# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 1491453'
_audit_update_record             
;
2016-07-07 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 1'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 N3 Pd S2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C26 H24 Cl2 F3 N3 O3 Pd S3'
_chemical_formula_weight         756.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.995(3)
_cell_length_b                   26.900(7)
_cell_length_c                   11.989(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.816(3)
_cell_angle_gamma                90.00
_cell_volume                     2949.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9637
_cell_measurement_theta_min      2.0051
_cell_measurement_theta_max      31.2423

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8135
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
Absorption correction was performed using REQAB (Rigaku, 1998) program.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22131
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6753
_reflns_number_gt                6019
_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    'Mercury 3.6'
_computing_publication_material  'Mercury 3.6'

_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)+(0.0562P)²+5.8764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6753
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.95031(3) 0.171582(9) 0.49630(2) 0.01635(10) Uani 1 1 d . . .
S1 S 0.77405(9) 0.15218(3) 0.56852(7) 0.01824(18) Uani 1 1 d . . .
S2 S 1.11347(10) 0.17642(3) 0.40473(8) 0.01929(19) Uani 1 1 d . . .
C1 C 1.0078(4) 0.24082(13) 0.5782(4) 0.0241(7) Uani 1 1 d . . .
H1 H 1.0876 0.2363 0.6574 0.029 Uiso 1 1 calc R . .
H2 H 1.0446 0.2608 0.5294 0.029 Uiso 1 1 calc R . .
C2 C 0.8902(4) 0.26914(13) 0.5953(3) 0.0201(7) Uani 1 1 d . . .
C3 C 0.8524(4) 0.25969(13) 0.6940(3) 0.0212(7) Uani 1 1 d . . .
H3 H 0.8998 0.2345 0.7488 0.025 Uiso 1 1 calc R . .
C4 C 0.7448(4) 0.28761(16) 0.7106(4) 0.0282(8) Uani 1 1 d . . .
H4 H 0.7218 0.2812 0.7771 0.034 Uiso 1 1 calc R . .
C5 C 0.6713(5) 0.32499(16) 0.6288(4) 0.0334(10) Uani 1 1 d . . .
H5 H 0.5987 0.3433 0.6397 0.040 Uiso 1 1 calc R . .
C6 C 0.7072(5) 0.33464(16) 0.5312(4) 0.0309(9) Uani 1 1 d . . .
H6 H 0.6591 0.3598 0.4766 0.037 Uiso 1 1 calc R . .
C7 C 0.8149(4) 0.30687(14) 0.5141(3) 0.0243(7) Uani 1 1 d . . .
H7 H 0.8372 0.3136 0.4474 0.029 Uiso 1 1 calc R . .
N1 N 0.9116(3) 0.09936(11) 0.4242(3) 0.0193(6) Uani 1 1 d . . .
C8 C 0.8338(4) 0.06769(14) 0.4609(3) 0.0233(7) Uani 1 1 d . . .
C9 C 0.8046(5) 0.01976(16) 0.4141(4) 0.0349(9) Uani 1 1 d . . .
H8 H 0.7505 -0.0021 0.4396 0.042 Uiso 1 1 calc R . .
C10 C 0.8574(6) 0.00520(17) 0.3291(5) 0.0440(12) Uani 1 1 d . . .
H9 H 0.8395 -0.0268 0.2973 0.053 Uiso 1 1 calc R . .
C11 C 0.9369(5) 0.03811(16) 0.2912(4) 0.0321(9) Uani 1 1 d . . .
H10 H 0.9714 0.0287 0.2329 0.039 Uiso 1 1 calc R . .
C12 C 0.9642(4) 0.08530(15) 0.3415(3) 0.0240(7) Uani 1 1 d . . .
C13 C 0.7869(4) 0.08530(14) 0.5584(3) 0.0240(7) Uani 1 1 d . . .
H11 H 0.8559 0.0729 0.6365 0.029 Uiso 1 1 calc R . .
H12 H 0.6922 0.0709 0.5435 0.029 Uiso 1 1 calc R . .
C14 C 1.0485(4) 0.12308(14) 0.3030(3) 0.0222(7) Uani 1 1 d . . .
H13 H 0.9865 0.1350 0.2221 0.027 Uiso 1 1 calc R . .
H14 H 1.1321 0.1067 0.2974 0.027 Uiso 1 1 calc R . .
C15 C 0.6079(4) 0.16378(14) 0.4379(3) 0.0177(6) Uani 1 1 d . . .
N2 N 0.5480(3) 0.12685(12) 0.3607(3) 0.0228(6) Uani 1 1 d . . .
C16 C 0.4201(4) 0.13608(15) 0.2666(3) 0.0261(8) Uani 1 1 d . . .
H15 H 0.3767 0.1105 0.2115 0.031 Uiso 1 1 calc R . .
C17 C 0.3493(4) 0.18144(15) 0.2469(4) 0.0253(8) Uani 1 1 d . . .
H16 H 0.2607 0.1863 0.1806 0.030 Uiso 1 1 calc R . .
C18 C 0.4146(4) 0.21983(15) 0.3295(3) 0.0236(7) Uani 1 1 d . . .
H17 H 0.3703 0.2509 0.3185 0.028 Uiso 1 1 calc R . .
C19 C 0.5453(4) 0.21123(14) 0.4276(3) 0.0210(7) Uani 1 1 d . . .
H18 H 0.5903 0.2359 0.4849 0.025 Uiso 1 1 calc R . .
C20 C 1.2786(4) 0.15337(14) 0.5231(3) 0.0207(7) Uani 1 1 d . . .
N3 N 1.3078(3) 0.10511(13) 0.5263(3) 0.0275(7) Uani 1 1 d . . .
C21 C 1.4352(4) 0.09043(16) 0.6141(4) 0.0308(9) Uani 1 1 d . . .
H19 H 1.4592 0.0569 0.6184 0.037 Uiso 1 1 calc R . .
C22 C 1.5327(4) 0.12215(17) 0.6984(4) 0.0299(9) Uani 1 1 d . . .
H20 H 1.6193 0.1102 0.7581 0.036 Uiso 1 1 calc R . .
C23 C 1.4985(4) 0.17240(15) 0.6919(4) 0.0262(8) Uani 1 1 d . . .
H21 H 1.5619 0.1947 0.7476 0.031 Uiso 1 1 calc R . .
C24 C 1.3696(4) 0.18877(15) 0.6020(3) 0.0233(7) Uani 1 1 d . . .
H22 H 1.3442 0.2222 0.5944 0.028 Uiso 1 1 calc R . .
C25 C 1.2378(6) 0.13055(19) 0.8909(5) 0.0435(11) Uani 1 1 d . . .
S3 S 1.07448(11) 0.11004(4) 0.90833(9) 0.0288(2) Uani 1 1 d . . .
O1 O 1.0541(4) 0.06088(13) 0.8593(3) 0.0463(9) Uani 1 1 d . . .
O2 O 0.9673(5) 0.14603(18) 0.8355(3) 0.0642(13) Uani 1 1 d . . .
O3 O 1.1129(3) 0.11275(12) 1.0376(3) 0.0338(7) Uani 1 1 d . . .
C26 C 1.2359(7) -0.0059(2) 1.1212(7) 0.0662(18) Uani 1 1 d . . .
H23 H 1.1756 0.0201 1.0687 0.079 Uiso 1 1 calc R . .
H24 H 1.1759 -0.0353 1.1095 0.079 Uiso 1 1 calc R . .
F1 F 1.2189(4) 0.12895(15) 0.7738(3) 0.0648(10) Uani 1 1 d . . .
F2 F 1.2709(6) 0.17738(14) 0.9286(4) 0.0883(15) Uani 1 1 d . . .
F3 F 1.3533(3) 0.10358(16) 0.9550(3) 0.0668(10) Uani 1 1 d . . .
Cl1 Cl 1.29786(17) 0.01328(6) 1.27320(18) 0.0674(5) Uani 1 1 d . . .
Cl2 Cl 1.3841(3) -0.01921(8) 1.0790(2) 0.0931(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.075(4) . ?
Pd1 N1 2.098(3) . ?
Pd1 S2 2.3083(10) . ?
Pd1 S1 2.3148(9) . ?
S1 C15 1.791(4) . ?
S1 C13 1.811(4) . ?
S2 C20 1.798(4) . ?
S2 C14 1.825(4) . ?
C1 C2 1.483(5) . ?
C2 C7 1.397(5) . ?
C2 C3 1.403(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.390(6) . ?
C5 C6 1.379(7) . ?
C6 C7 1.393(6) . ?
N1 C8 1.342(5) . ?
N1 C12 1.350(5) . ?
C8 C9 1.389(6) . ?
C8 C13 1.501(5) . ?
C9 C10 1.380(6) . ?
C10 C11 1.384(6) . ?
C11 C12 1.384(5) . ?
C12 C14 1.507(5) . ?
C15 N2 1.324(5) . ?
C15 C19 1.405(5) . ?
N2 C16 1.344(5) . ?
C16 C17 1.382(6) . ?
C17 C18 1.396(6) . ?
C18 C19 1.380(5) . ?
C20 N3 1.328(5) . ?
C20 C24 1.391(5) . ?
N3 C21 1.343(5) . ?
C21 C22 1.379(6) . ?
C22 C23 1.389(6) . ?
C23 C24 1.377(5) . ?
C25 F3 1.317(6) . ?
C25 F2 1.334(6) . ?
C25 F1 1.341(6) . ?
C25 S3 1.813(5) . ?
S3 O1 1.428(3) . ?
S3 O3 1.440(3) . ?
S3 O2 1.446(4) . ?
C26 Cl1 1.748(8) . ?
C26 Cl2 1.785(6) . ?

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 174.71(13) . . ?
C1 Pd1 S2 93.46(10) . . ?
N1 Pd1 S2 84.52(8) . . ?
C1 Pd1 S1 97.62(10) . . ?
N1 Pd1 S1 84.47(8) . . ?
S2 Pd1 S1 168.90(3) . . ?
C15 S1 C13 100.38(18) . . ?
C15 S1 Pd1 102.16(11) . . ?
C13 S1 Pd1 96.54(12) . . ?
C20 S2 C14 102.83(17) . . ?
C20 S2 Pd1 101.83(11) . . ?
C14 S2 Pd1 98.32(12) . . ?
C2 C1 Pd1 116.3(2) . . ?
C7 C2 C3 117.8(3) . . ?
C7 C2 C1 120.7(3) . . ?
C3 C2 C1 121.5(3) . . ?
C4 C3 C2 120.7(4) . . ?
C5 C4 C3 120.5(4) . . ?
C6 C5 C4 119.4(4) . . ?
C5 C6 C7 120.4(4) . . ?
C6 C7 C2 121.2(4) . . ?
C8 N1 C12 120.8(3) . . ?
C8 N1 Pd1 119.2(2) . . ?
C12 N1 Pd1 120.0(2) . . ?
N1 C8 C9 120.8(4) . . ?
N1 C8 C13 117.4(3) . . ?
C9 C8 C13 121.8(3) . . ?
C10 C9 C8 118.8(4) . . ?
C9 C10 C11 120.2(4) . . ?
C10 C11 C12 118.8(4) . . ?
N1 C12 C11 120.7(4) . . ?
N1 C12 C14 117.9(3) . . ?
C11 C12 C14 121.4(3) . . ?
C8 C13 S1 114.7(3) . . ?
C12 C14 S2 114.7(2) . . ?
N2 C15 C19 124.1(3) . . ?
N2 C15 S1 118.6(3) . . ?
C19 C15 S1 117.2(3) . . ?
C15 N2 C16 117.2(3) . . ?
N2 C16 C17 123.6(4) . . ?
C16 C17 C18 118.1(4) . . ?
C19 C18 C17 119.4(4) . . ?
C18 C19 C15 117.5(3) . . ?
N3 C20 C24 125.0(3) . . ?
N3 C20 S2 118.8(3) . . ?
C24 C20 S2 116.1(3) . . ?
C20 N3 C21 116.0(3) . . ?
N3 C21 C22 123.9(4) . . ?
C21 C22 C23 118.4(4) . . ?
C24 C23 C22 119.1(4) . . ?
C23 C24 C20 117.5(4) . . ?
F3 C25 F2 106.5(5) . . ?
F3 C25 F1 108.2(4) . . ?
F2 C25 F1 107.2(4) . . ?
F3 C25 S3 112.6(3) . . ?
F2 C25 S3 111.1(4) . . ?
F1 C25 S3 111.0(4) . . ?
O1 S3 O3 114.9(2) . . ?
O1 S3 O2 115.1(3) . . ?
O3 S3 O2 115.2(2) . . ?
O1 S3 C25 102.7(2) . . ?
O3 S3 C25 104.3(2) . . ?
O2 S3 C25 102.1(3) . . ?
Cl1 C26 Cl2 111.7(4) . . ?

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
C1 Pd1 S1 C15 102.60(17) . . . . ?
N1 Pd1 S1 C15 -82.29(15) . . . . ?
S2 Pd1 S1 C15 -75.0(2) . . . . ?
C1 Pd1 S1 C13 -155.26(17) . . . . ?
N1 Pd1 S1 C13 19.85(15) . . . . ?
S2 Pd1 S1 C13 27.2(2) . . . . ?
C1 Pd1 S2 C20 86.07(17) . . . . ?
N1 Pd1 S2 C20 -89.02(15) . . . . ?
S1 Pd1 S2 C20 -96.3(2) . . . . ?
C1 Pd1 S2 C14 -168.86(17) . . . . ?
N1 Pd1 S2 C14 16.04(15) . . . . ?
S1 Pd1 S2 C14 8.7(2) . . . . ?
N1 Pd1 C1 C2 -144.2(13) . . . . ?
S2 Pd1 C1 C2 148.3(3) . . . . ?
S1 Pd1 C1 C2 -31.2(3) . . . . ?
Pd1 C1 C2 C7 -99.5(4) . . . . ?
Pd1 C1 C2 C3 81.5(4) . . . . ?
C7 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C4 178.1(3) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C5 C6 C7 C2 -0.7(6) . . . . ?
C3 C2 C7 C6 0.8(5) . . . . ?
C1 C2 C7 C6 -178.2(4) . . . . ?
C1 Pd1 N1 C8 101.0(14) . . . . ?
S2 Pd1 N1 C8 168.9(3) . . . . ?
S1 Pd1 N1 C8 -12.5(3) . . . . ?
C1 Pd1 N1 C12 -79.2(15) . . . . ?
S2 Pd1 N1 C12 -11.4(3) . . . . ?
S1 Pd1 N1 C12 167.2(3) . . . . ?
C12 N1 C8 C9 -0.5(5) . . . . ?
Pd1 N1 C8 C9 179.3(3) . . . . ?
C12 N1 C8 C13 176.5(3) . . . . ?
Pd1 N1 C8 C13 -3.7(4) . . . . ?
N1 C8 C9 C10 0.1(7) . . . . ?
C13 C8 C9 C10 -176.7(4) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C8 N1 C12 C11 1.2(5) . . . . ?
Pd1 N1 C12 C11 -178.6(3) . . . . ?
C8 N1 C12 C14 179.0(3) . . . . ?
Pd1 N1 C12 C14 -0.7(4) . . . . ?
C10 C11 C12 N1 -1.4(6) . . . . ?
C10 C11 C12 C14 -179.2(4) . . . . ?
N1 C8 C13 S1 24.3(4) . . . . ?
C9 C8 C13 S1 -158.7(3) . . . . ?
C15 S1 C13 C8 75.0(3) . . . . ?
Pd1 S1 C13 C8 -28.6(3) . . . . ?
N1 C12 C14 S2 17.1(4) . . . . ?
C11 C12 C14 S2 -165.0(3) . . . . ?
C20 S2 C14 C12 82.3(3) . . . . ?
Pd1 S2 C14 C12 -21.9(3) . . . . ?
C13 S1 C15 N2 -8.8(3) . . . . ?
Pd1 S1 C15 N2 90.3(3) . . . . ?
C13 S1 C15 C19 167.9(3) . . . . ?
Pd1 S1 C15 C19 -93.0(3) . . . . ?
C19 C15 N2 C16 0.7(5) . . . . ?
S1 C15 N2 C16 177.1(3) . . . . ?
C15 N2 C16 C17 -0.1(5) . . . . ?
N2 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C18 C19 C15 1.2(5) . . . . ?
N2 C15 C19 C18 -1.3(5) . . . . ?
S1 C15 C19 C18 -177.7(3) . . . . ?
C14 S2 C20 N3 -10.1(3) . . . . ?
Pd1 S2 C20 N3 91.4(3) . . . . ?
C14 S2 C20 C24 167.3(3) . . . . ?
Pd1 S2 C20 C24 -91.2(3) . . . . ?
C24 C20 N3 C21 0.5(5) . . . . ?
S2 C20 N3 C21 177.7(3) . . . . ?
C20 N3 C21 C22 0.5(6) . . . . ?
N3 C21 C22 C23 -0.6(6) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C20 1.1(5) . . . . ?
N3 C20 C24 C23 -1.3(5) . . . . ?
S2 C20 C24 C23 -178.5(3) . . . . ?
F3 C25 S3 O1 -63.0(4) . . . . ?
F2 C25 S3 O1 177.7(4) . . . . ?
F1 C25 S3 O1 58.5(4) . . . . ?
F3 C25 S3 O3 57.2(4) . . . . ?
F2 C25 S3 O3 -62.1(4) . . . . ?
F1 C25 S3 O3 178.7(4) . . . . ?
F3 C25 S3 O2 177.5(4) . . . . ?
F2 C25 S3 O2 58.2(4) . . . . ?
F1 C25 S3 O2 -61.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.138
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/Hexane'
####################################################################### 
# 
# 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_complex_5
_database_code_depnum_ccdc_archive 'CCDC 1491479'
_audit_update_record             
;
2016-07-07 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 5'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 N Pd S2, C F3 O3 S'
_chemical_formula_sum            'C27 H24 F3 N O3 Pd S3'
_chemical_formula_weight         670.05

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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   10.224(2)
_cell_length_b                   13.422(3)
_cell_length_c                   20.061(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.936(4)
_cell_angle_gamma                90.00
_cell_volume                     2682.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8132
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      31.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9086
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 Absorption correction was performed using REQAB (Rigaku, 1998) program.
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31792
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6140
_reflns_number_gt                5409
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.6'
_computing_publication_material  'Mercury 3.6'

_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)+(0.0750P)²+4.6048P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6140
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.77024(2) 0.176856(18) 0.201502(12) 0.02528(10) Uani 1 1 d . . .
S1 S 0.98795(8) 0.19145(6) 0.18936(4) 0.02913(19) Uani 1 1 d . . .
S2 S 0.54236(8) 0.15260(6) 0.19183(4) 0.02871(18) Uani 1 1 d . . .
C1 C 0.7877(4) 0.2882(3) 0.27389(18) 0.0336(7) Uani 1 1 d . . .
H1 H 0.7837 0.2588 0.3187 0.040 Uiso 1 1 calc R . .
H2 H 0.8755 0.3219 0.2789 0.040 Uiso 1 1 calc R . .
C2 C 0.6783(3) 0.3616(3) 0.25335(18) 0.0302(7) Uani 1 1 d . . .
C3 C 0.5645(4) 0.3575(3) 0.2814(2) 0.0362(8) Uani 1 1 d . . .
H3 H 0.5601 0.3098 0.3158 0.043 Uiso 1 1 calc R . .
C4 C 0.4590(4) 0.4223(3) 0.2594(2) 0.0434(9) Uani 1 1 d . . .
H4 H 0.3828 0.4190 0.2791 0.052 Uiso 1 1 calc R . .
C5 C 0.4624(4) 0.4908(3) 0.2099(2) 0.0449(10) Uani 1 1 d . . .
H5 H 0.3880 0.5338 0.1943 0.054 Uiso 1 1 calc R . .
C6 C 0.5743(4) 0.4979(3) 0.1825(2) 0.0430(9) Uani 1 1 d . . .
H6 H 0.5773 0.5467 0.1485 0.052 Uiso 1 1 calc R . .
C7 C 0.6831(4) 0.4338(3) 0.20406(19) 0.0359(8) Uani 1 1 d . . .
H7 H 0.7602 0.4394 0.1852 0.043 Uiso 1 1 calc R . .
N1 N 0.7533(3) 0.0634(2) 0.12859(14) 0.0270(6) Uani 1 1 d . . .
C8 C 0.8564(3) 0.0430(2) 0.09945(17) 0.0292(7) Uani 1 1 d . . .
C9 C 0.8486(4) -0.0348(3) 0.05305(19) 0.0378(8) Uani 1 1 d . . .
H8 H 0.9230 -0.0508 0.0339 0.045 Uiso 1 1 calc R . .
C10 C 0.7317(4) -0.0882(3) 0.03539(19) 0.0403(8) Uani 1 1 d . . .
H9 H 0.7242 -0.1407 0.0030 0.048 Uiso 1 1 calc R . .
C11 C 0.6243(4) -0.0661(3) 0.06440(19) 0.0379(8) Uani 1 1 d . . .
H10 H 0.5426 -0.1023 0.0519 0.046 Uiso 1 1 calc R . .
C12 C 0.6390(3) 0.0101(2) 0.11204(17) 0.0298(7) Uani 1 1 d . . .
C13 C 0.9805(3) 0.1077(3) 0.11655(18) 0.0320(7) Uani 1 1 d . . .
H11 H 0.9850 0.1482 0.0759 0.038 Uiso 1 1 calc R . .
H12 H 1.0605 0.0640 0.1264 0.038 Uiso 1 1 calc R . .
C14 C 0.5328(4) 0.0299(3) 0.1511(2) 0.0342(7) Uani 1 1 d . . .
H13 H 0.5392 -0.0218 0.1869 0.041 Uiso 1 1 calc R . .
H14 H 0.4438 0.0230 0.1195 0.041 Uiso 1 1 calc R . .
C15 C 0.9887(3) 0.3140(2) 0.15339(18) 0.0275(7) Uani 1 1 d . . .
C16 C 0.9110(4) 0.3394(3) 0.08966(18) 0.0310(7) Uani 1 1 d . . .
H15 H 0.8575 0.2908 0.0616 0.037 Uiso 1 1 calc R . .
C17 C 0.9131(4) 0.4376(3) 0.0678(2) 0.0369(8) Uani 1 1 d . . .
H16 H 0.8626 0.4556 0.0237 0.044 Uiso 1 1 calc R . .
C18 C 0.9876(4) 0.5095(3) 0.1090(2) 0.0382(8) Uani 1 1 d . . .
H17 H 0.9870 0.5765 0.0936 0.046 Uiso 1 1 calc R . .
C19 C 1.0630(4) 0.4831(3) 0.1727(2) 0.0374(8) Uani 1 1 d . . .
H18 H 1.1133 0.5324 0.2015 0.045 Uiso 1 1 calc R . .
C20 C 1.0655(3) 0.3854(3) 0.19495(18) 0.0310(7) Uani 1 1 d . . .
H19 H 1.1193 0.3672 0.2382 0.037 Uiso 1 1 calc R . .
C21 C 0.4640(3) 0.2313(2) 0.12190(17) 0.0285(7) Uani 1 1 d . . .
C22 C 0.5278(4) 0.2561(3) 0.07014(19) 0.0357(8) Uani 1 1 d . . .
H20 H 0.6150 0.2311 0.0709 0.043 Uiso 1 1 calc R . .
C23 C 0.4639(4) 0.3175(3) 0.0171(2) 0.0430(9) Uani 1 1 d . . .
H21 H 0.5063 0.3340 -0.0190 0.052 Uiso 1 1 calc R . .
C24 C 0.3372(4) 0.3545(3) 0.0174(2) 0.0458(10) Uani 1 1 d . . .
H22 H 0.2933 0.3973 -0.0184 0.055 Uiso 1 1 calc R . .
C25 C 0.2749(4) 0.3295(3) 0.0690(2) 0.0444(10) Uani 1 1 d . . .
H23 H 0.1880 0.3551 0.0685 0.053 Uiso 1 1 calc R . .
C26 C 0.3371(4) 0.2679(3) 0.1214(2) 0.0367(8) Uani 1 1 d . . .
H24 H 0.2935 0.2507 0.1569 0.044 Uiso 1 1 calc R . .
C27 C 0.2772(4) 0.7273(3) 0.1241(2) 0.0440(9) Uani 1 1 d . . .
F1 F 0.2547(3) 0.6452(2) 0.08669(14) 0.0607(7) Uani 1 1 d . . .
F2 F 0.2121(3) 0.7154(2) 0.17567(13) 0.0591(7) Uani 1 1 d . . .
F3 F 0.4084(3) 0.7360(2) 0.15050(14) 0.0613(7) Uani 1 1 d . . .
S3 S 0.21783(11) 0.83667(8) 0.07386(6) 0.0425(2) Uani 1 1 d . . .
O1 O 0.2368(3) 0.9175(2) 0.12201(16) 0.0487(7) Uani 1 1 d . . .
O2 O 0.2959(3) 0.8367(2) 0.02409(16) 0.0500(8) Uani 1 1 d . . .
O3 O 0.0776(3) 0.8120(3) 0.04532(19) 0.0611(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.063(3) . ?
Pd1 N1 2.091(3) . ?
Pd1 S1 2.3010(10) . ?
Pd1 S2 2.3172(10) . ?
S1 C15 1.796(3) . ?
S1 C13 1.831(4) . ?
S2 C21 1.795(3) . ?
S2 C14 1.831(4) . ?
C1 C2 1.479(5) . ?
C2 C7 1.393(5) . ?
C2 C3 1.402(5) . ?
C3 C4 1.379(6) . ?
C4 C5 1.359(7) . ?
C5 C6 1.379(6) . ?
C6 C7 1.397(6) . ?
N1 C8 1.344(4) . ?
N1 C12 1.347(4) . ?
C8 C9 1.390(5) . ?
C8 C13 1.511(5) . ?
C9 C10 1.371(6) . ?
C10 C11 1.385(6) . ?
C11 C12 1.385(5) . ?
C12 C14 1.498(5) . ?
C15 C16 1.388(5) . ?
C15 C20 1.392(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.383(6) . ?
C18 C19 1.384(6) . ?
C19 C20 1.383(5) . ?
C21 C22 1.384(5) . ?
C21 C26 1.385(5) . ?
C22 C23 1.389(5) . ?
C23 C24 1.388(6) . ?
C24 C25 1.372(6) . ?
C25 C26 1.377(6) . ?
C27 F1 1.324(5) . ?
C27 F3 1.332(5) . ?
C27 F2 1.359(5) . ?
C27 S3 1.807(5) . ?
S3 O2 1.411(3) . ?
S3 O1 1.436(3) . ?
S3 O3 1.457(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N1 179.63(13) . . ?
C1 Pd1 S1 94.55(11) . . ?
N1 Pd1 S1 85.34(8) . . ?
C1 Pd1 S2 95.04(10) . . ?
N1 Pd1 S2 85.11(8) . . ?
S1 Pd1 S2 168.93(3) . . ?
C15 S1 C13 104.17(17) . . ?
C15 S1 Pd1 102.22(11) . . ?
C13 S1 Pd1 99.42(12) . . ?
C21 S2 C14 102.19(17) . . ?
C21 S2 Pd1 104.31(11) . . ?
C14 S2 Pd1 96.65(12) . . ?
C2 C1 Pd1 110.2(2) . . ?
C7 C2 C3 118.4(3) . . ?
C7 C2 C1 121.1(3) . . ?
C3 C2 C1 120.4(3) . . ?
C4 C3 C2 120.5(4) . . ?
C5 C4 C3 120.9(4) . . ?
C4 C5 C6 119.8(4) . . ?
C5 C6 C7 120.5(4) . . ?
C2 C7 C6 119.7(4) . . ?
C8 N1 C12 120.5(3) . . ?
C8 N1 Pd1 120.1(2) . . ?
C12 N1 Pd1 119.4(2) . . ?
N1 C8 C9 120.8(3) . . ?
N1 C8 C13 119.0(3) . . ?
C9 C8 C13 120.2(3) . . ?
C10 C9 C8 118.8(4) . . ?
C9 C10 C11 120.5(3) . . ?
C10 C11 C12 118.3(4) . . ?
N1 C12 C11 121.1(3) . . ?
N1 C12 C14 117.9(3) . . ?
C11 C12 C14 120.8(3) . . ?
C8 C13 S1 114.6(2) . . ?
C12 C14 S2 114.8(2) . . ?
C16 C15 C20 120.8(3) . . ?
C16 C15 S1 122.8(3) . . ?
C20 C15 S1 116.3(3) . . ?
C15 C16 C17 118.5(3) . . ?
C18 C17 C16 121.2(4) . . ?
C17 C18 C19 119.5(4) . . ?
C20 C19 C18 120.5(4) . . ?
C19 C20 C15 119.5(3) . . ?
C22 C21 C26 120.5(3) . . ?
C22 C21 S2 121.6(3) . . ?
C26 C21 S2 117.9(3) . . ?
C21 C22 C23 119.8(3) . . ?
C24 C23 C22 119.2(4) . . ?
C25 C24 C23 120.5(4) . . ?
C24 C25 C26 120.6(4) . . ?
C25 C26 C21 119.4(4) . . ?
F1 C27 F3 109.3(4) . . ?
F1 C27 F2 106.3(4) . . ?
F3 C27 F2 109.2(3) . . ?
F1 C27 S3 111.5(3) . . ?
F3 C27 S3 109.5(3) . . ?
F2 C27 S3 111.1(3) . . ?
O2 S3 O1 117.6(2) . . ?
O2 S3 O3 112.6(2) . . ?
O1 S3 O3 114.1(2) . . ?
O2 S3 C27 102.84(19) . . ?
O1 S3 C27 105.1(2) . . ?
O3 S3 C27 102.3(2) . . ?

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
C1 Pd1 S1 C15 -65.47(16) . . . . ?
N1 Pd1 S1 C15 114.88(14) . . . . ?
S2 Pd1 S1 C15 84.5(2) . . . . ?
C1 Pd1 S1 C13 -172.32(16) . . . . ?
N1 Pd1 S1 C13 8.03(14) . . . . ?
S2 Pd1 S1 C13 -22.4(2) . . . . ?
C1 Pd1 S2 C21 93.29(16) . . . . ?
N1 Pd1 S2 C21 -87.06(14) . . . . ?
S1 Pd1 S2 C21 -56.6(2) . . . . ?
C1 Pd1 S2 C14 -162.29(16) . . . . ?
N1 Pd1 S2 C14 17.37(15) . . . . ?
S1 Pd1 S2 C14 47.8(2) . . . . ?
N1 Pd1 C1 C2 -159(28) . . . . ?
S1 Pd1 C1 C2 128.0(3) . . . . ?
S2 Pd1 C1 C2 -46.5(3) . . . . ?
Pd1 C1 C2 C7 -78.3(4) . . . . ?
Pd1 C1 C2 C3 99.3(3) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C3 C4 -176.2(3) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C3 C2 C7 C6 -1.8(5) . . . . ?
C1 C2 C7 C6 175.7(3) . . . . ?
C5 C6 C7 C2 0.6(6) . . . . ?
C1 Pd1 N1 C8 -77(22) . . . . ?
S1 Pd1 N1 C8 -3.7(2) . . . . ?
S2 Pd1 N1 C8 170.7(2) . . . . ?
C1 Pd1 N1 C12 102(22) . . . . ?
S1 Pd1 N1 C12 175.3(2) . . . . ?
S2 Pd1 N1 C12 -10.3(2) . . . . ?
C12 N1 C8 C9 -1.6(5) . . . . ?
Pd1 N1 C8 C9 177.3(3) . . . . ?
C12 N1 C8 C13 176.9(3) . . . . ?
Pd1 N1 C8 C13 -4.1(4) . . . . ?
N1 C8 C9 C10 2.5(5) . . . . ?
C13 C8 C9 C10 -176.0(3) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C8 N1 C12 C11 -0.5(5) . . . . ?
Pd1 N1 C12 C11 -179.5(3) . . . . ?
C8 N1 C12 C14 174.2(3) . . . . ?
Pd1 N1 C12 C14 -4.7(4) . . . . ?
C10 C11 C12 N1 1.7(5) . . . . ?
C10 C11 C12 C14 -172.9(3) . . . . ?
N1 C8 C13 S1 12.1(4) . . . . ?
C9 C8 C13 S1 -169.4(3) . . . . ?
C15 S1 C13 C8 -117.8(3) . . . . ?
Pd1 S1 C13 C8 -12.5(3) . . . . ?
N1 C12 C14 S2 22.7(4) . . . . ?
C11 C12 C14 S2 -162.6(3) . . . . ?
C21 S2 C14 C12 80.6(3) . . . . ?
Pd1 S2 C14 C12 -25.6(3) . . . . ?
C13 S1 C15 C16 39.5(3) . . . . ?
Pd1 S1 C15 C16 -63.7(3) . . . . ?
C13 S1 C15 C20 -144.7(3) . . . . ?
Pd1 S1 C15 C20 112.2(2) . . . . ?
C20 C15 C16 C17 1.0(5) . . . . ?
S1 C15 C16 C17 176.7(3) . . . . ?
C15 C16 C17 C18 -1.9(5) . . . . ?
C16 C17 C18 C19 1.0(6) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 C15 -1.7(5) . . . . ?
C16 C15 C20 C19 0.8(5) . . . . ?
S1 C15 C20 C19 -175.2(3) . . . . ?
C14 S2 C21 C22 -73.1(3) . . . . ?
Pd1 S2 C21 C22 27.2(3) . . . . ?
C14 S2 C21 C26 107.6(3) . . . . ?
Pd1 S2 C21 C26 -152.2(3) . . . . ?
C26 C21 C22 C23 -0.4(6) . . . . ?
S2 C21 C22 C23 -179.8(3) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
C24 C25 C26 C21 0.2(6) . . . . ?
C22 C21 C26 C25 -0.2(6) . . . . ?
S2 C21 C26 C25 179.2(3) . . . . ?
F1 C27 S3 O2 -61.8(4) . . . . ?
F3 C27 S3 O2 59.2(4) . . . . ?
F2 C27 S3 O2 179.8(3) . . . . ?
F1 C27 S3 O1 174.5(3) . . . . ?
F3 C27 S3 O1 -64.5(3) . . . . ?
F2 C27 S3 O1 56.2(3) . . . . ?
F1 C27 S3 O3 55.1(4) . . . . ?
F3 C27 S3 O3 176.1(3) . . . . ?
F2 C27 S3 O3 -63.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.869
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.114
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN/Et2O'
####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1491480'
_audit_update_record             
;
2016-07-07 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 N6 Pd2 S4, 2(C F3 O3 S), 2(C2 H3 N) '
_chemical_formula_sum            'C40 H34 F6 N8 O6 Pd2 S6'
_chemical_formula_weight         1241.91

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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.8556(15)
_cell_length_b                   12.2946(14)
_cell_length_c                   16.8688(19)
_cell_angle_alpha                74.287(4)
_cell_angle_beta                 85.564(5)
_cell_angle_gamma                81.418(4)
_cell_volume                     2338.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8218
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle-like
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8076
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
  Absorption correction was performed using REQAB (Rigaku, 1998) program. 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28245
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10659
_reflns_number_gt                9426
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.6'
_computing_publication_material  'Mercury 3.6'

_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)+(0.0537P)²+0.8290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10659
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_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 0.164735(15) 0.263805(14) 0.333206(11) 0.01785(6) Uani 1 1 d . . .
Pd2 Pd 0.285471(15) 0.573691(15) 0.253600(11) 0.01825(6) Uani 1 1 d . . .
S1 S -0.09940(6) 0.17952(6) 0.45071(4) 0.02966(15) Uani 1 1 d . . .
S2 S 0.24933(6) 0.56736(7) 0.44094(4) 0.03029(15) Uani 1 1 d . . .
S3 S 0.19689(7) 0.83644(6) 0.10047(5) 0.03533(17) Uani 1 1 d . . .
S4 S 0.25405(6) 0.25850(6) 0.15126(4) 0.02820(15) Uani 1 1 d . . .
N1 N 0.05700(17) 0.40085(17) 0.35493(12) 0.0192(4) Uani 1 1 d . . .
N2 N 0.13041(19) 0.18488(17) 0.46034(13) 0.0216(4) Uani 1 1 d . . .
N3 N 0.40745(18) 0.60660(17) 0.32003(13) 0.0218(4) Uani 1 1 d . . .
N4 N 0.15181(17) 0.55310(17) 0.19170(12) 0.0199(4) Uani 1 1 d . . .
N5 N 0.35851(19) 0.64636(18) 0.13527(13) 0.0230(4) Uani 1 1 d . . .
N6 N 0.25287(18) 0.12351(18) 0.30408(13) 0.0231(4) Uani 1 1 d . . .
C1 C -0.0563(2) 0.3927(2) 0.35500(15) 0.0209(5) Uani 1 1 d . . .
C2 C -0.1388(2) 0.4822(2) 0.36194(16) 0.0263(5) Uani 1 1 d . . .
H2A H -0.2175 0.4761 0.3604 0.032 Uiso 1 1 calc R . .
C3 C -0.1049(2) 0.5805(2) 0.37119(18) 0.0286(6) Uani 1 1 d . . .
H3A H -0.1601 0.6436 0.3748 0.034 Uiso 1 1 calc R . .
C4 C 0.0104(2) 0.5868(2) 0.37511(16) 0.0250(5) Uani 1 1 d . . .
H4A H 0.0342 0.6530 0.3838 0.030 Uiso 1 1 calc R . .
C5 C 0.0910(2) 0.4955(2) 0.36626(14) 0.0198(5) Uani 1 1 d . . .
C6 C -0.0876(2) 0.2814(2) 0.35022(16) 0.0233(5) Uani 1 1 d . . .
H6A H -0.0292 0.2475 0.3155 0.028 Uiso 1 1 calc R . .
H6B H -0.1615 0.2954 0.3231 0.028 Uiso 1 1 calc R . .
C7 C 0.2161(2) 0.4970(2) 0.36545(14) 0.0192(5) Uani 1 1 d . . .
H7A H 0.2536 0.4162 0.3819 0.023 Uiso 1 1 calc R . .
C8 C 0.0305(2) 0.1626(2) 0.49985(16) 0.0225(5) Uani 1 1 d . . .
C9 C 0.2240(2) 0.1688(2) 0.50602(16) 0.0257(5) Uani 1 1 d . . .
H9A H 0.2944 0.1869 0.4783 0.031 Uiso 1 1 calc R . .
C10 C 0.2217(2) 0.1277(2) 0.59054(16) 0.0286(6) Uani 1 1 d . . .
H10A H 0.2888 0.1180 0.6205 0.034 Uiso 1 1 calc R . .
C11 C 0.1189(3) 0.1007(2) 0.63094(17) 0.0333(6) Uani 1 1 d . . .
H11A H 0.1149 0.0700 0.6890 0.040 Uiso 1 1 calc R . .
C12 C 0.0231(3) 0.1189(2) 0.58576(17) 0.0302(6) Uani 1 1 d . . .
H12A H -0.0481 0.1020 0.6126 0.036 Uiso 1 1 calc R . .
C13 C 0.3825(2) 0.6032(2) 0.39992(16) 0.0237(5) Uani 1 1 d . . .
C14 C 0.5107(2) 0.6361(2) 0.28836(17) 0.0266(5) Uani 1 1 d . . .
H14A H 0.5309 0.6363 0.2327 0.032 Uiso 1 1 calc R . .
C15 C 0.5874(2) 0.6659(2) 0.33352(18) 0.0314(6) Uani 1 1 d . . .
H15A H 0.6580 0.6884 0.3088 0.038 Uiso 1 1 calc R . .
C16 C 0.5603(3) 0.6626(2) 0.41535(19) 0.0332(6) Uani 1 1 d . . .
H16A H 0.6120 0.6829 0.4475 0.040 Uiso 1 1 calc R . .
C17 C 0.4572(2) 0.6293(2) 0.44971(17) 0.0284(6) Uani 1 1 d . . .
H17A H 0.4376 0.6243 0.5062 0.034 Uiso 1 1 calc R . .
C18 C 0.0786(2) 0.6486(2) 0.16159(16) 0.0231(5) Uani 1 1 d . . .
C19 C -0.0146(2) 0.6461(2) 0.11811(17) 0.0287(6) Uani 1 1 d . . .
H19A H -0.0655 0.7136 0.0973 0.034 Uiso 1 1 calc R . .
C20 C -0.0329(2) 0.5432(3) 0.10525(18) 0.0317(6) Uani 1 1 d . . .
H20A H -0.0962 0.5398 0.0751 0.038 Uiso 1 1 calc R . .
C21 C 0.0415(2) 0.4462(2) 0.13660(16) 0.0265(5) Uani 1 1 d . . .
H21A H 0.0290 0.3754 0.1286 0.032 Uiso 1 1 calc R . .
C22 C 0.1353(2) 0.4516(2) 0.18008(15) 0.0206(5) Uani 1 1 d . . .
C23 C 0.1040(2) 0.7561(2) 0.17831(17) 0.0274(5) Uani 1 1 d . . .
H23A H 0.1402 0.7362 0.2322 0.033 Uiso 1 1 calc R . .
H23B H 0.0311 0.8055 0.1826 0.033 Uiso 1 1 calc R . .
C24 C 0.2175(2) 0.3518(2) 0.21862(15) 0.0203(5) Uani 1 1 d . . .
H24A H 0.2892 0.3816 0.2255 0.024 Uiso 1 1 calc R . .
C25 C 0.3190(2) 0.7445(2) 0.08180(16) 0.0264(5) Uani 1 1 d . . .
C26 C 0.4524(2) 0.5821(3) 0.11146(17) 0.0300(6) Uani 1 1 d . . .
H26A H 0.4782 0.5100 0.1474 0.036 Uiso 1 1 calc R . .
C27 C 0.5116(3) 0.6177(3) 0.03685(19) 0.0361(7) Uani 1 1 d . . .
H27A H 0.5777 0.5721 0.0223 0.043 Uiso 1 1 calc R . .
C28 C 0.4716(3) 0.7216(3) -0.01567(19) 0.0411(8) Uani 1 1 d . . .
H28A H 0.5113 0.7489 -0.0666 0.049 Uiso 1 1 calc R . .
C29 C 0.3752(3) 0.7850(3) 0.00543(18) 0.0362(7) Uani 1 1 d . . .
H29A H 0.3465 0.8555 -0.0311 0.043 Uiso 1 1 calc R . .
C30 C 0.2879(2) 0.1305(2) 0.22484(17) 0.0275(6) Uani 1 1 d . . .
C31 C 0.2731(2) 0.0215(2) 0.36015(18) 0.0302(6) Uani 1 1 d . . .
H31A H 0.2489 0.0161 0.4159 0.036 Uiso 1 1 calc R . .
C32 C 0.3277(3) -0.0750(3) 0.3396(2) 0.0447(8) Uani 1 1 d . . .
H32A H 0.3399 -0.1459 0.3801 0.054 Uiso 1 1 calc R . .
C33 C 0.3646(4) -0.0658(3) 0.2579(2) 0.0530(10) Uani 1 1 d . . .
H33A H 0.4023 -0.1308 0.2420 0.064 Uiso 1 1 calc R . .
C34 C 0.3464(3) 0.0363(3) 0.2012(2) 0.0416(7) Uani 1 1 d . . .
H34A H 0.3732 0.0436 0.1457 0.050 Uiso 1 1 calc R . .
S5 S 0.47036(5) -0.30109(6) 0.65957(4) 0.02707(14) Uani 1 1 d . . .
O1 O 0.37694(18) -0.35810(18) 0.64959(15) 0.0407(5) Uani 1 1 d . . .
O2 O 0.50224(19) -0.3201(2) 0.74320(13) 0.0420(5) Uani 1 1 d . . .
O3 O 0.56435(17) -0.30558(19) 0.60051(13) 0.0366(5) Uani 1 1 d . . .
C35 C 0.4095(3) -0.1511(3) 0.6298(2) 0.0357(7) Uani 1 1 d . . .
F1 F 0.4810(2) -0.08289(18) 0.63812(19) 0.0739(8) Uani 1 1 d . . .
F2 F 0.38028(19) -0.11984(19) 0.55172(13) 0.0585(6) Uani 1 1 d . . .
F3 F 0.31427(18) -0.13191(17) 0.67449(14) 0.0537(5) Uani 1 1 d . . .
S6 S -0.23873(6) 0.90673(6) 0.15014(4) 0.03093(15) Uani 1 1 d . . .
O4 O -0.3032(3) 1.0084(2) 0.16281(18) 0.0636(8) Uani 1 1 d . . .
O5 O -0.1398(2) 0.9224(2) 0.09549(14) 0.0472(6) Uani 1 1 d . . .
O6 O -0.2191(2) 0.8138(2) 0.22244(14) 0.0484(6) Uani 1 1 d . . .
C36 C -0.3332(3) 0.8565(3) 0.09152(19) 0.0353(6) Uani 1 1 d . . .
F4 F -0.2872(2) 0.7587(2) 0.07562(18) 0.0699(7) Uani 1 1 d . . .
F5 F -0.43259(17) 0.8376(2) 0.13128(14) 0.0621(6) Uani 1 1 d . . .
F6 F -0.3560(2) 0.9299(2) 0.01956(13) 0.0628(6) Uani 1 1 d . . .
N7 N 0.0257(3) 0.0690(4) 0.2316(2) 0.0758(12) Uani 1 1 d . . .
C37 C 0.0244(3) 0.0914(3) 0.1625(2) 0.0435(8) Uani 1 1 d . . .
C38 C 0.0222(3) 0.1235(3) 0.0735(2) 0.0458(8) Uani 1 1 d . . .
H38A H 0.0162 0.2066 0.0530 0.069 Uiso 1 1 calc R . .
H38B H -0.0437 0.0970 0.0564 0.069 Uiso 1 1 calc R . .
H38C H 0.0926 0.0885 0.0508 0.069 Uiso 1 1 calc R . .
N8 N 0.7761(3) 0.4286(3) 0.0143(2) 0.0623(9) Uani 1 1 d . . .
C39 C 0.7656(3) 0.3640(3) 0.0749(2) 0.0452(8) Uani 1 1 d . . .
C40 C 0.7497(4) 0.2819(4) 0.1546(2) 0.0598(10) Uani 1 1 d . . .
H40A H 0.6743 0.3019 0.1790 0.090 Uiso 1 1 calc R . .
H40B H 0.8089 0.2837 0.1915 0.090 Uiso 1 1 calc R . .
H40C H 0.7553 0.2052 0.1467 0.090 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
Pd1 N6 2.037(2) . ?
Pd1 C24 2.045(2) . ?
Pd1 N1 2.055(2) . ?
Pd1 N2 2.136(2) . ?
Pd2 C7 2.038(2) . ?
Pd2 N3 2.045(2) . ?
Pd2 N4 2.046(2) . ?
Pd2 N5 2.128(2) . ?
S1 C8 1.764(3) . ?
S1 C6 1.824(3) . ?
S2 C13 1.743(3) . ?
S2 C7 1.817(2) . ?
S3 C25 1.762(3) . ?
S3 C23 1.820(3) . ?
S4 C30 1.734(3) . ?
S4 C24 1.810(3) . ?
N1 C5 1.351(3) . ?
N1 C1 1.361(3) . ?
N2 C8 1.340(3) . ?
N2 C9 1.360(3) . ?
N3 C13 1.348(3) . ?
N3 C14 1.357(3) . ?
N4 C18 1.353(3) . ?
N4 C22 1.359(3) . ?
N5 C25 1.340(3) . ?
N5 C26 1.366(4) . ?
N6 C31 1.352(3) . ?
N6 C30 1.352(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.495(3) . ?
C2 C3 1.380(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.395(3) . ?
C5 C7 1.484(3) . ?
C8 C12 1.403(4) . ?
C9 C10 1.377(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.373(4) . ?
C13 C17 1.392(4) . ?
C14 C15 1.379(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.382(4) . ?
C18 C19 1.382(4) . ?
C18 C23 1.500(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.377(4) . ?
C21 C22 1.398(4) . ?
C22 C24 1.479(3) . ?
C25 C29 1.404(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.383(5) . ?
C28 C29 1.364(5) . ?
C30 C34 1.397(4) . ?
C31 C32 1.381(4) . ?
C32 C33 1.393(5) . ?
C33 C34 1.355(5) . ?
S5 O2 1.437(2) . ?
S5 O1 1.439(2) . ?
S5 O3 1.441(2) . ?
S5 C35 1.826(3) . ?
C35 F1 1.317(4) . ?
C35 F2 1.326(4) . ?
C35 F3 1.336(4) . ?
S6 O4 1.424(3) . ?
S6 O6 1.434(2) . ?
S6 O5 1.437(2) . ?
S6 C36 1.823(3) . ?
C36 F6 1.321(4) . ?
C36 F5 1.329(4) . ?
C36 F4 1.331(4) . ?
N7 C37 1.125(4) . ?
C37 C38 1.446(5) . ?
N8 C39 1.124(5) . ?
C39 C40 1.464(6) . ?

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
N6 Pd1 C24 85.54(9) . . ?
N6 Pd1 N1 172.03(8) . . ?
C24 Pd1 N1 94.09(9) . . ?
N6 Pd1 N2 97.07(8) . . ?
C24 Pd1 N2 170.32(9) . . ?
N1 Pd1 N2 84.61(8) . . ?
C7 Pd2 N3 85.18(9) . . ?
C7 Pd2 N4 92.76(9) . . ?
N3 Pd2 N4 173.97(8) . . ?
C7 Pd2 N5 177.29(9) . . ?
N3 Pd2 N5 96.25(8) . . ?
N4 Pd2 N5 86.04(8) . . ?
C8 S1 C6 107.78(12) . . ?
C13 S2 C7 98.67(12) . . ?
C25 S3 C23 109.32(12) . . ?
C30 S4 C24 99.22(12) . . ?
C5 N1 C1 120.1(2) . . ?
C5 N1 Pd1 124.93(16) . . ?
C1 N1 Pd1 114.97(16) . . ?
C8 N2 C9 118.3(2) . . ?
C8 N2 Pd1 129.29(18) . . ?
C9 N2 Pd1 111.97(17) . . ?
C13 N3 C14 117.4(2) . . ?
C13 N3 Pd2 118.11(17) . . ?
C14 N3 Pd2 124.41(18) . . ?
C18 N4 C22 120.7(2) . . ?
C18 N4 Pd2 115.67(16) . . ?
C22 N4 Pd2 123.65(16) . . ?
C25 N5 C26 118.0(2) . . ?
C25 N5 Pd2 126.77(18) . . ?
C26 N5 Pd2 115.18(18) . . ?
C31 N6 C30 118.3(2) . . ?
C31 N6 Pd1 122.61(18) . . ?
C30 N6 Pd1 119.04(17) . . ?
N1 C1 C2 121.5(2) . . ?
N1 C1 C6 117.1(2) . . ?
C2 C1 C6 121.4(2) . . ?
C3 C2 C1 118.8(2) . . ?
C2 C3 C4 119.7(2) . . ?
C3 C4 C5 119.6(2) . . ?
N1 C5 C4 120.1(2) . . ?
N1 C5 C7 116.5(2) . . ?
C4 C5 C7 123.4(2) . . ?
C1 C6 S1 113.30(18) . . ?
C5 C7 S2 110.05(17) . . ?
C5 C7 Pd2 114.27(16) . . ?
S2 C7 Pd2 108.81(12) . . ?
N2 C8 C12 121.2(2) . . ?
N2 C8 S1 124.4(2) . . ?
C12 C8 S1 114.4(2) . . ?
N2 C9 C10 123.2(2) . . ?
C9 C10 C11 118.3(3) . . ?
C12 C11 C10 119.1(3) . . ?
C11 C12 C8 119.9(3) . . ?
N3 C13 C17 122.8(2) . . ?
N3 C13 S2 117.85(19) . . ?
C17 C13 S2 119.3(2) . . ?
N3 C14 C15 122.8(3) . . ?
C14 C15 C16 119.1(3) . . ?
C17 C16 C15 119.2(3) . . ?
C16 C17 C13 118.6(3) . . ?
N4 C18 C19 121.3(2) . . ?
N4 C18 C23 116.5(2) . . ?
C19 C18 C23 122.3(2) . . ?
C18 C19 C20 119.0(2) . . ?
C21 C20 C19 119.4(2) . . ?
C20 C21 C22 120.2(2) . . ?
N4 C22 C21 119.4(2) . . ?
N4 C22 C24 116.2(2) . . ?
C21 C22 C24 124.3(2) . . ?
C18 C23 S3 114.41(19) . . ?
C22 C24 S4 110.92(18) . . ?
C22 C24 Pd1 113.62(16) . . ?
S4 C24 Pd1 111.16(12) . . ?
N5 C25 C29 121.8(3) . . ?
N5 C25 S3 124.4(2) . . ?
C29 C25 S3 113.7(2) . . ?
N5 C26 C27 122.6(3) . . ?
C28 C27 C26 118.0(3) . . ?
C29 C28 C27 120.3(3) . . ?
C28 C29 C25 119.1(3) . . ?
N6 C30 C34 121.4(3) . . ?
N6 C30 S4 118.62(19) . . ?
C34 C30 S4 119.9(2) . . ?
N6 C31 C32 122.6(3) . . ?
C31 C32 C33 118.3(3) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C30 119.6(3) . . ?
O2 S5 O1 115.07(15) . . ?
O2 S5 O3 115.11(13) . . ?
O1 S5 O3 114.89(13) . . ?
O2 S5 C35 104.13(15) . . ?
O1 S5 C35 102.63(13) . . ?
O3 S5 C35 102.52(14) . . ?
F1 C35 F2 107.5(3) . . ?
F1 C35 F3 108.1(3) . . ?
F2 C35 F3 106.4(3) . . ?
F1 C35 S5 112.5(2) . . ?
F2 C35 S5 110.8(2) . . ?
F3 C35 S5 111.2(2) . . ?
O4 S6 O6 115.94(17) . . ?
O4 S6 O5 115.55(18) . . ?
O6 S6 O5 113.51(15) . . ?
O4 S6 C36 103.30(16) . . ?
O6 S6 C36 103.56(14) . . ?
O5 S6 C36 102.52(14) . . ?
F6 C36 F5 107.2(3) . . ?
F6 C36 F4 106.5(3) . . ?
F5 C36 F4 106.4(3) . . ?
F6 C36 S6 112.1(2) . . ?
F5 C36 S6 112.6(2) . . ?
F4 C36 S6 111.6(2) . . ?
N7 C37 C38 178.5(4) . . ?
N8 C39 C40 178.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Pd1 N1 C5 -155.6(5) . . . . ?
C24 Pd1 N1 C5 -68.6(2) . . . . ?
N2 Pd1 N1 C5 101.8(2) . . . . ?
N6 Pd1 N1 C1 22.5(7) . . . . ?
C24 Pd1 N1 C1 109.50(18) . . . . ?
N2 Pd1 N1 C1 -80.12(17) . . . . ?
N6 Pd1 N2 C8 -112.3(2) . . . . ?
C24 Pd1 N2 C8 142.6(5) . . . . ?
N1 Pd1 N2 C8 59.9(2) . . . . ?
N6 Pd1 N2 C9 75.95(18) . . . . ?
C24 Pd1 N2 C9 -29.2(6) . . . . ?
N1 Pd1 N2 C9 -111.88(18) . . . . ?
C7 Pd2 N3 C13 -20.02(19) . . . . ?
N4 Pd2 N3 C13 50.3(8) . . . . ?
N5 Pd2 N3 C13 162.29(18) . . . . ?
C7 Pd2 N3 C14 162.7(2) . . . . ?
N4 Pd2 N3 C14 -127.0(7) . . . . ?
N5 Pd2 N3 C14 -15.0(2) . . . . ?
C7 Pd2 N4 C18 105.91(18) . . . . ?
N3 Pd2 N4 C18 36.0(8) . . . . ?
N5 Pd2 N4 C18 -76.52(18) . . . . ?
C7 Pd2 N4 C22 -74.39(19) . . . . ?
N3 Pd2 N4 C22 -144.3(7) . . . . ?
N5 Pd2 N4 C22 103.18(19) . . . . ?
C7 Pd2 N5 C25 130.5(18) . . . . ?
N3 Pd2 N5 C25 -107.7(2) . . . . ?
N4 Pd2 N5 C25 66.7(2) . . . . ?
C7 Pd2 N5 C26 -46.4(19) . . . . ?
N3 Pd2 N5 C26 75.41(19) . . . . ?
N4 Pd2 N5 C26 -110.20(19) . . . . ?
C24 Pd1 N6 C31 169.9(2) . . . . ?
N1 Pd1 N6 C31 -102.5(6) . . . . ?
N2 Pd1 N6 C31 -0.8(2) . . . . ?
C24 Pd1 N6 C30 -13.4(2) . . . . ?
N1 Pd1 N6 C30 74.2(6) . . . . ?
N2 Pd1 N6 C30 175.93(19) . . . . ?
C5 N1 C1 C2 3.6(4) . . . . ?
Pd1 N1 C1 C2 -174.57(19) . . . . ?
C5 N1 C1 C6 -174.3(2) . . . . ?
Pd1 N1 C1 C6 7.5(3) . . . . ?
N1 C1 C2 C3 -1.7(4) . . . . ?
C6 C1 C2 C3 176.1(2) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 C3 C4 C5 2.6(4) . . . . ?
C1 N1 C5 C4 -2.3(3) . . . . ?
Pd1 N1 C5 C4 175.70(18) . . . . ?
C1 N1 C5 C7 179.9(2) . . . . ?
Pd1 N1 C5 C7 -2.1(3) . . . . ?
C3 C4 C5 N1 -0.8(4) . . . . ?
C3 C4 C5 C7 176.9(2) . . . . ?
N1 C1 C6 S1 87.1(2) . . . . ?
C2 C1 C6 S1 -90.8(3) . . . . ?
C8 S1 C6 C1 -55.3(2) . . . . ?
N1 C5 C7 S2 -142.88(18) . . . . ?
C4 C5 C7 S2 39.4(3) . . . . ?
N1 C5 C7 Pd2 94.4(2) . . . . ?
C4 C5 C7 Pd2 -83.4(3) . . . . ?
C13 S2 C7 C5 -158.78(17) . . . . ?
C13 S2 C7 Pd2 -32.87(14) . . . . ?
N3 Pd2 C7 C5 153.41(18) . . . . ?
N4 Pd2 C7 C5 -20.91(18) . . . . ?
N5 Pd2 C7 C5 -84.6(19) . . . . ?
N3 Pd2 C7 S2 29.99(12) . . . . ?
N4 Pd2 C7 S2 -144.33(12) . . . . ?
N5 Pd2 C7 S2 152.0(18) . . . . ?
C9 N2 C8 C12 -2.9(4) . . . . ?
Pd1 N2 C8 C12 -174.27(18) . . . . ?
C9 N2 C8 S1 179.54(19) . . . . ?
Pd1 N2 C8 S1 8.2(3) . . . . ?
C6 S1 C8 N2 -22.7(2) . . . . ?
C6 S1 C8 C12 159.65(19) . . . . ?
C8 N2 C9 C10 2.0(4) . . . . ?
Pd1 N2 C9 C10 174.8(2) . . . . ?
N2 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 -1.8(4) . . . . ?
C10 C11 C12 C8 1.0(4) . . . . ?
N2 C8 C12 C11 1.5(4) . . . . ?
S1 C8 C12 C11 179.3(2) . . . . ?
C14 N3 C13 C17 0.5(4) . . . . ?
Pd2 N3 C13 C17 -177.0(2) . . . . ?
C14 N3 C13 S2 179.12(19) . . . . ?
Pd2 N3 C13 S2 1.7(3) . . . . ?
C7 S2 C13 N3 20.2(2) . . . . ?
C7 S2 C13 C17 -161.1(2) . . . . ?
C13 N3 C14 C15 -2.2(4) . . . . ?
Pd2 N3 C14 C15 175.1(2) . . . . ?
N3 C14 C15 C16 2.0(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C13 -1.8(4) . . . . ?
N3 C13 C17 C16 1.5(4) . . . . ?
S2 C13 C17 C16 -177.1(2) . . . . ?
C22 N4 C18 C19 -0.2(4) . . . . ?
Pd2 N4 C18 C19 179.5(2) . . . . ?
C22 N4 C18 C23 179.6(2) . . . . ?
Pd2 N4 C18 C23 -0.7(3) . . . . ?
N4 C18 C19 C20 -0.1(4) . . . . ?
C23 C18 C19 C20 -179.8(3) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C18 N4 C22 C21 -0.1(3) . . . . ?
Pd2 N4 C22 C21 -179.74(18) . . . . ?
C18 N4 C22 C24 -177.5(2) . . . . ?
Pd2 N4 C22 C24 2.8(3) . . . . ?
C20 C21 C22 N4 0.5(4) . . . . ?
C20 C21 C22 C24 177.7(2) . . . . ?
N4 C18 C23 S3 89.3(3) . . . . ?
C19 C18 C23 S3 -91.0(3) . . . . ?
C25 S3 C23 C18 -50.4(2) . . . . ?
N4 C22 C24 S4 -140.51(18) . . . . ?
C21 C22 C24 S4 42.2(3) . . . . ?
N4 C22 C24 Pd1 93.4(2) . . . . ?
C21 C22 C24 Pd1 -83.9(3) . . . . ?
C30 S4 C24 C22 -152.80(18) . . . . ?
C30 S4 C24 Pd1 -25.36(15) . . . . ?
N6 Pd1 C24 C22 148.31(18) . . . . ?
N1 Pd1 C24 C22 -23.71(18) . . . . ?
N2 Pd1 C24 C22 -105.6(5) . . . . ?
N6 Pd1 C24 S4 22.35(13) . . . . ?
N1 Pd1 C24 S4 -149.67(13) . . . . ?
N2 Pd1 C24 S4 128.5(5) . . . . ?
C26 N5 C25 C29 -3.9(4) . . . . ?
Pd2 N5 C25 C29 179.26(19) . . . . ?
C26 N5 C25 S3 178.2(2) . . . . ?
Pd2 N5 C25 S3 1.4(3) . . . . ?
C23 S3 C25 N5 -23.1(3) . . . . ?
C23 S3 C25 C29 158.8(2) . . . . ?
C25 N5 C26 C27 4.1(4) . . . . ?
Pd2 N5 C26 C27 -178.8(2) . . . . ?
N5 C26 C27 C28 -1.4(4) . . . . ?
C26 C27 C28 C29 -1.3(4) . . . . ?
C27 C28 C29 C25 1.4(4) . . . . ?
N5 C25 C29 C28 1.3(4) . . . . ?
S3 C25 C29 C28 179.4(2) . . . . ?
C31 N6 C30 C34 -1.7(4) . . . . ?
Pd1 N6 C30 C34 -178.5(2) . . . . ?
C31 N6 C30 S4 175.8(2) . . . . ?
Pd1 N6 C30 S4 -1.0(3) . . . . ?
C24 S4 C30 N6 16.9(2) . . . . ?
C24 S4 C30 C34 -165.5(2) . . . . ?
C30 N6 C31 C32 -0.1(4) . . . . ?
Pd1 N6 C31 C32 176.6(2) . . . . ?
N6 C31 C32 C33 1.0(5) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C32 C33 C34 C30 -1.8(6) . . . . ?
N6 C30 C34 C33 2.7(5) . . . . ?
S4 C30 C34 C33 -174.8(3) . . . . ?
O2 S5 C35 F1 56.9(3) . . . . ?
O1 S5 C35 F1 177.2(2) . . . . ?
O3 S5 C35 F1 -63.4(3) . . . . ?
O2 S5 C35 F2 177.3(2) . . . . ?
O1 S5 C35 F2 -62.4(2) . . . . ?
O3 S5 C35 F2 57.1(2) . . . . ?
O2 S5 C35 F3 -64.6(2) . . . . ?
O1 S5 C35 F3 55.7(3) . . . . ?
O3 S5 C35 F3 175.2(2) . . . . ?
O4 S6 C36 F6 62.1(3) . . . . ?
O6 S6 C36 F6 -176.6(2) . . . . ?
O5 S6 C36 F6 -58.3(3) . . . . ?
O4 S6 C36 F5 -58.8(3) . . . . ?
O6 S6 C36 F5 62.5(3) . . . . ?
O5 S6 C36 F5 -179.3(2) . . . . ?
O4 S6 C36 F4 -178.4(3) . . . . ?
O6 S6 C36 F4 -57.1(3) . . . . ?
O5 S6 C36 F4 61.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.919
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.114
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN/Et2O'
####################################################################### 
# 
# 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_complex_3a
_database_code_depnum_ccdc_archive 'CCDC 1491481'
_audit_update_record             
;
2016-07-07 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 3a'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H31 Cl2 N7 Pd2 S4'
_chemical_formula_sum            'C36 H31 Cl2 N7 Pd2 S4'
_chemical_formula_weight         973.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.028(2)
_cell_length_b                   11.8922(19)
_cell_length_c                   14.942(3)
_cell_angle_alpha                73.820(4)
_cell_angle_beta                 89.554(5)
_cell_angle_gamma                88.613(6)
_cell_volume                     1881.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5709
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7729
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30687
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8612
_reflns_number_gt                7397
_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    ?
_computing_publication_material  ?

_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)+(0.0791P)²+1.4762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8612
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.01312(3) 0.85916(2) 0.798905(19) 0.02769(10) Uani 1 1 d . . .
Pd2 Pd -0.28518(2) 0.79337(2) 0.688414(19) 0.02524(10) Uani 1 1 d . . .
S3 S 0.09311(9) 0.98007(9) 0.59609(7) 0.0328(2) Uani 1 1 d . . .
Cl1 Cl 0.05960(13) 0.84557(9) 0.95963(7) 0.0491(3) Uani 1 1 d . . .
S5 S 0.31445(11) 0.56286(11) 0.90450(9) 0.0460(3) Uani 1 1 d . . .
S6 S -0.37060(11) 0.70151(11) 0.89402(8) 0.0472(3) Uani 1 1 d . . .
Cl2 Cl -0.34679(8) 0.85702(9) 0.52719(6) 0.0308(2) Uani 1 1 d . . .
S8 S -0.33016(10) 0.52632(9) 0.54580(8) 0.0391(2) Uani 1 1 d . . .
N3 N -0.1339(3) 0.7168(3) 0.6466(2) 0.0239(6) Uani 1 1 d . . .
N2 N -0.0220(3) 0.6829(3) 0.8371(2) 0.0274(7) Uani 1 1 d . . .
N1 N 0.0501(3) 1.0332(3) 0.7551(2) 0.0310(7) Uani 1 1 d . . .
C1 C -0.0212(3) 0.8813(3) 0.6610(3) 0.0272(8) Uani 1 1 d . . .
H1 H -0.1020 0.9222 0.6467 0.033 Uiso 1 1 calc R . .
C8 C -0.2344(4) 0.7428(4) 0.8249(3) 0.0324(8) Uani 1 1 d . . .
H2 H -0.2009 0.8126 0.8402 0.039 Uiso 1 1 calc R . .
C2 C 0.0750(3) 0.7184(3) 0.6041(3) 0.0294(8) Uani 1 1 d . . .
H3 H 0.1504 0.7570 0.5944 0.035 Uiso 1 1 calc R . .
C3 C 0.0651(4) 0.6102(4) 0.5884(3) 0.0334(9) Uani 1 1 d . . .
H4 H 0.1336 0.5733 0.5686 0.040 Uiso 1 1 calc R . .
C9 C -0.1394(4) 0.6480(3) 0.8473(3) 0.0294(8) Uani 1 1 d . . .
C10 C 0.0861(3) 1.0764(3) 0.6644(3) 0.0307(8) Uani 1 1 d . . .
C11 C 0.0373(4) 1.1061(4) 0.8092(3) 0.0417(10) Uani 1 1 d . . .
H5 H 0.0079 1.0767 0.8711 0.050 Uiso 1 1 calc R . .
C4 C -0.1441(4) 0.6102(3) 0.6312(3) 0.0278(8) Uani 1 1 d . . .
C12 C 0.1154(4) 1.1940(4) 0.6284(3) 0.0388(10) Uani 1 1 d . . .
H6 H 0.1416 1.2234 0.5657 0.047 Uiso 1 1 calc R . .
C5 C -0.0263(3) 0.7714(3) 0.6341(2) 0.0240(7) Uani 1 1 d . . .
C7 C -0.2647(4) 0.5523(4) 0.6481(3) 0.0348(9) Uani 1 1 d . . .
H7 H -0.3217 0.6022 0.6727 0.042 Uiso 1 1 calc R . .
H8 H -0.2549 0.4765 0.6966 0.042 Uiso 1 1 calc R . .
C13 C 0.0698(4) 0.6015(3) 0.8518(3) 0.0306(8) Uani 1 1 d . . .
C14 C 0.0449(4) 0.4832(4) 0.8814(3) 0.0361(9) Uani 1 1 d . . .
H9 H 0.1097 0.4270 0.8939 0.043 Uiso 1 1 calc R . .
C6 C -0.0456(4) 0.5558(3) 0.6020(3) 0.0317(8) Uani 1 1 d . . .
H10 H -0.0538 0.4814 0.5912 0.038 Uiso 1 1 calc R . .
N4 N -0.4370(3) 0.8577(3) 0.7374(2) 0.0327(7) Uani 1 1 d . . .
N5 N -0.2376(3) 0.3160(3) 0.6364(3) 0.0433(9) Uani 1 1 d . . .
C23 C -0.5102(4) 0.9423(4) 0.6851(3) 0.0382(9) Uani 1 1 d . . .
H11 H -0.4897 0.9752 0.6215 0.046 Uiso 1 1 calc R . .
C28 C -0.3089(4) 0.3729(3) 0.5673(3) 0.0337(9) Uani 1 1 d . . .
C24 C -0.4666(4) 0.8113(4) 0.8279(3) 0.0395(10) Uani 1 1 d . . .
C19 C 0.1967(4) 0.6473(4) 0.8300(4) 0.0456(11) Uani 1 1 d . . .
H12 H 0.1977 0.7286 0.8348 0.055 Uiso 1 1 calc R . .
H13 H 0.2161 0.6498 0.7647 0.055 Uiso 1 1 calc R . .
C15 C -0.1659(4) 0.5295(4) 0.8744(3) 0.0350(9) Uani 1 1 d . . .
H14 H -0.2478 0.5056 0.8804 0.042 Uiso 1 1 calc R . .
C16 C -0.0724(4) 0.4466(4) 0.8927(3) 0.0384(10) Uani 1 1 d . . .
H15 H -0.0893 0.3655 0.9129 0.046 Uiso 1 1 calc R . .
C20 C 0.3791(4) 0.4760(4) 0.8377(3) 0.0440(11) Uani 1 1 d . . .
C17 C 0.1054(4) 1.2668(4) 0.6864(4) 0.0474(12) Uani 1 1 d . . .
H16 H 0.1257 1.3470 0.6636 0.057 Uiso 1 1 calc R . .
C25 C -0.5700(4) 0.8491(5) 0.8669(4) 0.0469(11) Uani 1 1 d . . .
H17 H -0.5890 0.8161 0.9308 0.056 Uiso 1 1 calc R . .
C29 C -0.3683(4) 0.3202(4) 0.5080(4) 0.0443(11) Uani 1 1 d . . .
H18 H -0.4187 0.3652 0.4591 0.053 Uiso 1 1 calc R . .
C18 C 0.0660(5) 1.2231(4) 0.7767(4) 0.0512(12) Uani 1 1 d . . .
H19 H 0.0586 1.2728 0.8165 0.061 Uiso 1 1 calc R . .
C26 C -0.6129(4) 0.9835(5) 0.7188(4) 0.0459(11) Uani 1 1 d . . .
H20 H -0.6620 1.0440 0.6799 0.055 Uiso 1 1 calc R . .
N8 N 0.3263(4) 0.4697(5) 0.7605(3) 0.0604(12) Uani 1 1 d . . .
C30 C -0.2249(5) 0.1993(4) 0.6491(4) 0.0553(14) Uani 1 1 d . . .
H22 H -0.1751 0.1560 0.6990 0.066 Uiso 1 1 calc R . .
C27 C -0.6430(4) 0.9340(5) 0.8119(4) 0.0517(13) Uani 1 1 d . . .
H23 H -0.7146 0.9594 0.8370 0.062 Uiso 1 1 calc R . .
C38 C 0.4837(5) 0.4099(5) 0.8743(4) 0.0524(12) Uani 1 1 d . . .
H32 H 0.5193 0.4171 0.9300 0.063 Uiso 1 1 calc R . .
C34 C -0.2790(4) 0.1397(4) 0.5949(5) 0.0579(15) Uani 1 1 d . . .
H24 H -0.2666 0.0575 0.6071 0.069 Uiso 1 1 calc R . .
C35 C -0.3521(4) 0.2012(5) 0.5220(4) 0.0538(14) Uani 1 1 d . . .
H25 H -0.3902 0.1624 0.4825 0.065 Uiso 1 1 calc R . .
C31 C 0.5335(6) 0.3353(5) 0.8288(5) 0.0655(16) Uani 1 1 d . . .
H26 H 0.6049 0.2906 0.8519 0.079 Uiso 1 1 calc R . .
C32 C 0.4793(6) 0.3257(6) 0.7492(5) 0.0760(19) Uani 1 1 d . . .
H27 H 0.5100 0.2720 0.7176 0.091 Uiso 1 1 calc R . .
C33 C 0.3824(7) 0.3935(7) 0.7174(5) 0.0754(19) Uani 1 1 d . . .
H28 H 0.3489 0.3892 0.6601 0.091 Uiso 1 1 calc R . .
C36 C -0.3086(10) 0.9904(9) 0.9349(9) 0.113(3) Uani 1 1 d . . .
C37 C -0.2708(11) 0.9013(11) 1.0191(7) 0.140(4) Uani 1 1 d . . .
H29 H -0.3419 0.8738 1.0580 0.210 Uiso 1 1 calc R . .
H30 H -0.2135 0.9349 1.0539 0.210 Uiso 1 1 calc R . .
H31 H -0.2314 0.8354 1.0021 0.210 Uiso 1 1 calc R . .
N6 N -0.3385(14) 1.0541(9) 0.8698(11) 0.207(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.039(3) . ?
Pd1 C1 2.040(4) . ?
Pd1 N2 2.059(3) . ?
Pd1 Cl1 2.4197(11) . ?
Pd2 C8 2.038(4) . ?
Pd2 N4 2.038(3) . ?
Pd2 N3 2.056(3) . ?
Pd2 Cl2 2.4128(10) . ?
S3 C10 1.735(4) . ?
S3 C1 1.824(4) . ?
S5 C20 1.760(5) . ?
S5 C19 1.808(4) . ?
S6 C24 1.741(5) . ?
S6 C8 1.815(4) . ?
S8 C28 1.773(4) . ?
S8 C7 1.802(4) . ?
N3 C5 1.353(5) . ?
N3 C4 1.358(5) . ?
N2 C13 1.359(5) . ?
N2 C9 1.364(5) . ?
N1 C11 1.345(5) . ?
N1 C10 1.368(5) . ?
C1 C5 1.474(5) . ?
C8 C9 1.489(5) . ?
C2 C3 1.377(6) . ?
C2 C5 1.400(5) . ?
C3 C6 1.382(6) . ?
C9 C15 1.391(6) . ?
C10 C12 1.395(6) . ?
C11 C18 1.383(7) . ?
C4 C6 1.380(5) . ?
C4 C7 1.500(6) . ?
C12 C17 1.387(7) . ?
C13 C14 1.386(6) . ?
C13 C19 1.514(6) . ?
C14 C16 1.368(7) . ?
N4 C23 1.344(5) . ?
N4 C24 1.351(6) . ?
N5 C28 1.319(6) . ?
N5 C30 1.350(6) . ?
C23 C26 1.371(6) . ?
C28 C29 1.395(6) . ?
C24 C25 1.398(6) . ?
C15 C16 1.383(6) . ?
C20 N8 1.317(7) . ?
C20 C38 1.405(7) . ?
C17 C18 1.376(8) . ?
C25 C27 1.360(7) . ?
C29 C35 1.380(7) . ?
C26 C27 1.391(8) . ?
N8 C33 1.383(8) . ?
C30 C34 1.364(8) . ?
C38 C31 1.363(8) . ?
C34 C35 1.384(8) . ?
C31 C32 1.369(10) . ?
C32 C33 1.331(10) . ?
C36 N6 1.101(14) . ?
C36 C37 1.457(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 C1 83.35(14) . . ?
N1 Pd1 N2 177.35(13) . . ?
C1 Pd1 N2 94.30(14) . . ?
N1 Pd1 Cl1 92.93(10) . . ?
C1 Pd1 Cl1 176.21(11) . . ?
N2 Pd1 Cl1 89.40(9) . . ?
C8 Pd2 N4 84.23(15) . . ?
C8 Pd2 N3 92.98(14) . . ?
N4 Pd2 N3 175.70(12) . . ?
C8 Pd2 Cl2 178.84(11) . . ?
N4 Pd2 Cl2 94.91(10) . . ?
N3 Pd2 Cl2 87.91(9) . . ?
C10 S3 C1 95.89(18) . . ?
C20 S5 C19 103.8(2) . . ?
C24 S6 C8 97.4(2) . . ?
C28 S8 C7 102.3(2) . . ?
C5 N3 C4 120.3(3) . . ?
C5 N3 Pd2 121.0(2) . . ?
C4 N3 Pd2 118.7(2) . . ?
C13 N2 C9 119.8(3) . . ?
C13 N2 Pd1 121.0(3) . . ?
C9 N2 Pd1 119.1(2) . . ?
C11 N1 C10 119.5(4) . . ?
C11 N1 Pd1 123.7(3) . . ?
C10 N1 Pd1 116.8(3) . . ?
C5 C1 S3 112.7(3) . . ?
C5 C1 Pd1 114.3(3) . . ?
S3 C1 Pd1 106.65(18) . . ?
C9 C8 S6 112.0(3) . . ?
C9 C8 Pd2 114.1(3) . . ?
S6 C8 Pd2 107.4(2) . . ?
C3 C2 C5 119.9(4) . . ?
C2 C3 C6 119.2(4) . . ?
N2 C9 C15 120.4(4) . . ?
N2 C9 C8 116.4(3) . . ?
C15 C9 C8 123.2(4) . . ?
N1 C10 C12 121.0(4) . . ?
N1 C10 S3 117.5(3) . . ?
C12 C10 S3 121.4(3) . . ?
N1 C11 C18 121.4(4) . . ?
N3 C4 C6 120.9(4) . . ?
N3 C4 C7 118.2(3) . . ?
C6 C4 C7 120.9(3) . . ?
C17 C12 C10 118.5(4) . . ?
N3 C5 C2 119.9(3) . . ?
N3 C5 C1 116.4(3) . . ?
C2 C5 C1 123.5(3) . . ?
C4 C7 S8 113.9(3) . . ?
N2 C13 C14 120.3(4) . . ?
N2 C13 C19 116.5(3) . . ?
C14 C13 C19 123.1(4) . . ?
C16 C14 C13 120.6(4) . . ?
C4 C6 C3 119.8(4) . . ?
C23 N4 C24 118.0(4) . . ?
C23 N4 Pd2 124.1(3) . . ?
C24 N4 Pd2 117.9(3) . . ?
C28 N5 C30 116.1(4) . . ?
N4 C23 C26 123.4(4) . . ?
N5 C28 C29 124.1(4) . . ?
N5 C28 S8 118.9(3) . . ?
C29 C28 S8 117.0(4) . . ?
N4 C24 C25 121.6(4) . . ?
N4 C24 S6 117.1(3) . . ?
C25 C24 S6 121.3(4) . . ?
C13 C19 S5 115.1(3) . . ?
C16 C15 C9 119.7(4) . . ?
C14 C16 C15 119.1(4) . . ?
N8 C20 C38 122.9(5) . . ?
N8 C20 S5 120.5(4) . . ?
C38 C20 S5 116.4(4) . . ?
C18 C17 C12 120.0(4) . . ?
C27 C25 C24 119.0(5) . . ?
C35 C29 C28 118.4(5) . . ?
C17 C18 C11 119.5(4) . . ?
C23 C26 C27 118.0(5) . . ?
C20 N8 C33 114.8(5) . . ?
N5 C30 C34 124.3(5) . . ?
C25 C27 C26 120.0(4) . . ?
C31 C38 C20 119.2(6) . . ?
C30 C34 C35 118.8(5) . . ?
C29 C35 C34 118.4(5) . . ?
C38 C31 C32 119.0(6) . . ?
C33 C32 C31 118.4(6) . . ?
C32 C33 N8 125.6(6) . . ?
N6 C36 C37 177.1(12) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.133
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CD3CN'
