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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_IAXSB27_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 F2 N2 O4 Pd2'
_chemical_formula_weight         579.16

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'
Pd Pd -0.9988 1.0072 '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'

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

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

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

_cell_length_a                   19.3777(18)
_cell_length_b                   8.1701(9)
_cell_length_c                   13.6078(12)
_cell_angle_alpha                90
_cell_angle_beta                 116.645(3)
_cell_angle_gamma                90
_cell_volume                     1925.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7284
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.09

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.914
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25530
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.352
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2950
_reflns_number_gt                2159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0204P)²+4.1732P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2950
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.05191(2) 0.98910(3) 0.19811(2) 0.02351(7) Uani 1 1 d . . . . .
F1N F 0.33469(10) 0.7623(3) 0.45148(16) 0.0542(6) Uani 1 1 d . . . . .
O1 O -0.03571(12) 1.1631(3) 0.10254(16) 0.0410(6) Uani 1 1 d . . . . .
O2 O 0.11279(11) 1.1600(2) 0.31495(15) 0.0270(4) Uani 1 1 d . . . . .
N1 N 0.00196(15) 0.8076(4) 0.0861(2) 0.0395(7) Uani 1 1 d . . . . .
H1N H 0.0159(19) 0.823(4) 0.034(3) 0.047 Uiso 1 1 d . U . . .
H1NA H -0.044(2) 0.806(5) 0.061(3) 0.047 Uiso 1 1 d . U . . .
C1 C 0.13214(15) 0.8236(3) 0.2654(2) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.20741(15) 0.8542(4) 0.3443(2) 0.0253(6) Uani 1 1 d . . . . .
H5 H 0.2221 0.9602 0.3755 0.030 Uiso 1 1 calc R U . . .
C3 C 0.25993(18) 0.7290(4) 0.3760(2) 0.0344(7) Uani 1 1 d . . . . .
C4 C 0.2432(2) 0.5747(4) 0.3356(3) 0.0448(9) Uani 1 1 d . . . . .
H1 H 0.2817 0.4919 0.3596 0.054 Uiso 1 1 calc R U . . .
C5 C 0.1677(2) 0.5410(4) 0.2576(3) 0.0437(9) Uani 1 1 d . . . . .
H2 H 0.1540 0.4335 0.2286 0.052 Uiso 1 1 calc R U . . .
C6 C 0.11226(18) 0.6654(4) 0.2221(2) 0.0302(6) Uani 1 1 d . . . . .
C7 C 0.0311(2) 0.6450(5) 0.1362(3) 0.0437(9) Uani 1 1 d . . . . .
H3 H 0.0290 0.5670 0.0793 0.052 Uiso 1 1 calc R U . . .
H4 H -0.0013 0.6015 0.1695 0.052 Uiso 1 1 calc R U . . .
C9 C 0.09462(15) 1.2077(4) 0.3881(2) 0.0246(6) Uani 1 1 d . . . . .
C10 C 0.14685(17) 1.3287(4) 0.4708(2) 0.0324(7) Uani 1 1 d . . . . .
H6 H 0.1206 1.4345 0.4592 0.049 Uiso 1 1 calc R U . . .
H8 H 0.1941 1.3414 0.4622 0.049 Uiso 1 1 calc R U . . .
H7 H 0.1600 1.2891 0.5451 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.951(3) . ?
Pd1 N1 2.034(3) . ?
Pd1 O2 2.0459(19) . ?
Pd1 O1 2.148(2) . ?
Pd1 Pd1 2.9308(4) 2 ?
F1N C3 1.376(4) . ?
O1 C9 1.258(3) 2 ?
O2 C9 1.258(3) . ?
N1 C7 1.484(5) . ?
N1 H1N 0.87(4) . ?
N1 H1NA 0.79(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.369(4) . ?
C2 H5 0.9500 . ?
C3 C4 1.355(5) . ?
C4 C5 1.396(5) . ?
C4 H1 0.9500 . ?
C5 C6 1.399(5) . ?
C5 H2 0.9500 . ?
C6 C7 1.490(4) . ?
C7 H3 0.9900 . ?
C7 H4 0.9900 . ?
C9 O1 1.258(3) 2 ?
C9 C10 1.498(4) . ?
C10 H6 0.9800 . ?
C10 H8 0.9800 . ?
C10 H7 0.9800 . ?

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 81.80(12) . . ?
C1 Pd1 O2 92.75(10) . . ?
N1 Pd1 O2 174.10(10) . . ?
C1 Pd1 O1 171.81(9) . . ?
N1 Pd1 O1 92.73(11) . . ?
O2 Pd1 O1 92.45(9) . . ?
C1 Pd1 Pd1 110.40(7) . 2 ?
N1 Pd1 Pd1 99.34(8) . 2 ?
O2 Pd1 Pd1 84.65(5) . 2 ?
O1 Pd1 Pd1 76.39(5) . 2 ?
C9 O1 Pd1 129.61(18) 2 . ?
C9 O2 Pd1 123.94(17) . . ?
C7 N1 Pd1 110.69(18) . . ?
C7 N1 H1N 108(2) . . ?
Pd1 N1 H1N 106(2) . . ?
C7 N1 H1NA 108(3) . . ?
Pd1 N1 H1NA 113(3) . . ?
H1N N1 H1NA 110(3) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 Pd1 125.2(2) . . ?
C6 C1 Pd1 115.6(2) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H5 120.6 . . ?
C1 C2 H5 120.6 . . ?
C4 C3 C2 123.9(3) . . ?
C4 C3 F1N 117.9(3) . . ?
C2 C3 F1N 118.2(3) . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 H1 121.0 . . ?
C5 C4 H1 121.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H2 120.0 . . ?
C6 C5 H2 120.0 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 124.6(3) . . ?
C1 C6 C7 115.3(3) . . ?
N1 C7 C6 108.1(3) . . ?
N1 C7 H3 110.1 . . ?
C6 C7 H3 110.1 . . ?
N1 C7 H4 110.1 . . ?
C6 C7 H4 110.1 . . ?
H3 C7 H4 108.4 . . ?
O1 C9 O2 125.4(3) 2 . ?
O1 C9 C10 117.0(2) 2 . ?
O2 C9 C10 117.7(2) . . ?
C9 C10 H6 109.5 . . ?
C9 C10 H8 109.5 . . ?
H6 C10 H8 109.5 . . ?
C9 C10 H7 109.5 . . ?
H6 C10 H7 109.5 . . ?
H8 C10 H7 109.5 . . ?

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
C6 C1 C2 C3 0.9(4) . . . . ?
Pd1 C1 C2 C3 -173.3(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 F1N 178.0(2) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
F1N C3 C4 C5 -179.0(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C7 177.4(3) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
Pd1 C1 C6 C5 174.3(2) . . . . ?
C2 C1 C6 C7 -178.5(2) . . . . ?
Pd1 C1 C6 C7 -3.8(3) . . . . ?
Pd1 N1 C7 C6 -31.3(3) . . . . ?
C5 C6 C7 N1 -154.7(3) . . . . ?
C1 C6 C7 N1 23.3(3) . . . . ?
Pd1 O2 C9 O1 -2.9(4) . . . 2 ?
Pd1 O2 C9 C10 177.54(19) . . . . ?

_refine_diff_density_max         0.976
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.118









#===END






_database_code_depnum_ccdc_archive 'CCDC 993787'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_IAXSB36_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 F6 N2 O4 Pd2'
_chemical_formula_sum            'C20 H20 F6 N2 O4 Pd2'
_chemical_formula_weight         679.18

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.8749(10)
_cell_length_b                   11.7989(11)
_cell_length_c                   19.907(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2319.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9077
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.16

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21207
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5747
_reflns_number_gt                4924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0124P)²+2.5112P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.046(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5747
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.48920(4) 1.00181(3) 0.23250(2) 0.01782(9) Uani 1 1 d . . . . .
Pd2 Pd 0.52717(4) 0.76229(3) 0.23885(2) 0.01812(10) Uani 1 1 d . . . . .
F1 F -0.0275(4) 1.0674(5) 0.1349(2) 0.0698(15) Uani 1 1 d . . . . .
F2 F -0.0129(4) 0.9703(4) 0.0460(3) 0.0725(14) Uani 1 1 d . . . . .
F3 F -0.0082(4) 1.1493(4) 0.0414(2) 0.0658(13) Uani 1 1 d . . . . .
F4 F 1.0755(4) 0.6152(4) 0.2045(3) 0.0733(17) Uani 1 1 d . . . . .
F5 F 1.1297(4) 0.6671(5) 0.1066(3) 0.0710(17) Uani 1 1 d . . . . .
F6 F 1.0994(4) 0.7901(4) 0.1838(2) 0.0574(13) Uani 1 1 d . . . . .
O1 O 0.3515(4) 0.7826(3) 0.3024(2) 0.0233(10) Uani 1 1 d . . . . .
O2 O 0.3157(4) 0.9684(3) 0.2857(2) 0.0231(9) Uani 1 1 d . . . . .
O3 O 0.6560(4) 0.7967(4) 0.3172(2) 0.0220(10) Uani 1 1 d . . . . .
O4 O 0.6111(4) 0.9823(3) 0.3219(2) 0.0233(9) Uani 1 1 d . . . . .
N1 N 0.6515(5) 1.0443(4) 0.1732(3) 0.0209(12) Uani 1 1 d . . . . .
H1AN H 0.6824 1.1215 0.1850 0.025 Uiso 1 1 calc R U . . .
H1BN H 0.7270 0.9912 0.1823 0.025 Uiso 1 1 calc R U . . .
N2 N 0.4095(4) 0.7209(4) 0.1586(3) 0.0225(11) Uani 1 1 d . . . . .
H2AN H 0.3788 0.6414 0.1631 0.027 Uiso 1 1 calc R U . . .
H2BN H 0.3283 0.7701 0.1580 0.027 Uiso 1 1 calc R U . . .
C1 C 0.6185(6) 1.0407(6) 0.1010(3) 0.0267(14) Uani 1 1 d . . . . .
H1 H 0.6512 0.9688 0.0813 0.032 Uiso 1 1 calc R U . . .
H1A H 0.6636 1.1042 0.0775 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4668(6) 1.0498(5) 0.0926(3) 0.0189(11) Uani 1 1 d . . . . .
C3 C 0.3876(6) 1.0299(5) 0.1497(3) 0.0197(13) Uani 1 1 d . . . . .
C4 C 0.2475(5) 1.0347(5) 0.1446(3) 0.0220(13) Uani 1 1 d . . . . .
H4 H 0.1926 1.0217 0.1830 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1885(6) 1.0586(5) 0.0831(3) 0.0243(13) Uani 1 1 d . . . . .
C6 C 0.2660(6) 1.0791(6) 0.0265(3) 0.0303(15) Uani 1 1 d . . . . .
H6 H 0.2239 1.0952 -0.0153 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4075(6) 1.0757(6) 0.0317(3) 0.0310(15) Uani 1 1 d . . . . .
H7 H 0.4622 1.0910 -0.0065 0.037 Uiso 1 1 calc R U . . .
C8 C 0.0382(6) 1.0612(6) 0.0763(3) 0.0330(15) Uani 1 1 d . . . . .
C9 C 0.2846(6) 0.8723(5) 0.3087(3) 0.0214(14) Uani 1 1 d . . . . .
C10 C 0.1513(6) 0.8663(5) 0.3456(3) 0.0297(16) Uani 1 1 d . . . . .
H10A H 0.0797 0.8431 0.3144 0.045 Uiso 1 1 calc R U . . .
H10B H 0.1295 0.9410 0.3642 0.045 Uiso 1 1 calc R U . . .
H10C H 0.1581 0.8109 0.3821 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4849(6) 0.7344(5) 0.0941(2) 0.0263(12) Uani 1 1 d . . . . .
H11A H 0.4677 0.8105 0.0749 0.032 Uiso 1 1 calc R U . . .
H11B H 0.4541 0.6769 0.0612 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6339(6) 0.7197(5) 0.1080(3) 0.0225(13) Uani 1 1 d . . . . .
C13 C 0.7267(7) 0.6925(6) 0.0590(3) 0.0328(15) Uani 1 1 d . . . . .
H13 H 0.6976 0.6801 0.0141 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8625(6) 0.6833(5) 0.0753(4) 0.0307(16) Uani 1 1 d . . . . .
H14 H 0.9269 0.6647 0.0416 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9042(6) 0.7013(5) 0.1407(4) 0.0258(14) Uani 1 1 d . . . . .
C16 C 0.8113(5) 0.7260(5) 0.1911(3) 0.0213(12) Uani 1 1 d . . . . .
H16 H 0.8407 0.7365 0.2361 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6749(5) 0.7351(5) 0.1748(3) 0.0190(12) Uani 1 1 d . . . . .
C18 C 1.0497(6) 0.6921(6) 0.1590(4) 0.0328(16) Uani 1 1 d . . . . .
C19 C 0.6652(6) 0.8922(5) 0.3439(3) 0.0212(13) Uani 1 1 d . . . . .
C20 C 0.7488(6) 0.8995(6) 0.4067(3) 0.0286(15) Uani 1 1 d . . . . .
H20A H 0.8427 0.9177 0.3949 0.043 Uiso 1 1 calc R U . . .
H20B H 0.7460 0.8267 0.4303 0.043 Uiso 1 1 calc R U . . .
H20C H 0.7123 0.9590 0.4359 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C3 1.957(6) . ?
Pd1 O2 2.053(4) . ?
Pd1 N1 2.053(5) . ?
Pd1 O4 2.162(4) . ?
Pd1 Pd2 2.8536(6) . ?
Pd1 Pd2 3.1300(6) 3_655 ?
Pd2 C17 1.963(5) . ?
Pd2 N2 2.035(5) . ?
Pd2 O3 2.054(4) . ?
Pd2 O1 2.161(4) . ?
Pd2 Pd1 3.1301(6) 3_645 ?
F1 C8 1.337(8) . ?
F2 C8 1.330(8) . ?
F3 C8 1.331(7) . ?
F4 C18 1.308(8) . ?
F5 C18 1.341(7) . ?
F6 C18 1.350(7) . ?
O1 C9 1.253(7) . ?
O2 C9 1.260(6) . ?
O3 C19 1.248(7) . ?
O4 C19 1.267(7) . ?
N1 C1 1.473(8) . ?
N1 H1AN 0.9900 . ?
N1 H1BN 0.9900 . ?
N2 C11 1.493(7) . ?
N2 H2AN 0.9900 . ?
N2 H2BN 0.9900 . ?
C1 C2 1.511(8) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
C2 C7 1.381(8) . ?
C2 C3 1.400(8) . ?
C3 C4 1.388(7) . ?
C4 C5 1.385(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(9) . ?
C5 C8 1.490(8) . ?
C6 C7 1.401(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.509(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.507(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.377(8) . ?
C12 C17 1.402(8) . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(8) . ?
C15 C18 1.486(8) . ?
C16 C17 1.389(7) . ?
C16 H16 0.9500 . ?
C19 C20 1.501(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
C3 Pd1 O2 92.3(2) . . ?
C3 Pd1 N1 82.8(2) . . ?
O2 Pd1 N1 174.53(17) . . ?
C3 Pd1 O4 175.5(2) . . ?
O2 Pd1 O4 91.10(16) . . ?
N1 Pd1 O4 93.74(18) . . ?
C3 Pd1 Pd2 105.79(16) . . ?
O2 Pd1 Pd2 84.06(10) . . ?
N1 Pd1 Pd2 99.47(14) . . ?
O4 Pd1 Pd2 77.57(10) . . ?
C3 Pd1 Pd2 87.76(16) . 3_655 ?
O2 Pd1 Pd2 92.95(10) . 3_655 ?
N1 Pd1 Pd2 84.58(14) . 3_655 ?
O4 Pd1 Pd2 89.05(10) . 3_655 ?
Pd2 Pd1 Pd2 166.203(15) . 3_655 ?
C17 Pd2 N2 82.8(2) . . ?
C17 Pd2 O3 93.7(2) . . ?
N2 Pd2 O3 176.04(17) . . ?
C17 Pd2 O1 174.2(2) . . ?
N2 Pd2 O1 91.63(17) . . ?
O3 Pd2 O1 91.72(15) . . ?
C17 Pd2 Pd1 103.35(17) . . ?
N2 Pd2 Pd1 97.34(13) . . ?
O3 Pd2 Pd1 85.36(12) . . ?
O1 Pd2 Pd1 79.07(11) . . ?
C17 Pd2 Pd1 89.77(17) . 3_645 ?
N2 Pd2 Pd1 82.99(13) . 3_645 ?
O3 Pd2 Pd1 95.04(12) . 3_645 ?
O1 Pd2 Pd1 87.76(11) . 3_645 ?
Pd1 Pd2 Pd1 166.832(14) . 3_645 ?
C9 O1 Pd2 125.1(4) . . ?
C9 O2 Pd1 124.3(3) . . ?
C19 O3 Pd2 123.1(4) . . ?
C19 O4 Pd1 127.5(4) . . ?
C1 N1 Pd1 112.4(3) . . ?
C1 N1 H1AN 109.1 . . ?
Pd1 N1 H1AN 109.1 . . ?
C1 N1 H1BN 109.1 . . ?
Pd1 N1 H1BN 109.1 . . ?
H1AN N1 H1BN 107.9 . . ?
C11 N2 Pd2 111.4(3) . . ?
C11 N2 H2AN 109.3 . . ?
Pd2 N2 H2AN 109.3 . . ?
C11 N2 H2BN 109.3 . . ?
Pd2 N2 H2BN 109.3 . . ?
H2AN N2 H2BN 108.0 . . ?
N1 C1 C2 109.1(5) . . ?
N1 C1 H1 109.9 . . ?
C2 C1 H1 109.9 . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
H1 C1 H1A 108.3 . . ?
C7 C2 C3 120.9(5) . . ?
C7 C2 C1 122.3(5) . . ?
C3 C2 C1 116.8(5) . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 Pd1 125.4(5) . . ?
C2 C3 Pd1 115.2(4) . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 C8 118.2(6) . . ?
C4 C5 C8 120.3(6) . . ?
C5 C6 C7 119.2(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 119.6(6) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
F2 C8 F3 105.3(5) . . ?
F2 C8 F1 104.7(6) . . ?
F3 C8 F1 104.2(5) . . ?
F2 C8 C5 113.7(5) . . ?
F3 C8 C5 114.0(6) . . ?
F1 C8 C5 113.9(5) . . ?
O1 C9 O2 126.5(5) . . ?
O1 C9 C10 117.9(5) . . ?
O2 C9 C10 115.5(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 108.4(4) . . ?
N2 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
N2 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C13 C12 C17 120.7(6) . . ?
C13 C12 C11 123.1(6) . . ?
C17 C12 C11 116.2(5) . . ?
C12 C13 C14 119.8(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.0(6) . . ?
C14 C15 C18 120.5(6) . . ?
C16 C15 C18 118.5(6) . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C12 119.4(5) . . ?
C16 C17 Pd2 125.6(4) . . ?
C12 C17 Pd2 115.0(4) . . ?
F4 C18 F5 105.8(6) . . ?
F4 C18 F6 105.7(6) . . ?
F5 C18 F6 104.9(5) . . ?
F4 C18 C15 114.1(5) . . ?
F5 C18 C15 113.3(6) . . ?
F6 C18 C15 112.2(5) . . ?
O3 C19 O4 125.4(6) . . ?
O3 C19 C20 116.5(5) . . ?
O4 C19 C20 118.1(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
Pd1 N1 C1 C2 20.9(6) . . . . ?
N1 C1 C2 C7 164.3(5) . . . . ?
N1 C1 C2 C3 -16.1(8) . . . . ?
C7 C2 C3 C4 0.9(9) . . . . ?
C1 C2 C3 C4 -178.7(5) . . . . ?
C7 C2 C3 Pd1 -177.1(4) . . . . ?
C1 C2 C3 Pd1 3.3(7) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
Pd1 C3 C4 C5 178.1(4) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C3 C4 C5 C8 178.4(6) . . . . ?
C4 C5 C6 C7 -0.1(10) . . . . ?
C8 C5 C6 C7 -179.2(6) . . . . ?
C3 C2 C7 C6 -1.7(9) . . . . ?
C1 C2 C7 C6 177.9(6) . . . . ?
C5 C6 C7 C2 1.3(10) . . . . ?
C6 C5 C8 F2 75.0(8) . . . . ?
C4 C5 C8 F2 -104.1(7) . . . . ?
C6 C5 C8 F3 -45.7(8) . . . . ?
C4 C5 C8 F3 135.2(6) . . . . ?
C6 C5 C8 F1 -165.1(6) . . . . ?
C4 C5 C8 F1 15.8(9) . . . . ?
Pd2 O1 C9 O2 -8.8(9) . . . . ?
Pd2 O1 C9 C10 169.6(4) . . . . ?
Pd1 O2 C9 O1 -0.9(9) . . . . ?
Pd1 O2 C9 C10 -179.2(4) . . . . ?
Pd2 N2 C11 C12 26.6(5) . . . . ?
N2 C11 C12 C13 159.5(5) . . . . ?
N2 C11 C12 C17 -20.4(7) . . . . ?
C17 C12 C13 C14 -1.8(9) . . . . ?
C11 C12 C13 C14 178.3(6) . . . . ?
C12 C13 C14 C15 0.1(10) . . . . ?
C13 C14 C15 C16 1.5(9) . . . . ?
C13 C14 C15 C18 -179.8(6) . . . . ?
C14 C15 C16 C17 -1.4(9) . . . . ?
C18 C15 C16 C17 179.9(6) . . . . ?
C15 C16 C17 C12 -0.3(9) . . . . ?
C15 C16 C17 Pd2 177.0(4) . . . . ?
C13 C12 C17 C16 1.9(9) . . . . ?
C11 C12 C17 C16 -178.2(5) . . . . ?
C13 C12 C17 Pd2 -175.7(5) . . . . ?
C11 C12 C17 Pd2 4.2(7) . . . . ?
C14 C15 C18 F4 -120.4(7) . . . . ?
C16 C15 C18 F4 58.3(8) . . . . ?
C14 C15 C18 F5 0.8(9) . . . . ?
C16 C15 C18 F5 179.5(5) . . . . ?
C14 C15 C18 F6 119.4(7) . . . . ?
C16 C15 C18 F6 -61.9(8) . . . . ?
Pd2 O3 C19 O4 -9.2(8) . . . . ?
Pd2 O3 C19 C20 171.5(4) . . . . ?
Pd1 O4 C19 O3 -0.7(9) . . . . ?
Pd1 O4 C19 C20 178.6(4) . . . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 993639'
