
H65 H 1.2730 0.6336 0.1669 0.058 Uiso 1 1 calc R . .
C66 C 1.1175(5) 0.6581(4) 0.1517(2) 0.0406(14) Uani 1 1 d U . .
H66 H 1.0901 0.6340 0.1758 0.049 Uiso 1 1 calc R . .
N71 N 0.9082(5) 0.7495(3) 0.06829(17) 0.0387(12) Uani 1 1 d U . .
C72 C 1.0106(6) 0.7559(3) 0.0569(2) 0.0410(14) Uani 1 1 d U . .
C73 C 1.0353(7) 0.7858(4) 0.0193(3) 0.0533(18) Uani 1 1 d U . .
H73 H 1.1066 0.7901 0.0120 0.064 Uiso 1 1 calc R . .
C74 C 0.9579(8) 0.8106(4) -0.0091(3) 0.059(2) Uani 1 1 d U . .
H74 H 0.9757 0.8321 -0.0354 0.070 Uiso 1 1 calc R . .
C75 C 0.8550(8) 0.8032(4) 0.0018(3) 0.0547(19) Uani 1 1 d U . .
H75 H 0.8004 0.8186 -0.0169 0.066 Uiso 1 1 calc R . .
C76 C 0.8341(7) 0.7724(4) 0.0410(2) 0.0449(16) Uani 1 1 d U . .
H76 H 0.7634 0.7673 0.0488 0.054 Uiso 1 1 calc R . .
N81 N 0.4436(5) 0.8424(3) 0.42478(18) 0.0402(13) Uani 1 1 d U . .
C82 C 0.3586(5) 0.8645(4) 0.4500(2) 0.0360(13) Uani 1 1 d U . .
C83 C 0.3669(6) 0.8591(4) 0.4916(2) 0.0430(15) Uani 1 1 d U . .
H83 H 0.3069 0.8760 0.5088 0.052 Uiso 1 1 calc R . .
C84 C 0.4635(6) 0.8288(4) 0.5078(2) 0.0466(16) Uani 1 1 d U . .
H84 H 0.4703 0.8245 0.5364 0.056 Uiso 1 1 calc R . .
C85 C 0.5497(7) 0.8050(5) 0.4824(2) 0.0517(19) Uani 1 1 d U . .
H85 H 0.6165 0.7833 0.4931 0.062 Uiso 1 1 calc R . .
C86 C 0.5366(6) 0.8134(5) 0.4409(2) 0.0510(19) Uani 1 1 d U . .
H86 H 0.5961 0.7980 0.4232 0.061 Uiso 1 1 calc R . .
N91 N 0.2601(4) 0.8875(3) 0.38893(18) 0.0343(11) Uani 1 1 d U . .
C92 C 0.2576(5) 0.8952(3) 0.4291(2) 0.0340(13) Uani 1 1 d U . .
C93 C 0.1690(5) 0.9321(4) 0.4488(2) 0.0372(13) Uani 1 1 d U . .
H93 H 0.1687 0.9371 0.4772 0.045 Uiso 1 1 calc R . .
C94 C 0.0792(6) 0.9623(4) 0.4275(2) 0.0428(15) Uani 1 1 d U . .
H94 H 0.0162 0.9866 0.4409 0.051 Uiso 1 1 calc R . .
C95 C 0.0840(6) 0.9560(4) 0.3860(2) 0.0401(14) Uani 1 1 d U . .
H95 H 0.0243 0.9771 0.3704 0.048 Uiso 1 1 calc R . .
C96 C 0.1757(6) 0.9191(4) 0.3674(2) 0.0391(14) Uani 1 1 d U . .
H96 H 0.1794 0.9159 0.3388 0.047 Uiso 1 1 calc R . .
Ag1' Ag 0.84093(4) 0.76427(2) 0.795483(16) 0.03572(10) Uani 1 1 d U . .
Pd1' Pd 0.87306(4) 0.85381(2) 0.650196(15) 0.03350(10) Uani 1 1 d U . .
Pd2' Pd 0.94706(4) 0.63063(2) 0.930320(14) 0.03039(9) Uani 1 1 d U . .
O1' O 0.9157(4) 0.9466(2) 0.71259(15) 0.0371(10) Uani 1 1 d U . .
O2' O 0.9072(3) 0.5461(2) 0.86346(13) 0.0310(9) Uani 1 1 d U . .
N1' N 0.8016(4) 0.8666(3) 0.70714(18) 0.0358(11) Uani 1 1 d U . .
N2' N 0.8635(4) 0.8773(3) 0.77145(18) 0.0347(11) Uani 1 1 d U . .
N3' N 0.8423(4) 0.6630(3) 0.88468(17) 0.0334(11) Uani 1 1 d U . .
N4' N 0.8413(4) 0.6455(3) 0.81558(16) 0.0296(10) Uani 1 1 d U . .
C1' C 1.0033(5) 0.7994(3) 0.6786(2) 0.0355(13) Uani 1 1 d U . .
C2' C 1.0548(5) 0.8321(3) 0.7061(2) 0.0357(13) Uani 1 1 d U . .
C3' C 1.1361(5) 0.7861(4) 0.7282(2) 0.0401(14) Uani 1 1 d U . .
H3' H 1.1693 0.8083 0.7478 0.048 Uiso 1 1 calc R . .
C4' C 1.1691(6) 0.7082(4) 0.7218(2) 0.0452(16) Uani 1 1 d U . .
H4' H 1.2242 0.6774 0.7370 0.054 Uiso 1 1 calc R . .
C5' C 1.1207(6) 0.6764(4) 0.6933(2) 0.0406(14) Uani 1 1 d U . .
H5' H 1.1449 0.6241 0.6878 0.049 Uiso 1 1 calc R . .
C6' C 1.0365(5) 0.7206(4) 0.6725(2) 0.0359(13) Uani 1 1 d U . .
H6' H 1.0011 0.6975 0.6539 0.043 Uiso 1 1 calc R . .
C7' C 0.8575(5) 0.8950(3) 0.7324(2) 0.0340(12) Uani 1 1 d U . .
C8' C 1.0287(6) 0.9163(4) 0.7131(2) 0.0400(15) Uani 1 1 d U . .
H8'1 H 1.0547 0.9239 0.7397 0.048 Uiso 1 1 calc R . .
H8'2 H 1.0658 0.9456 0.6918 0.048 Uiso 1 1 calc R . .
C11' C 0.7276(5) 0.8199(3) 0.7228(2) 0.0348(13) Uani 1 1 d DU . .
C12' C 0.6488(5) 0.8437(4) 0.7521(2) 0.0454(17) Uani 1 1 d DU . .
H12' H 0.6437 0.8927 0.7623 0.054 Uiso 1 1 calc R . .
C13' C 0.5782(6) 0.7970(4) 0.7664(3) 0.0502(18) Uani 1 1 d DU . .
H13' H 0.5240 0.8150 0.7859 0.060 Uiso 1 1 calc R . .
C14' C 0.5842(6) 0.7241(4) 0.7529(3) 0.0491(17) Uani 1 1 d DU . .
C15' C 0.6606(5) 0.7012(4) 0.7231(2) 0.0423(15) Uani 1 1 d DU . .
H15' H 0.6646 0.6524 0.7127 0.051 Uiso 1 1 calc R . .
C16' C 0.7314(5) 0.7478(3) 0.7080(2) 0.0390(14) Uani 1 1 d DU . .
H16' H 0.7831 0.7307 0.6875 0.047 Uiso 1 1 calc R . .
C17' C 0.5053(7) 0.6727(5) 0.7696(3) 0.064(2) Uani 1 1 d U . .
H17D H 0.4367 0.6922 0.7577 0.096 Uiso 1 1 calc R . .
H17E H 0.4974 0.6735 0.7992 0.096 Uiso 1 1 calc R . .
H17F H 0.5315 0.6198 0.7625 0.096 Uiso 1 1 calc R . .
C21' C 0.9063(5) 0.9236(3) 0.7966(2) 0.0360(13) Uani 1 1 d DU . .
C22' C 0.8693(6) 1.0029(4) 0.7957(2) 0.0438(16) Uani 1 1 d DU . .
H22' H 0.8180 1.0271 0.7770 0.053 Uiso 1 1 calc R . .
C23' C 0.9070(7) 1.0467(4) 0.8222(3) 0.055(2) Uani 1 1 d DU . .
H23' H 0.8808 1.1007 0.8211 0.066 Uiso 1 1 calc R . .
C24' C 0.9817(7) 1.0142(4) 0.8501(3) 0.057(2) Uani 1 1 d DU . .
C25' C 1.0197(6) 0.9353(5) 0.8503(2) 0.0494(16) Uani 1 1 d DU . .
H25' H 1.0721 0.9116 0.8688 0.059 Uiso 1 1 calc R . .
C26' C 0.9824(6) 0.8902(4) 0.8242(2) 0.0411(14) Uani 1 1 d DU . .
H26' H 1.0091 0.8363 0.8252 0.049 Uiso 1 1 calc R . .
C27' C 1.0234(10) 1.0631(7) 0.8782(3) 0.077(3) Uani 1 1 d U . .
H27D H 1.1004 1.0569 0.8740 0.116 Uiso 1 1 calc R . .
H27E H 1.0056 1.0466 0.9065 0.116 Uiso 1 1 calc R . .
H27F H 0.9913 1.1174 0.8723 0.116 Uiso 1 1 calc R . .
C31' C 1.0616(5) 0.6358(3) 0.8867(2) 0.0312(12) Uani 1 1 d U . .
C32' C 1.0788(5) 0.5906(3) 0.8537(2) 0.0314(12) Uani 1 1 d U . .
C33' C 1.1596(5) 0.6015(4) 0.8249(2) 0.0380(14) Uani 1 1 d U . .
H33' H 1.1700 0.5720 0.8020 0.046 Uiso 1 1 calc R . .
C34' C 1.2248(6) 0.6535(4) 0.8287(2) 0.0456(16) Uani 1 1 d U . .
H34' H 1.2812 0.6583 0.8093 0.055 Uiso 1 1 calc R . .
C35' C 1.2066(6) 0.6987(4) 0.8615(2) 0.0446(16) Uani 1 1 d U . .
H35' H 1.2500 0.7355 0.8644 0.054 Uiso 1 1 calc R . .
C36' C 1.1265(5) 0.6904(3) 0.8897(2) 0.0361(13) Uani 1 1 d U . .
H36' H 1.1144 0.7222 0.9117 0.043 Uiso 1 1 calc R . .
C37' C 0.8595(5) 0.6208(3) 0.8532(2) 0.0296(11) Uani 1 1 d U . .
C38' C 1.0153(5) 0.5293(3) 0.8474(2) 0.0319(12) Uani 1 1 d U . .
H38C H 1.0150 0.5235 0.8180 0.038 Uiso 1 1 calc R . .
H38D H 1.0505 0.4794 0.8606 0.038 Uiso 1 1 calc R . .
C41' C 0.7853(5) 0.7405(4) 0.8812(2) 0.0382(14) Uani 1 1 d DU . .
C42' C 0.6850(6) 0.7583(5) 0.8678(3) 0.084(4) Uani 1 1 d DU . .
H42' H 0.6517 0.7186 0.8600 0.101 Uiso 1 1 calc R . .
C43' C 0.6313(8) 0.8347(6) 0.8654(4) 0.103(5) Uani 1 1 d DU . .
H43' H 0.5622 0.8463 0.8552 0.124 Uiso 1 1 calc R . .
C44' C 0.6749(7) 0.8936(5) 0.8771(3) 0.061(2) Uani 1 1 d DU . .
C45' C 0.7750(6) 0.8741(4) 0.8903(2) 0.0480(17) Uani 1 1 d DU . .
H45' H 0.8079 0.9134 0.8987 0.058 Uiso 1 1 calc R . .
C46' C 0.8307(5) 0.7987(3) 0.8920(2) 0.0372(14) Uani 1 1 d DU . .
H46' H 0.9012 0.7877 0.9006 0.045 Uiso 1 1 calc R . .
C47' C 0.6133(10) 0.9755(6) 0.8750(4) 0.086(4) Uani 1 1 d U . .
H47D H 0.5815 0.9872 0.9020 0.129 Uiso 1 1 calc R . .
H47E H 0.5575 0.9810 0.8556 0.129 Uiso 1 1 calc R . .
H47F H 0.6611 1.0114 0.8661 0.129 Uiso 1 1 calc R . .
C51' C 0.8459(5) 0.5928(3) 0.78529(18) 0.0294(11) Uani 1 1 d DU . .
C52' C 0.7846(5) 0.5352(3) 0.7891(2) 0.0377(14) Uani 1 1 d DU . .
H52' H 0.7421 0.5285 0.8132 0.045 Uiso 1 1 calc R . .
C53' C 0.7852(6) 0.4876(4) 0.7580(2) 0.0395(14) Uani 1 1 d DU . .
H53' H 0.7434 0.4484 0.7611 0.047 Uiso 1 1 calc R . .
C54' C 0.8461(6) 0.4964(4) 0.7223(2) 0.0406(14) Uani 1 1 d DU . .
C55' C 0.9082(6) 0.5537(4) 0.7189(2) 0.0392(14) Uani 1 1 d DU . .
H55' H 0.9513 0.5603 0.6949 0.047 Uiso 1 1 calc R . .
C56' C 0.9076(5) 0.6006(4) 0.7500(2) 0.0356(13) Uani 1 1 d DU . .
H56' H 0.9504 0.6391 0.7471 0.043 Uiso 1 1 calc R . .
C57' C 0.8447(7) 0.4455(4) 0.6874(2) 0.0499(18) Uani 1 1 d U . .
H57D H 0.8049 0.4045 0.6964 0.075 Uiso 1 1 calc R . .
H57E H 0.9173 0.4225 0.6793 0.075 Uiso 1 1 calc R . .
H57F H 0.8109 0.4770 0.6642 0.075 Uiso 1 1 calc R . .
N61' N 0.7378(5) 0.9000(3) 0.6165(2) 0.0401(12) Uani 1 1 d U . .
C62' C 0.7560(6) 0.8960(4) 0.5756(2) 0.0441(15) Uani 1 1 d U . .
C63' C 0.6427(6) 0.9306(4) 0.6310(3) 0.0434(16) Uani 1 1 d U . .
H63' H 0.6311 0.9330 0.6595 0.052 Uiso 1 1 calc R . .
C64' C 0.5598(6) 0.9591(4) 0.6061(3) 0.0502(18) Uani 1 1 d U . .
H64' H 0.4922 0.9808 0.6173 0.060 Uiso 1 1 calc R . .
C65' C 0.5768(7) 0.9552(4) 0.5656(3) 0.0540(19) Uani 1 1 d U . .
H65' H 0.5207 0.9749 0.5481 0.065 Uiso 1 1 calc R . .
C66' C 0.6748(7) 0.9231(5) 0.5494(3) 0.0524(18) Uani 1 1 d U . .
H66' H 0.6864 0.9196 0.5209 0.063 Uiso 1 1 calc R . .
N71' N 0.9366(5) 0.8436(3) 0.59221(19) 0.0395(12) Uani 1 1 d U . .
C72' C 0.8650(6) 0.8646(4) 0.5626(2) 0.0432(14) Uani 1 1 d U . .
C73' C 0.8985(8) 0.8571(4) 0.5220(3) 0.0541(18) Uani 1 1 d U . .
H73' H 0.8489 0.8704 0.5013 0.065 Uiso 1 1 calc R . .
C74' C 1.0027(8) 0.8305(5) 0.5120(3) 0.061(2) Uani 1 1 d U . .
H74' H 1.0254 0.8256 0.4843 0.073 Uiso 1 1 calc R . .
C75' C 1.0748(8) 0.8110(5) 0.5419(3) 0.0563(19) Uani 1 1 d U . .
H75' H 1.1474 0.7921 0.5355 0.068 Uiso 1 1 calc R . .
C76' C 1.0385(6) 0.8195(4) 0.5812(2) 0.0424(15) Uani 1 1 d U . .
H76' H 1.0882 0.8078 0.6019 0.051 Uiso 1 1 calc R . .
N81' N 0.8341(5) 0.6244(4) 0.97883(18) 0.0421(13) Uani 1 1 d U . .
C82' C 0.8760(6) 0.5979(4) 1.0152(2) 0.0399(14) Uani 1 1 d U . .
C83' C 0.8096(6) 0.5861(5) 1.0494(2) 0.0490(18) Uani 1 1 d U . .
H83' H 0.8386 0.5661 1.0748 0.059 Uiso 1 1 calc R . .
C84' C 0.7016(7) 0.6038(6) 1.0458(3) 0.065(2) Uani 1 1 d U . .
H84' H 0.6559 0.5971 1.0691 0.078 Uiso 1 1 calc R . .
C85' C 0.6597(7) 0.6308(7) 1.0094(3) 0.074(3) Uani 1 1 d U . .
H85' H 0.5854 0.6433 1.0068 0.089 Uiso 1 1 calc R . .
C86' C 0.7301(6) 0.6396(6) 0.9758(2) 0.059(2) Uani 1 1 d U . .
H86' H 0.7021 0.6571 0.9500 0.071 Uiso 1 1 calc R . .
N91' N 1.0435(5) 0.6005(3) 0.97893(16) 0.0333(10) Uani 1 1 d U . .
C92' C 0.9917(5) 0.5858(3) 1.0152(2) 0.0334(12) Uani 1 1 d U . .
C93' C 1.0468(6) 0.5626(4) 1.0500(2) 0.0395(14) Uani 1 1 d U . .
H93' H 1.0103 0.5521 1.0751 0.047 Uiso 1 1 calc R . .
C94' C 1.1574(6) 0.5547(4) 1.0480(2) 0.0435(15) Uani 1 1 d U . .
H94' H 1.1966 0.5373 1.0715 0.052 Uiso 1 1 calc R . .
C95' C 1.2081(6) 0.5723(4) 1.0117(2) 0.0433(15) Uani 1 1 d U . .
H95' H 1.2825 0.5700 1.0100 0.052 Uiso 1 1 calc R . .
C96' C 1.1490(5) 0.5935(4) 0.9775(2) 0.0384(14) Uani 1 1 d U . .
H96' H 1.1846 0.6034 0.9521 0.046 Uiso 1 1 calc R . .
S1 S -0.2250(3) 1.0227(2) 0.41987(13) 0.0363(10) Uani 0.537(8) 1 d PDU A 1
O11 O -0.3342(10) 1.0573(11) 0.4220(6) 0.047(4) Uani 0.537(8) 1 d PDU A 1
O12 O -0.1752(15) 1.0132(14) 0.4575(4) 0.068(8) Uani 0.537(8) 1 d PDU A 1
O13 O -0.1653(7) 1.0518(5) 0.3865(3) 0.045(2) Uani 0.537(8) 1 d PD A 1
C101 C -0.2307(9) 0.9261(6) 0.4071(3) 0.048(3) Uani 0.537(8) 1 d PD A 1
F11 F -0.1319(10) 0.8858(7) 0.4000(5) 0.057(4) Uani 0.537(8) 1 d PDU A 1
F12 F -0.2837(13) 0.9297(10) 0.3727(4) 0.058(4) Uani 0.537(8) 1 d PDU A 1
F13 F -0.2820(8) 0.8882(6) 0.4367(3) 0.067(3) Uani 0.537(8) 1 d PD A 1
S1' S -0.2602(4) 0.9992(3) 0.43639(16) 0.0494(14) Uani 0.463(8) 1 d PDU A 2
O11' O -0.3327(19) 1.0683(13) 0.4274(9) 0.072(9) Uani 0.463(8) 1 d PDU A 2
O12' O -0.1674(11) 1.0088(11) 0.4546(5) 0.035(5) Uani 0.463(8) 1 d PDU A 2
O13' O -0.3078(12) 0.9392(9) 0.4559(4) 0.073(5) Uani 0.463(8) 1 d PD A 2
C10' C -0.2133(12) 0.9636(9) 0.3879(4) 0.068(6) Uani 0.463(8) 1 d PD A 2
F11' F -0.1437(19) 0.8966(12) 0.3959(9) 0.110(9) Uani 0.463(8) 1 d PDU A 2
F12' F -0.2928(16) 0.9495(17) 0.3671(6) 0.101(9) Uani 0.463(8) 1 d PDU A 2
F13' F -0.1696(10) 1.0160(9) 0.3635(4) 0.080(4) Uani 0.463(8) 1 d PD A 2
S2 S 1.3640(2) 0.74125(11) 0.97345(8) 0.0634(6) Uani 1 1 d D . .
O21 O 1.3807(15) 0.7829(9) 1.0095(4) 0.329(17) Uani 1 1 d D . .
O22 O 1.2598(6) 0.7693(6) 0.9641(4) 0.191(8) Uani 1 1 d D . .
O23 O 1.4049(6) 0.6651(4) 0.9819(5) 0.162(6) Uani 1 1 d D . .
C201 C 1.4542(12) 0.7863(6) 0.9399(3) 0.210(16) Uani 1 1 d D . .
F21 F 1.4366(8) 0.7489(6) 0.9082(5) 0.216(8) Uani 1 1 d D . .
F22 F 1.4172(10) 0.8643(4) 0.9400(5) 0.308(13) Uani 1 1 d D . .
F23 F 1.5475(7) 0.7763(5) 0.9591(5) 0.287(13) Uani 1 1 d D . .
C901 C 0.4895(7) 0.4492(5) 1.0809(3) 0.041(2) Uiso 0.710(7) 1 d PDU B 1
H901 H 0.5020 0.4022 1.0653 0.049 Uiso 0.710(7) 1 calc PR B 1
Cl1 Cl 0.5981(3) 0.44312(18) 1.11092(13) 0.0742(13) Uani 0.710(7) 1 d PDU B 1
Cl2 Cl 0.3745(3) 0.4474(4) 1.11176(13) 0.0876(16) Uani 0.710(7) 1 d PDU B 1
Cl3 Cl 0.4717(4) 0.5293(3) 1.0457(2) 0.108(2) Uani 0.710(7) 1 d PDU B 1
C907 C 0.4846(13) 0.4548(9) 1.0972(5) 0.040(5) Uiso 0.290(7) 1 d PDU B 2
H907 H 0.5418 0.4188 1.0831 0.048 Uiso 0.290(7) 1 calc PR B 2
Cl1' Cl 0.5248(13) 0.4758(9) 1.1442(5) 0.127(5) Uiso 0.290(7) 1 d PD B 2
Cl2' Cl 0.4538(5) 0.5448(3) 1.06826(19) 0.0345(15) Uiso 0.290(7) 1 d PDU B 2
Cl3' Cl 0.3706(6) 0.4135(4) 1.1077(2) 0.0361(16) Uiso 0.290(7) 1 d PDU B 2
C902 C 1.4228(7) 0.7928(6) 0.6310(3) 0.073(3) Uiso 1 1 d D . .
H902 H 1.4028 0.8401 0.6121 0.088 Uiso 1 1 calc R . .
Cl4 Cl 1.5502(2) 0.74707(14) 0.61591(8) 0.0737(6) Uani 1 1 d DU . .
Cl5 Cl 1.4216(3) 0.8216(3) 0.68017(11) 0.1164(13) Uani 1 1 d DU . .
Cl6 Cl 1.3313(3) 0.7324(2) 0.62694(16) 0.1269(15) Uani 1 1 d DU . .
C903 C 0.2908(9) 0.6816(6) 0.4167(3) 0.093(4) Uiso 1 1 d D . .
H903 H 0.3261 0.7242 0.4039 0.112 Uiso 1 1 calc R . .
Cl7 Cl 0.3210(8) 0.6654(3) 0.46739(14) 0.221(4) Uani 1 1 d DU . .
Cl8 Cl 0.1526(4) 0.7095(2) 0.4114(2) 0.167(3) Uani 1 1 d DU . .
Cl9 Cl 0.3374(3) 0.59954(16) 0.39136(10) 0.0906(9) Uani 1 1 d DU . .
C904 C 0.8783(9) 0.5992(6) 0.5665(4) 0.098(4) Uiso 1 1 d D . .
H904 H 0.8341 0.6216 0.5431 0.117 Uiso 1 1 calc R . .
Cl10 Cl 1.0035(5) 0.6256(3) 0.55993(19) 0.180(3) Uani 1 1 d DU . .
Cl11 Cl 0.8160(5) 0.6337(3) 0.61278(16) 0.176(3) Uani 1 1 d DU . .
Cl12 Cl 0.8967(3) 0.49669(19) 0.57009(12) 0.1066(11) Uani 1 1 d DU . .
C905 C 0.7339(12) 1.0429(11) 0.9970(4) 0.103(7) Uiso 0.664(7) 1 d PD C 1
H905 H 0.6962 1.0964 1.0016 0.124 Uiso 0.664(7) 1 calc PR C 1
Cl13 Cl 0.6406(5) 0.9842(4) 0.9944(2) 0.126(3) Uani 0.664(7) 1 d PDU C 1
Cl14 Cl 0.8080(7) 1.0452(5) 0.9513(3) 0.170(5) Uani 0.664(7) 1 d PDU C 1
Cl15 Cl 0.8124(7) 1.0064(5) 1.0389(3) 0.161(4) Uani 0.664(7) 1 d PDU C 1
C906 C 0.786(3) 1.0356(17) 1.0068(10) 0.060(7) Uiso 0.336(7) 1 d P C 2
H906 H 0.7582 1.0914 1.0103 0.072 Uiso 0.336(7) 1 calc PR C 2
Cl16 Cl 0.9228(7) 1.0190(4) 1.0098(3) 0.082(3) Uani 0.336(7) 1 d PU . 2
Cl17 Cl 0.7339(9) 0.9785(5) 1.0494(4) 0.097(4) Uani 0.336(7) 1 d PU C 2
Cl18 Cl 0.7522(15) 1.0167(8) 0.9641(4) 0.123(6) Uani 0.336(7) 1 d PU C 2
C911 C 0.5954(15) 0.5914(11) 0.5377(6) 0.143(7) Uiso 1 1 d D . .
H91A H 0.5427 0.5577 0.5402 0.214 Uiso 1 1 calc R . .
H91B H 0.5599 0.6448 0.5405 0.214 Uiso 1 1 calc R . .
H91C H 0.6460 0.5753 0.5591 0.214 Uiso 1 1 calc R . .
C912 C 0.6527(12) 0.5858(9) 0.4970(5) 0.110(5) Uiso 1 1 d D . .
H91D H 0.6892 0.5322 0.4937 0.133 Uiso 1 1 calc R . .
H91E H 0.6027 0.6021 0.4750 0.133 Uiso 1 1 calc R . .
O913 O 0.7293(7) 0.6373(5) 0.4958(3) 0.094(2) Uiso 1 1 d D . .
C914 C 0.7883(13) 0.6400(9) 0.4562(5) 0.115(5) Uiso 1 1 d D . .
H91F H 0.7390 0.6585 0.4341 0.137 Uiso 1 1 calc R . .
H91G H 0.8274 0.5879 0.4508 0.137 Uiso 1 1 calc R . .
C915 C 0.8633(12) 0.6937(8) 0.4580(5) 0.107(4) Uiso 1 1 d D . .
H91H H 0.9028 0.6977 0.4318 0.161 Uiso 1 1 calc R . .
H91I H 0.9126 0.6742 0.4795 0.161 Uiso 1 1 calc R . .
H91J H 0.8238 0.7448 0.4638 0.161 Uiso 1 1 calc R . .


_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
Ag1 N4 2.121(5) . ?
Ag1 N2 2.128(4) . ?
Pd1 C1 2.014(7) . ?
Pd1 N1 2.044(5) . ?
Pd1 N71 2.070(5) . ?
Pd1 N61 2.115(5) . ?
Pd2 C31 2.009(6) . ?
Pd2 N91 2.045(5) . ?
Pd2 N3 2.054(6) . ?
Pd2 N81 2.117(6) . ?
O1 C7 1.368(7) . ?
O1 C8 1.439(8) . ?
O2 C37 1.390(7) . ?
O2 C38 1.456(9) . ?
N1 C7 1.341(8) . ?
N1 C11 1.422(8) . ?
N2 C7 1.292(8) . ?
N2 C21 1.418(8) . ?
N3 C37 1.322(10) . ?
N3 C41 1.416(8) . ?
N4 C37 1.310(9) . ?
N4 C51 1.415(10) . ?
C1 C6 1.404(9) . ?
C1 C2 1.411(10) . ?
C2 C3 1.394(10) . ?
C2 C8 1.513(9) . ?
C3 C4 1.380(11) . ?
C4 C5 1.368(12) . ?
C5 C6 1.395(11) . ?
C11 C12 1.379(9) . ?
C11 C16 1.393(8) . ?
C12 C13 1.405(9) . ?
C13 C14 1.403(9) . ?
C14 C15 1.387(9) . ?
C14 C17 1.499(10) . ?
C15 C16 1.404(9) . ?
C21 C22 1.403(7) . ?
C21 C26 1.406(8) . ?
C22 C23 1.388(9) . ?
C23 C24 1.377(8) . ?
C24 C25 1.404(8) . ?
C24 C27 1.503(10) . ?
C25 C26 1.395(9) . ?
C31 C36 1.400(10) . ?
C31 C32 1.406(10) . ?
C32 C33 1.400(10) . ?
C32 C38 1.494(10) . ?
C33 C34 1.386(11) . ?
C34 C35 1.386(11) . ?
C35 C36 1.376(10) . ?
C41 C42 1.391(9) . ?
C41 C46 1.395(10) . ?
C42 C43 1.398(9) . ?
C43 C44 1.380(11) . ?
C44 C45 1.390(11) . ?
C44 C47 1.516(10) . ?
C45 C46 1.387(9) . ?
C51 C52 1.400(9) . ?
C51 C56 1.401(10) . ?
C52 C53 1.373(12) . ?
C53 C54 1.367(12) . ?
C54 C55 1.403(11) . ?
C54 C57 1.521(12) . ?
C55 C56 1.382(10) . ?
N61 C62 1.353(9) . ?
N61 C66 1.355(10) . ?
C62 C63 1.383(10) . ?
C62 C72 1.482(11) . ?
C63 C64 1.367(13) . ?
C64 C65 1.389(12) . ?
C65 C66 1.398(10) . ?
N71 C76 1.337(10) . ?
N71 C72 1.372(10) . ?
C72 C73 1.351(11) . ?
C73 C74 1.395(14) . ?
C74 C75 1.379(13) . ?
C75 C76 1.391(11) . ?
N81 C86 1.335(9) . ?
N81 C82 1.354(9) . ?
C82 C83 1.379(10) . ?
C82 C92 1.499(9) . ?
C83 C84 1.380(11) . ?
C84 C85 1.374(12) . ?
C85 C86 1.386(11) . ?
N91 C96 1.342(9) . ?
N91 C92 1.346(9) . ?
C92 C93 1.365(9) . ?
C93 C94 1.388(10) . ?
C94 C95 1.383(10) . ?
C95 C96 1.378(10) . ?
Ag1' N4' 2.146(5) . ?
Ag1' N2' 2.150(5) . ?
Pd1' C1' 2.014(7) . ?
Pd1' N71' 2.047(6) . ?
Pd1' N1' 2.056(6) . ?
Pd1' N61' 2.119(6) . ?
Pd2' C31' 2.007(6) . ?
Pd2' N3' 2.059(5) . ?
Pd2' N91' 2.064(6) . ?
Pd2' N81' 2.107(6) . ?
O1' C7' 1.382(8) . ?
O1' C8' 1.455(8) . ?
O2' C37' 1.370(7) . ?
O2' C38' 1.446(7) . ?
N1' C7' 1.326(9) . ?
N1' C11' 1.421(9) . ?
N2' C7' 1.306(9) . ?
N2' C21' 1.421(9) . ?
N3' C37' 1.320(8) . ?
N3' C41' 1.427(8) . ?
N4' C37' 1.302(8) . ?
N4' C51' 1.422(8) . ?
C1' C2' 1.386(10) . ?
C1' C6' 1.410(9) . ?
C2' C3' 1.401(10) . ?
C2' C8' 1.500(9) . ?
C3' C4' 1.397(10) . ?
C4' C5' 1.378(11) . ?
C5' C6' 1.395(10) . ?
C11' C12' 1.391(9) . ?
C11' C16' 1.401(8) . ?
C12' C13' 1.375(10) . ?
C13' C14' 1.392(9) . ?
C14' C15' 1.380(9) . ?
C14' C17' 1.533(10) . ?
C15' C16' 1.383(9) . ?
C21' C22' 1.394(8) . ?
C21' C26' 1.395(9) . ?
C22' C23' 1.387(10) . ?
C23' C24' 1.384(11) . ?
C24' C25' 1.390(10) . ?
C24' C27' 1.514(12) . ?
C25' C26' 1.392(10) . ?
C31' C32' 1.394(9) . ?
C31' C36' 1.406(9) . ?
C32' C33' 1.396(9) . ?
C32' C38' 1.513(9) . ?
C33' C34' 1.377(10) . ?
C34' C35' 1.389(11) . ?
C35' C36' 1.366(10) . ?
C41' C46' 1.360(9) . ?
C41' C42' 1.366(9) . ?
C42' C43' 1.398(10) . ?
C43' C44' 1.370(11) . ?
C44' C45' 1.360(10) . ?
C44' C47' 1.515(10) . ?
C45' C46' 1.390(8) . ?
C51' C56' 1.382(8) . ?
C51' C52' 1.396(8) . ?
C52' C53' 1.387(9) . ?
C53' C54' 1.387(9) . ?
C54' C55' 1.400(9) . ?
C54' C57' 1.532(10) . ?
C55' C56' 1.378(9) . ?
N61' C63' 1.322(9) . ?
N61' C62' 1.365(10) . ?
C62' C66' 1.387(11) . ?
C62' C72' 1.464(11) . ?
C63' C64' 1.380(10) . ?
C64' C65' 1.349(13) . ?
C65' C66' 1.382(13) . ?
N71' C76' 1.340(9) . ?
N71' C72' 1.366(10) . ?
C72' C73' 1.395(12) . ?
C73' C74' 1.368(13) . ?
C74' C75' 1.378(14) . ?
C75' C76' 1.364(12) . ?
N81' C86' 1.325(10) . ?
N81' C82' 1.356(10) . ?
C82' C83' 1.401(10) . ?
C82' C92' 1.466(10) . ?
C83' C84' 1.378(12) . ?
C84' C85' 1.361(14) . ?
C85' C86' 1.407(11) . ?
N91' C96' 1.341(9) . ?
N91' C92' 1.364(9) . ?
C92' C93' 1.379(10) . ?
C93' C94' 1.404(11) . ?
C94' C95' 1.367(11) . ?
C95' C96' 1.388(10) . ?
S1 O12 1.417(12) . ?
S1 O13 1.419(9) . ?
S1 O11 1.426(11) . ?
S1 C101 1.814(11) . ?
C101 F13 1.346(11) . ?
C101 F12 1.355(12) . ?
C101 F11 1.356(12) . ?
S1' O13' 1.413(11) . ?
S1' O11' 1.413(13) . ?
S1' O12' 1.417(10) . ?
S1' C10' 1.803(13) . ?
C10' F12' 1.343(13) . ?
C10' F13' 1.353(13) . ?
C10' F11' 1.362(13) . ?
S2 O23 1.363(7) . ?
S2 O22 1.385(9) . ?
S2 O21 1.506(12) . ?
S2 C201 1.802(13) . ?
C201 F21 1.345(11) . ?
C201 F23 1.370(13) . ?
C201 F22 1.375(10) . ?
C901 Cl3 1.741(9) . ?
C901 Cl1 1.749(9) . ?
C901 Cl2 1.750(9) . ?
C907 Cl3' 1.763(13) . ?
C907 Cl1' 1.764(13) . ?
C907 Cl2' 1.773(13) . ?
C902 Cl5 1.747(9) . ?
C902 Cl4 1.752(9) . ?
C902 Cl6 1.754(9) . ?
C903 Cl7 1.732(10) . ?
C903 Cl9 1.734(10) . ?
C903 Cl8 1.772(10) . ?
C904 Cl10 1.758(10) . ?
C904 Cl12 1.780(10) . ?
C904 Cl11 1.785(10) . ?
C905 Cl14 1.737(13) . ?
C905 Cl13 1.741(12) . ?
C905 Cl15 1.768(13) . ?
C906 Cl18 1.59(3) . ?
C906 Cl16 1.74(3) . ?
C906 Cl17 1.82(3) . ?
Cl16 Cl16 2.062(17) 2_777 ?
C911 C912 1.497(17) . ?
C912 O913 1.462(14) . ?
O913 C914 1.476(14) . ?
C914 C915 1.486(16) . ?

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
N4 Ag1 N2 167.5(2) . . ?
C1 Pd1 N1 88.7(2) . . ?
C1 Pd1 N71 96.5(3) . . ?
N1 Pd1 N71 171.9(2) . . ?
C1 Pd1 N61 173.1(2) . . ?
N1 Pd1 N61 95.7(2) . . ?
N71 Pd1 N61 78.5(2) . . ?
C31 Pd2 N91 97.9(2) . . ?
C31 Pd2 N3 86.4(3) . . ?
N91 Pd2 N3 168.8(2) . . ?
C31 Pd2 N81 171.3(3) . . ?
N91 Pd2 N81 79.7(2) . . ?
N3 Pd2 N81 97.5(2) . . ?
C7 O1 C8 112.9(4) . . ?
C37 O2 C38 112.0(5) . . ?
C7 N1 C11 118.2(5) . . ?
C7 N1 Pd1 117.3(4) . . ?
C11 N1 Pd1 116.5(4) . . ?
C7 N2 C21 123.2(5) . . ?
C7 N2 Ag1 120.8(4) . . ?
C21 N2 Ag1 114.5(4) . . ?
C37 N3 C41 121.9(6) . . ?
C37 N3 Pd2 112.6(4) . . ?
C41 N3 Pd2 123.4(5) . . ?
C37 N4 C51 119.9(5) . . ?
C37 N4 Ag1 120.1(4) . . ?
C51 N4 Ag1 117.4(4) . . ?
C6 C1 C2 118.0(6) . . ?
C6 C1 Pd1 114.8(5) . . ?
C2 C1 Pd1 127.0(5) . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 C8 116.5(7) . . ?
C1 C2 C8 123.9(6) . . ?
C4 C3 C2 120.9(8) . . ?
C5 C4 C3 120.3(7) . . ?
C4 C5 C6 120.0(7) . . ?
C5 C6 C1 121.0(7) . . ?
N2 C7 N1 126.4(6) . . ?
N2 C7 O1 122.1(6) . . ?
N1 C7 O1 111.4(5) . . ?
O1 C8 C2 114.4(5) . . ?
C12 C11 C16 119.1(6) . . ?
C12 C11 N1 120.6(5) . . ?
C16 C11 N1 120.3(6) . . ?
C11 C12 C13 121.0(6) . . ?
C14 C13 C12 120.4(7) . . ?
C15 C14 C13 118.1(7) . . ?
C15 C14 C17 120.9(6) . . ?
C13 C14 C17 121.0(7) . . ?
C14 C15 C16 121.4(6) . . ?
C11 C16 C15 120.1(6) . . ?
C22 C21 C26 118.7(6) . . ?
C22 C21 N2 122.1(5) . . ?
C26 C21 N2 118.9(5) . . ?
C23 C22 C21 119.6(6) . . ?
C24 C23 C22 122.7(6) . . ?
C23 C24 C25 117.7(6) . . ?
C23 C24 C27 121.8(6) . . ?
C25 C24 C27 120.4(6) . . ?
C26 C25 C24 121.0(6) . . ?
C25 C26 C21 120.2(6) . . ?
C36 C31 C32 118.6(6) . . ?
C36 C31 Pd2 119.2(5) . . ?
C32 C31 Pd2 122.0(5) . . ?
C33 C32 C31 119.6(7) . . ?
C33 C32 C38 119.2(7) . . ?
C31 C32 C38 121.2(6) . . ?
C34 C33 C32 120.9(7) . . ?
C35 C34 C33 119.0(7) . . ?
C36 C35 C34 121.0(7) . . ?
C35 C36 C31 120.8(7) . . ?
N4 C37 N3 128.1(6) . . ?
N4 C37 O2 119.7(7) . . ?
N3 C37 O2 112.2(6) . . ?
O2 C38 C32 113.3(6) . . ?
C42 C41 C46 118.6(7) . . ?
C42 C41 N3 122.1(7) . . ?
C46 C41 N3 119.2(6) . . ?
C41 C42 C43 120.3(8) . . ?
C44 C43 C42 121.4(8) . . ?
C43 C44 C45 117.8(7) . . ?
C43 C44 C47 121.6(8) . . ?
C45 C44 C47 120.6(9) . . ?
C46 C45 C44 121.8(8) . . ?
C45 C46 C41 120.0(7) . . ?
C52 C51 C56 118.1(8) . . ?
C52 C51 N4 121.9(7) . . ?
C56 C51 N4 120.0(5) . . ?
C53 C52 C51 120.7(9) . . ?
C54 C53 C52 121.0(8) . . ?
C53 C54 C55 119.7(8) . . ?
C53 C54 C57 121.0(9) . . ?
C55 C54 C57 119.3(10) . . ?
C56 C55 C54 119.6(8) . . ?
C55 C56 C51 120.8(7) . . ?
C62 N61 C66 120.1(6) . . ?
C62 N61 Pd1 114.7(5) . . ?
C66 N61 Pd1 125.0(5) . . ?
N61 C62 C63 121.6(8) . . ?
N61 C62 C72 114.9(6) . . ?
C63 C62 C72 123.4(7) . . ?
C64 C63 C62 118.3(8) . . ?
C63 C64 C65 121.2(8) . . ?
C64 C65 C66 118.2(8) . . ?
N61 C66 C65 120.5(7) . . ?
C76 N71 C72 118.3(6) . . ?
C76 N71 Pd1 126.5(5) . . ?
C72 N71 Pd1 115.2(5) . . ?
C73 C72 N71 120.7(8) . . ?
C73 C72 C62 123.5(7) . . ?
N71 C72 C62 115.7(6) . . ?
C72 C73 C74 121.0(8) . . ?
C75 C74 C73 118.8(8) . . ?
C74 C75 C76 117.6(9) . . ?
N71 C76 C75 123.5(8) . . ?
C86 N81 C82 118.7(6) . . ?
C86 N81 Pd2 127.3(5) . . ?
C82 N81 Pd2 113.4(5) . . ?
N81 C82 C83 121.4(6) . . ?
N81 C82 C92 114.8(6) . . ?
C83 C82 C92 123.9(6) . . ?
C82 C83 C84 119.2(7) . . ?
C85 C84 C83 119.7(7) . . ?
C84 C85 C86 118.2(7) . . ?
N81 C86 C85 122.7(7) . . ?
C96 N91 C92 119.9(6) . . ?
C96 N91 Pd2 123.6(5) . . ?
C92 N91 Pd2 115.4(4) . . ?
N91 C92 C93 121.2(6) . . ?
N91 C92 C82 116.2(6) . . ?
C93 C92 C82 122.6(6) . . ?
C92 C93 C94 119.9(7) . . ?
C95 C94 C93 118.2(6) . . ?
C96 C95 C94 119.6(7) . . ?
N91 C96 C95 121.1(7) . . ?
N4' Ag1' N2' 171.5(2) . . ?
C1' Pd1' N71' 96.4(3) . . ?
C1' Pd1' N1' 86.7(3) . . ?
N71' Pd1' N1' 177.0(2) . . ?
C1' Pd1' N61' 173.6(2) . . ?
N71' Pd1' N61' 79.8(3) . . ?
N1' Pd1' N61' 97.2(2) . . ?
C31' Pd2' N3' 86.3(2) . . ?
C31' Pd2' N91' 97.5(2) . . ?
N3' Pd2' N91' 176.0(2) . . ?
C31' Pd2' N81' 176.4(3) . . ?
N3' Pd2' N81' 97.2(2) . . ?
N91' Pd2' N81' 79.0(2) . . ?
C7' O1' C8' 111.6(5) . . ?
C37' O2' C38' 112.3(4) . . ?
C7' N1' C11' 119.9(6) . . ?
C7' N1' Pd1' 113.9(5) . . ?
C11' N1' Pd1' 120.8(4) . . ?
C7' N2' C21' 121.2(5) . . ?
C7' N2' Ag1' 118.5(4) . . ?
C21' N2' Ag1' 118.9(4) . . ?
C37' N3' C41' 121.6(6) . . ?
C37' N3' Pd2' 115.6(4) . . ?
C41' N3' Pd2' 118.5(4) . . ?
C37' N4' C51' 120.8(5) . . ?
C37' N4' Ag1' 120.1(4) . . ?
C51' N4' Ag1' 117.6(4) . . ?
C2' C1' C6' 119.0(6) . . ?
C2' C1' Pd1' 124.5(5) . . ?
C6' C1' Pd1' 116.2(5) . . ?
C1' C2' C3' 119.7(6) . . ?
C1' C2' C8' 122.8(6) . . ?
C3' C2' C8' 117.5(6) . . ?
C4' C3' C2' 121.0(7) . . ?
C5' C4' C3' 119.2(7) . . ?
C4' C5' C6' 120.3(6) . . ?
C5' C6' C1' 120.6(7) . . ?
N2' C7' N1' 126.9(6) . . ?
N2' C7' O1' 120.6(6) . . ?
N1' C7' O1' 112.4(6) . . ?
O1' C8' C2' 112.3(5) . . ?
C12' C11' C16' 117.9(6) . . ?
C12' C11' N1' 122.5(5) . . ?
C16' C11' N1' 119.6(6) . . ?
C13' C12' C11' 120.8(6) . . ?
C12' C13' C14' 121.5(7) . . ?
C15' C14' C13' 117.7(7) . . ?
C15' C14' C17' 121.7(7) . . ?
C13' C14' C17' 120.6(7) . . ?
C14' C15' C16' 121.5(6) . . ?
C15' C16' C11' 120.5(6) . . ?
C22' C21' C26' 118.3(7) . . ?
C22' C21' N2' 120.9(6) . . ?
C26' C21' N2' 120.7(5) . . ?
C23' C22' C21' 120.3(7) . . ?
C24' C23' C22' 121.9(7) . . ?
C23' C24' C25' 117.5(8) . . ?
C23' C24' C27' 121.3(8) . . ?
C25' C24' C27' 121.2(8) . . ?
C24' C25' C26' 121.4(7) . . ?
C25' C26' C21' 120.5(6) . . ?
C32' C31' C36' 118.7(6) . . ?
C32' C31' Pd2' 124.4(5) . . ?
C36' C31' Pd2' 116.8(5) . . ?
C31' C32' C33' 118.6(6) . . ?
C31' C32' C38' 123.7(6) . . ?
C33' C32' C38' 117.6(6) . . ?
C34' C33' C32' 122.2(7) . . ?
C33' C34' C35' 118.7(7) . . ?
C36' C35' C34' 120.3(6) . . ?
C35' C36' C31' 121.4(6) . . ?
N4' C37' N3' 126.0(5) . . ?
N4' C37' O2' 121.2(5) . . ?
N3' C37' O2' 112.7(6) . . ?
O2' C38' C32' 113.7(5) . . ?
C46' C41' C42' 118.4(6) . . ?
C46' C41' N3' 119.9(6) . . ?
C42' C41' N3' 121.7(6) . . ?
C41' C42' C43' 120.0(8) . . ?
C44' C43' C42' 122.1(8) . . ?
C45' C44' C43' 116.4(7) . . ?
C45' C44' C47' 122.9(8) . . ?
C43' C44' C47' 120.7(8) . . ?
C44' C45' C46' 122.3(7) . . ?
C41' C46' C45' 120.7(7) . . ?
C56' C51' C52' 118.3(6) . . ?
C56' C51' N4' 120.0(5) . . ?
C52' C51' N4' 121.7(5) . . ?
C53' C52' C51' 120.6(6) . . ?
C54' C53' C52' 120.9(6) . . ?
C53' C54' C55' 118.3(6) . . ?
C53' C54' C57' 121.1(6) . . ?
C55' C54' C57' 120.6(6) . . ?
C56' C55' C54' 120.6(6) . . ?
C55' C56' C51' 121.4(6) . . ?
C63' N61' C62' 119.5(6) . . ?
C63' N61' Pd1' 127.3(5) . . ?
C62' N61' Pd1' 113.2(5) . . ?
N61' C62' C66' 120.2(8) . . ?
N61' C62' C72' 115.2(6) . . ?
C66' C62' C72' 124.6(8) . . ?
N61' C63' C64' 122.5(8) . . ?
C65' C64' C63' 118.5(8) . . ?
C64' C65' C66' 120.8(8) . . ?
C65' C66' C62' 118.6(8) . . ?
C76' N71' C72' 118.8(7) . . ?
C76' N71' Pd1' 126.9(5) . . ?
C72' N71' Pd1' 114.3(5) . . ?
N71' C72' C73' 119.4(8) . . ?
N71' C72' C62' 117.3(7) . . ?
C73' C72' C62' 123.3(7) . . ?
C74' C73' C72' 120.1(9) . . ?
C73' C74' C75' 120.1(9) . . ?
C76' C75' C74' 117.7(9) . . ?
N71' C76' C75' 123.8(8) . . ?
C86' N81' C82' 119.9(7) . . ?
C86' N81' Pd2' 125.7(5) . . ?
C82' N81' Pd2' 114.3(5) . . ?
N81' C82' C83' 120.1(7) . . ?
N81' C82' C92' 115.1(6) . . ?
C83' C82' C92' 124.7(7) . . ?
C84' C83' C82' 119.1(8) . . ?
C85' C84' C83' 120.7(8) . . ?
C84' C85' C86' 117.8(9) . . ?
N81' C86' C85' 122.3(8) . . ?
C96' N91' C92' 119.1(6) . . ?
C96' N91' Pd2' 126.2(5) . . ?
C92' N91' Pd2' 114.6(5) . . ?
N91' C92' C93' 120.7(6) . . ?
N91' C92' C82' 116.6(6) . . ?
C93' C92' C82' 122.7(6) . . ?
C92' C93' C94' 119.5(7) . . ?
C95' C94' C93' 119.2(7) . . ?
C94' C95' C96' 118.8(7) . . ?
N91' C96' C95' 122.6(7) . . ?
O12 S1 O13 114.5(9) . . ?
O12 S1 O11 114.5(9) . . ?
O13 S1 O11 114.9(8) . . ?
O12 S1 C101 105.9(10) . . ?
O13 S1 C101 103.3(6) . . ?
O11 S1 C101 101.8(10) . . ?
F13 C101 F12 107.4(10) . . ?
F13 C101 F11 110.0(10) . . ?
F12 C101 F11 107.4(10) . . ?
F13 C101 S1 111.4(9) . . ?
F12 C101 S1 110.0(10) . . ?
F11 C101 S1 110.4(9) . . ?
O13' S1' O11' 113.6(15) . . ?
O13' S1' O12' 113.8(10) . . ?
O11' S1' O12' 114.8(15) . . ?
O13' S1' C10' 103.1(9) . . ?
O11' S1' C10' 105.7(13) . . ?
O12' S1' C10' 104.3(9) . . ?
F12' C10' F13' 105.0(16) . . ?
F12' C10' F11' 109.3(17) . . ?
F13' C10' F11' 112.4(17) . . ?
F12' C10' S1' 111.6(12) . . ?
F13' C10' S1' 111.9(11) . . ?
F11' C10' S1' 106.7(14) . . ?
O23 S2 O22 124.0(7) . . ?
O23 S2 O21 107.4(9) . . ?
O22 S2 O21 104.7(9) . . ?
O23 S2 C201 110.2(5) . . ?
O22 S2 C201 111.6(6) . . ?
O21 S2 C201 94.3(8) . . ?
F21 C201 F23 125.8(13) . . ?
F21 C201 F22 119.6(13) . . ?
F23 C201 F22 103.1(12) . . ?
F21 C201 S2 92.9(10) . . ?
F23 C201 S2 107.0(8) . . ?
F22 C201 S2 105.6(8) . . ?
Cl3 C901 Cl1 113.8(5) . . ?
Cl3 C901 Cl2 110.3(5) . . ?
Cl1 C901 Cl2 110.1(6) . . ?
Cl3' C907 Cl1' 106.7(11) . . ?
Cl3' C907 Cl2' 110.7(9) . . ?
Cl1' C907 Cl2' 105.7(10) . . ?
Cl5 C902 Cl4 110.3(5) . . ?
Cl5 C902 Cl6 111.9(6) . . ?
Cl4 C902 Cl6 110.4(5) . . ?
Cl7 C903 Cl9 110.5(6) . . ?
Cl7 C903 Cl8 111.2(7) . . ?
Cl9 C903 Cl8 109.5(6) . . ?
Cl10 C904 Cl12 108.1(6) . . ?
Cl10 C904 Cl11 108.8(7) . . ?
Cl12 C904 Cl11 109.2(6) . . ?
Cl14 C905 Cl13 109.4(9) . . ?
Cl14 C905 Cl15 112.5(11) . . ?
Cl13 C905 Cl15 108.1(9) . . ?
Cl18 C906 Cl16 111.7(19) . . ?
Cl18 C906 Cl17 113(2) . . ?
Cl16 C906 Cl17 107.3(19) . . ?
C906 Cl16 Cl16 155.4(14) . 2_777 ?
O913 C912 C911 106.0(12) . . ?
C912 O913 C914 111.5(11) . . ?
O913 C914 C915 107.3(12) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        72.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.639
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.138
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bunts_5
_database_code_depnum_ccdc_archive 'CCDC 1424210'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H18 Cl2 N2 O Pd'
_chemical_formula_weight         467.65

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   9.132(2)
_cell_length_b                   11.578(2)
_cell_length_c                   17.024(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.879(8)
_cell_angle_gamma                90.00
_cell_volume                     1798.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.94

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   TWINABS

_exptl_special_details           
;
  The crystal was non-merohedrally twinned by 180 degree rotation about the
  a axis. Because of the special handling of twinned crystals, the 
numbers of
  reflections should be treated with caution. The scale factor refined to
  0.495(1).
;

_diffrn_ambient_temperature      133(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 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5343
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         30.54
_reflns_number_total             5452
_reflns_number_gt                5014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_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)+(0.0357P)²+2.7126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5452
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.54353(3) 0.30492(2) 0.597125(15) 0.02227(6) Uani 1 1 d . . .
C1 C 0.7319(3) 0.3062(3) 0.65831(19) 0.0250(6) Uani 1 1 d . . .
C2 C 0.8310(4) 0.2132(3) 0.65262(19) 0.0253(7) Uani 1 1 d . . .
C3 C 0.9727(4) 0.2233(3) 0.68513(19) 0.0291(7) Uani 1 1 d . . .
H3 H 1.0394 0.1609 0.6805 0.035 Uiso 1 1 calc R . .
C4 C 1.0173(4) 0.3222(4) 0.7237(2) 0.0350(8) Uani 1 1 d . . .
H4 H 1.1146 0.3285 0.7447 0.042 Uiso 1 1 calc R . .
C5 C 0.9198(4) 0.4125(3) 0.7319(2) 0.0347(8) Uani 1 1 d . . .
H5 H 0.9496 0.4806 0.7591 0.042 Uiso 1 1 calc R . .
C6 C 0.7773(4) 0.4032(3) 0.6999(2) 0.0295(7) Uani 1 1 d . . .
H6 H 0.7102 0.4648 0.7069 0.035 Uiso 1 1 calc R . .
C7 C 0.7858(4) 0.1027(3) 0.6131(2) 0.0302(7) Uani 1 1 d . . .
H7A H 0.8596 0.0419 0.6249 0.036 Uiso 1 1 calc R . .
H7B H 0.6905 0.0766 0.6328 0.036 Uiso 1 1 calc R . .
O O 0.7737(4) 0.1216(3) 0.53048(17) 0.0433(7) Uani 1 1 d . . .
C8 C 0.7277(10) 0.0196(5) 0.4909(3) 0.075(2) Uani 1 1 d . . .
H8A H 0.6444 -0.0149 0.5183 0.090 Uiso 1 1 calc R . .
H8B H 0.8089 -0.0371 0.4922 0.090 Uiso 1 1 calc R . .
C9 C 0.6835(7) 0.0435(5) 0.4096(3) 0.0605(15) Uani 1 1 d . . .
H9A H 0.6088 0.1055 0.4081 0.073 Uiso 1 1 calc R . .
H9B H 0.6386 -0.0266 0.3858 0.073 Uiso 1 1 calc R . .
N11 N 0.3592(3) 0.3046(3) 0.51799(16) 0.0228(5) Uani 1 1 d . . .
C12 C 0.3933(3) 0.3281(3) 0.44280(18) 0.0222(6) Uani 1 1 d . . .
C13 C 0.2916(4) 0.3117(3) 0.3812(2) 0.0292(7) Uani 1 1 d . . .
H13 H 0.3182 0.3248 0.3284 0.035 Uiso 1 1 calc R . .
C14 C 0.1504(4) 0.2758(3) 0.3978(2) 0.0321(8) Uani 1 1 d . . .
H14 H 0.0791 0.2650 0.3565 0.039 Uiso 1 1 calc R . .
C15 C 0.1154(4) 0.2563(3) 0.4745(2) 0.0314(7) Uani 1 1 d . . .
H15 H 0.0192 0.2334 0.4873 0.038 Uiso 1 1 calc R . .
C16 C 0.2231(4) 0.2708(3) 0.5330(2) 0.0282(7) Uani 1 1 d . . .
H16 H 0.1991 0.2560 0.5859 0.034 Uiso 1 1 calc R . .
N21 N 0.6339(3) 0.3713(3) 0.49751(17) 0.0231(5) Uani 1 1 d . . .
C22 C 0.5445(3) 0.3712(3) 0.43257(18) 0.0223(6) Uani 1 1 d . . .
C23 C 0.5919(4) 0.4116(3) 0.3610(2) 0.0299(7) Uani 1 1 d . . .
H23 H 0.5266 0.4133 0.3165 0.036 Uiso 1 1 calc R . .
C24 C 0.7350(4) 0.4496(4) 0.3549(2) 0.0328(8) Uani 1 1 d . . .
H24 H 0.7699 0.4761 0.3061 0.039 Uiso 1 1 calc R . .
C25 C 0.8258(4) 0.4481(3) 0.4214(2) 0.0299(7) Uani 1 1 d . . .
H25 H 0.9243 0.4737 0.4190 0.036 Uiso 1 1 calc R . .
C26 C 0.7723(4) 0.4091(3) 0.4911(2) 0.0275(7) Uani 1 1 d . . .
H26 H 0.8355 0.4089 0.5366 0.033 Uiso 1 1 calc R . .
Cl1 Cl 0.43139(10) 0.22196(8) 0.70201(5) 0.03173(18) Uani 1 1 d . . .
Cl2 Cl 0.83669(15) 0.08717(14) 0.35314(8) 0.0600(4) 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
Pd C1 1.981(3) . ?
Pd N21 2.059(3) . ?
Pd N11 2.121(3) . ?
Pd Cl1 2.2977(9) . ?
C1 C6 1.385(5) . ?
C1 C2 1.411(5) . ?
C2 C3 1.395(5) . ?
C2 C7 1.497(5) . ?
C3 C4 1.375(5) . ?
C4 C5 1.383(6) . ?
C5 C6 1.398(5) . ?
C7 O 1.424(4) . ?
O C8 1.417(6) . ?
C8 C9 1.456(7) . ?
C9 Cl2 1.795(6) . ?
N11 C16 1.335(4) . ?
N11 C12 1.355(4) . ?
C12 C13 1.391(4) . ?
C12 C22 1.483(4) . ?
C13 C14 1.393(5) . ?
C14 C15 1.374(6) . ?
C15 C16 1.386(5) . ?
N21 C26 1.345(4) . ?
N21 C22 1.353(4) . ?
C22 C23 1.387(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.381(5) . ?
C25 C26 1.374(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
C1 Pd N21 93.77(12) . . ?
C1 Pd N11 172.28(12) . . ?
N21 Pd N11 78.97(11) . . ?
C1 Pd Cl1 89.76(10) . . ?
N21 Pd Cl1 175.54(8) . . ?
N11 Pd Cl1 97.36(8) . . ?
C6 C1 C2 118.2(3) . . ?
C6 C1 Pd 121.0(3) . . ?
C2 C1 Pd 120.4(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C7 119.2(3) . . ?
C1 C2 C7 121.0(3) . . ?
C4 C3 C2 121.0(3) . . ?
C3 C4 C5 119.7(3) . . ?
C4 C5 C6 119.8(4) . . ?
C1 C6 C5 121.4(4) . . ?
O C7 C2 108.9(3) . . ?
C8 O C7 110.7(4) . . ?
O C8 C9 111.2(5) . . ?
C8 C9 Cl2 111.4(5) . . ?
C16 N11 C12 118.9(3) . . ?
C16 N11 Pd 127.1(2) . . ?
C12 N11 Pd 113.4(2) . . ?
N11 C12 C13 121.1(3) . . ?
N11 C12 C22 115.0(3) . . ?
C13 C12 C22 123.9(3) . . ?
C12 C13 C14 119.2(3) . . ?
C15 C14 C13 119.2(3) . . ?
C14 C15 C16 118.8(3) . . ?
N11 C16 C15 122.7(3) . . ?
C26 N21 C22 118.5(3) . . ?
C26 N21 Pd 126.2(2) . . ?
C22 N21 Pd 115.2(2) . . ?
N21 C22 C23 121.3(3) . . ?
N21 C22 C12 116.3(3) . . ?
C23 C22 C12 122.4(3) . . ?
C24 C23 C22 119.7(3) . . ?
C25 C24 C23 118.4(4) . . ?
C26 C25 C24 119.4(3) . . ?
N21 C26 C25 122.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.114
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_solope
_database_code_depnum_ccdc_archive 'CCDC 1424211'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H21 Cl F3 N3 O4 Pd S'
_chemical_formula_weight         622.33

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0300(4)
_cell_length_b                   9.1108(4)
_cell_length_c                   16.7796(8)
_cell_angle_alpha                96.350(4)
_cell_angle_beta                 98.048(4)
_cell_angle_gamma                107.239(4)
_cell_volume                     1145.78(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26841
_cell_measurement_theta_min      2.3642
_cell_measurement_theta_max      32.6145

_exptl_crystal_description       tablet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Eos'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43722
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         30.99
_reflns_number_total             7294
_reflns_number_gt                6472
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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.

  The triflate anion is disordered "head-to-toe" and its dimensions should
  be interpreted with caution.
;

_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)+(0.0296P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7294
_refine_ls_number_parameters     351
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_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
Pd Pd 0.303599(13) 0.941614(11) 0.726635(6) 0.01139(3) Uani 1 1 d . . .
Cl Cl 0.28100(5) 1.02238(4) 0.60215(2) 0.02118(7) Uani 1 1 d . . .
C1 C 0.33846(18) 0.65554(15) 0.63855(8) 0.0139(2) Uani 1 1 d . . .
O2 O 0.42781(13) 0.57175(11) 0.60156(6) 0.0172(2) Uani 1 1 d . . .
C3 C 0.3087(2) 0.41741(15) 0.56436(9) 0.0185(3) Uani 1 1 d . . .
H3A H 0.3428 0.3356 0.5903 0.022 Uiso 1 1 calc R . .
H3B H 0.3095 0.3980 0.5052 0.022 Uiso 1 1 calc R . .
C3A C 0.13070(19) 0.42135(15) 0.57939(8) 0.0165(3) Uani 1 1 d . . .
C4 C -0.0333(2) 0.30731(16) 0.55659(9) 0.0218(3) Uani 1 1 d . . .
H4 H -0.0460 0.2093 0.5259 0.026 Uiso 1 1 calc R . .
C5 C -0.1784(2) 0.34122(17) 0.58017(10) 0.0230(3) Uani 1 1 d . . .
H5 H -0.2924 0.2652 0.5652 0.028 Uiso 1 1 calc R . .
C6 C -0.1599(2) 0.48498(17) 0.62539(9) 0.0204(3) Uani 1 1 d . . .
H6 H -0.2611 0.5047 0.6414 0.024 Uiso 1 1 calc R . .
C7 C 0.00467(19) 0.59991(16) 0.64736(8) 0.0166(3) Uani 1 1 d . . .
H7 H 0.0173 0.6985 0.6774 0.020 Uiso 1 1 calc R . .
C7A C 0.14985(18) 0.56560(15) 0.62383(8) 0.0143(2) Uani 1 1 d . . .
N1 N 0.42312(15) 0.79103(13) 0.68073(7) 0.0137(2) Uani 1 1 d . . .
C8 C 0.62067(18) 0.84592(16) 0.68813(9) 0.0176(3) Uani 1 1 d . . .
H8 H 0.6644 0.7553 0.6951 0.021 Uiso 1 1 calc R . .
C9 C 0.70429(19) 0.96969(17) 0.76301(10) 0.0215(3) Uani 1 1 d . . .
H9A H 0.6692 1.0623 0.7558 0.032 Uiso 1 1 calc R . .
H9B H 0.8337 0.9973 0.7704 0.032 Uiso 1 1 calc R . .
H9C H 0.6640 0.9294 0.8111 0.032 Uiso 1 1 calc R . .
C10 C 0.6738(2) 0.90625(19) 0.61105(10) 0.0275(3) Uani 1 1 d . . .
H10A H 0.6133 0.8260 0.5635 0.041 Uiso 1 1 calc R . .
H10B H 0.8024 0.9316 0.6149 0.041 Uiso 1 1 calc R . .
H10C H 0.6398 0.9999 0.6053 0.041 Uiso 1 1 calc R . .
N11 N 0.20138(14) 1.09678(13) 0.77989(7) 0.0130(2) Uani 1 1 d . . .
C12 C 0.19321(17) 1.09081(15) 0.85988(8) 0.0128(2) Uani 1 1 d . . .
C13 C 0.13392(18) 1.19512(16) 0.90524(9) 0.0167(3) Uani 1 1 d . . .
H13 H 0.1305 1.1907 0.9613 0.020 Uiso 1 1 calc R . .
C14 C 0.07946(18) 1.30636(16) 0.86812(9) 0.0175(3) Uani 1 1 d . . .
H14 H 0.0385 1.3786 0.8985 0.021 Uiso 1 1 calc R . .
C15 C 0.08577(19) 1.31038(16) 0.78662(9) 0.0178(3) Uani 1 1 d . . .
H15 H 0.0481 1.3847 0.7599 0.021 Uiso 1 1 calc R . .
C16 C 0.14799(18) 1.20400(16) 0.74437(9) 0.0161(3) Uani 1 1 d . . .
H16 H 0.1529 1.2072 0.6883 0.019 Uiso 1 1 calc R . .
N21 N 0.30702(14) 0.87796(13) 0.83911(7) 0.0124(2) Uani 1 1 d . . .
C22 C 0.25045(17) 0.96677(15) 0.89278(8) 0.0133(2) Uani 1 1 d . . .
C23 C 0.24560(19) 0.93791(17) 0.97195(9) 0.0179(3) Uani 1 1 d . . .
H23 H 0.2081 1.0022 1.0093 0.022 Uiso 1 1 calc R . .
C24 C 0.2962(2) 0.81396(17) 0.99616(9) 0.0202(3) Uani 1 1 d . . .
H24 H 0.2930 0.7920 1.0501 0.024 Uiso 1 1 calc R . .
C25 C 0.35132(19) 0.72324(17) 0.94072(9) 0.0191(3) Uani 1 1 d . . .
H25 H 0.3859 0.6376 0.9559 0.023 Uiso 1 1 calc R . .
C26 C 0.35558(18) 0.75859(16) 0.86268(9) 0.0162(3) Uani 1 1 d . . .
H26 H 0.3941 0.6963 0.8247 0.019 Uiso 1 1 calc R . .
S S 0.81334(10) 0.61477(8) 0.87555(5) 0.01560(16) Uani 0.701(2) 1 d PDU A 1
O11 O 0.9239(3) 0.6299(3) 0.81617(15) 0.0252(5) Uani 0.701(2) 1 d PDU A 1
O12 O 0.7528(10) 0.7409(6) 0.8973(4) 0.032(2) Uani 0.701(2) 1 d PDU A 1
O13 O 0.8802(3) 0.5525(3) 0.94498(15) 0.0229(5) Uani 0.701(2) 1 d PDU A 1
C99 C 0.6177(12) 0.4551(11) 0.8301(5) 0.022(2) Uani 0.701(2) 1 d PDU A 1
F1 F 0.5228(7) 0.4882(5) 0.7631(3) 0.0246(7) Uani 0.701(2) 1 d PDU A 1
F2 F 0.5050(3) 0.4140(3) 0.88061(15) 0.0306(5) Uani 0.701(2) 1 d PDU A 1
F3 F 0.6572(4) 0.3243(3) 0.80684(19) 0.0318(5) Uani 0.701(2) 1 d PDU A 1
S' S 0.6092(7) 0.4492(6) 0.8287(2) 0.0147(10) Uiso 0.299(2) 1 d PDU A 2
O2' O 0.5262(10) 0.4408(8) 0.9005(4) 0.0250(16) Uiso 0.299(2) 1 d PDU A 2
O3' O 0.6764(14) 0.3392(11) 0.7910(6) 0.032(2) Uiso 0.299(2) 1 d PDU A 2
O4' O 0.5298(19) 0.5115(15) 0.7645(8) 0.020(2) Uiso 0.299(2) 1 d PDU A 2
C99' C 0.8016(17) 0.6187(15) 0.8681(7) 0.067(6) Uiso 0.299(2) 1 d PDU A 2
F1' F 0.9047(7) 0.5866(6) 0.9345(3) 0.0198(12) Uiso 0.299(2) 1 d PDU A 2
F2' F 0.9012(8) 0.6643(7) 0.8099(4) 0.0324(16) Uiso 0.299(2) 1 d PDU A 2
F3' F 0.7493(18) 0.7402(14) 0.8957(9) 0.030(4) Uiso 0.299(2) 1 d PDU A 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
Pd N11 2.0210(11) . ?
Pd N21 2.0338(11) . ?
Pd N1 2.0373(11) . ?
Pd Cl 2.2914(4) . ?
C1 N1 1.2890(17) . ?
C1 O2 1.3517(16) . ?
C1 C7A 1.4633(19) . ?
O2 C3 1.4571(16) . ?
C3 C3A 1.496(2) . ?
C3A C4 1.386(2) . ?
C3A C7A 1.3923(18) . ?
C4 C5 1.387(2) . ?
C5 C6 1.395(2) . ?
C6 C7 1.392(2) . ?
C7 C7A 1.3892(19) . ?
N1 C8 1.4976(18) . ?
C8 C9 1.517(2) . ?
C8 C10 1.526(2) . ?
N11 C16 1.3412(17) . ?
N11 C12 1.3593(17) . ?
C12 C13 1.3852(18) . ?
C12 C22 1.4724(18) . ?
C13 C14 1.3901(19) . ?
C14 C15 1.380(2) . ?
C15 C16 1.3877(19) . ?
N21 C26 1.3395(17) . ?
N21 C22 1.3577(17) . ?
C22 C23 1.3861(19) . ?
C23 C24 1.3903(19) . ?
C24 C25 1.381(2) . ?
C25 C26 1.385(2) . ?
S O12 1.406(5) . ?
S O11 1.416(2) . ?
S O13 1.456(2) . ?
S C99 1.797(10) . ?
C99 F2 1.327(8) . ?
C99 F3 1.352(8) . ?
C99 F1 1.381(8) . ?
S' O3' 1.405(9) . ?
S' O4' 1.430(11) . ?
S' O2' 1.455(7) . ?
S' C99' 1.812(12) . ?
C99' F3' 1.354(12) . ?
C99' F2' 1.370(11) . ?
C99' F1' 1.404(11) . ?

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
N11 Pd N21 80.66(4) . . ?
N11 Pd N1 175.39(5) . . ?
N21 Pd N1 96.50(4) . . ?
N11 Pd Cl 94.78(3) . . ?
N21 Pd Cl 175.05(3) . . ?
N1 Pd Cl 88.17(3) . . ?
N1 C1 O2 119.96(12) . . ?
N1 C1 C7A 130.51(12) . . ?
O2 C1 C7A 109.50(11) . . ?
C1 O2 C3 110.44(11) . . ?
O2 C3 C3A 103.91(11) . . ?
C4 C3A C7A 121.42(14) . . ?
C4 C3A C3 129.68(13) . . ?
C7A C3A C3 108.90(12) . . ?
C3A C4 C5 117.68(14) . . ?
C4 C5 C6 121.22(14) . . ?
C7 C6 C5 120.95(14) . . ?
C7A C7 C6 117.74(13) . . ?
C7 C7A C3A 120.99(13) . . ?
C7 C7A C1 131.87(13) . . ?
C3A C7A C1 107.12(12) . . ?
C1 N1 C8 117.04(11) . . ?
C1 N1 Pd 124.05(10) . . ?
C8 N1 Pd 118.57(8) . . ?
N1 C8 C9 110.07(11) . . ?
N1 C8 C10 110.84(12) . . ?
C9 C8 C10 111.25(12) . . ?
C16 N11 C12 119.09(12) . . ?
C16 N11 Pd 126.16(9) . . ?
C12 N11 Pd 114.72(9) . . ?
N11 C12 C13 121.08(12) . . ?
N11 C12 C22 115.05(11) . . ?
C13 C12 C22 123.87(12) . . ?
C12 C13 C14 119.51(13) . . ?
C15 C14 C13 119.11(13) . . ?
C14 C15 C16 118.90(13) . . ?
N11 C16 C15 122.30(13) . . ?
C26 N21 C22 119.37(12) . . ?
C26 N21 Pd 126.26(9) . . ?
C22 N21 Pd 114.35(9) . . ?
N21 C22 C23 121.09(12) . . ?
N21 C22 C12 115.11(11) . . ?
C23 C22 C12 123.79(12) . . ?
C22 C23 C24 119.32(13) . . ?
C25 C24 C23 119.04(13) . . ?
C24 C25 C26 119.17(13) . . ?
N21 C26 C25 121.99(13) . . ?
O12 S O11 117.2(3) . . ?
O12 S O13 113.8(3) . . ?
O11 S O13 112.39(16) . . ?
O12 S C99 105.5(4) . . ?
O11 S C99 105.1(3) . . ?
O13 S C99 100.7(3) . . ?
F2 C99 F3 104.4(6) . . ?
F2 C99 F1 106.1(7) . . ?
F3 C99 F1 108.3(6) . . ?
F2 C99 S 113.5(5) . . ?
F3 C99 S 111.7(6) . . ?
F1 C99 S 112.4(6) . . ?
O3' S' O4' 106.4(7) . . ?
O3' S' O2' 127.8(6) . . ?
O4' S' O2' 115.5(7) . . ?
O3' S' C99' 104.8(6) . . ?
O4' S' C99' 97.9(7) . . ?
O2' S' C99' 99.0(5) . . ?
F3' C99' F2' 107.3(10) . . ?
F3' C99' F1' 107.5(11) . . ?
F2' C99' F1' 110.5(9) . . ?
F3' C99' S' 109.8(10) . . ?
F2' C99' S' 112.5(8) . . ?
F1' C99' S' 109.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.069







