# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1024463'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H11 F10 O2 P Pd'
_chemical_formula_sum            'C23 H11 F10 O2 P Pd'
_chemical_formula_weight         646.69

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'
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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   11.3594(9)
_cell_length_b                   14.5809(12)
_cell_length_c                   14.5984(12)
_cell_angle_alpha                75.895(2)
_cell_angle_beta                 78.581(2)
_cell_angle_gamma                82.601(2)
_cell_volume                     2290.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.79

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    0.982
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51891
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.809
_diffrn_reflns_theta_max         28.149
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11173
_reflns_number_gt                8766
_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0260P)²+1.1309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11173
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.01603(2) 0.84459(2) 0.14015(2) 0.01996(5) Uani 1 1 d . . . . .
Pd2 Pd 0.49082(2) 0.66828(2) 0.57346(2) 0.02106(5) Uani 1 1 d . . . . .
P1 P 0.12410(6) 0.90482(4) 0.21971(4) 0.01948(13) Uani 1 1 d . . . . .
P2 P 0.63577(6) 0.73461(5) 0.46106(5) 0.02165(13) Uani 1 1 d . . . . .
F1 F 0.07645(14) 1.12887(10) 0.26256(10) 0.0295(3) Uani 1 1 d . . . . .
F2 F -0.11157(15) 1.24642(10) 0.19731(12) 0.0369(4) Uani 1 1 d . . . . .
F3 F -0.24777(15) 1.19041(11) 0.09396(13) 0.0433(4) Uani 1 1 d . . . . .
F4 F -0.21171(14) 1.01595(11) 0.05821(12) 0.0365(4) Uani 1 1 d . . . . .
F5 F -0.26546(15) 0.67341(13) 0.02154(11) 0.0450(4) Uani 1 1 d . . . . .
F6 F -0.25042(16) 0.81898(12) -0.05224(13) 0.0472(5) Uani 1 1 d . . . . .
F7 F -0.13817(14) 0.70901(11) -0.10850(10) 0.0341(4) Uani 1 1 d . . . . .
F8 F 0.27230(16) 0.57640(13) 0.08150(16) 0.0623(6) Uani 1 1 d . . . . .
F9 F 0.13069(19) 0.49578(12) 0.07601(14) 0.0572(6) Uani 1 1 d . . . . .
F10 F 0.15441(17) 0.51922(11) 0.20861(11) 0.0444(4) Uani 1 1 d . . . . .
F11 F 0.67804(14) 0.73335(11) 0.21847(10) 0.0319(3) Uani 1 1 d . . . . .
F12 F 0.53548(15) 0.62603(11) 0.16386(11) 0.0377(4) Uani 1 1 d . . . . .
F13 F 0.36321(15) 0.53363(12) 0.29206(11) 0.0379(4) Uani 1 1 d . . . . .
F14 F 0.32302(13) 0.54263(11) 0.47724(11) 0.0312(3) Uani 1 1 d . . . . .
F15 F 0.10662(14) 0.58929(12) 0.73553(12) 0.0411(4) Uani 1 1 d . . . . .
F16 F 0.20759(16) 0.45482(11) 0.76787(13) 0.0469(5) Uani 1 1 d . . . . .
F17 F 0.15468(15) 0.53759(13) 0.87419(11) 0.0429(4) Uani 1 1 d . . . . .
F18 F 0.64188(18) 0.64715(17) 0.85189(15) 0.0682(7) Uani 1 1 d . . . . .
F19 F 0.5379(2) 0.77879(15) 0.84346(16) 0.0708(7) Uani 1 1 d . . . . .
F20 F 0.4724(2) 0.65981(19) 0.94431(13) 0.0783(8) Uani 1 1 d . . . . .
O1 O -0.10173(15) 0.81703(12) 0.05975(12) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.10096(16) 0.70892(12) 0.14845(12) 0.0256(4) Uani 1 1 d . . . . .
O3 O 0.34079(15) 0.60176(13) 0.65353(12) 0.0260(4) Uani 1 1 d . . . . .
O4 O 0.52801(16) 0.69736(13) 0.69678(12) 0.0272(4) Uani 1 1 d . . . . .
C1 C -0.0432(2) 0.97901(17) 0.13966(17) 0.0225(5) Uani 1 1 d . . . . .
C2 C 0.0294(2) 1.01155(16) 0.19011(17) 0.0205(5) Uani 1 1 d . . . . .
C3 C 0.0084(2) 1.10038(17) 0.21055(17) 0.0227(5) Uani 1 1 d . . . . .
C4 C -0.0857(2) 1.15998(17) 0.17768(18) 0.0255(5) Uani 1 1 d . . . . .
C5 C -0.1566(2) 1.13039(18) 0.12533(19) 0.0280(6) Uani 1 1 d . . . . .
C6 C -0.1361(2) 1.04061(18) 0.10644(18) 0.0253(5) Uani 1 1 d . . . . .
C7 C 0.1132(2) 0.87011(16) 0.34850(16) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.2086(2) 0.81720(17) 0.38868(18) 0.0237(5) Uani 1 1 d . . . . .
H8 H 0.2812 0.8010 0.3487 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1972(2) 0.78811(19) 0.48778(18) 0.0288(6) Uani 1 1 d . . . . .
H9 H 0.2620 0.7514 0.5155 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0927(3) 0.81219(19) 0.54590(18) 0.0306(6) Uani 1 1 d . . . . .
H10 H 0.0860 0.7924 0.6136 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0023(3) 0.8649(2) 0.50660(19) 0.0326(6) Uani 1 1 d . . . . .
H11 H -0.0742 0.8816 0.5471 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0075(2) 0.89371(19) 0.40735(18) 0.0285(6) Uani 1 1 d . . . . .
H12 H -0.0581 0.9294 0.3799 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2809(2) 0.91417(16) 0.17035(16) 0.0202(5) Uani 1 1 d . . . . .
C14 C 0.3419(2) 0.84509(18) 0.12283(17) 0.0244(5) Uani 1 1 d . . . . .
H14 H 0.2996 0.7964 0.1145 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4643(2) 0.84762(19) 0.08777(19) 0.0306(6) Uani 1 1 d . . . . .
H15 H 0.5062 0.8002 0.0561 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5254(2) 0.9187(2) 0.09879(19) 0.0329(6) Uani 1 1 d . . . . .
H16 H 0.6094 0.9202 0.0748 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4648(3) 0.9880(2) 0.1446(2) 0.0332(6) Uani 1 1 d . . . . .
H17 H 0.5072 1.0375 0.1511 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3432(2) 0.98572(18) 0.18119(18) 0.0271(6) Uani 1 1 d . . . . .
H18 H 0.3023 1.0329 0.2136 0.033 Uiso 1 1 calc R U . . .
C19 C -0.1881(2) 0.73579(18) -0.02743(18) 0.0263(5) Uani 1 1 d . . . . .
C20 C -0.0926(2) 0.74155(18) 0.03119(17) 0.0219(5) Uani 1 1 d . . . . .
C21 C -0.0096(2) 0.66240(17) 0.04658(17) 0.0241(5) Uani 1 1 d . . . . .
H21 H -0.0131 0.6125 0.0161 0.029 Uiso 1 1 calc R U . . .
C22 C 0.0773(2) 0.65202(16) 0.10335(17) 0.0213(5) Uani 1 1 d . . . . .
C23 C 0.1595(2) 0.55966(18) 0.11698(19) 0.0274(6) Uani 1 1 d . . . . .
C24 C 0.4802(2) 0.64513(17) 0.44661(17) 0.0219(5) Uani 1 1 d . . . . .
C25 C 0.5703(2) 0.69273(17) 0.37829(17) 0.0223(5) Uani 1 1 d . . . . .
C26 C 0.5905(2) 0.68841(18) 0.28337(18) 0.0244(5) Uani 1 1 d . . . . .
C27 C 0.5184(2) 0.63446(18) 0.25502(18) 0.0272(6) Uani 1 1 d . . . . .
C28 C 0.4299(2) 0.58667(18) 0.32135(19) 0.0271(6) Uani 1 1 d . . . . .
C29 C 0.4105(2) 0.59204(18) 0.41695(18) 0.0233(5) Uani 1 1 d . . . . .
C30 C 0.7874(2) 0.68461(17) 0.46752(18) 0.0234(5) Uani 1 1 d . . . . .
C31 C 0.8744(2) 0.68698(18) 0.38553(19) 0.0284(6) Uani 1 1 d . . . . .
H31 H 0.8537 0.7133 0.3240 0.034 Uiso 1 1 calc R U . . .
C32 C 0.9915(3) 0.65069(19) 0.3941(2) 0.0340(6) Uani 1 1 d . . . . .
H32 H 1.0513 0.6518 0.3383 0.041 Uiso 1 1 calc R U . . .
C33 C 1.0210(2) 0.61301(19) 0.4834(2) 0.0362(7) Uani 1 1 d . . . . .
H33 H 1.1016 0.5885 0.4889 0.043 Uiso 1 1 calc R U . . .
C34 C 0.9358(2) 0.6103(2) 0.5646(2) 0.0347(7) Uani 1 1 d . . . . .
H34 H 0.9576 0.5844 0.6258 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8176(2) 0.64528(18) 0.55758(19) 0.0280(6) Uani 1 1 d . . . . .
H35 H 0.7579 0.6424 0.6137 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6403(2) 0.86175(18) 0.43402(18) 0.0248(5) Uani 1 1 d . . . . .
C37 C 0.6615(3) 0.9021(2) 0.5052(2) 0.0371(7) Uani 1 1 d . . . . .
H37 H 0.6700 0.8630 0.5663 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6706(3) 0.9988(2) 0.4883(2) 0.0455(8) Uani 1 1 d . . . . .
H38 H 0.6873 1.0257 0.5370 0.055 Uiso 1 1 calc R U . . .
C39 C 0.6553(3) 1.0557(2) 0.4007(2) 0.0439(8) Uani 1 1 d . . . . .
H39 H 0.6591 1.1223 0.3893 0.053 Uiso 1 1 calc R U . . .
C40 C 0.6345(3) 1.0166(2) 0.3300(2) 0.0489(8) Uani 1 1 d . . . . .
H40 H 0.6257 1.0562 0.2692 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6260(3) 0.9196(2) 0.3459(2) 0.0399(7) Uani 1 1 d . . . . .
H41 H 0.6105 0.8931 0.2965 0.048 Uiso 1 1 calc R U . . .
C42 C 0.1941(2) 0.54245(18) 0.78130(18) 0.0266(6) Uani 1 1 d . . . . .
C43 C 0.3112(2) 0.59086(17) 0.74341(17) 0.0217(5) Uani 1 1 d . . . . .
C44 C 0.3698(2) 0.61557(18) 0.80764(18) 0.0259(5) Uani 1 1 d . . . . .
H44 H 0.3382 0.5978 0.8742 0.031 Uiso 1 1 calc R U . . .
C45 C 0.4724(2) 0.66496(18) 0.77953(18) 0.0253(5) Uani 1 1 d . . . . .
C46 C 0.5313(3) 0.6866(2) 0.8567(2) 0.0366(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 1.987(2) . ?
Pd1 O2 2.0728(16) . ?
Pd1 O1 2.0782(16) . ?
Pd1 P1 2.2286(6) . ?
Pd2 C24 1.990(2) . ?
Pd2 O3 2.0727(17) . ?
Pd2 O4 2.0780(17) . ?
Pd2 P2 2.2149(7) . ?
P1 C2 1.786(2) . ?
P1 C13 1.794(3) . ?
P1 C7 1.807(2) . ?
P2 C30 1.793(3) . ?
P2 C25 1.794(2) . ?
P2 C36 1.804(3) . ?
F1 C3 1.347(3) . ?
F2 C4 1.343(3) . ?
F3 C5 1.344(3) . ?
F4 C6 1.344(3) . ?
F5 C19 1.323(3) . ?
F6 C19 1.330(3) . ?
F7 C19 1.333(3) . ?
F8 C23 1.314(3) . ?
F9 C23 1.326(3) . ?
F10 C23 1.317(3) . ?
F11 C26 1.345(3) . ?
F12 C27 1.340(3) . ?
F13 C28 1.340(3) . ?
F14 C29 1.346(3) . ?
F15 C42 1.329(3) . ?
F16 C42 1.325(3) . ?
F17 C42 1.329(3) . ?
F18 C46 1.309(3) . ?
F19 C46 1.321(4) . ?
F20 C46 1.311(3) . ?
O1 C20 1.254(3) . ?
O2 C22 1.260(3) . ?
O3 C43 1.264(3) . ?
O4 C45 1.256(3) . ?
C1 C6 1.379(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.375(3) . ?
C4 C5 1.383(4) . ?
C5 C6 1.384(4) . ?
C7 C12 1.388(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.389(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.531(3) . ?
C20 C21 1.396(3) . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.531(3) . ?
C24 C29 1.367(3) . ?
C24 C25 1.402(3) . ?
C25 C26 1.375(3) . ?
C26 C27 1.386(4) . ?
C27 C28 1.378(4) . ?
C28 C29 1.389(4) . ?
C30 C31 1.389(4) . ?
C30 C35 1.391(3) . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.382(4) . ?
C36 C37 1.385(4) . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.366(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.527(3) . ?
C43 C44 1.388(3) . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.530(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 O2 170.99(9) . . ?
C1 Pd1 O1 98.11(8) . . ?
O2 Pd1 O1 90.66(6) . . ?
C1 Pd1 P1 69.97(7) . . ?
O2 Pd1 P1 101.22(5) . . ?
O1 Pd1 P1 168.05(5) . . ?
C24 Pd2 O3 98.41(9) . . ?
C24 Pd2 O4 171.46(9) . . ?
O3 Pd2 O4 89.83(7) . . ?
C24 Pd2 P2 69.27(7) . . ?
O3 Pd2 P2 167.51(5) . . ?
O4 Pd2 P2 102.57(5) . . ?
C2 P1 C13 114.75(11) . . ?
C2 P1 C7 108.89(11) . . ?
C13 P1 C7 106.67(11) . . ?
C2 P1 Pd1 85.16(8) . . ?
C13 P1 Pd1 116.95(8) . . ?
C7 P1 Pd1 122.78(8) . . ?
C30 P2 C25 112.69(11) . . ?
C30 P2 C36 106.42(12) . . ?
C25 P2 C36 113.99(11) . . ?
C30 P2 Pd2 117.30(9) . . ?
C25 P2 Pd2 86.43(8) . . ?
C36 P2 Pd2 119.12(9) . . ?
C20 O1 Pd1 122.98(16) . . ?
C22 O2 Pd1 123.14(15) . . ?
C43 O3 Pd2 123.94(16) . . ?
C45 O4 Pd2 123.49(17) . . ?
C6 C1 C2 117.7(2) . . ?
C6 C1 Pd1 135.76(19) . . ?
C2 C1 Pd1 106.45(16) . . ?
C3 C2 C1 122.6(2) . . ?
C3 C2 P1 138.6(2) . . ?
C1 C2 P1 98.42(17) . . ?
F1 C3 C4 119.9(2) . . ?
F1 C3 C2 121.7(2) . . ?
C4 C3 C2 118.4(2) . . ?
F2 C4 C3 120.8(2) . . ?
F2 C4 C5 119.2(2) . . ?
C3 C4 C5 120.0(2) . . ?
F3 C5 C4 118.5(2) . . ?
F3 C5 C6 120.3(2) . . ?
C4 C5 C6 121.2(2) . . ?
F4 C6 C1 122.4(2) . . ?
F4 C6 C5 117.6(2) . . ?
C1 C6 C5 120.0(2) . . ?
C12 C7 C8 120.0(2) . . ?
C12 C7 P1 119.77(18) . . ?
C8 C7 P1 120.23(18) . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 119.9(2) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C18 C13 C14 119.7(2) . . ?
C18 C13 P1 121.91(19) . . ?
C14 C13 P1 118.36(18) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 119.7(2) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
F5 C19 F6 107.9(2) . . ?
F5 C19 F7 107.5(2) . . ?
F6 C19 F7 106.8(2) . . ?
F5 C19 C20 111.0(2) . . ?
F6 C19 C20 112.1(2) . . ?
F7 C19 C20 111.3(2) . . ?
O1 C20 C21 129.3(2) . . ?
O1 C20 C19 114.6(2) . . ?
C21 C20 C19 116.1(2) . . ?
C22 C21 C20 124.2(2) . . ?
C22 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
O2 C22 C21 129.3(2) . . ?
O2 C22 C23 112.1(2) . . ?
C21 C22 C23 118.6(2) . . ?
F8 C23 F10 107.2(2) . . ?
F8 C23 F9 107.9(2) . . ?
F10 C23 F9 106.6(2) . . ?
F8 C23 C22 110.6(2) . . ?
F10 C23 C22 111.0(2) . . ?
F9 C23 C22 113.3(2) . . ?
C29 C24 C25 118.2(2) . . ?
C29 C24 Pd2 134.01(19) . . ?
C25 C24 Pd2 107.74(17) . . ?
C26 C25 C24 122.6(2) . . ?
C26 C25 P2 140.6(2) . . ?
C24 C25 P2 96.42(16) . . ?
F11 C26 C25 122.3(2) . . ?
F11 C26 C27 119.6(2) . . ?
C25 C26 C27 118.1(2) . . ?
F12 C27 C28 119.2(2) . . ?
F12 C27 C26 120.7(2) . . ?
C28 C27 C26 120.0(2) . . ?
F13 C28 C27 118.6(2) . . ?
F13 C28 C29 120.3(2) . . ?
C27 C28 C29 121.1(2) . . ?
F14 C29 C24 122.7(2) . . ?
F14 C29 C28 117.4(2) . . ?
C24 C29 C28 119.9(2) . . ?
C31 C30 C35 120.2(2) . . ?
C31 C30 P2 121.53(19) . . ?
C35 C30 P2 118.3(2) . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 119.3(3) . . ?
C34 C35 H35 120.4 . . ?
C30 C35 H35 120.4 . . ?
C41 C36 C37 119.1(2) . . ?
C41 C36 P2 123.2(2) . . ?
C37 C36 P2 117.7(2) . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 119.6(3) . . ?
C36 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
F16 C42 F17 107.6(2) . . ?
F16 C42 F15 107.3(2) . . ?
F17 C42 F15 106.8(2) . . ?
F16 C42 C43 111.0(2) . . ?
F17 C42 C43 113.2(2) . . ?
F15 C42 C43 110.7(2) . . ?
O3 C43 C44 129.2(2) . . ?
O3 C43 C42 111.7(2) . . ?
C44 C43 C42 119.1(2) . . ?
C43 C44 C45 123.3(2) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
O4 C45 C44 129.6(2) . . ?
O4 C45 C46 111.5(2) . . ?
C44 C45 C46 118.8(2) . . ?
F18 C46 F20 109.2(3) . . ?
F18 C46 F19 106.7(3) . . ?
F20 C46 F19 105.4(3) . . ?
F18 C46 C45 110.1(2) . . ?
F20 C46 C45 114.1(2) . . ?
F19 C46 C45 110.9(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
C6 C1 C2 C3 2.6(4) . . . . ?
Pd1 C1 C2 C3 -175.0(2) . . . . ?
C6 C1 C2 P1 177.06(19) . . . . ?
Pd1 C1 C2 P1 -0.49(17) . . . . ?
C13 P1 C2 C3 -69.1(3) . . . . ?
C7 P1 C2 C3 50.3(3) . . . . ?
Pd1 P1 C2 C3 173.4(3) . . . . ?
C13 P1 C2 C1 117.92(17) . . . . ?
C7 P1 C2 C1 -122.62(16) . . . . ?
Pd1 P1 C2 C1 0.42(15) . . . . ?
C1 C2 C3 F1 177.3(2) . . . . ?
P1 C2 C3 F1 5.6(4) . . . . ?
C1 C2 C3 C4 -1.8(4) . . . . ?
P1 C2 C3 C4 -173.5(2) . . . . ?
F1 C3 C4 F2 -0.4(4) . . . . ?
C2 C3 C4 F2 178.6(2) . . . . ?
F1 C3 C4 C5 -179.2(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
F2 C4 C5 F3 1.5(4) . . . . ?
C3 C4 C5 F3 -179.8(2) . . . . ?
F2 C4 C5 C6 -177.6(2) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C2 C1 C6 F4 -179.2(2) . . . . ?
Pd1 C1 C6 F4 -2.6(4) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
Pd1 C1 C6 C5 175.1(2) . . . . ?
F3 C5 C6 F4 -1.5(4) . . . . ?
C4 C5 C6 F4 177.5(2) . . . . ?
F3 C5 C6 C1 -179.3(2) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C2 P1 C7 C12 29.3(2) . . . . ?
C13 P1 C7 C12 153.7(2) . . . . ?
Pd1 P1 C7 C12 -67.2(2) . . . . ?
C2 P1 C7 C8 -152.87(19) . . . . ?
C13 P1 C7 C8 -28.5(2) . . . . ?
Pd1 P1 C7 C8 110.57(19) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
P1 C7 C8 C9 -177.67(19) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C8 C7 C12 C11 0.5(4) . . . . ?
P1 C7 C12 C11 178.3(2) . . . . ?
C10 C11 C12 C7 -0.7(4) . . . . ?
C2 P1 C13 C18 51.3(2) . . . . ?
C7 P1 C13 C18 -69.4(2) . . . . ?
Pd1 P1 C13 C18 148.74(17) . . . . ?
C2 P1 C13 C14 -131.04(19) . . . . ?
C7 P1 C13 C14 108.28(19) . . . . ?
Pd1 P1 C13 C14 -33.6(2) . . . . ?
C18 C13 C14 C15 0.8(4) . . . . ?
P1 C13 C14 C15 -176.99(19) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 C13 -1.1(4) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
P1 C13 C18 C17 177.8(2) . . . . ?
Pd1 O1 C20 C21 1.5(4) . . . . ?
Pd1 O1 C20 C19 -179.67(15) . . . . ?
F5 C19 C20 O1 -109.3(2) . . . . ?
F6 C19 C20 O1 11.4(3) . . . . ?
F7 C19 C20 O1 131.0(2) . . . . ?
F5 C19 C20 C21 69.7(3) . . . . ?
F6 C19 C20 C21 -169.6(2) . . . . ?
F7 C19 C20 C21 -50.0(3) . . . . ?
O1 C20 C21 C22 3.7(4) . . . . ?
C19 C20 C21 C22 -175.2(2) . . . . ?
Pd1 O2 C22 C21 -4.4(4) . . . . ?
Pd1 O2 C22 C23 175.91(15) . . . . ?
C20 C21 C22 O2 -2.0(4) . . . . ?
C20 C21 C22 C23 177.7(2) . . . . ?
O2 C22 C23 F8 -63.3(3) . . . . ?
C21 C22 C23 F8 116.9(3) . . . . ?
O2 C22 C23 F10 55.5(3) . . . . ?
C21 C22 C23 F10 -124.2(3) . . . . ?
O2 C22 C23 F9 175.3(2) . . . . ?
C21 C22 C23 F9 -4.4(3) . . . . ?
C29 C24 C25 C26 0.4(4) . . . . ?
Pd2 C24 C25 C26 177.60(19) . . . . ?
C29 C24 C25 P2 -173.87(19) . . . . ?
Pd2 C24 C25 P2 3.34(16) . . . . ?
C30 P2 C25 C26 -57.1(3) . . . . ?
C36 P2 C25 C26 64.4(3) . . . . ?
Pd2 P2 C25 C26 -175.2(3) . . . . ?
C30 P2 C25 C24 115.31(16) . . . . ?
C36 P2 C25 C24 -123.26(16) . . . . ?
Pd2 P2 C25 C24 -2.86(14) . . . . ?
C24 C25 C26 F11 -179.2(2) . . . . ?
P2 C25 C26 F11 -8.2(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
P2 C25 C26 C27 170.9(2) . . . . ?
F11 C26 C27 F12 0.5(4) . . . . ?
C25 C26 C27 F12 -178.6(2) . . . . ?
F11 C26 C27 C28 178.8(2) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
F12 C27 C28 F13 -0.4(3) . . . . ?
C26 C27 C28 F13 -178.7(2) . . . . ?
F12 C27 C28 C29 178.8(2) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C25 C24 C29 F14 179.0(2) . . . . ?
Pd2 C24 C29 F14 2.7(4) . . . . ?
C25 C24 C29 C28 -0.2(3) . . . . ?
Pd2 C24 C29 C28 -176.50(19) . . . . ?
F13 C28 C29 F14 -0.2(3) . . . . ?
C27 C28 C29 F14 -179.5(2) . . . . ?
F13 C28 C29 C24 179.0(2) . . . . ?
C27 C28 C29 C24 -0.3(4) . . . . ?
C25 P2 C30 C31 51.5(2) . . . . ?
C36 P2 C30 C31 -74.1(2) . . . . ?
Pd2 P2 C30 C31 149.55(18) . . . . ?
C25 P2 C30 C35 -130.3(2) . . . . ?
C36 P2 C30 C35 104.1(2) . . . . ?
Pd2 P2 C30 C35 -32.3(2) . . . . ?
C35 C30 C31 C32 -0.5(4) . . . . ?
P2 C30 C31 C32 177.6(2) . . . . ?
C30 C31 C32 C33 -0.3(4) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C30 -1.2(4) . . . . ?
C31 C30 C35 C34 1.3(4) . . . . ?
P2 C30 C35 C34 -176.9(2) . . . . ?
C30 P2 C36 C41 108.2(3) . . . . ?
C25 P2 C36 C41 -16.6(3) . . . . ?
Pd2 P2 C36 C41 -116.4(2) . . . . ?
C30 P2 C36 C37 -70.4(2) . . . . ?
C25 P2 C36 C37 164.7(2) . . . . ?
Pd2 P2 C36 C37 64.9(2) . . . . ?
C41 C36 C37 C38 -1.1(4) . . . . ?
P2 C36 C37 C38 177.6(2) . . . . ?
C36 C37 C38 C39 1.7(5) . . . . ?
C37 C38 C39 C40 -1.8(5) . . . . ?
C38 C39 C40 C41 1.4(5) . . . . ?
C37 C36 C41 C40 0.7(5) . . . . ?
P2 C36 C41 C40 -178.0(3) . . . . ?
C39 C40 C41 C36 -0.8(5) . . . . ?
Pd2 O3 C43 C44 -2.6(4) . . . . ?
Pd2 O3 C43 C42 178.00(15) . . . . ?
F16 C42 C43 O3 64.6(3) . . . . ?
F17 C42 C43 O3 -174.3(2) . . . . ?
F15 C42 C43 O3 -54.4(3) . . . . ?
F16 C42 C43 C44 -114.9(3) . . . . ?
F17 C42 C43 C44 6.2(3) . . . . ?
F15 C42 C43 C44 126.1(2) . . . . ?
O3 C43 C44 C45 4.8(4) . . . . ?
C42 C43 C44 C45 -175.9(2) . . . . ?
Pd2 O4 C45 C44 -8.7(4) . . . . ?
Pd2 O4 C45 C46 171.74(17) . . . . ?
C43 C44 C45 O4 1.8(4) . . . . ?
C43 C44 C45 C46 -178.7(2) . . . . ?
O4 C45 C46 F18 -61.0(3) . . . . ?
C44 C45 C46 F18 119.4(3) . . . . ?
O4 C45 C46 F20 175.8(3) . . . . ?
C44 C45 C46 F20 -3.8(4) . . . . ?
O4 C45 C46 F19 56.9(3) . . . . ?
C44 C45 C46 F19 -122.7(3) . . . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: isopentane'
####################################################################### 
# 
# 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_mo_sp02000_0m
_database_code_depnum_ccdc_archive 'CCDC 1024464'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H22 F20 O4 P2 Pd2'
_chemical_formula_sum            'C46 H22 F20 O4 P2 Pd2'
_chemical_formula_weight         1293.38

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '
_symmetry_space_group_name_Hall  '-P 2yn'

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                   10.9599(16)
_cell_length_b                   18.571(3)
_cell_length_c                   22.210(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.025(3)
_cell_angle_gamma                90.00
_cell_volume                     4520.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5258
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.55

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8903
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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            54068
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.92
_diffrn_reflns_theta_max         30.00
_reflns_number_total             13205
_reflns_number_gt                9322
_reflns_threshold_expression     >2sigma(I)

_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          Twin

_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)+(0.0275P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13205
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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 0.25205(3) 0.350645(16) 0.196024(14) 0.01929(7) Uani 1 1 d . . .
Pd2 Pd 0.26607(3) 0.192863(17) 0.194119(15) 0.01969(7) Uani 1 1 d . . .
P1 P 0.11762(10) 0.20225(7) 0.12427(5) 0.0195(3) Uani 1 1 d . . .
P2 P 0.40444(10) 0.34690(7) 0.12906(5) 0.0194(3) Uani 1 1 d . . .
O1 O 0.1010(3) 0.36792(19) 0.25249(14) 0.0256(8) Uani 1 1 d . . .
O2 O 0.3646(3) 0.35047(19) 0.27123(14) 0.0268(8) Uani 1 1 d . . .
O3 O 0.4117(3) 0.17456(19) 0.25245(13) 0.0257(8) Uani 1 1 d . . .
O4 O 0.1463(3) 0.18830(19) 0.26670(14) 0.0263(8) Uani 1 1 d . . .
F1 F -0.0684(2) 0.24893(15) 0.03275(12) 0.0297(7) Uani 1 1 d . . .
F2 F -0.1409(2) 0.38179(16) 0.00369(11) 0.0342(7) Uani 1 1 d . . .
F3 F -0.0375(2) 0.49886(16) 0.05781(12) 0.0345(7) Uani 1 1 d . . .
F4 F 0.1439(2) 0.48156(15) 0.13708(12) 0.0313(6) Uani 1 1 d . . .
F5 F 0.3819(2) 0.06723(15) 0.13096(12) 0.0323(7) Uani 1 1 d . . .
F6 F 0.5544(2) 0.05582(17) 0.04586(13) 0.0389(8) Uani 1 1 d . . .
F7 F 0.6655(2) 0.17435(17) 0.00118(12) 0.0388(8) Uani 1 1 d . . .
F8 F 0.5997(2) 0.30605(16) 0.03970(12) 0.0326(7) Uani 1 1 d . . .
F9 F -0.0489(2) 0.46430(19) 0.31982(13) 0.0461(9) Uani 1 1 d . . .
F10 F -0.1002(3) 0.35314(18) 0.31967(14) 0.0473(9) Uani 1 1 d . . .
F11 F -0.0103(3) 0.3983(2) 0.39670(13) 0.0573(11) Uani 1 1 d . . .
F12 F 0.3970(5) 0.3678(5) 0.4262(2) 0.076(2) Uani 0.718(4) 1 d P A 1
F13 F 0.4913(5) 0.4323(3) 0.3631(3) 0.0634(15) Uani 0.718(4) 1 d P A 1
F14 F 0.5123(5) 0.3190(4) 0.3616(3) 0.0644(18) Uani 0.718(4) 1 d P A 1
F12A F 0.5467(12) 0.3779(14) 0.3412(6) 0.076(2) Uani 0.282(4) 1 d P A 2
F13A F 0.4454(15) 0.3085(8) 0.4007(8) 0.0634(15) Uani 0.282(4) 1 d P A 2
F14A F 0.4293(15) 0.4181(10) 0.4067(8) 0.0644(18) Uani 0.282(4) 1 d P A 2
F15 F 0.5149(2) 0.15175(19) 0.39965(12) 0.0480(9) Uani 1 1 d . . .
F16 F 0.5598(3) 0.08365(19) 0.32468(14) 0.0486(9) Uani 1 1 d . . .
F17 F 0.6089(2) 0.19559(19) 0.32393(13) 0.0447(8) Uani 1 1 d . . .
F18 F 0.0007(7) 0.2321(4) 0.3564(4) 0.060(2) Uani 0.561(5) 1 d P B 1
F19 F 0.0077(7) 0.1185(4) 0.3536(4) 0.0603(16) Uani 0.561(5) 1 d P B 1
F20 F 0.1051(6) 0.1750(7) 0.4204(3) 0.075(3) Uani 0.561(5) 1 d P B 1
F18A F 0.0809(9) 0.1289(6) 0.4067(5) 0.060(2) Uani 0.439(5) 1 d P B 2
F19A F 0.0671(9) 0.2410(5) 0.3957(5) 0.0603(16) Uani 0.439(5) 1 d P B 2
F20A F -0.0340(7) 0.1712(10) 0.3404(3) 0.075(3) Uani 0.439(5) 1 d P B 2
C1 C 0.1375(4) 0.3548(2) 0.12725(19) 0.0174(9) Uani 1 1 d . . .
C2 C 0.0838(4) 0.2938(3) 0.10081(19) 0.0203(10) Uani 1 1 d . . .
C3 C -0.0117(4) 0.3052(3) 0.05853(18) 0.0206(10) Uani 1 1 d . . .
C4 C -0.0493(4) 0.3733(3) 0.0433(2) 0.0239(11) Uani 1 1 d . . .
C5 C 0.0028(4) 0.4323(3) 0.0707(2) 0.0258(11) Uani 1 1 d . . .
C6 C 0.0957(4) 0.4218(2) 0.11169(19) 0.0211(10) Uani 1 1 d . . .
C7 C -0.0315(4) 0.1743(3) 0.15209(19) 0.0232(10) Uani 1 1 d . . .
C8 C -0.0819(3) 0.2165(2) 0.1975(2) 0.0260(10) Uani 1 1 d . . .
H8 H -0.0359 0.2548 0.2144 0.031 Uiso 1 1 calc R . .
C9 C -0.1997(4) 0.2028(3) 0.21827(19) 0.0284(11) Uani 1 1 d . . .
H9 H -0.2339 0.2321 0.2490 0.034 Uiso 1 1 calc R . .
C10 C -0.2665(3) 0.1469(3) 0.1944(2) 0.0318(10) Uani 1 1 d . . .
H10 H -0.3466 0.1375 0.2086 0.038 Uiso 1 1 calc R . .
C11 C -0.2165(4) 0.1046(3) 0.1495(2) 0.0318(11) Uani 1 1 d . . .
H11 H -0.2627 0.0660 0.1330 0.038 Uiso 1 1 calc R . .
C12 C -0.0996(4) 0.1179(3) 0.1282(2) 0.0287(11) Uani 1 1 d . . .
H12 H -0.0661 0.0885 0.0974 0.034 Uiso 1 1 calc R . .
C13 C 0.1493(4) 0.1499(3) 0.05689(19) 0.0229(10) Uani 1 1 d . . .
C14 C 0.1616(4) 0.0759(3) 0.0611(2) 0.0306(12) Uani 1 1 d . . .
H14 H 0.1447 0.0523 0.0981 0.037 Uiso 1 1 calc R . .
C15 C 0.1982(4) 0.0364(3) 0.0118(2) 0.0408(14) Uani 1 1 d . . .
H15 H 0.2036 -0.0146 0.0146 0.049 Uiso 1 1 calc R . .
C16 C 0.2271(4) 0.0706(3) -0.0418(2) 0.0387(13) Uani 1 1 d . . .
H16 H 0.2544 0.0432 -0.0754 0.046 Uiso 1 1 calc R . .
C17 C 0.2164(4) 0.1442(3) -0.0465(2) 0.0307(11) Uani 1 1 d . . .
H17 H 0.2363 0.1677 -0.0832 0.037 Uiso 1 1 calc R . .
C18 C 0.1761(4) 0.1845(3) 0.0029(2) 0.0260(10) Uani 1 1 d . . .
H18 H 0.1671 0.2352 -0.0004 0.031 Uiso 1 1 calc R . .
C19 C 0.3897(4) 0.1952(3) 0.1285(2) 0.0196(10) Uani 1 1 d . . .
C20 C 0.4485(4) 0.2570(2) 0.10509(18) 0.0186(9) Uani 1 1 d . . .
C21 C 0.5409(4) 0.2478(3) 0.06269(19) 0.0231(10) Uani 1 1 d . . .
C22 C 0.5755(4) 0.1811(3) 0.0422(2) 0.0275(11) Uani 1 1 d . . .
C23 C 0.5197(4) 0.1210(3) 0.0651(2) 0.0275(11) Uani 1 1 d . . .
C24 C 0.4292(4) 0.1290(3) 0.1083(2) 0.0236(10) Uani 1 1 d . . .
C25 C 0.5351(4) 0.3912(3) 0.16380(18) 0.0235(10) Uani 1 1 d . . .
C26 C 0.6526(4) 0.3624(3) 0.1639(2) 0.0300(11) Uani 1 1 d . . .
H26 H 0.6678 0.3170 0.1456 0.036 Uiso 1 1 calc R . .
C27 C 0.7472(4) 0.4004(3) 0.1908(2) 0.0409(12) Uani 1 1 d . . .
H27 H 0.8274 0.3810 0.1905 0.049 Uiso 1 1 calc R . .
C28 C 0.7264(5) 0.4658(3) 0.2178(2) 0.0446(14) Uani 1 1 d . . .
H28 H 0.7920 0.4913 0.2358 0.054 Uiso 1 1 calc R . .
C29 C 0.6089(5) 0.4947(3) 0.2189(2) 0.0402(13) Uani 1 1 d . . .
H29 H 0.5939 0.5400 0.2374 0.048 Uiso 1 1 calc R . .
C30 C 0.5146(4) 0.4564(3) 0.1927(2) 0.0333(11) Uani 1 1 d . . .
H30 H 0.4340 0.4751 0.1945 0.040 Uiso 1 1 calc R . .
C31 C 0.3741(3) 0.3947(3) 0.05889(19) 0.0217(10) Uani 1 1 d . . .
C32 C 0.3387(4) 0.3566(3) 0.0076(2) 0.0288(11) Uani 1 1 d . . .
H32 H 0.3368 0.3054 0.0085 0.035 Uiso 1 1 calc R . .
C33 C 0.3068(4) 0.3923(4) -0.0437(2) 0.0383(14) Uani 1 1 d . . .
H33 H 0.2813 0.3659 -0.0781 0.046 Uiso 1 1 calc R . .
C34 C 0.3113(4) 0.4672(3) -0.0461(2) 0.0394(15) Uani 1 1 d . . .
H34 H 0.2896 0.4917 -0.0821 0.047 Uiso 1 1 calc R . .
C35 C 0.3470(4) 0.5055(3) 0.0038(2) 0.0395(14) Uani 1 1 d . . .
H35 H 0.3503 0.5566 0.0027 0.047 Uiso 1 1 calc R . .
C36 C 0.3785(4) 0.4681(3) 0.0559(2) 0.0298(11) Uani 1 1 d . . .
H36 H 0.4038 0.4945 0.0904 0.036 Uiso 1 1 calc R . .
C37 C -0.0135(4) 0.3982(3) 0.3364(2) 0.0360(14) Uani 1 1 d . . .
C38 C 0.1101(3) 0.3803(3) 0.3080(2) 0.0252(10) Uani 1 1 d . . .
C39 C 0.2120(4) 0.3804(3) 0.3441(2) 0.0295(12) Uani 1 1 d . . .
H39 H 0.2016 0.3908 0.3857 0.035 Uiso 1 1 calc R . .
C40 C 0.3300(4) 0.3661(3) 0.3233(2) 0.0250(11) Uani 1 1 d . A .
C41 C 0.4354(5) 0.3695(3) 0.3689(2) 0.0352(13) Uani 1 1 d . . .
C42 C 0.5225(4) 0.1497(3) 0.3398(2) 0.0320(13) Uani 1 1 d . . .
C43 C 0.4010(4) 0.1669(2) 0.3086(2) 0.0244(10) Uani 1 1 d . . .
C44 C 0.2950(4) 0.1690(3) 0.3439(2) 0.0287(11) Uani 1 1 d . . .
H44 H 0.3027 0.1631 0.3862 0.034 Uiso 1 1 calc R . .
C45 C 0.1796(4) 0.1794(3) 0.32000(19) 0.0229(11) Uani 1 1 d . B .
C46 C 0.0730(4) 0.1782(3) 0.3645(2) 0.0315(12) 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 1.978(4) . ?
Pd1 O2 2.076(3) . ?
Pd1 O1 2.102(3) . ?
Pd1 P2 2.2379(12) . ?
Pd1 Pd2 2.9345(6) . ?
Pd2 C19 1.991(4) . ?
Pd2 O4 2.081(3) . ?
Pd2 O3 2.083(3) . ?
Pd2 P1 2.2543(12) . ?
P1 C2 1.817(5) . ?
P1 C13 1.818(4) . ?
P1 C7 1.823(4) . ?
P2 C20 1.818(5) . ?
P2 C25 1.823(4) . ?
P2 C31 1.824(4) . ?
O1 C38 1.258(5) . ?
O2 C40 1.251(5) . ?
O3 C43 1.261(5) . ?
O4 C45 1.250(5) . ?
F1 C3 1.343(5) . ?
F2 C4 1.344(5) . ?
F3 C5 1.343(5) . ?
F4 C6 1.352(5) . ?
F5 C24 1.355(5) . ?
F6 C23 1.338(6) . ?
F7 C22 1.349(5) . ?
F8 C21 1.359(5) . ?
F9 C37 1.339(7) . ?
F10 C37 1.320(6) . ?
F11 C37 1.339(5) . ?
F12 C41 1.342(7) . ?
F13 C41 1.323(7) . ?
F14 C41 1.272(7) . ?
F12A C41 1.375(15) . ?
F13A C41 1.340(15) . ?
F14A C41 1.233(14) . ?
F15 C42 1.331(5) . ?
F16 C42 1.336(6) . ?
F17 C42 1.322(6) . ?
F18 C46 1.290(8) . ?
F19 C46 1.342(9) . ?
F20 C46 1.291(7) . ?
F18A C46 1.313(10) . ?
F19A C46 1.358(10) . ?
F20A C46 1.296(9) . ?
C1 C6 1.370(6) . ?
C1 C2 1.405(6) . ?
C2 C3 1.422(6) . ?
C3 C4 1.372(7) . ?
C4 C5 1.378(7) . ?
C5 C6 1.379(6) . ?
C7 C12 1.391(6) . ?
C7 C8 1.391(6) . ?
C8 C9 1.394(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.383(6) . ?
C13 C18 1.392(6) . ?
C14 C15 1.377(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.379(7) . ?
C19 C20 1.415(6) . ?
C20 C21 1.393(6) . ?
C21 C22 1.373(7) . ?
C22 C23 1.371(7) . ?
C23 C24 1.388(6) . ?
C25 C30 1.389(7) . ?
C25 C26 1.394(6) . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.366(7) . ?
C31 C32 1.396(6) . ?
C32 C33 1.364(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.532(6) . ?
C38 C39 1.375(6) . ?
C39 C40 1.400(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.537(6) . ?
C42 C43 1.535(6) . ?
C43 C44 1.402(6) . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.531(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 O2 176.33(14) . . ?
C1 Pd1 O1 87.42(14) . . ?
O2 Pd1 O1 89.31(12) . . ?
C1 Pd1 P2 87.80(12) . . ?
O2 Pd1 P2 95.24(9) . . ?
O1 Pd1 P2 171.67(10) . . ?
C1 Pd1 Pd2 93.50(13) . . ?
O2 Pd1 Pd2 88.79(10) . . ?
O1 Pd1 Pd2 101.67(10) . . ?
P2 Pd1 Pd2 85.43(4) . . ?
C19 Pd2 O4 176.10(15) . . ?
C19 Pd2 O3 86.42(14) . . ?
O4 Pd2 O3 89.71(12) . . ?
C19 Pd2 P1 89.18(12) . . ?
O4 Pd2 P1 94.63(9) . . ?
O3 Pd2 P1 173.29(10) . . ?
C19 Pd2 Pd1 91.42(15) . . ?
O4 Pd2 Pd1 89.80(10) . . ?
O3 Pd2 Pd1 101.19(10) . . ?
P1 Pd2 Pd1 83.97(4) . . ?
C2 P1 C13 107.7(2) . . ?
C2 P1 C7 100.4(2) . . ?
C13 P1 C7 107.3(2) . . ?
C2 P1 Pd2 114.64(15) . . ?
C13 P1 Pd2 112.77(14) . . ?
C7 P1 Pd2 113.07(15) . . ?
C20 P2 C25 109.3(2) . . ?
C20 P2 C31 104.2(2) . . ?
C25 P2 C31 106.5(2) . . ?
C20 P2 Pd1 114.93(14) . . ?
C25 P2 Pd1 106.93(15) . . ?
C31 P2 Pd1 114.64(14) . . ?
C38 O1 Pd1 123.4(3) . . ?
C40 O2 Pd1 124.3(3) . . ?
C43 O3 Pd2 124.2(3) . . ?
C45 O4 Pd2 123.7(3) . . ?
C6 C1 C2 119.1(4) . . ?
C6 C1 Pd1 116.3(3) . . ?
C2 C1 Pd1 123.9(3) . . ?
C1 C2 C3 117.7(4) . . ?
C1 C2 P1 123.3(3) . . ?
C3 C2 P1 118.6(4) . . ?
F1 C3 C4 118.2(4) . . ?
F1 C3 C2 120.4(4) . . ?
C4 C3 C2 121.3(4) . . ?
F2 C4 C3 119.6(4) . . ?
F2 C4 C5 120.3(4) . . ?
C3 C4 C5 120.0(4) . . ?
F3 C5 C4 120.1(4) . . ?
F3 C5 C6 120.9(4) . . ?
C4 C5 C6 118.9(5) . . ?
F4 C6 C1 120.6(4) . . ?
F4 C6 C5 116.5(4) . . ?
C1 C6 C5 122.8(4) . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 P1 124.5(3) . . ?
C8 C7 P1 116.2(3) . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 119.7(4) . . ?
C14 C13 P1 119.7(3) . . ?
C18 C13 P1 120.2(4) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.7(5) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C24 C19 C20 117.5(4) . . ?
C24 C19 Pd2 115.6(4) . . ?
C20 C19 Pd2 126.6(4) . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 P2 120.2(4) . . ?
C19 C20 P2 121.1(3) . . ?
F8 C21 C22 117.5(4) . . ?
F8 C21 C20 120.1(4) . . ?
C22 C21 C20 122.3(4) . . ?
F7 C22 C23 120.1(5) . . ?
F7 C22 C21 120.6(5) . . ?
C23 C22 C21 119.3(4) . . ?
F6 C23 C22 119.5(4) . . ?
F6 C23 C24 121.3(5) . . ?
C22 C23 C24 119.2(5) . . ?
F5 C24 C19 120.9(4) . . ?
F5 C24 C23 116.1(4) . . ?
C19 C24 C23 123.0(5) . . ?
C30 C25 C26 119.0(4) . . ?
C30 C25 P2 117.5(3) . . ?
C26 C25 P2 123.5(4) . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.1(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.0(5) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C25 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C36 C31 C32 118.5(4) . . ?
C36 C31 P2 121.4(3) . . ?
C32 C31 P2 120.0(4) . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 118.8(5) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C31 C36 C35 121.9(5) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
F10 C37 F9 107.2(4) . . ?
F10 C37 F11 107.5(4) . . ?
F9 C37 F11 106.4(4) . . ?
F10 C37 C38 112.5(4) . . ?
F9 C37 C38 109.9(4) . . ?
F11 C37 C38 112.9(4) . . ?
O1 C38 C39 129.5(4) . . ?
O1 C38 C37 112.0(4) . . ?
C39 C38 C37 118.5(4) . . ?
C38 C39 C40 123.9(4) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
O2 C40 C39 129.0(4) . . ?
O2 C40 C41 113.0(4) . . ?
C39 C40 C41 117.9(4) . . ?
F14A C41 F14 131.5(7) . . ?
F14A C41 F13 56.4(11) . . ?
F14 C41 F13 109.3(6) . . ?
F14A C41 F13A 105.3(12) . . ?
F14 C41 F13A 52.4(8) . . ?
F13 C41 F13A 139.3(7) . . ?
F14A C41 F12 49.8(10) . . ?
F14 C41 F12 108.2(6) . . ?
F13 C41 F12 105.0(5) . . ?
F13A C41 F12 60.3(8) . . ?
F14A C41 F12A 105.7(13) . . ?
F14 C41 F12A 55.8(9) . . ?
F13 C41 F12A 56.4(10) . . ?
F13A C41 F12A 105.0(11) . . ?
F12 C41 F12A 134.9(7) . . ?
F14A C41 C40 116.0(7) . . ?
F14 C41 C40 112.5(5) . . ?
F13 C41 C40 108.7(5) . . ?
F13A C41 C40 112.0(7) . . ?
F12 C41 C40 112.9(4) . . ?
F12A C41 C40 112.1(6) . . ?
F17 C42 F15 107.1(4) . . ?
F17 C42 F16 107.7(4) . . ?
F15 C42 F16 107.3(4) . . ?
F17 C42 C43 111.5(4) . . ?
F15 C42 C43 113.0(4) . . ?
F16 C42 C43 110.1(4) . . ?
O3 C43 C44 128.9(4) . . ?
O3 C43 C42 112.9(4) . . ?
C44 C43 C42 118.2(4) . . ?
C45 C44 C43 123.1(4) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
O4 C45 C44 130.4(4) . . ?
O4 C45 C46 113.0(4) . . ?
C44 C45 C46 116.6(4) . . ?
F18 C46 F20 109.8(7) . . ?
F18 C46 F20A 57.5(7) . . ?
F20 C46 F20A 129.7(6) . . ?
F18 C46 F18A 133.0(6) . . ?
F20A C46 F18A 106.5(8) . . ?
F18 C46 F19 106.7(6) . . ?
F20 C46 F19 106.3(6) . . ?
F20A C46 F19 50.1(7) . . ?
F18A C46 F19 65.7(6) . . ?
F18 C46 F19A 51.3(5) . . ?
F20 C46 F19A 64.1(6) . . ?
F20A C46 F19A 104.7(8) . . ?
F18A C46 F19A 103.8(7) . . ?
F19 C46 F19A 140.9(6) . . ?
F18 C46 C45 111.5(5) . . ?
F20 C46 C45 114.4(5) . . ?
F20A C46 C45 115.2(5) . . ?
F18A C46 C45 114.9(5) . . ?
F19 C46 C45 107.6(5) . . ?
F19A C46 C45 110.7(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
C1 Pd1 Pd2 C19 82.18(16) . . . . ?
O2 Pd1 Pd2 C19 -100.69(14) . . . . ?
O1 Pd1 Pd2 C19 170.27(14) . . . . ?
P2 Pd1 Pd2 C19 -5.33(12) . . . . ?
C1 Pd1 Pd2 O4 -101.53(14) . . . . ?
O2 Pd1 Pd2 O4 75.61(10) . . . . ?
O1 Pd1 Pd2 O4 -13.44(12) . . . . ?
P2 Pd1 Pd2 O4 170.96(9) . . . . ?
C1 Pd1 Pd2 O3 168.80(14) . . . . ?
O2 Pd1 Pd2 O3 -14.06(12) . . . . ?
O1 Pd1 Pd2 O3 -103.11(11) . . . . ?
P2 Pd1 Pd2 O3 81.30(9) . . . . ?
C1 Pd1 Pd2 P1 -6.85(11) . . . . ?
O2 Pd1 Pd2 P1 170.29(8) . . . . ?
O1 Pd1 Pd2 P1 81.24(9) . . . . ?
P2 Pd1 Pd2 P1 -94.36(4) . . . . ?
C19 Pd2 P1 C2 -84.6(2) . . . . ?
O4 Pd2 P1 C2 96.19(18) . . . . ?
Pd1 Pd2 P1 C2 6.89(15) . . . . ?
C19 Pd2 P1 C13 39.1(2) . . . . ?
O4 Pd2 P1 C13 -140.1(2) . . . . ?
Pd1 Pd2 P1 C13 130.60(18) . . . . ?
C19 Pd2 P1 C7 161.1(2) . . . . ?
O4 Pd2 P1 C7 -18.1(2) . . . . ?
Pd1 Pd2 P1 C7 -107.39(18) . . . . ?
C1 Pd1 P2 C20 -89.7(2) . . . . ?
O2 Pd1 P2 C20 92.41(18) . . . . ?
Pd2 Pd1 P2 C20 4.04(15) . . . . ?
C1 Pd1 P2 C25 148.9(2) . . . . ?
O2 Pd1 P2 C25 -29.04(19) . . . . ?
Pd2 Pd1 P2 C25 -117.41(16) . . . . ?
C1 Pd1 P2 C31 31.1(2) . . . . ?
O2 Pd1 P2 C31 -146.9(2) . . . . ?
Pd2 Pd1 P2 C31 124.77(18) . . . . ?
C1 Pd1 O1 C38 -171.2(4) . . . . ?
O2 Pd1 O1 C38 7.1(4) . . . . ?
Pd2 Pd1 O1 C38 95.7(4) . . . . ?
O1 Pd1 O2 C40 -7.5(4) . . . . ?
P2 Pd1 O2 C40 165.5(4) . . . . ?
Pd2 Pd1 O2 C40 -109.2(4) . . . . ?
C19 Pd2 O3 C43 179.6(4) . . . . ?
O4 Pd2 O3 C43 -0.9(4) . . . . ?
Pd1 Pd2 O3 C43 88.9(4) . . . . ?
O3 Pd2 O4 C45 1.9(4) . . . . ?
P1 Pd2 O4 C45 176.7(4) . . . . ?
Pd1 Pd2 O4 C45 -99.3(4) . . . . ?
O1 Pd1 C1 C6 75.0(3) . . . . ?
P2 Pd1 C1 C6 -98.2(3) . . . . ?
Pd2 Pd1 C1 C6 176.6(3) . . . . ?
O1 Pd1 C1 C2 -94.6(4) . . . . ?
P2 Pd1 C1 C2 92.2(3) . . . . ?
Pd2 Pd1 C1 C2 6.9(3) . . . . ?
C6 C1 C2 C3 0.4(6) . . . . ?
Pd1 C1 C2 C3 169.8(3) . . . . ?
C6 C1 C2 P1 -172.2(3) . . . . ?
Pd1 C1 C2 P1 -2.8(5) . . . . ?
C13 P1 C2 C1 -131.6(4) . . . . ?
C7 P1 C2 C1 116.3(4) . . . . ?
Pd2 P1 C2 C1 -5.2(4) . . . . ?
C13 P1 C2 C3 55.9(4) . . . . ?
C7 P1 C2 C3 -56.2(4) . . . . ?
Pd2 P1 C2 C3 -177.7(3) . . . . ?
C1 C2 C3 F1 -178.6(3) . . . . ?
P1 C2 C3 F1 -5.6(5) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
P1 C2 C3 C4 173.8(3) . . . . ?
F1 C3 C4 F2 0.2(6) . . . . ?
C2 C3 C4 F2 -179.2(4) . . . . ?
F1 C3 C4 C5 177.2(4) . . . . ?
C2 C3 C4 C5 -2.2(7) . . . . ?
F2 C4 C5 F3 -0.1(6) . . . . ?
C3 C4 C5 F3 -177.1(4) . . . . ?
F2 C4 C5 C6 179.3(4) . . . . ?
C3 C4 C5 C6 2.3(7) . . . . ?
C2 C1 C6 F4 178.8(4) . . . . ?
Pd1 C1 C6 F4 8.6(5) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
Pd1 C1 C6 C5 -170.5(3) . . . . ?
F3 C5 C6 F4 -0.8(6) . . . . ?
C4 C5 C6 F4 179.8(4) . . . . ?
F3 C5 C6 C1 178.4(4) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C2 P1 C7 C12 118.3(4) . . . . ?
C13 P1 C7 C12 5.9(5) . . . . ?
Pd2 P1 C7 C12 -119.1(4) . . . . ?
C2 P1 C7 C8 -57.1(4) . . . . ?
C13 P1 C7 C8 -169.5(3) . . . . ?
Pd2 P1 C7 C8 65.5(4) . . . . ?
C12 C7 C8 C9 -0.7(7) . . . . ?
P1 C7 C8 C9 174.9(3) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C8 C9 C10 C11 -0.2(7) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C7 0.0(7) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
P1 C7 C12 C11 -174.8(4) . . . . ?
C2 P1 C13 C14 -171.2(3) . . . . ?
C7 P1 C13 C14 -63.9(4) . . . . ?
Pd2 P1 C13 C14 61.3(4) . . . . ?
C2 P1 C13 C18 16.8(4) . . . . ?
C7 P1 C13 C18 124.1(3) . . . . ?
Pd2 P1 C13 C18 -110.7(3) . . . . ?
C18 C13 C14 C15 -1.1(6) . . . . ?
P1 C13 C14 C15 -173.1(4) . . . . ?
C13 C14 C15 C16 2.3(7) . . . . ?
C14 C15 C16 C17 -1.7(7) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
P1 C13 C18 C17 171.4(3) . . . . ?
C16 C17 C18 C13 1.2(6) . . . . ?
O3 Pd2 C19 C24 80.0(3) . . . . ?
P1 Pd2 C19 C24 -94.9(3) . . . . ?
Pd1 Pd2 C19 C24 -178.9(3) . . . . ?
O3 Pd2 C19 C20 -93.5(4) . . . . ?
P1 Pd2 C19 C20 91.5(4) . . . . ?
Pd1 Pd2 C19 C20 7.6(4) . . . . ?
C24 C19 C20 C21 0.9(6) . . . . ?
Pd2 C19 C20 C21 174.3(3) . . . . ?
C24 C19 C20 P2 -179.5(3) . . . . ?
Pd2 C19 C20 P2 -6.1(5) . . . . ?
C25 P2 C20 C21 -61.0(4) . . . . ?
C31 P2 C20 C21 52.6(4) . . . . ?
Pd1 P2 C20 C21 178.9(3) . . . . ?
C25 P2 C20 C19 119.5(4) . . . . ?
C31 P2 C20 C19 -127.0(3) . . . . ?
Pd1 P2 C20 C19 -0.7(4) . . . . ?
C19 C20 C21 F8 -179.5(4) . . . . ?
P2 C20 C21 F8 1.0(6) . . . . ?
C19 C20 C21 C22 1.0(6) . . . . ?
P2 C20 C21 C22 -178.5(3) . . . . ?
F8 C21 C22 F7 0.6(6) . . . . ?
C20 C21 C22 F7 -179.9(4) . . . . ?
F8 C21 C22 C23 178.9(4) . . . . ?
C20 C21 C22 C23 -1.6(7) . . . . ?
F7 C22 C23 F6 -0.8(7) . . . . ?
C21 C22 C23 F6 -179.1(4) . . . . ?
F7 C22 C23 C24 178.5(4) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C20 C19 C24 F5 176.4(4) . . . . ?
Pd2 C19 C24 F5 2.3(5) . . . . ?
C20 C19 C24 C23 -2.3(7) . . . . ?
Pd2 C19 C24 C23 -176.5(3) . . . . ?
F6 C23 C24 F5 2.3(6) . . . . ?
C22 C23 C24 F5 -177.0(4) . . . . ?
F6 C23 C24 C19 -178.9(4) . . . . ?
C22 C23 C24 C19 1.8(7) . . . . ?
C20 P2 C25 C30 -170.9(4) . . . . ?
C31 P2 C25 C30 77.1(4) . . . . ?
Pd1 P2 C25 C30 -45.9(4) . . . . ?
C20 P2 C25 C26 7.6(4) . . . . ?
C31 P2 C25 C26 -104.4(4) . . . . ?
Pd1 P2 C25 C26 132.6(3) . . . . ?
C30 C25 C26 C27 -2.3(7) . . . . ?
P2 C25 C26 C27 179.1(3) . . . . ?
C25 C26 C27 C28 0.6(7) . . . . ?
C26 C27 C28 C29 0.4(8) . . . . ?
C27 C28 C29 C30 0.3(8) . . . . ?
C28 C29 C30 C25 -2.1(7) . . . . ?
C26 C25 C30 C29 3.1(7) . . . . ?
P2 C25 C30 C29 -178.3(4) . . . . ?
C20 P2 C31 C36 -157.7(3) . . . . ?
C25 P2 C31 C36 -42.2(4) . . . . ?
Pd1 P2 C31 C36 75.8(3) . . . . ?
C20 P2 C31 C32 26.1(4) . . . . ?
C25 P2 C31 C32 141.6(3) . . . . ?
Pd1 P2 C31 C32 -100.4(3) . . . . ?
C36 C31 C32 C33 -1.4(6) . . . . ?
P2 C31 C32 C33 174.9(3) . . . . ?
C31 C32 C33 C34 1.2(7) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C32 C31 C36 C35 1.0(6) . . . . ?
P2 C31 C36 C35 -175.3(3) . . . . ?
C34 C35 C36 C31 -0.4(7) . . . . ?
Pd1 O1 C38 C39 -5.2(7) . . . . ?
Pd1 O1 C38 C37 174.3(3) . . . . ?
F10 C37 C38 O1 46.2(6) . . . . ?
F9 C37 C38 O1 -73.2(5) . . . . ?
F11 C37 C38 O1 168.2(5) . . . . ?
F10 C37 C38 C39 -134.3(5) . . . . ?
F9 C37 C38 C39 106.3(5) . . . . ?
F11 C37 C38 C39 -12.3(7) . . . . ?
O1 C38 C39 C40 0.4(9) . . . . ?
C37 C38 C39 C40 -179.0(5) . . . . ?
Pd1 O2 C40 C39 6.1(8) . . . . ?
Pd1 O2 C40 C41 -173.7(3) . . . . ?
C38 C39 C40 O2 -0.9(9) . . . . ?
C38 C39 C40 C41 178.8(5) . . . . ?
O2 C40 C41 F14A 141.0(14) . . . . ?
C39 C40 C41 F14A -38.8(16) . . . . ?
O2 C40 C41 F14 -41.2(8) . . . . ?
C39 C40 C41 F14 139.0(7) . . . . ?
O2 C40 C41 F13 80.0(7) . . . . ?
C39 C40 C41 F13 -99.8(7) . . . . ?
O2 C40 C41 F13A -98.2(11) . . . . ?
C39 C40 C41 F13A 82.1(12) . . . . ?
O2 C40 C41 F12 -164.0(6) . . . . ?
C39 C40 C41 F12 16.2(8) . . . . ?
O2 C40 C41 F12A 19.5(14) . . . . ?
C39 C40 C41 F12A -160.2(13) . . . . ?
Pd2 O3 C43 C44 -0.3(7) . . . . ?
Pd2 O3 C43 C42 176.6(3) . . . . ?
F17 C42 C43 O3 50.4(6) . . . . ?
F15 C42 C43 O3 171.0(4) . . . . ?
F16 C42 C43 O3 -69.1(5) . . . . ?
F17 C42 C43 C44 -132.3(5) . . . . ?
F15 C42 C43 C44 -11.7(7) . . . . ?
F16 C42 C43 C44 108.2(5) . . . . ?
O3 C43 C44 C45 1.1(9) . . . . ?
C42 C43 C44 C45 -175.7(5) . . . . ?
Pd2 O4 C45 C44 -1.9(8) . . . . ?
Pd2 O4 C45 C46 179.9(3) . . . . ?
C43 C44 C45 O4 0.2(9) . . . . ?
C43 C44 C45 C46 178.3(5) . . . . ?
O4 C45 C46 F18 -49.3(9) . . . . ?
C44 C45 C46 F18 132.3(8) . . . . ?
O4 C45 C46 F20 -174.7(8) . . . . ?
C44 C45 C46 F20 6.8(10) . . . . ?
O4 C45 C46 F20A 13.8(12) . . . . ?
C44 C45 C46 F20A -164.6(10) . . . . ?
O4 C45 C46 F18A 138.2(8) . . . . ?
C44 C45 C46 F18A -40.3(10) . . . . ?
O4 C45 C46 F19 67.4(7) . . . . ?
C44 C45 C46 F19 -111.1(7) . . . . ?
O4 C45 C46 F19A -104.6(8) . . . . ?
C44 C45 C46 F19A 76.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.144
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methanol'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1024465'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C41 H26 F10 O2 P2 Pd, 0.48(C6 H6) 0.11(C6 H14)'
_chemical_formula_sum            'C44.52 H30.36 F10 O2 P2 Pd'
_chemical_formula_weight         955.57

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6907(10)
_cell_length_b                   11.8192(9)
_cell_length_c                   25.115(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.097(2)
_cell_angle_gamma                90
_cell_volume                     4061.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.79

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             1918
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38724
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.623
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8374
_reflns_number_gt                6639
_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'

_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)+(0.0322P)²+3.1557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8374
_refine_ls_number_parameters     605
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.41930(2) 0.49668(2) 0.89655(2) 0.02181(6) Uani 1 1 d . . . . .
P1 P 0.50863(5) 0.59497(6) 0.79245(3) 0.02591(15) Uani 1 1 d . . . . .
P2 P 0.42050(5) 0.30928(5) 0.88592(3) 0.02292(14) Uani 1 1 d . . . . .
F1 F 0.74003(11) 0.63622(13) 0.80310(6) 0.0327(4) Uani 1 1 d . . . . .
F2 F 0.85934(11) 0.56999(14) 0.88408(7) 0.0371(4) Uani 1 1 d . . . . .
F3 F 0.78835(12) 0.46079(16) 0.96852(7) 0.0415(4) Uani 1 1 d . . . . .
F4 F 0.59600(11) 0.42030(13) 0.97478(6) 0.0335(4) Uani 1 1 d . . . . .
F5 F 0.29505(19) 0.90968(17) 0.94792(11) 0.0860(9) Uani 1 1 d . . . . .
F6 F 0.44478(16) 0.88526(16) 0.93773(10) 0.0697(7) Uani 1 1 d . . . . .
F7 F 0.3504(2) 0.90074(17) 0.87022(9) 0.0799(8) Uani 1 1 d . . . . .
F8 F 0.06994(14) 0.5523(2) 0.86672(8) 0.0710(7) Uani 1 1 d . . . . .
F9 F 0.05835(14) 0.6292(2) 0.94292(11) 0.0791(8) Uani 1 1 d . . . . .
F10 F 0.08961(14) 0.4556(2) 0.93710(10) 0.0699(7) Uani 1 1 d . . . . .
O1 O 0.41802(13) 0.67370(15) 0.90856(7) 0.0285(4) Uani 1 1 d . . . . .
O2 O 0.26750(13) 0.49406(15) 0.90488(8) 0.0299(4) Uani 1 1 d . . . . .
C1 C 0.56309(18) 0.5056(2) 0.89014(10) 0.0226(5) Uani 1 1 d . . . . .
C1S C 0.5291(4) 0.5101(5) 0.5528(2) 0.0424(12) Uani 0.617(3) 1 d . U P A 1
H1S H 0.5492 0.5172 0.5892 0.051 Uiso 0.617(3) 1 calc R U P A 1
C2 C 0.60026(18) 0.5605(2) 0.84519(10) 0.0233(5) Uani 1 1 d . . . . .
C2S C 0.5505(5) 0.5943(5) 0.5178(3) 0.0464(13) Uani 0.617(3) 1 d . U P A 1
H2S H 0.5855 0.6592 0.5300 0.056 Uiso 0.617(3) 1 calc R U P A 1
C3 C 0.69965(19) 0.5811(2) 0.84438(11) 0.0260(6) Uani 1 1 d . . . . .
C3S C 0.5213(4) 0.5852(5) 0.4643(3) 0.0457(13) Uani 0.617(3) 1 d . U P A 1
H3S H 0.5358 0.6438 0.4399 0.055 Uiso 0.617(3) 1 calc R U P A 1
C4 C 0.76316(19) 0.5479(2) 0.88533(11) 0.0279(6) Uani 1 1 d . . . . .
C4S C 0.5205(12) 0.5626(16) 0.4993(8) 0.041(3) Uani 0.211(3) 1 d . U P B 2
H4SA H 0.5786 0.5647 0.4770 0.049 Uiso 0.211(3) 1 calc R U P B 2
H4SB H 0.4702 0.6128 0.4826 0.049 Uiso 0.211(3) 1 calc R U P B 2
C5 C 0.72692(19) 0.4924(2) 0.92853(11) 0.0281(6) Uani 1 1 d . . . . .
C5S C 0.5483(14) 0.6070(15) 0.5545(8) 0.053(3) Uani 0.211(3) 1 d . U P B 2
H5SA H 0.4906 0.6026 0.5770 0.063 Uiso 0.211(3) 1 calc R U P B 2
H5SB H 0.5999 0.5581 0.5707 0.063 Uiso 0.211(3) 1 calc R U P B 2
C6 C 0.6281(2) 0.4728(2) 0.93062(10) 0.0256(6) Uani 1 1 d . . . . .
C6S C 0.5841(15) 0.7263(13) 0.5538(6) 0.051(4) Uani 0.211(3) 1 d . U P B 2
H6SA H 0.5335 0.7752 0.5376 0.076 Uiso 0.211(3) 1 calc R U P B 2
H6SB H 0.6432 0.7306 0.5329 0.076 Uiso 0.211(3) 1 calc R U P B 2
H6SC H 0.5994 0.7513 0.5903 0.076 Uiso 0.211(3) 1 calc R U P B 2
C7 C 0.5362(2) 0.4933(2) 0.73984(11) 0.0287(6) Uani 1 1 d . . . . .
C8 C 0.6296(2) 0.4626(2) 0.72430(11) 0.0332(6) Uani 1 1 d . . . . .
H8 H 0.6852 0.5016 0.7387 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6418(2) 0.3762(3) 0.68824(13) 0.0414(7) Uani 1 1 d . . . . .
H9 H 0.7056 0.3560 0.6779 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5617(3) 0.3191(3) 0.66719(15) 0.0569(10) Uani 1 1 d . . . . .
H10 H 0.5702 0.2593 0.6426 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4698(3) 0.3485(3) 0.68173(16) 0.0622(11) Uani 1 1 d . . . . .
H11 H 0.4146 0.3091 0.6670 0.075 Uiso 1 1 calc R U . . .
C11S C 0.4794(11) 0.7196(14) 0.6031(6) 0.0625(19) Uani 0.172(2) 1 d G U P C 3
H11A H 0.4418 0.7683 0.6243 0.075 Uiso 0.172(2) 1 calc R U P C 3
C10S C 0.4688(11) 0.6030(15) 0.6071(6) 0.0733(19) Uani 0.172(2) 1 d G U P C 3
H10A H 0.4238 0.5720 0.6310 0.088 Uiso 0.172(2) 1 calc R U P C 3
C9S C 0.5239(15) 0.5318(11) 0.5760(8) 0.080(2) Uani 0.172(2) 1 d G U P C 3
H9S H 0.5166 0.4521 0.5787 0.096 Uiso 0.172(2) 1 calc R U P C 3
C8S C 0.5896(15) 0.5771(15) 0.5409(8) 0.094(2) Uani 0.172(2) 1 d G U P C 3
H8S H 0.6273 0.5284 0.5196 0.113 Uiso 0.172(2) 1 calc R U P C 3
C7S C 0.6003(12) 0.6937(16) 0.5369(7) 0.070(2) Uani 0.172(2) 1 d G U P C 3
H7S H 0.6452 0.7247 0.5129 0.085 Uiso 0.172(2) 1 calc R U P C 3
C12S C 0.5452(12) 0.7650(11) 0.5680(7) 0.063(2) Uani 0.172(2) 1 d G U P C 3
H12A H 0.5525 0.8447 0.5653 0.076 Uiso 0.172(2) 1 calc R U P C 3
C12 C 0.4565(2) 0.4353(3) 0.71776(13) 0.0452(8) Uani 1 1 d . . . . .
H12 H 0.3924 0.4553 0.7274 0.054 Uiso 1 1 calc R U . . .
C13 C 0.54844(19) 0.7323(2) 0.76754(11) 0.0300(6) Uani 1 1 d . . . . .
C14 C 0.5587(2) 0.8202(2) 0.80418(13) 0.0373(7) Uani 1 1 d . . . . .
H14 H 0.5543 0.8054 0.8412 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5755(2) 0.9304(3) 0.78654(15) 0.0460(8) Uani 1 1 d . . . . .
H15 H 0.5833 0.9901 0.8117 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5809(3) 0.9528(3) 0.73314(16) 0.0504(9) Uani 1 1 d . . . . .
H16 H 0.5919 1.0280 0.7214 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5705(3) 0.8666(3) 0.69668(15) 0.0573(10) Uani 1 1 d . . . . .
H17 H 0.5744 0.8824 0.6597 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5540(3) 0.7558(3) 0.71356(13) 0.0449(8) Uani 1 1 d . . . . .
H18 H 0.5466 0.6966 0.6881 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3575(2) 0.8576(2) 0.91785(12) 0.0367(7) Uani 1 1 d . . . . .
C20 C 0.3414(2) 0.7290(2) 0.91604(10) 0.0282(6) Uani 1 1 d . . . . .
C21 C 0.2461(2) 0.6918(2) 0.92017(11) 0.0315(6) Uani 1 1 d . . . . .
H21 H 0.1974 0.7463 0.9274 0.038 Uiso 1 1 calc R U . . .
C22 C 0.21730(19) 0.5798(2) 0.91437(10) 0.0281(6) Uani 1 1 d . . . . .
C23 C 0.1077(2) 0.5536(3) 0.91583(13) 0.0377(7) Uani 1 1 d . . . . .
C24 C 0.53770(19) 0.2373(2) 0.88194(10) 0.0255(6) Uani 1 1 d . . . . .
C25 C 0.5942(2) 0.2619(2) 0.83870(11) 0.0305(6) Uani 1 1 d . . . . .
H25 H 0.5702 0.3130 0.8121 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6853(2) 0.2128(3) 0.83399(13) 0.0400(7) Uani 1 1 d . . . . .
H26 H 0.7237 0.2302 0.8043 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7200(3) 0.1390(3) 0.87240(14) 0.0513(9) Uani 1 1 d . . . . .
H27 H 0.7828 0.1059 0.8695 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6638(3) 0.1126(3) 0.91527(14) 0.0530(9) Uani 1 1 d . . . . .
H28 H 0.6881 0.0611 0.9416 0.064 Uiso 1 1 calc R U . . .
C29 C 0.5717(2) 0.1611(3) 0.92013(12) 0.0384(7) Uani 1 1 d . . . . .
H29 H 0.5327 0.1420 0.9493 0.046 Uiso 1 1 calc R U . . .
C30 C 0.35218(19) 0.2622(2) 0.82625(11) 0.0277(6) Uani 1 1 d . . . . .
C31 C 0.2747(2) 0.3252(3) 0.80513(12) 0.0384(7) Uani 1 1 d . . . . .
H31 H 0.2578 0.3949 0.8212 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2218(2) 0.2865(3) 0.76054(13) 0.0466(8) Uani 1 1 d . . . . .
H32 H 0.1679 0.3292 0.7466 0.056 Uiso 1 1 calc R U . . .
C33 C 0.2473(2) 0.1861(3) 0.73632(13) 0.0474(8) Uani 1 1 d . . . . .
H33 H 0.2118 0.1604 0.7054 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3238(3) 0.1240(3) 0.75715(14) 0.0493(9) Uani 1 1 d . . . . .
H34 H 0.3413 0.0551 0.7405 0.059 Uiso 1 1 calc R U . . .
C35 C 0.3763(2) 0.1602(3) 0.80223(12) 0.0398(7) Uani 1 1 d . . . . .
H35 H 0.4285 0.1155 0.8167 0.048 Uiso 1 1 calc R U . . .
C36 C 0.35724(19) 0.2513(2) 0.94195(11) 0.0263(6) Uani 1 1 d . . . . .
C37 C 0.2717(2) 0.1897(3) 0.93478(13) 0.0414(7) Uani 1 1 d . . . . .
H37 H 0.2478 0.1715 0.8998 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2212(2) 0.1547(3) 0.97869(14) 0.0507(9) Uani 1 1 d . . . . .
H38 H 0.1618 0.1138 0.9737 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2564(2) 0.1789(3) 1.02955(13) 0.0408(7) Uani 1 1 d . . . . .
H39 H 0.2216 0.1541 1.0594 0.049 Uiso 1 1 calc R U . . .
C40 C 0.3416(2) 0.2387(2) 1.03704(12) 0.0350(7) Uani 1 1 d . . . . .
H40 H 0.3661 0.2547 1.0721 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3920(2) 0.2759(2) 0.99344(11) 0.0312(6) Uani 1 1 d . . . . .
H41 H 0.4504 0.3184 0.9987 0.037 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 1.984(2) . ?
Pd1 O2 2.0967(18) . ?
Pd1 O1 2.1140(18) . ?
Pd1 P2 2.2310(7) . ?
P1 C13 1.830(3) . ?
P1 C7 1.835(3) . ?
P1 C2 1.836(3) . ?
P2 C36 1.813(3) . ?
P2 C24 1.822(3) . ?
P2 C30 1.824(3) . ?
F1 C3 1.359(3) . ?
F2 C4 1.344(3) . ?
F3 C5 1.339(3) . ?
F4 C6 1.358(3) . ?
F5 C19 1.314(3) . ?
F6 C19 1.320(4) . ?
F7 C19 1.301(4) . ?
F8 C23 1.320(4) . ?
F9 C23 1.324(4) . ?
F10 C23 1.303(4) . ?
O1 C20 1.256(3) . ?
O2 C22 1.253(3) . ?
C1 C6 1.382(4) . ?
C1 C2 1.413(3) . ?
C1S C2S 1.365(8) . ?
C1S C3S 1.382(8) 3_666 ?
C1S H1S 0.9500 . ?
C2 C3 1.383(4) . ?
C2S C3S 1.391(9) . ?
C2S H2S 0.9500 . ?
C3 C4 1.379(4) . ?
C3S C1S 1.382(8) 3_666 ?
C3S H3S 0.9500 . ?
C4 C5 1.376(4) . ?
C4S C5S 1.52(3) . ?
C4S C4S 1.58(4) 3_666 ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5 C6 1.375(4) . ?
C5S C6S 1.49(2) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7 C12 1.387(4) . ?
C7 C8 1.399(4) . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C11S C10S 1.3900 . ?
C11S C12S 1.3900 . ?
C11S H11A 0.9500 . ?
C10S C9S 1.3900 . ?
C10S H10A 0.9500 . ?
C9S C8S 1.3900 . ?
C9S H9S 0.9500 . ?
C8S C7S 1.3900 . ?
C8S H8S 0.9500 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9500 . ?
C12S H12A 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.389(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.536(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.534(4) . ?
C24 C29 1.384(4) . ?
C24 C25 1.387(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.385(4) . ?
C30 C35 1.393(4) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.384(4) . ?
C36 C41 1.392(4) . ?
C37 C38 1.387(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 O2 177.57(9) . . ?
C1 Pd1 O1 88.43(9) . . ?
O2 Pd1 O1 89.25(7) . . ?
C1 Pd1 P2 91.79(7) . . ?
O2 Pd1 P2 90.51(5) . . ?
O1 Pd1 P2 178.67(5) . . ?
C13 P1 C7 105.23(13) . . ?
C13 P1 C2 103.83(12) . . ?
C7 P1 C2 102.78(12) . . ?
C36 P2 C24 108.21(12) . . ?
C36 P2 C30 106.08(12) . . ?
C24 P2 C30 103.79(12) . . ?
C36 P2 Pd1 106.05(9) . . ?
C24 P2 Pd1 118.72(9) . . ?
C30 P2 Pd1 113.30(9) . . ?
C20 O1 Pd1 123.24(17) . . ?
C22 O2 Pd1 124.04(17) . . ?
C6 C1 C2 118.4(2) . . ?
C6 C1 Pd1 122.69(19) . . ?
C2 C1 Pd1 118.47(18) . . ?
C2S C1S C3S 120.7(6) . 3_666 ?
C2S C1S H1S 119.7 . . ?
C3S C1S H1S 119.7 3_666 . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 P1 126.7(2) . . ?
C1 C2 P1 114.93(19) . . ?
C1S C2S C3S 120.2(6) . . ?
C1S C2S H2S 119.9 . . ?
C3S C2S H2S 119.9 . . ?
F1 C3 C4 116.2(2) . . ?
F1 C3 C2 121.6(2) . . ?
C4 C3 C2 122.2(2) . . ?
C1S C3S C2S 119.1(6) 3_666 . ?
C1S C3S H3S 120.5 3_666 . ?
C2S C3S H3S 120.5 . . ?
F2 C4 C5 119.5(2) . . ?
F2 C4 C3 121.3(2) . . ?
C5 C4 C3 119.2(2) . . ?
C5S C4S C4S 112(2) . 3_666 ?
C5S C4S H4SA 109.1 . . ?
C4S C4S H4SA 109.1 3_666 . ?
C5S C4S H4SB 109.1 . . ?
C4S C4S H4SB 109.1 3_666 . ?
H4SA C4S H4SB 107.9 . . ?
F3 C5 C6 121.1(2) . . ?
F3 C5 C4 119.3(2) . . ?
C6 C5 C4 119.6(2) . . ?
C6S C5S C4S 112.8(16) . . ?
C6S C5S H5SA 109.0 . . ?
C4S C5S H5SA 109.0 . . ?
C6S C5S H5SB 109.0 . . ?
C4S C5S H5SB 109.0 . . ?
H5SA C5S H5SB 107.8 . . ?
F4 C6 C5 117.2(2) . . ?
F4 C6 C1 120.6(2) . . ?
C5 C6 C1 122.2(2) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C12 C7 C8 118.3(3) . . ?
C12 C7 P1 115.6(2) . . ?
C8 C7 P1 125.8(2) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11A 120.0 . . ?
C12S C11S H11A 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10A 120.0 . . ?
C9S C10S H10A 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C9S C8S C7S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C7S C12S C11S 120.0 . . ?
C7S C12S H12A 120.0 . . ?
C11S C12S H12A 120.0 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 119.2(3) . . ?
C18 C13 P1 122.6(2) . . ?
C14 C13 P1 117.4(2) . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.9(3) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
F7 C19 F5 108.5(3) . . ?
F7 C19 F6 106.7(3) . . ?
F5 C19 F6 105.4(3) . . ?
F7 C19 C20 110.8(2) . . ?
F5 C19 C20 112.7(3) . . ?
F6 C19 C20 112.5(2) . . ?
O1 C20 C21 129.8(3) . . ?
O1 C20 C19 113.6(2) . . ?
C21 C20 C19 116.5(2) . . ?
C20 C21 C22 124.1(3) . . ?
C20 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
O2 C22 C21 129.5(3) . . ?
O2 C22 C23 112.6(2) . . ?
C21 C22 C23 117.7(2) . . ?
F10 C23 F8 107.4(3) . . ?
F10 C23 F9 106.3(3) . . ?
F8 C23 F9 107.3(3) . . ?
F10 C23 C22 113.0(2) . . ?
F8 C23 C22 109.3(2) . . ?
F9 C23 C22 113.2(3) . . ?
C29 C24 C25 119.7(3) . . ?
C29 C24 P2 122.7(2) . . ?
C25 C24 P2 117.5(2) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 119.3(3) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C35 119.3(3) . . ?
C31 C30 P2 120.8(2) . . ?
C35 C30 P2 119.8(2) . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C30 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C30 C35 H35 120.1 . . ?
C37 C36 C41 119.3(3) . . ?
C37 C36 P2 121.5(2) . . ?
C41 C36 P2 119.0(2) . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 120.3(3) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?

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 -1.4(4) . . . . ?
Pd1 C1 C2 C3 170.87(19) . . . . ?
C6 C1 C2 P1 177.47(19) . . . . ?
Pd1 C1 C2 P1 -10.3(3) . . . . ?
C13 P1 C2 C3 -38.6(3) . . . . ?
C7 P1 C2 C3 70.9(3) . . . . ?
C13 P1 C2 C1 142.72(19) . . . . ?
C7 P1 C2 C1 -107.8(2) . . . . ?
C3S C1S C2S C3S 0.3(10) 3_666 . . . ?
C1 C2 C3 F1 -178.2(2) . . . . ?
P1 C2 C3 F1 3.1(4) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
P1 C2 C3 C4 -177.4(2) . . . . ?
C1S C2S C3S C1S -0.3(10) . . . 3_666 ?
F1 C3 C4 F2 0.3(4) . . . . ?
C2 C3 C4 F2 -179.2(2) . . . . ?
F1 C3 C4 C5 179.6(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
F2 C4 C5 F3 -0.3(4) . . . . ?
C3 C4 C5 F3 -179.5(2) . . . . ?
F2 C4 C5 C6 178.0(2) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4S C4S C5S C6S -178.3(16) 3_666 . . . ?
F3 C5 C6 F4 -0.1(4) . . . . ?
C4 C5 C6 F4 -178.3(2) . . . . ?
F3 C5 C6 C1 179.4(2) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C2 C1 C6 F4 179.6(2) . . . . ?
Pd1 C1 C6 F4 7.8(3) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
Pd1 C1 C6 C5 -171.6(2) . . . . ?
C13 P1 C7 C12 -119.5(2) . . . . ?
C2 P1 C7 C12 132.1(2) . . . . ?
C13 P1 C7 C8 67.0(3) . . . . ?
C2 P1 C7 C8 -41.4(3) . . . . ?
C12 C7 C8 C9 -0.5(4) . . . . ?
P1 C7 C8 C9 172.9(2) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C12S C11S C10S C9S 0.0 . . . . ?
C11S C10S C9S C8S 0.0 . . . . ?
C10S C9S C8S C7S 0.0 . . . . ?
C9S C8S C7S C12S 0.0 . . . . ?
C8S C7S C12S C11S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C10 C11 C12 C7 -0.3(6) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
P1 C7 C12 C11 -173.4(3) . . . . ?
C7 P1 C13 C18 25.5(3) . . . . ?
C2 P1 C13 C18 133.1(2) . . . . ?
C7 P1 C13 C14 -164.5(2) . . . . ?
C2 P1 C13 C14 -56.9(2) . . . . ?
C18 C13 C14 C15 -0.7(4) . . . . ?
P1 C13 C14 C15 -171.1(2) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
P1 C13 C18 C17 170.3(3) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
Pd1 O1 C20 C21 2.6(4) . . . . ?
Pd1 O1 C20 C19 -173.89(17) . . . . ?
F7 C19 C20 O1 87.3(3) . . . . ?
F5 C19 C20 O1 -151.0(3) . . . . ?
F6 C19 C20 O1 -32.0(4) . . . . ?
F7 C19 C20 C21 -89.8(3) . . . . ?
F5 C19 C20 C21 32.0(4) . . . . ?
F6 C19 C20 C21 150.9(3) . . . . ?
O1 C20 C21 C22 -2.6(5) . . . . ?
C19 C20 C21 C22 173.8(3) . . . . ?
Pd1 O2 C22 C21 1.7(4) . . . . ?
Pd1 O2 C22 C23 177.37(17) . . . . ?
C20 C21 C22 O2 0.1(5) . . . . ?
C20 C21 C22 C23 -175.4(3) . . . . ?
O2 C22 C23 F10 37.1(4) . . . . ?
C21 C22 C23 F10 -146.7(3) . . . . ?
O2 C22 C23 F8 -82.4(3) . . . . ?
C21 C22 C23 F8 93.8(3) . . . . ?
O2 C22 C23 F9 158.0(3) . . . . ?
C21 C22 C23 F9 -25.7(4) . . . . ?
C36 P2 C24 C29 -6.2(3) . . . . ?
C30 P2 C24 C29 -118.6(2) . . . . ?
Pd1 P2 C24 C29 114.6(2) . . . . ?
C36 P2 C24 C25 174.3(2) . . . . ?
C30 P2 C24 C25 61.9(2) . . . . ?
Pd1 P2 C24 C25 -64.9(2) . . . . ?
C29 C24 C25 C26 -1.4(4) . . . . ?
P2 C24 C25 C26 178.1(2) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C25 C24 C29 C28 1.8(4) . . . . ?
P2 C24 C29 C28 -177.6(3) . . . . ?
C27 C28 C29 C24 -0.9(5) . . . . ?
C36 P2 C30 C31 88.5(3) . . . . ?
C24 P2 C30 C31 -157.6(2) . . . . ?
Pd1 P2 C30 C31 -27.5(3) . . . . ?
C36 P2 C30 C35 -89.9(2) . . . . ?
C24 P2 C30 C35 24.0(3) . . . . ?
Pd1 P2 C30 C35 154.2(2) . . . . ?
C35 C30 C31 C32 0.1(5) . . . . ?
P2 C30 C31 C32 -178.2(2) . . . . ?
C30 C31 C32 C33 -1.3(5) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 C30 -1.2(5) . . . . ?
C31 C30 C35 C34 1.1(5) . . . . ?
P2 C30 C35 C34 179.5(3) . . . . ?
C24 P2 C36 C37 -113.7(3) . . . . ?
C30 P2 C36 C37 -2.9(3) . . . . ?
Pd1 P2 C36 C37 117.9(2) . . . . ?
C24 P2 C36 C41 70.7(2) . . . . ?
C30 P2 C36 C41 -178.4(2) . . . . ?
Pd1 P2 C36 C41 -57.7(2) . . . . ?
C41 C36 C37 C38 0.9(5) . . . . ?
P2 C36 C37 C38 -174.7(3) . . . . ?
C36 C37 C38 C39 -1.3(5) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C38 C39 C40 C41 0.6(5) . . . . ?
C39 C40 C41 C36 -1.0(4) . . . . ?
C37 C36 C41 C40 0.2(4) . . . . ?
P2 C36 C41 C40 175.9(2) . . . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1024466'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 Br2 F8 P2 Pd'
_chemical_formula_sum            'C36 H22 Br2 F8 P2 Pd'
_chemical_formula_weight         934.69

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.797(3)
_cell_length_b                   12.955(3)
_cell_length_c                   16.382(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3352.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4984
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.37

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    3.104
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26038
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3855
_reflns_number_gt                2719
_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    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0319P)²+1.3231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3855
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.0000 0.75603(2) 0.2500 0.02251(9) Uani 1 2 d S T P . .
Br1 Br 0.07975(2) 0.75026(2) 0.37675(2) 0.03369(9) Uani 1 1 d . . . . .
P1 P 0.12016(5) 0.73698(5) 0.16947(4) 0.02383(16) Uani 1 1 d . . . . .
F1 F 0.20347(11) 0.90095(12) 0.26610(11) 0.0400(5) Uani 1 1 d . . . . .
F2 F 0.34760(13) 0.89655(14) 0.35132(12) 0.0523(5) Uani 1 1 d . . . . .
F3 F 0.44820(13) 0.72764(15) 0.34756(15) 0.0591(6) Uani 1 1 d . . . . .
F4 F 0.40363(11) 0.56404(13) 0.25717(14) 0.0556(6) Uani 1 1 d . . . . .
C1 C 0.22331(18) 0.73067(19) 0.22009(18) 0.0256(6) Uani 1 1 d . . . . .
C2 C 0.24999(19) 0.8146(2) 0.26540(17) 0.0285(7) Uani 1 1 d . . . . .
C3 C 0.3237(2) 0.8137(2) 0.30830(18) 0.0330(7) Uani 1 1 d . . . . .
C4 C 0.37519(19) 0.7283(2) 0.3059(2) 0.0350(7) Uani 1 1 d . . . . .
C5 C 0.35112(18) 0.6456(2) 0.2596(2) 0.0339(7) Uani 1 1 d . . . . .
C6 C 0.27618(18) 0.6450(2) 0.21804(19) 0.0304(7) Uani 1 1 d . . . . .
H6 H 0.2601 0.5858 0.1876 0.036 Uiso 1 1 calc R U . . .
C7 C 0.10949(18) 0.6088(2) 0.12640(17) 0.0246(6) Uani 1 1 d . . . . .
C8 C 0.09174(18) 0.5300(2) 0.18144(19) 0.0305(7) Uani 1 1 d . . . . .
H8 H 0.0895 0.5443 0.2383 0.037 Uiso 1 1 calc R U . . .
C9 C 0.07746(19) 0.4314(2) 0.1535(2) 0.0352(8) Uani 1 1 d . . . . .
H9 H 0.0651 0.3777 0.1912 0.042 Uiso 1 1 calc R U . . .
C10 C 0.08105(18) 0.4100(2) 0.0709(2) 0.0336(7) Uani 1 1 d . . . . .
H10 H 0.0718 0.3417 0.0519 0.040 Uiso 1 1 calc R U . . .
C11 C 0.09801(19) 0.4877(2) 0.0162(2) 0.0352(8) Uani 1 1 d . . . . .
H11 H 0.1005 0.4730 -0.0406 0.042 Uiso 1 1 calc R U . . .
C12 C 0.11145(18) 0.5876(2) 0.04374(19) 0.0295(7) Uani 1 1 d . . . . .
H12 H 0.1220 0.6415 0.0058 0.035 Uiso 1 1 calc R U . . .
C13 C 0.13891(17) 0.8298(2) 0.08907(17) 0.0264(6) Uani 1 1 d . . . . .
C14 C 0.0918(2) 0.9199(2) 0.0864(2) 0.0355(7) Uani 1 1 d . . . . .
H14 H 0.0486 0.9315 0.1257 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1071(2) 0.9931(2) 0.0269(2) 0.0462(9) Uani 1 1 d . . . . .
H15 H 0.0754 1.0553 0.0260 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1683(2) 0.9756(3) -0.0308(2) 0.0491(9) Uani 1 1 d . . . . .
H16 H 0.1776 1.0254 -0.0725 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2162(2) 0.8873(3) -0.0294(2) 0.0421(8) Uani 1 1 d . . . . .
H17 H 0.2583 0.8760 -0.0699 0.051 Uiso 1 1 calc R U . . .
C18 C 0.20287(19) 0.8151(2) 0.03127(19) 0.0341(7) Uani 1 1 d . . . . .
H18 H 0.2374 0.7551 0.0337 0.041 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 P1 2.3248(8) . ?
Pd1 P1 2.3248(8) 3 ?
Pd1 Br1 2.4300(5) . ?
Pd1 Br1 2.4300(5) 3 ?
P1 C13 1.808(3) . ?
P1 C7 1.812(3) . ?
P1 C1 1.830(3) . ?
F1 C2 1.338(3) . ?
F2 C3 1.338(3) . ?
F3 C4 1.341(4) . ?
F4 C5 1.344(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.389(4) . ?
C2 C3 1.360(4) . ?
C3 C4 1.374(4) . ?
C4 C5 1.366(4) . ?
C5 C6 1.366(4) . ?
C6 H6 0.9500 . ?
C7 C12 1.382(4) . ?
C7 C8 1.390(4) . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 C18 1.398(4) . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P1 167.81(3) . 3 ?
P1 Pd1 Br1 93.34(2) . . ?
P1 Pd1 Br1 86.28(2) 3 . ?
P1 Pd1 Br1 86.28(2) . 3 ?
P1 Pd1 Br1 93.35(2) 3 3 ?
Br1 Pd1 Br1 176.471(19) . 3 ?
C13 P1 C7 109.93(13) . . ?
C13 P1 C1 102.36(12) . . ?
C7 P1 C1 102.61(12) . . ?
C13 P1 Pd1 118.47(10) . . ?
C7 P1 Pd1 104.02(9) . . ?
C1 P1 Pd1 118.33(10) . . ?
C2 C1 C6 117.3(3) . . ?
C2 C1 P1 118.7(2) . . ?
C6 C1 P1 124.0(2) . . ?
F1 C2 C3 118.2(2) . . ?
F1 C2 C1 119.6(3) . . ?
C3 C2 C1 122.1(3) . . ?
F2 C3 C2 120.5(3) . . ?
F2 C3 C4 119.6(3) . . ?
C2 C3 C4 119.9(3) . . ?
F3 C4 C5 121.1(3) . . ?
F3 C4 C3 120.0(3) . . ?
C5 C4 C3 118.9(3) . . ?
F4 C5 C4 117.5(3) . . ?
F4 C5 C6 121.0(3) . . ?
C4 C5 C6 121.5(3) . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C7 C8 119.6(3) . . ?
C12 C7 P1 124.1(2) . . ?
C8 C7 P1 116.0(2) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.1(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 P1 119.7(2) . . ?
C18 C13 P1 121.5(2) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?

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
C13 P1 C1 C2 70.6(2) . . . . ?
C7 P1 C1 C2 -175.4(2) . . . . ?
Pd1 P1 C1 C2 -61.6(2) . . . . ?
C13 P1 C1 C6 -111.4(3) . . . . ?
C7 P1 C1 C6 2.6(3) . . . . ?
Pd1 P1 C1 C6 116.3(2) . . . . ?
C6 C1 C2 F1 176.7(3) . . . . ?
P1 C1 C2 F1 -5.2(4) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
P1 C1 C2 C3 176.4(2) . . . . ?
F1 C2 C3 F2 1.4(4) . . . . ?
C1 C2 C3 F2 179.8(3) . . . . ?
F1 C2 C3 C4 -176.9(3) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
F2 C3 C4 F3 1.1(5) . . . . ?
C2 C3 C4 F3 179.4(3) . . . . ?
F2 C3 C4 C5 -178.0(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
F3 C4 C5 F4 -0.4(5) . . . . ?
C3 C4 C5 F4 178.7(3) . . . . ?
F3 C4 C5 C6 178.9(3) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
F4 C5 C6 C1 -178.9(3) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
P1 C1 C6 C5 -178.0(2) . . . . ?
C13 P1 C7 C12 -2.9(3) . . . . ?
C1 P1 C7 C12 -111.2(3) . . . . ?
Pd1 P1 C7 C12 124.9(2) . . . . ?
C13 P1 C7 C8 -177.8(2) . . . . ?
C1 P1 C7 C8 73.9(2) . . . . ?
Pd1 P1 C7 C8 -49.9(2) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
P1 C7 C8 C9 176.0(2) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C8 C7 C12 C11 -1.7(4) . . . . ?
P1 C7 C12 C11 -176.4(2) . . . . ?
C10 C11 C12 C7 1.3(5) . . . . ?
C7 P1 C13 C14 131.5(2) . . . . ?
C1 P1 C13 C14 -120.0(2) . . . . ?
Pd1 P1 C13 C14 12.2(3) . . . . ?
C7 P1 C13 C18 -51.5(3) . . . . ?
C1 P1 C13 C18 57.0(3) . . . . ?
Pd1 P1 C13 C18 -170.9(2) . . . . ?
C18 C13 C14 C15 0.9(5) . . . . ?
P1 C13 C14 C15 177.9(3) . . . . ?
C13 C14 C15 C16 1.2(5) . . . . ?
C14 C15 C16 C17 -1.6(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C13 2.4(5) . . . . ?
C14 C13 C18 C17 -2.7(4) . . . . ?
P1 C13 C18 C17 -179.7(2) . . . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
