# Electronic Supplementary Material (ESI) for ChemComm.
# 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_cc197
_database_code_depnum_ccdc_archive 'CCDC 1002270'
_audit_update_record             
;
2014-12-05 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H45 B F15 P3 Pd'
_chemical_formula_weight         1092.94

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'
B B 0.0013 0.0007 '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

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

_cell_length_a                   9.7351(4)
_cell_length_b                   29.7778(12)
_cell_length_c                   16.3484(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9431(16)
_cell_angle_gamma                90.00
_cell_volume                     4579.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9809
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            88562
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         28.13
_reflns_number_total             11118
_reflns_number_gt                7584
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0245P)²+2.4470P] 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         11118
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.04085(2) 0.865479(7) 0.762062(13) 0.01146(5) Uani 1 1 d . . .
C C -0.1143(3) 0.83814(9) 0.81312(16) 0.0123(6) Uani 1 1 d . . .
P1 P 0.08894(7) 0.78995(2) 0.75638(4) 0.01275(15) Uani 1 1 d . . .
P2 P -0.07381(8) 0.93128(2) 0.78231(4) 0.01399(16) Uani 1 1 d . . .
P3 P 0.22990(8) 0.89747(2) 0.71584(5) 0.01698(16) Uani 1 1 d . . .
C11 C -0.1650(3) 0.79604(9) 0.79098(16) 0.0132(6) Uani 1 1 d . . .
C12 C -0.0818(3) 0.76522(9) 0.75394(16) 0.0115(6) Uani 1 1 d . . .
C13 C -0.1249(3) 0.72377(9) 0.72888(16) 0.0137(6) Uani 1 1 d . . .
H13 H -0.0636 0.7057 0.7059 0.016 Uiso 1 1 calc R . .
C14 C -0.2630(3) 0.70389(8) 0.73445(17) 0.0136(6) Uani 1 1 d . . .
H14 H -0.3196 0.6976 0.6753 0.016 Uiso 1 1 calc R . .
C15 C -0.3449(3) 0.73668(9) 0.77139(17) 0.0151(6) Uani 1 1 d . . .
H15 H -0.4364 0.7278 0.7759 0.018 Uiso 1 1 calc R . .
C16 C -0.3003(3) 0.77775(9) 0.79883(17) 0.0162(6) Uani 1 1 d . . .
H16 H -0.3586 0.7957 0.8243 0.019 Uiso 1 1 calc R . .
C21 C -0.1748(3) 0.86742(9) 0.86715(16) 0.0141(6) Uani 1 1 d . . .
C25 C -0.2943(3) 0.87930(10) 0.97793(18) 0.0205(7) Uani 1 1 d . . .
H25 H -0.3308 0.8676 1.0222 0.025 Uiso 1 1 calc R . .
C24 C -0.3054(3) 0.92464(10) 0.95987(17) 0.0198(6) Uani 1 1 d . . .
H24 H -0.3541 0.9439 0.9894 0.024 Uiso 1 1 calc R . .
C23 C -0.2457(3) 0.94189(9) 0.89884(17) 0.0188(6) Uani 1 1 d . . .
H23 H -0.2521 0.9731 0.8867 0.023 Uiso 1 1 calc R . .
C22 C -0.1759(3) 0.91364(9) 0.85492(16) 0.0141(6) Uani 1 1 d . . .
C26 C -0.2306(3) 0.85075(9) 0.93218(17) 0.0187(6) Uani 1 1 d . . .
H26 H -0.2244 0.8196 0.9448 0.022 Uiso 1 1 calc R . .
C31 C 0.3291(3) 0.86472(10) 0.65720(19) 0.0266(7) Uani 1 1 d . . .
H31A H 0.2633 0.8513 0.6076 0.040 Uiso 1 1 calc R . .
H31B H 0.3813 0.8409 0.6935 0.040 Uiso 1 1 calc R . .
H31C H 0.3964 0.8842 0.6388 0.040 Uiso 1 1 calc R . .
C32 C 0.3708(3) 0.91530(10) 0.80586(19) 0.0267(7) Uani 1 1 d . . .
H32A H 0.4513 0.9265 0.7861 0.040 Uiso 1 1 calc R . .
H32B H 0.4016 0.8898 0.8440 0.040 Uiso 1 1 calc R . .
H32C H 0.3355 0.9393 0.8361 0.040 Uiso 1 1 calc R . .
C33 C 0.2019(3) 0.94762(10) 0.65048(19) 0.0246(7) Uani 1 1 d . . .
H33A H 0.2935 0.9586 0.6443 0.037 Uiso 1 1 calc R . .
H33B H 0.1569 0.9708 0.6773 0.037 Uiso 1 1 calc R . .
H33C H 0.1400 0.9405 0.5945 0.037 Uiso 1 1 calc R . .
C36 C -0.3920(3) 0.60960(9) 0.87385(17) 0.0165(6) Uani 1 1 d . . .
C41 C 0.1505(3) 0.76721(10) 0.66769(18) 0.0219(7) Uani 1 1 d . . .
H41 H 0.2383 0.7845 0.6671 0.026 Uiso 1 1 calc R . .
C42 C 0.2123(3) 0.76880(9) 0.85347(18) 0.0192(6) Uani 1 1 d . . .
H42 H 0.2081 0.7352 0.8519 0.023 Uiso 1 1 calc R . .
C43 C 0.0425(3) 0.77857(13) 0.58476(18) 0.0369(9) Uani 1 1 d . . .
H43A H 0.0814 0.7704 0.5371 0.055 Uiso 1 1 calc R . .
H43B H 0.0223 0.8109 0.5828 0.055 Uiso 1 1 calc R . .
H43C H -0.0454 0.7618 0.5810 0.055 Uiso 1 1 calc R . .
C44 C 0.1937(4) 0.71753(11) 0.6720(2) 0.0402(9) Uani 1 1 d . . .
H44A H 0.1084 0.6987 0.6618 0.060 Uiso 1 1 calc R . .
H44B H 0.2556 0.7109 0.7282 0.060 Uiso 1 1 calc R . .
H44C H 0.2447 0.7113 0.6289 0.060 Uiso 1 1 calc R . .
C46 C 0.1694(3) 0.78426(10) 0.93173(18) 0.0260(7) Uani 1 1 d . . .
H46A H 0.1753 0.8171 0.9356 0.039 Uiso 1 1 calc R . .
H46B H 0.2335 0.7710 0.9822 0.039 Uiso 1 1 calc R . .
H46C H 0.0716 0.7747 0.9280 0.039 Uiso 1 1 calc R . .
C45 C 0.3652(3) 0.78286(11) 0.8581(2) 0.0319(8) Uani 1 1 d . . .
H45A H 0.3902 0.7734 0.8063 0.048 Uiso 1 1 calc R . .
H45B H 0.4299 0.7687 0.9072 0.048 Uiso 1 1 calc R . .
H45C H 0.3736 0.8156 0.8636 0.048 Uiso 1 1 calc R . .
C51 C -0.2085(3) 0.95525(10) 0.69220(18) 0.0215(7) Uani 1 1 d . . .
H51 H -0.2647 0.9777 0.7156 0.026 Uiso 1 1 calc R . .
C52 C 0.0414(3) 0.97719(9) 0.83649(17) 0.0169(6) Uani 1 1 d . . .
H52 H 0.1134 0.9825 0.8036 0.020 Uiso 1 1 calc R . .
C53 C -0.1482(3) 0.97935(11) 0.6271(2) 0.0310(8) Uani 1 1 d . . .
H53A H -0.1022 0.9575 0.5980 0.047 Uiso 1 1 calc R . .
H53B H -0.0783 1.0017 0.6556 0.047 Uiso 1 1 calc R . .
H53C H -0.2254 0.9944 0.5857 0.047 Uiso 1 1 calc R . .
C54 C -0.3101(3) 0.91813(11) 0.6505(2) 0.0345(9) Uani 1 1 d . . .
H54A H -0.3897 0.9312 0.6078 0.052 Uiso 1 1 calc R . .
H54B H -0.3465 0.9026 0.6935 0.052 Uiso 1 1 calc R . .
H54C H -0.2597 0.8966 0.6233 0.052 Uiso 1 1 calc R . .
C55 C 0.1237(3) 0.96073(10) 0.92394(18) 0.0275(7) Uani 1 1 d . . .
H55A H 0.1621 0.9307 0.9189 0.041 Uiso 1 1 calc R . .
H55B H 0.0598 0.9594 0.9614 0.041 Uiso 1 1 calc R . .
H55C H 0.2020 0.9815 0.9476 0.041 Uiso 1 1 calc R . .
C56 C -0.0281(3) 1.02242(9) 0.8427(2) 0.0266(7) Uani 1 1 d . . .
H56A H -0.0790 1.0325 0.7859 0.040 Uiso 1 1 calc R . .
H56B H 0.0452 1.0444 0.8682 0.040 Uiso 1 1 calc R . .
H56C H -0.0953 1.0194 0.8778 0.040 Uiso 1 1 calc R . .
C61 C -0.1736(3) 0.61597(9) 0.72866(17) 0.0132(6) Uani 1 1 d . . .
C62 C -0.1185(3) 0.57591(9) 0.76599(17) 0.0153(6) Uani 1 1 d . . .
F62 F -0.12013(17) 0.56754(5) 0.84709(10) 0.0230(4) Uani 1 1 d . . .
C63 C -0.0567(3) 0.54345(9) 0.72821(19) 0.0189(6) Uani 1 1 d . . .
F63 F -0.00088(17) 0.50615(5) 0.77089(11) 0.0293(4) Uani 1 1 d . . .
C64 C -0.0478(3) 0.54954(9) 0.6465(2) 0.0215(7) Uani 1 1 d . . .
F64 F 0.01618(19) 0.51862(6) 0.60862(12) 0.0340(5) Uani 1 1 d . . .
C65 C -0.1034(3) 0.58754(10) 0.60523(18) 0.0189(6) Uani 1 1 d . . .
F65 F -0.09543(18) 0.59445(6) 0.52488(10) 0.0285(4) Uani 1 1 d . . .
C66 C -0.1659(3) 0.61916(9) 0.64529(17) 0.0158(6) Uani 1 1 d . . .
F66 F -0.21694(17) 0.65528(5) 0.59682(9) 0.0226(4) Uani 1 1 d . . .
B B -0.2334(3) 0.65435(10) 0.78526(19) 0.0129(6) Uani 1 1 d . . .
C71 C -0.3806(3) 0.63189(9) 0.80117(16) 0.0144(6) Uani 1 1 d . . .
C72 C -0.5055(3) 0.63006(9) 0.73677(16) 0.0143(6) Uani 1 1 d . . .
F72 F -0.51001(16) 0.64818(5) 0.66038(9) 0.0215(4) Uani 1 1 d . . .
C73 C -0.6286(3) 0.60933(9) 0.74327(18) 0.0174(6) Uani 1 1 d . . .
F73 F -0.74421(16) 0.60803(6) 0.67679(10) 0.0273(4) Uani 1 1 d . . .
C74 C -0.6328(3) 0.58790(9) 0.81636(18) 0.0178(6) Uani 1 1 d . . .
F74 F -0.74904(16) 0.56539(6) 0.82273(11) 0.0265(4) Uani 1 1 d . . .
C75 C -0.5134(3) 0.58836(9) 0.88228(17) 0.0182(6) Uani 1 1 d . . .
F76 F -0.27987(16) 0.60651(6) 0.94260(10) 0.0235(4) Uani 1 1 d . . .
C81 C -0.1123(3) 0.66568(9) 0.87376(16) 0.0136(6) Uani 1 1 d . . .
C82 C -0.1458(3) 0.68757(9) 0.94111(17) 0.0169(6) Uani 1 1 d . . .
F82 F -0.28359(16) 0.69685(5) 0.93801(10) 0.0222(4) Uani 1 1 d . . .
C83 C -0.0490(3) 0.70073(10) 1.01404(17) 0.0208(7) Uani 1 1 d . . .
F83 F -0.08992(19) 0.72309(6) 1.07497(10) 0.0309(4) Uani 1 1 d . . .
C84 C 0.0922(3) 0.69091(10) 1.02467(17) 0.0225(7) Uani 1 1 d . . .
F84 F 0.18930(18) 0.70317(6) 1.09544(10) 0.0357(5) Uani 1 1 d . . .
C85 C 0.1330(3) 0.67013(10) 0.95981(18) 0.0206(7) Uani 1 1 d . . .
F85 F 0.27153(17) 0.66190(6) 0.96700(11) 0.0319(4) Uani 1 1 d . . .
C86 C 0.0329(3) 0.65946(9) 0.88688(17) 0.0164(6) Uani 1 1 d . . .
F86 F 0.08590(16) 0.64206(5) 0.82485(10) 0.0220(4) Uani 1 1 d . . .
F75 F -0.51527(17) 0.56733(6) 0.95474(10) 0.0294(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C 2.071(3) . ?
Pd P1 2.3039(7) . ?
Pd P2 2.3208(7) . ?
Pd P3 2.3627(8) . ?
C C11 1.362(4) . ?
C C21 1.468(4) . ?
P1 C12 1.809(3) . ?
P1 C41 1.835(3) . ?
P1 C42 1.837(3) . ?
P2 C22 1.812(3) . ?
P2 C52 1.843(3) . ?
P2 C51 1.845(3) . ?
P3 C31 1.811(3) . ?
P3 C32 1.813(3) . ?
P3 C33 1.815(3) . ?
C11 C12 1.455(4) . ?
C11 C16 1.462(4) . ?
C12 C13 1.334(4) . ?
C13 C14 1.492(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.484(4) . ?
C14 B 1.681(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.336(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.391(4) . ?
C21 C26 1.403(4) . ?
C25 C24 1.380(4) . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C24 C23 1.378(4) . ?
C24 H24 0.9500 . ?
C23 C22 1.391(4) . ?
C23 H23 0.9500 . ?
C26 H26 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 F76 1.353(3) . ?
C36 C75 1.378(4) . ?
C36 C71 1.390(4) . ?
C41 C43 1.524(4) . ?
C41 C44 1.535(4) . ?
C41 H41 1.0000 . ?
C42 C46 1.516(4) . ?
C42 C45 1.529(4) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C53 1.521(4) . ?
C51 C54 1.523(4) . ?
C51 H51 1.0000 . ?
C52 C56 1.522(4) . ?
C52 C55 1.528(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.384(4) . ?
C61 C66 1.387(4) . ?
C61 B 1.667(4) . ?
C62 F62 1.353(3) . ?
C62 C63 1.367(4) . ?
C63 F63 1.349(3) . ?
C63 C64 1.372(4) . ?
C64 F64 1.349(3) . ?
C64 C65 1.357(4) . ?
C65 F65 1.352(3) . ?
C65 C66 1.375(4) . ?
C66 F66 1.352(3) . ?
B C81 1.648(4) . ?
B C71 1.662(4) . ?
C71 C72 1.389(4) . ?
C72 F72 1.351(3) . ?
C72 C73 1.376(4) . ?
C73 F73 1.349(3) . ?
C73 C74 1.365(4) . ?
C74 F74 1.342(3) . ?
C74 C75 1.367(4) . ?
C75 F75 1.344(3) . ?
C81 C86 1.386(4) . ?
C81 C82 1.389(4) . ?
C82 F82 1.358(3) . ?
C82 C83 1.372(4) . ?
C83 F83 1.341(3) . ?
C83 C84 1.372(4) . ?
C84 F84 1.342(3) . ?
C84 C85 1.372(4) . ?
C85 F85 1.346(3) . ?
C85 C86 1.368(4) . ?
C86 F86 1.354(3) . ?

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
C Pd P1 79.01(7) . . ?
C Pd P2 81.19(7) . . ?
P1 Pd P2 160.08(3) . . ?
C Pd P3 175.08(7) . . ?
P1 Pd P3 101.40(3) . . ?
P2 Pd P3 98.52(3) . . ?
C11 C C21 122.2(2) . . ?
C11 C Pd 120.44(19) . . ?
C21 C Pd 117.17(18) . . ?
C12 P1 C41 108.52(13) . . ?
C12 P1 C42 105.76(12) . . ?
C41 P1 C42 106.40(14) . . ?
C12 P1 Pd 101.72(9) . . ?
C41 P1 Pd 120.21(10) . . ?
C42 P1 Pd 113.22(10) . . ?
C22 P2 C52 105.60(12) . . ?
C22 P2 C51 103.78(13) . . ?
C52 P2 C51 108.41(13) . . ?
C22 P2 Pd 102.36(9) . . ?
C52 P2 Pd 116.06(9) . . ?
C51 P2 Pd 118.80(10) . . ?
C31 P3 C32 101.09(15) . . ?
C31 P3 C33 98.69(14) . . ?
C32 P3 C33 101.79(14) . . ?
C31 P3 Pd 121.18(10) . . ?
C32 P3 Pd 110.30(10) . . ?
C33 P3 Pd 120.57(10) . . ?
C C11 C12 119.3(2) . . ?
C C11 C16 126.4(2) . . ?
C12 C11 C16 114.4(2) . . ?
C13 C12 C11 123.1(2) . . ?
C13 C12 P1 126.7(2) . . ?
C11 C12 P1 109.93(18) . . ?
C12 C13 C14 124.4(2) . . ?
C12 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C15 C14 C13 110.5(2) . . ?
C15 C14 B 114.7(2) . . ?
C13 C14 B 109.6(2) . . ?
C15 C14 H14 107.2 . . ?
C13 C14 H14 107.2 . . ?
B C14 H14 107.2 . . ?
C16 C15 C14 125.2(2) . . ?
C16 C15 H15 117.4 . . ?
C14 C15 H15 117.4 . . ?
C15 C16 C11 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
C22 C21 C26 118.0(2) . . ?
C22 C21 C 119.4(2) . . ?
C26 C21 C 122.6(3) . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 P2 113.33(19) . . ?
C23 C22 P2 125.9(2) . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F76 C36 C75 114.5(2) . . ?
F76 C36 C71 121.2(2) . . ?
C75 C36 C71 124.3(3) . . ?
C43 C41 C44 111.9(3) . . ?
C43 C41 P1 109.3(2) . . ?
C44 C41 P1 117.4(2) . . ?
C43 C41 H41 105.8 . . ?
C44 C41 H41 105.8 . . ?
P1 C41 H41 105.8 . . ?
C46 C42 C45 110.6(2) . . ?
C46 C42 P1 111.33(19) . . ?
C45 C42 P1 111.1(2) . . ?
C46 C42 H42 107.9 . . ?
C45 C42 H42 107.9 . . ?
P1 C42 H42 107.9 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C53 C51 C54 110.6(3) . . ?
C53 C51 P2 114.7(2) . . ?
C54 C51 P2 108.8(2) . . ?
C53 C51 H51 107.4 . . ?
C54 C51 H51 107.4 . . ?
P2 C51 H51 107.4 . . ?
C56 C52 C55 110.9(2) . . ?
C56 C52 P2 117.5(2) . . ?
C55 C52 P2 108.60(19) . . ?
C56 C52 H52 106.4 . . ?
C55 C52 H52 106.4 . . ?
P2 C52 H52 106.4 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C61 C66 112.3(2) . . ?
C62 C61 B 119.8(2) . . ?
C66 C61 B 127.8(2) . . ?
F62 C62 C63 115.5(2) . . ?
F62 C62 C61 119.3(2) . . ?
C63 C62 C61 125.2(3) . . ?
F63 C63 C62 120.9(3) . . ?
F63 C63 C64 119.6(3) . . ?
C62 C63 C64 119.4(3) . . ?
F64 C64 C65 120.9(3) . . ?
F64 C64 C63 120.6(3) . . ?
C65 C64 C63 118.5(3) . . ?
F65 C65 C64 119.7(3) . . ?
F65 C65 C66 120.1(3) . . ?
C64 C65 C66 120.2(3) . . ?
F66 C66 C65 114.0(2) . . ?
F66 C66 C61 121.7(2) . . ?
C65 C66 C61 124.3(3) . . ?
C81 B C71 113.3(2) . . ?
C81 B C61 110.8(2) . . ?
C71 B C61 104.5(2) . . ?
C81 B C14 104.3(2) . . ?
C71 B C14 112.7(2) . . ?
C61 B C14 111.5(2) . . ?
C72 C71 C36 112.5(2) . . ?
C72 C71 B 121.3(2) . . ?
C36 C71 B 126.0(2) . . ?
F72 C72 C73 115.4(2) . . ?
F72 C72 C71 119.9(2) . . ?
C73 C72 C71 124.6(2) . . ?
F73 C73 C74 119.0(2) . . ?
F73 C73 C72 120.9(2) . . ?
C74 C73 C72 120.1(3) . . ?
F74 C74 C73 121.2(2) . . ?
F74 C74 C75 120.5(3) . . ?
C73 C74 C75 118.3(3) . . ?
F75 C75 C74 119.2(2) . . ?
F75 C75 C36 120.6(2) . . ?
C74 C75 C36 120.2(3) . . ?
C86 C81 C82 112.2(2) . . ?
C86 C81 B 125.3(2) . . ?
C82 C81 B 122.1(2) . . ?
F82 C82 C83 115.1(2) . . ?
F82 C82 C81 119.8(2) . . ?
C83 C82 C81 125.0(3) . . ?
F83 C83 C84 119.4(3) . . ?
F83 C83 C82 121.2(3) . . ?
C84 C83 C82 119.4(3) . . ?
F84 C84 C83 120.8(3) . . ?
F84 C84 C85 120.6(3) . . ?
C83 C84 C85 118.6(3) . . ?
F85 C85 C86 120.4(3) . . ?
F85 C85 C84 119.9(3) . . ?
C86 C85 C84 119.7(3) . . ?
F86 C86 C85 114.7(2) . . ?
F86 C86 C81 120.4(2) . . ?
C85 C86 C81 124.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_pc21
_database_code_depnum_ccdc_archive 'CCDC 1038108'
_audit_update_record             
;
2014-12-05 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H53 Cl P2 Pd'
_chemical_formula_weight         653.54

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.3466(7)
_cell_length_b                   11.6819(7)
_cell_length_c                   23.5089(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4208(9)
_cell_angle_gamma                90.00
_cell_volume                     3389.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7033
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45195
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5975
_reflns_number_gt                5310
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0354P)²+2.8832P] 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         5975
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.258085(14) 0.183471(15) 0.007622(8) 0.01659(7) Uani 1 1 d . . .
C1 C 0.4307(2) 0.5698(2) -0.19201(11) 0.0256(6) Uani 1 1 d . . .
P1 P 0.38503(5) 0.18862(5) -0.06302(3) 0.01642(14) Uani 1 1 d . . .
C11 C 0.33696(19) 0.4065(2) -0.03259(10) 0.0183(5) Uani 1 1 d . . .
C12 C 0.38722(19) 0.3429(2) -0.07529(10) 0.0174(5) Uani 1 1 d . . .
C13 C 0.41867(19) 0.3948(2) -0.12586(10) 0.0184(5) Uani 1 1 d . . .
H13 H 0.4548 0.3502 -0.1533 0.022 Uiso 1 1 calc R . .
C14 C 0.39849(19) 0.5100(2) -0.13708(10) 0.0198(5) Uani 1 1 d . . .
C15 C 0.3435(2) 0.5703(2) -0.09558(11) 0.0229(6) Uani 1 1 d . . .
H15 H 0.3258 0.6483 -0.1024 0.027 Uiso 1 1 calc R . .
C16 C 0.3135(2) 0.5207(2) -0.04462(10) 0.0213(5) Uani 1 1 d . . .
H16 H 0.2763 0.5654 -0.0176 0.026 Uiso 1 1 calc R . .
C22 C 0.15767(18) 0.3736(2) 0.09020(10) 0.0159(5) Uani 1 1 d . . .
C21 C 0.25181(19) 0.4171(2) 0.06699(10) 0.0186(5) Uani 1 1 d . . .
C19 C 0.4857(3) 0.4883(3) -0.23319(12) 0.0401(8) Uani 1 1 d . . .
H19A H 0.4362 0.4253 -0.2430 0.060 Uiso 1 1 calc R . .
H19B H 0.5518 0.4574 -0.2151 0.060 Uiso 1 1 calc R . .
H19C H 0.5041 0.5298 -0.2678 0.060 Uiso 1 1 calc R . .
C18 C 0.3291(3) 0.6191(3) -0.22207(12) 0.0388(7) Uani 1 1 d . . .
H18A H 0.3494 0.6550 -0.2580 0.058 Uiso 1 1 calc R . .
H18B H 0.2960 0.6765 -0.1975 0.058 Uiso 1 1 calc R . .
H18C H 0.2772 0.5573 -0.2299 0.058 Uiso 1 1 calc R . .
C17 C 0.5092(3) 0.6680(3) -0.17763(13) 0.0422(8) Uani 1 1 d . . .
H17A H 0.5292 0.7071 -0.2127 0.063 Uiso 1 1 calc R . .
H17B H 0.5744 0.6372 -0.1586 0.063 Uiso 1 1 calc R . .
H17C H 0.4740 0.7225 -0.1523 0.063 Uiso 1 1 calc R . .
C24 C 0.13543(19) 0.5412(2) 0.14995(9) 0.0169(5) Uani 1 1 d . . .
C23 C 0.10060(19) 0.4350(2) 0.13102(10) 0.0175(5) Uani 1 1 d . . .
H23 H 0.0366 0.4030 0.1460 0.021 Uiso 1 1 calc R . .
C25 C 0.2325(2) 0.5820(2) 0.12832(10) 0.0221(5) Uani 1 1 d . . .
H25 H 0.2603 0.6532 0.1417 0.027 Uiso 1 1 calc R . .
C26 C 0.2896(2) 0.5217(2) 0.08790(10) 0.0217(5) Uani 1 1 d . . .
H26 H 0.3554 0.5523 0.0743 0.026 Uiso 1 1 calc R . .
C31 C 0.52586(19) 0.1381(2) -0.04898(10) 0.0192(5) Uani 1 1 d . . .
H31 H 0.5226 0.0539 -0.0417 0.023 Uiso 1 1 calc R . .
C C 0.31575(19) 0.3475(2) 0.02411(10) 0.0175(5) Uani 1 1 d . . .
H H 0.3890 0.3363 0.0424 0.021 Uiso 1 1 calc R . .
C29 C -0.0414(2) 0.5672(3) 0.20144(13) 0.0363(7) Uani 1 1 d . . .
H29A H -0.0784 0.5670 0.1641 0.054 Uiso 1 1 calc R . .
H29B H -0.0799 0.6181 0.2272 0.054 Uiso 1 1 calc R . .
H29C H -0.0405 0.4894 0.2170 0.054 Uiso 1 1 calc R . .
C28 C 0.1364(3) 0.5973(3) 0.25196(11) 0.0384(7) Uani 1 1 d . . .
H28A H 0.1381 0.5165 0.2632 0.058 Uiso 1 1 calc R . .
H28B H 0.1000 0.6421 0.2811 0.058 Uiso 1 1 calc R . .
H28C H 0.2106 0.6253 0.2481 0.058 Uiso 1 1 calc R . .
C27 C 0.0702(2) 0.7369(2) 0.17994(12) 0.0316(6) Uani 1 1 d . . .
H27A H 0.1440 0.7672 0.1778 0.047 Uiso 1 1 calc R . .
H27B H 0.0309 0.7785 0.2092 0.047 Uiso 1 1 calc R . .
H27C H 0.0327 0.7464 0.1430 0.047 Uiso 1 1 calc R . .
C32 C 0.3438(2) 0.1283(2) -0.13289(11) 0.0231(6) Uani 1 1 d . . .
H32 H 0.3935 0.1594 -0.1621 0.028 Uiso 1 1 calc R . .
C33 C 0.5689(2) 0.1953(2) 0.00540(12) 0.0295(6) Uani 1 1 d . . .
H33A H 0.6412 0.1653 0.0150 0.044 Uiso 1 1 calc R . .
H33B H 0.5200 0.1790 0.0366 0.044 Uiso 1 1 calc R . .
H33C H 0.5732 0.2782 -0.0005 0.044 Uiso 1 1 calc R . .
C34 C 0.6013(2) 0.1569(2) -0.09824(12) 0.0291(6) Uani 1 1 d . . .
H34A H 0.5746 0.1138 -0.1315 0.044 Uiso 1 1 calc R . .
H34B H 0.6743 0.1304 -0.0874 0.044 Uiso 1 1 calc R . .
H34C H 0.6037 0.2386 -0.1076 0.044 Uiso 1 1 calc R . .
C36 C 0.2290(2) 0.1670(3) -0.14840(13) 0.0363(7) Uani 1 1 d . . .
H36A H 0.2107 0.1437 -0.1875 0.054 Uiso 1 1 calc R . .
H36B H 0.2244 0.2505 -0.1453 0.054 Uiso 1 1 calc R . .
H36C H 0.1780 0.1317 -0.1223 0.054 Uiso 1 1 calc R . .
C41 C 0.1176(2) 0.1490(2) 0.13600(11) 0.0237(6) Uani 1 1 d . . .
H41 H 0.0687 0.1923 0.1616 0.028 Uiso 1 1 calc R . .
C42 C -0.0104(2) 0.2258(2) 0.03521(11) 0.0247(6) Uani 1 1 d . . .
H42 H -0.0245 0.1453 0.0226 0.030 Uiso 1 1 calc R . .
C43 C 0.2301(2) 0.1456(3) 0.16419(13) 0.0425(8) Uani 1 1 d . . .
H43A H 0.2801 0.1056 0.1393 0.064 Uiso 1 1 calc R . .
H43B H 0.2266 0.1052 0.2006 0.064 Uiso 1 1 calc R . .
H43C H 0.2558 0.2240 0.1708 0.064 Uiso 1 1 calc R . .
C44 C 0.0708(3) 0.0291(2) 0.12749(13) 0.0393(8) Uani 1 1 d . . .
H44A H -0.0039 0.0349 0.1126 0.059 Uiso 1 1 calc R . .
H44B H 0.0715 -0.0114 0.1640 0.059 Uiso 1 1 calc R . .
H44C H 0.1146 -0.0131 0.1004 0.059 Uiso 1 1 calc R . .
C45 C -0.1028(2) 0.2594(3) 0.07405(13) 0.0325(7) Uani 1 1 d . . .
H45A H -0.1724 0.2454 0.0544 0.049 Uiso 1 1 calc R . .
H45B H -0.0967 0.3408 0.0837 0.049 Uiso 1 1 calc R . .
H45C H -0.0984 0.2137 0.1090 0.049 Uiso 1 1 calc R . .
C46 C -0.0102(3) 0.2997(3) -0.01818(13) 0.0459(8) Uani 1 1 d . . .
H46A H 0.0479 0.2744 -0.0429 0.069 Uiso 1 1 calc R . .
H46B H 0.0018 0.3799 -0.0075 0.069 Uiso 1 1 calc R . .
H46C H -0.0801 0.2925 -0.0385 0.069 Uiso 1 1 calc R . .
C35 C 0.3535(2) -0.0025(2) -0.13316(11) 0.0268(6) Uani 1 1 d . . .
H35A H 0.3298 -0.0321 -0.1704 0.040 Uiso 1 1 calc R . .
H35B H 0.3078 -0.0347 -0.1037 0.040 Uiso 1 1 calc R . .
H35C H 0.4291 -0.0244 -0.1255 0.040 Uiso 1 1 calc R . .
Cl Cl 0.19180(5) -0.00503(5) -0.00835(3) 0.02969(16) Uani 1 1 d . . .
P2 P 0.12535(5) 0.22817(5) 0.06852(3) 0.01618(14) Uani 1 1 d . . .
C2 C 0.0749(2) 0.6097(2) 0.19524(10) 0.0208(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C 2.078(2) . ?
Pd P2 2.2638(6) . ?
Pd P1 2.3125(6) . ?
Pd Cl 2.3758(6) . ?
C1 C19 1.529(4) . ?
C1 C14 1.530(3) . ?
C1 C17 1.534(4) . ?
C1 C18 1.537(4) . ?
P1 C12 1.825(2) . ?
P1 C32 1.847(2) . ?
P1 C31 1.858(3) . ?
C11 C16 1.393(4) . ?
C11 C12 1.406(3) . ?
C11 C 1.529(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C22 C21 1.392(3) . ?
C22 C23 1.402(3) . ?
C22 P2 1.815(2) . ?
C21 C26 1.394(3) . ?
C21 C 1.529(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 C23 1.383(3) . ?
C24 C25 1.397(3) . ?
C24 C2 1.540(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C34 1.520(3) . ?
C31 C33 1.526(4) . ?
C31 H31 1.0000 . ?
C H 1.0000 . ?
C29 C2 1.530(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 C2 1.525(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 C2 1.530(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 C36 1.524(4) . ?
C32 C35 1.532(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C43 1.524(4) . ?
C41 C44 1.527(4) . ?
C41 P2 1.841(2) . ?
C41 H41 1.0000 . ?
C42 C46 1.524(4) . ?
C42 C45 1.530(4) . ?
C42 P2 1.833(3) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C Pd P2 85.38(6) . . ?
C Pd P1 82.81(6) . . ?
P2 Pd P1 164.24(2) . . ?
C Pd Cl 178.34(7) . . ?
P2 Pd Cl 93.54(2) . . ?
P1 Pd Cl 98.48(2) . . ?
C19 C1 C14 112.3(2) . . ?
C19 C1 C17 108.6(2) . . ?
C14 C1 C17 109.4(2) . . ?
C19 C1 C18 108.2(2) . . ?
C14 C1 C18 109.4(2) . . ?
C17 C1 C18 109.0(2) . . ?
C12 P1 C32 103.96(12) . . ?
C12 P1 C31 108.91(11) . . ?
C32 P1 C31 105.82(11) . . ?
C12 P1 Pd 98.75(8) . . ?
C32 P1 Pd 116.88(9) . . ?
C31 P1 Pd 120.81(8) . . ?
C16 C11 C12 117.0(2) . . ?
C16 C11 C 124.7(2) . . ?
C12 C11 C 118.2(2) . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 P1 124.60(18) . . ?
C11 C12 P1 113.61(17) . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 116.3(2) . . ?
C15 C14 C1 120.2(2) . . ?
C13 C14 C1 123.5(2) . . ?
C16 C15 C14 122.6(2) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 121.1(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C21 C22 C23 121.3(2) . . ?
C21 C22 P2 114.28(17) . . ?
C23 C22 P2 124.08(17) . . ?
C22 C21 C26 117.2(2) . . ?
C22 C21 C 120.9(2) . . ?
C26 C21 C 121.6(2) . . ?
C1 C19 H19A 109.5 . . ?
C1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C24 C25 116.8(2) . . ?
C23 C24 C2 122.4(2) . . ?
C25 C24 C2 120.7(2) . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C26 C25 C24 122.1(2) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C34 C31 C33 111.6(2) . . ?
C34 C31 P1 114.05(18) . . ?
C33 C31 P1 108.34(17) . . ?
C34 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
P1 C31 H31 107.5 . . ?
C11 C C21 116.0(2) . . ?
C11 C Pd 108.56(15) . . ?
C21 C Pd 115.65(15) . . ?
C11 C H 105.2 . . ?
C21 C H 105.2 . . ?
Pd C H 105.2 . . ?
C2 C29 H29A 109.5 . . ?
C2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C28 H28A 109.5 . . ?
C2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C27 H27A 109.5 . . ?
C2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C32 C35 111.5(2) . . ?
C36 C32 P1 109.47(18) . . ?
C35 C32 P1 111.37(18) . . ?
C36 C32 H32 108.1 . . ?
C35 C32 H32 108.1 . . ?
P1 C32 H32 108.1 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C41 C44 111.8(2) . . ?
C43 C41 P2 108.78(18) . . ?
C44 C41 P2 112.0(2) . . ?
C43 C41 H41 108.0 . . ?
C44 C41 H41 108.0 . . ?
P2 C41 H41 108.0 . . ?
C46 C42 C45 111.3(2) . . ?
C46 C42 P2 108.85(19) . . ?
C45 C42 P2 115.36(19) . . ?
C46 C42 H42 107.0 . . ?
C45 C42 H42 107.0 . . ?
P2 C42 H42 107.0 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C22 P2 C42 109.06(12) . . ?
C22 P2 C41 104.11(11) . . ?
C42 P2 C41 107.13(12) . . ?
C22 P2 Pd 103.64(8) . . ?
C42 P2 Pd 113.27(9) . . ?
C41 P2 Pd 118.88(8) . . ?
C28 C2 C27 108.2(2) . . ?
C28 C2 C29 109.5(2) . . ?
C27 C2 C29 107.9(2) . . ?
C28 C2 C24 108.4(2) . . ?
C27 C2 C24 111.0(2) . . ?
C29 C2 C24 111.8(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.846
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_pc23
_database_code_depnum_ccdc_archive 'CCDC 1038109'
_audit_update_record             
;
2014-12-05 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H61 P3 Pd'
_chemical_formula_weight         693.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   C2/c

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

_cell_length_a                   28.976(3)
_cell_length_b                   14.6255(14)
_cell_length_c                   31.853(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.946(2)
_cell_angle_gamma                90.00
_cell_volume                     12913(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.199
_cell_measurement_theta_max      28.349

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4416
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_T_max  0.8393
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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'
_diffrn_measurement_method       'combination of ω- and φ-scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            103779
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11379
_reflns_number_gt                10264
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0353P)²+2.9037P] 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         11379
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.070

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.256401(7) 0.599373(14) 0.211517(6) 0.01922(6) Uani 1 1 d . . .
C C 0.31971(9) 0.64729(19) 0.20130(8) 0.0212(5) Uani 1 1 d . . .
P1 P 0.30355(2) 0.60537(5) 0.28383(2) 0.02141(15) Uani 1 1 d . . .
C1 C 0.5000 0.1709(2) 0.2500 0.0178(7) Uani 1 2 d S . .
Pd1 Pd 0.5000 0.312703(18) 0.2500 0.01892(8) Uani 1 2 d S . .
P2 P 0.22986(2) 0.61514(5) 0.13612(2) 0.01965(14) Uani 1 1 d . . .
P3 P 0.18574(2) 0.54685(5) 0.22705(2) 0.02491(16) Uani 1 1 d . . .
P4 P 0.54528(2) 0.28762(5) 0.32165(2) 0.02025(15) Uani 1 1 d . . .
P5 P 0.5000 0.47313(7) 0.2500 0.0349(3) Uani 1 2 d S . .
C11 C 0.35564(9) 0.68681(18) 0.23758(8) 0.0202(5) Uani 1 1 d . . .
C12 C 0.35547(9) 0.66985(19) 0.28171(8) 0.0219(6) Uani 1 1 d . . .
C13 C 0.39170(9) 0.7015(2) 0.31803(9) 0.0261(6) Uani 1 1 d . . .
H13 H 0.3900 0.6867 0.3466 0.031 Uiso 1 1 calc R . .
C14 C 0.43012(10) 0.7538(2) 0.31402(9) 0.0310(7) Uani 1 1 d . . .
C18 C 0.45070(15) 0.8359(4) 0.38625(13) 0.0697(7) Uani 1 1 d . . .
H18A H 0.4238 0.8023 0.3917 0.105 Uiso 1 1 calc R . .
H18B H 0.4393 0.8955 0.3733 0.105 Uiso 1 1 calc R . .
H18C H 0.4761 0.8449 0.4140 0.105 Uiso 1 1 calc R . .
C82 C 0.5156(5) 0.2990(11) 0.3628(4) 0.0498(15) Uani 0.50 1 d P A 2
H82 H 0.5348 0.2682 0.3904 0.060 Uiso 0.50 1 calc PR A 2
C87 C 0.4649(2) 0.2536(6) 0.3460(2) 0.0420(13) Uani 0.50 1 d P A 2
H87A H 0.4448 0.2888 0.3212 0.063 Uiso 0.50 1 calc PR A 2
H87B H 0.4496 0.2524 0.3697 0.063 Uiso 0.50 1 calc PR A 2
H87C H 0.4684 0.1909 0.3364 0.063 Uiso 0.50 1 calc PR A 2
C88 C 0.5064(3) 0.4032(6) 0.3727(3) 0.0420(13) Uani 0.50 1 d P A 2
H88A H 0.5374 0.4354 0.3827 0.063 Uiso 0.50 1 calc PR A 2
H88B H 0.4901 0.4062 0.3956 0.063 Uiso 0.50 1 calc PR A 2
H88C H 0.4862 0.4322 0.3459 0.063 Uiso 0.50 1 calc PR A 2
C17 C 0.47068(15) 0.7820(4) 0.35504(14) 0.0697(7) Uani 1 1 d . . .
C16 C 0.39331(9) 0.74759(19) 0.23464(9) 0.0234(6) Uani 1 1 d . . .
H16 H 0.3940 0.7675 0.2064 0.028 Uiso 1 1 calc R . .
C15 C 0.42875(10) 0.7785(2) 0.27107(9) 0.0289(6) Uani 1 1 d . . .
H15 H 0.4531 0.8180 0.2669 0.035 Uiso 1 1 calc R . .
C19 C 0.49080(15) 0.6935(3) 0.38189(13) 0.0697(7) Uani 1 1 d . . .
H19A H 0.5161 0.7102 0.4086 0.105 Uiso 1 1 calc R . .
H19B H 0.5042 0.6527 0.3640 0.105 Uiso 1 1 calc R . .
H19C H 0.4646 0.6622 0.3898 0.105 Uiso 1 1 calc R . .
C20 C 0.51244(14) 0.8212(4) 0.34447(13) 0.0697(7) Uani 1 1 d . . .
H20A H 0.5385 0.8318 0.3716 0.105 Uiso 1 1 calc R . .
H20B H 0.5032 0.8794 0.3290 0.105 Uiso 1 1 calc R . .
H20C H 0.5236 0.7788 0.3257 0.105 Uiso 1 1 calc R . .
C21 C 0.32498(9) 0.64261(19) 0.15790(8) 0.0224(6) Uani 1 1 d . . .
C22 C 0.28420(9) 0.62894(19) 0.12065(8) 0.0221(6) Uani 1 1 d . . .
C23 C 0.28713(10) 0.62927(19) 0.07767(8) 0.0237(6) Uani 1 1 d . . .
H23 H 0.2582 0.6248 0.0541 0.028 Uiso 1 1 calc R . .
C24 C 0.33054(10) 0.63583(19) 0.06818(9) 0.0248(6) Uani 1 1 d . . .
C25 C 0.37171(10) 0.6425(2) 0.10478(9) 0.0291(6) Uani 1 1 d . . .
H25 H 0.4025 0.6441 0.0999 0.035 Uiso 1 1 calc R . .
C26 C 0.36948(9) 0.6468(2) 0.14710(9) 0.0287(6) Uani 1 1 d . . .
H26 H 0.3987 0.6528 0.1702 0.034 Uiso 1 1 calc R . .
C27 C 0.33592(10) 0.6356(2) 0.02177(9) 0.0287(6) Uani 1 1 d . . .
C28 C 0.35903(12) 0.7253(2) 0.01359(10) 0.0413(8) Uani 1 1 d . . .
H28A H 0.3378 0.7765 0.0152 0.062 Uiso 1 1 calc R . .
H28B H 0.3639 0.7238 -0.0156 0.062 Uiso 1 1 calc R . .
H28C H 0.3902 0.7330 0.0359 0.062 Uiso 1 1 calc R . .
C29 C 0.28706(12) 0.6263(3) -0.01318(10) 0.0444(9) Uani 1 1 d . . .
H29A H 0.2715 0.5692 -0.0085 0.067 Uiso 1 1 calc R . .
H29B H 0.2919 0.6255 -0.0424 0.067 Uiso 1 1 calc R . .
H29C H 0.2665 0.6781 -0.0110 0.067 Uiso 1 1 calc R . .
C31 C 0.15144(10) 0.6353(2) 0.24524(10) 0.0316(7) Uani 1 1 d . . .
H31A H 0.1248 0.6070 0.2536 0.047 Uiso 1 1 calc R . .
H31B H 0.1385 0.6789 0.2213 0.047 Uiso 1 1 calc R . .
H31C H 0.1726 0.6675 0.2706 0.047 Uiso 1 1 calc R . .
C30 C 0.36836(16) 0.5560(3) 0.01691(12) 0.0583(11) Uani 1 1 d . . .
H30A H 0.3995 0.5608 0.0395 0.087 Uiso 1 1 calc R . .
H30B H 0.3734 0.5584 -0.0122 0.087 Uiso 1 1 calc R . .
H30C H 0.3529 0.4980 0.0203 0.087 Uiso 1 1 calc R . .
C32 C 0.19423(11) 0.4605(2) 0.27007(10) 0.0326(7) Uani 1 1 d . . .
H32A H 0.2134 0.4863 0.2981 0.049 Uiso 1 1 calc R . .
H32B H 0.2111 0.4076 0.2627 0.049 Uiso 1 1 calc R . .
H32C H 0.1627 0.4412 0.2725 0.049 Uiso 1 1 calc R . .
C33 C 0.13669(11) 0.4912(2) 0.18560(10) 0.0386(8) Uani 1 1 d . . .
H33A H 0.1113 0.4734 0.1987 0.058 Uiso 1 1 calc R . .
H33B H 0.1490 0.4367 0.1746 0.058 Uiso 1 1 calc R . .
H33C H 0.1234 0.5337 0.1613 0.058 Uiso 1 1 calc R . .
C41 C 0.27332(11) 0.6682(2) 0.31866(9) 0.0307(7) Uani 1 1 d . . .
H41 H 0.2418 0.6364 0.3146 0.037 Uiso 1 1 calc R . .
C42 C 0.32384(10) 0.4948(2) 0.31158(9) 0.0308(6) Uani 1 1 d . . .
H42 H 0.2972 0.4713 0.3227 0.037 Uiso 1 1 calc R . .
C43 C 0.26055(11) 0.7631(2) 0.29834(10) 0.0346(7) Uani 1 1 d . . .
H43A H 0.2383 0.7934 0.3119 0.052 Uiso 1 1 calc R . .
H43B H 0.2451 0.7569 0.2667 0.052 Uiso 1 1 calc R . .
H43C H 0.2900 0.7996 0.3034 0.052 Uiso 1 1 calc R . .
C44 C 0.29676(12) 0.6716(3) 0.36772(10) 0.0422(8) Uani 1 1 d . . .
H44A H 0.2757 0.7044 0.3817 0.063 Uiso 1 1 calc R . .
H44B H 0.3278 0.7033 0.3739 0.063 Uiso 1 1 calc R . .
H44C H 0.3020 0.6091 0.3793 0.063 Uiso 1 1 calc R . .
C45 C 0.36961(11) 0.4972(3) 0.35042(11) 0.0447(9) Uani 1 1 d . . .
H45A H 0.3645 0.5372 0.3733 0.067 Uiso 1 1 calc R . .
H45B H 0.3965 0.5205 0.3407 0.067 Uiso 1 1 calc R . .
H45C H 0.3772 0.4352 0.3622 0.067 Uiso 1 1 calc R . .
C46 C 0.33036(15) 0.4268(3) 0.27707(13) 0.0550(10) Uani 1 1 d . . .
H46A H 0.3552 0.4494 0.2644 0.083 Uiso 1 1 calc R . .
H46B H 0.2998 0.4202 0.2538 0.083 Uiso 1 1 calc R . .
H46C H 0.3402 0.3673 0.2909 0.083 Uiso 1 1 calc R . .
C51 C 0.19391(9) 0.71761(19) 0.11394(9) 0.0250(6) Uani 1 1 d . . .
H51 H 0.1916 0.7218 0.0820 0.030 Uiso 1 1 calc R . .
C52 C 0.19605(10) 0.5177(2) 0.10445(9) 0.0280(6) Uani 1 1 d . . .
H52 H 0.1683 0.5061 0.1164 0.034 Uiso 1 1 calc R . .
C53 C 0.22088(11) 0.8025(2) 0.13657(10) 0.0330(7) Uani 1 1 d . . .
H53A H 0.2218 0.8025 0.1676 0.050 Uiso 1 1 calc R . .
H53B H 0.2042 0.8576 0.1223 0.050 Uiso 1 1 calc R . .
H53C H 0.2539 0.8019 0.1343 0.050 Uiso 1 1 calc R . .
C54 C 0.14255(10) 0.7140(2) 0.11774(11) 0.0362(7) Uani 1 1 d . . .
H54A H 0.1437 0.7106 0.1488 0.054 Uiso 1 1 calc R . .
H54B H 0.1260 0.6600 0.1023 0.054 Uiso 1 1 calc R . .
H54C H 0.1250 0.7692 0.1046 0.054 Uiso 1 1 calc R . .
C55 C 0.22791(14) 0.4333(2) 0.11507(12) 0.0509(9) Uani 1 1 d . . .
H55A H 0.2429 0.4295 0.1469 0.076 Uiso 1 1 calc R . .
H55B H 0.2531 0.4374 0.1003 0.076 Uiso 1 1 calc R . .
H55C H 0.2083 0.3786 0.1049 0.076 Uiso 1 1 calc R . .
C56 C 0.17456(12) 0.5292(2) 0.05492(10) 0.0383(8) Uani 1 1 d . . .
H56A H 0.1523 0.4786 0.0433 0.057 Uiso 1 1 calc R . .
H56B H 0.2005 0.5290 0.0409 0.057 Uiso 1 1 calc R . .
H56C H 0.1570 0.5873 0.0488 0.057 Uiso 1 1 calc R . .
C61 C 0.53692(8) 0.12409(17) 0.28287(8) 0.0173(5) Uani 1 1 d . . .
C62 C 0.56387(9) 0.17047(17) 0.32141(8) 0.0186(5) Uani 1 1 d . A .
C63 C 0.59824(9) 0.12740(19) 0.35524(9) 0.0237(6) Uani 1 1 d . . .
H63 H 0.6137 0.1614 0.3809 0.028 Uiso 1 1 calc R A .
C64 C 0.61089(9) 0.03592(19) 0.35291(9) 0.0252(6) Uani 1 1 d . A .
C65 C 0.58673(9) -0.00939(18) 0.31428(9) 0.0229(6) Uani 1 1 d . . .
H65 H 0.5949 -0.0713 0.3109 0.027 Uiso 1 1 calc R A .
C66 C 0.55149(9) 0.03140(17) 0.28056(9) 0.0201(5) Uani 1 1 d . A .
H66 H 0.5365 -0.0034 0.2550 0.024 Uiso 1 1 calc R . .
C67 C 0.64963(11) -0.0088(2) 0.39079(10) 0.0345(7) Uani 1 1 d . . .
C68 C 0.65810(12) -0.1092(2) 0.38171(11) 0.0405(8) Uani 1 1 d . A .
H68A H 0.6826 -0.1351 0.4069 0.061 Uiso 1 1 calc R . .
H68B H 0.6693 -0.1135 0.3555 0.061 Uiso 1 1 calc R . .
H68C H 0.6279 -0.1433 0.3768 0.061 Uiso 1 1 calc R . .
C69 C 0.69792(12) 0.0418(3) 0.39673(12) 0.0519(10) Uani 1 1 d . A .
H69A H 0.7234 0.0114 0.4196 0.078 Uiso 1 1 calc R . .
H69B H 0.6948 0.1053 0.4054 0.078 Uiso 1 1 calc R . .
H69C H 0.7062 0.0409 0.3690 0.078 Uiso 1 1 calc R . .
C70 C 0.63450(16) -0.0048(3) 0.43223(11) 0.0567(11) Uani 1 1 d . A .
H70A H 0.6588 -0.0352 0.4561 0.085 Uiso 1 1 calc R . .
H70B H 0.6034 -0.0357 0.4274 0.085 Uiso 1 1 calc R . .
H70C H 0.6314 0.0592 0.4401 0.085 Uiso 1 1 calc R . .
C81 C 0.59973(10) 0.35952(19) 0.34326(9) 0.0282(6) Uani 1 1 d . A .
H81 H 0.5886 0.4242 0.3374 0.034 Uiso 1 1 calc R . .
C83 C 0.63413(11) 0.3430(2) 0.31590(12) 0.0439(8) Uani 1 1 d . . .
H83A H 0.6576 0.3930 0.3207 0.066 Uiso 1 1 calc R A .
H83B H 0.6158 0.3403 0.2848 0.066 Uiso 1 1 calc R . .
H83C H 0.6511 0.2849 0.3247 0.066 Uiso 1 1 calc R . .
C84 C 0.62641(13) 0.3548(2) 0.39211(11) 0.0502(10) Uani 1 1 d . . .
H84A H 0.6032 0.3602 0.4091 0.075 Uiso 1 1 calc R A .
H84B H 0.6498 0.4049 0.4000 0.075 Uiso 1 1 calc R . .
H84C H 0.6434 0.2962 0.3987 0.075 Uiso 1 1 calc R . .
C89 C 0.5106(4) 0.2824(10) 0.3647(4) 0.0420(13) Uani 0.50 1 d P A 1
H89 H 0.5344 0.2643 0.3931 0.050 Uiso 0.50 1 calc PR A 1
C85 C 0.4729(3) 0.2044(7) 0.3520(3) 0.0498(15) Uani 0.50 1 d P A 1
H85A H 0.4491 0.2189 0.3240 0.075 Uiso 0.50 1 calc PR A 1
H85B H 0.4565 0.1980 0.3748 0.075 Uiso 0.50 1 calc PR A 1
H85C H 0.4892 0.1470 0.3493 0.075 Uiso 0.50 1 calc PR A 1
C86 C 0.4890(3) 0.3688(6) 0.3727(3) 0.0498(15) Uani 0.50 1 d P A 1
H86A H 0.4668 0.3910 0.3452 0.075 Uiso 0.50 1 calc PR A 1
H86B H 0.5146 0.4141 0.3840 0.075 Uiso 0.50 1 calc PR A 1
H86C H 0.4714 0.3591 0.3943 0.075 Uiso 0.50 1 calc PR A 1
C91 C 0.5401(2) 0.5451(4) 0.2844(2) 0.0366(15) Uani 0.50 1 d P A -1
H91A H 0.5309 0.6086 0.2763 0.044 Uiso 0.50 1 calc PR A -1
H91B H 0.5725 0.5337 0.2819 0.044 Uiso 0.50 1 calc PR A -1
H91C H 0.5399 0.5342 0.3147 0.044 Uiso 0.50 1 calc PR A -1
C92 C 0.5002(2) 0.5371(5) 0.1963(2) 0.0408(16) Uani 0.50 1 d P A -1
H92A H 0.4944 0.6024 0.1995 0.061 Uiso 0.50 1 calc PR A -1
H92B H 0.4747 0.5123 0.1716 0.061 Uiso 0.50 1 calc PR A -1
H92C H 0.5315 0.5288 0.1909 0.061 Uiso 0.50 1 calc PR A -1
C93 C 0.4406(2) 0.5144(4) 0.2520(2) 0.0327(14) Uani 0.50 1 d P A -1
H93A H 0.4329 0.4869 0.2772 0.049 Uiso 0.50 1 calc PR A -1
H93B H 0.4160 0.4971 0.2249 0.049 Uiso 0.50 1 calc PR A -1
H93C H 0.4415 0.5811 0.2550 0.049 Uiso 0.50 1 calc PR A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C 2.076(3) . ?
Pd P2 2.3099(7) . ?
Pd P1 2.3120(7) . ?
Pd P3 2.3701(7) . ?
C C11 1.433(4) . ?
C C21 1.436(4) . ?
P1 C12 1.794(3) . ?
P1 C41 1.846(3) . ?
P1 C42 1.854(3) . ?
C1 C61 1.434(3) 2_655 ?
C1 C61 1.434(3) . ?
C1 Pd1 2.074(3) . ?
Pd1 P4 2.3063(7) 2_655 ?
Pd1 P4 2.3063(7) . ?
Pd1 P5 2.3463(11) . ?
P2 C22 1.793(3) . ?
P2 C51 1.844(3) . ?
P2 C52 1.852(3) . ?
P3 C33 1.825(3) . ?
P3 C31 1.826(3) . ?
P3 C32 1.827(3) . ?
P4 C82 1.775(11) . ?
P4 C62 1.797(3) . ?
P4 C81 1.854(3) . ?
P4 C89 1.925(9) . ?
P5 C91 1.707(5) . ?
P5 C91 1.707(5) 2_655 ?
P5 C93 1.841(6) 2_655 ?
P5 C93 1.841(6) . ?
P5 C92 1.950(6) 2_655 ?
P5 C92 1.950(6) . ?
C11 C12 1.429(4) . ?
C11 C16 1.432(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(4) . ?
C14 C17 1.537(5) . ?
C18 C17 1.510(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C82 C87 1.558(14) . ?
C82 C88 1.594(17) . ?
C82 H82 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C17 C20 1.464(6) . ?
C17 C19 1.568(7) . ?
C16 C15 1.382(4) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.424(4) . ?
C21 C26 1.430(4) . ?
C22 C23 1.396(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(4) . ?
C24 C27 1.531(4) . ?
C25 C26 1.370(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.529(4) . ?
C27 C29 1.531(4) . ?
C27 C30 1.532(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C44 1.512(4) . ?
C41 C43 1.530(4) . ?
C41 H41 1.0000 . ?
C42 C45 1.528(4) . ?
C42 C46 1.535(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C54 1.529(4) . ?
C51 C53 1.531(4) . ?
C51 H51 1.0000 . ?
C52 C55 1.519(4) . ?
C52 C56 1.527(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.421(3) . ?
C61 C66 1.428(4) . ?
C62 C63 1.387(4) . ?
C63 C64 1.395(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.393(4) . ?
C64 C67 1.535(4) . ?
C65 C66 1.383(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C70 1.508(5) . ?
C67 C68 1.530(5) . ?
C67 C69 1.546(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C81 C83 1.522(4) . ?
C81 C84 1.524(4) . ?
C81 H81 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C89 C86 1.464(15) . ?
C89 C85 1.548(14) . ?
C89 H89 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C Pd P2 81.08(7) . . ?
C Pd P1 81.43(7) . . ?
P2 Pd P1 162.38(3) . . ?
C Pd P3 177.04(7) . . ?
P2 Pd P3 101.73(3) . . ?
P1 Pd P3 95.73(3) . . ?
C11 C C21 122.7(2) . . ?
C11 C Pd 118.51(18) . . ?
C21 C Pd 118.79(18) . . ?
C12 P1 C41 108.12(14) . . ?
C12 P1 C42 108.88(13) . . ?
C41 P1 C42 106.72(14) . . ?
C12 P1 Pd 103.94(9) . . ?
C41 P1 Pd 111.80(10) . . ?
C42 P1 Pd 117.07(10) . . ?
C61 C1 C61 123.0(3) 2_655 . ?
C61 C1 Pd1 118.51(16) 2_655 . ?
C61 C1 Pd1 118.51(16) . . ?
C1 Pd1 P4 80.846(18) . 2_655 ?
C1 Pd1 P4 80.846(18) . . ?
P4 Pd1 P4 161.69(4) 2_655 . ?
C1 Pd1 P5 180.0 . . ?
P4 Pd1 P5 99.154(18) 2_655 . ?
P4 Pd1 P5 99.154(18) . . ?
C22 P2 C51 104.26(12) . . ?
C22 P2 C52 107.71(13) . . ?
C51 P2 C52 105.45(13) . . ?
C22 P2 Pd 104.12(9) . . ?
C51 P2 Pd 117.33(9) . . ?
C52 P2 Pd 116.91(9) . . ?
C33 P3 C31 99.45(15) . . ?
C33 P3 C32 98.08(15) . . ?
C31 P3 C32 102.62(14) . . ?
C33 P3 Pd 122.11(10) . . ?
C31 P3 Pd 114.83(10) . . ?
C32 P3 Pd 116.43(10) . . ?
C82 P4 C62 107.7(5) . . ?
C82 P4 C81 102.5(5) . . ?
C62 P4 C81 108.59(12) . . ?
C62 P4 C89 100.7(4) . . ?
C81 P4 C89 108.8(4) . . ?
C82 P4 Pd1 117.3(5) . . ?
C62 P4 Pd1 103.44(9) . . ?
C81 P4 Pd1 117.02(10) . . ?
C89 P4 Pd1 116.6(4) . . ?
C91 P5 C91 103.9(4) . 2_655 ?
C91 P5 C93 49.6(3) . 2_655 ?
C91 P5 C93 104.1(3) 2_655 2_655 ?
C91 P5 C93 104.1(3) . . ?
C91 P5 C93 49.6(3) 2_655 . ?
C93 P5 C93 141.7(4) 2_655 . ?
C91 P5 C92 47.0(3) . 2_655 ?
C91 P5 C92 95.2(3) 2_655 2_655 ?
C93 P5 C92 96.6(3) 2_655 2_655 ?
C93 P5 C92 64.6(3) . 2_655 ?
C91 P5 C92 95.2(3) . . ?
C91 P5 C92 47.0(3) 2_655 . ?
C93 P5 C92 64.6(3) 2_655 . ?
C93 P5 C92 96.6(3) . . ?
C92 P5 C92 122.7(4) 2_655 . ?
C91 P5 Pd1 128.0(2) . . ?
C91 P5 Pd1 128.0(2) 2_655 . ?
C93 P5 Pd1 109.13(19) 2_655 . ?
C93 P5 Pd1 109.13(19) . . ?
C92 P5 Pd1 118.7(2) 2_655 . ?
C92 P5 Pd1 118.7(2) . . ?
C12 C11 C16 113.2(2) . . ?
C12 C11 C 120.9(2) . . ?
C16 C11 C 125.9(2) . . ?
C13 C12 C11 122.7(2) . . ?
C13 C12 P1 125.4(2) . . ?
C11 C12 P1 111.83(19) . . ?
C14 C13 C12 122.5(3) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 115.9(3) . . ?
C13 C14 C17 120.4(3) . . ?
C15 C14 C17 123.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C87 C82 C88 106.4(9) . . ?
C87 C82 P4 108.4(9) . . ?
C88 C82 P4 112.3(7) . . ?
C87 C82 H82 109.9 . . ?
C88 C82 H82 110.2 . . ?
P4 C82 H82 109.5 . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 110.0 . . ?
H87A C87 H87B 109.5 . . ?
C82 C87 H87C 109.6 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C88 H88A 108.4 . . ?
C82 C88 H88B 110.0 . . ?
H88A C88 H88B 109.5 . . ?
C82 C88 H88C 109.0 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C20 C17 C18 116.6(4) . . ?
C20 C17 C14 112.8(3) . . ?
C18 C17 C14 110.8(3) . . ?
C20 C17 C19 104.4(4) . . ?
C18 C17 C19 103.0(4) . . ?
C14 C17 C19 108.2(4) . . ?
C15 C16 C11 122.9(3) . . ?
C15 C16 H16 118.6 . . ?
C11 C16 H16 118.6 . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 113.2(2) . . ?
C22 C21 C 120.9(2) . . ?
C26 C21 C 125.9(2) . . ?
C23 C22 C21 122.9(2) . . ?
C23 C22 P2 125.4(2) . . ?
C21 C22 P2 111.64(19) . . ?
C24 C23 C22 122.3(2) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 115.5(2) . . ?
C23 C24 C27 124.6(2) . . ?
C25 C24 C27 120.0(2) . . ?
C26 C25 C24 123.1(3) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C21 122.6(2) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
C28 C27 C24 109.6(2) . . ?
C28 C27 C29 108.1(3) . . ?
C24 C27 C29 111.7(2) . . ?
C28 C27 C30 108.8(3) . . ?
C24 C27 C30 109.7(2) . . ?
C29 C27 C30 108.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C44 C41 C43 112.9(3) . . ?
C44 C41 P1 119.2(2) . . ?
C43 C41 P1 107.2(2) . . ?
C44 C41 H41 105.5 . . ?
C43 C41 H41 105.5 . . ?
P1 C41 H41 105.5 . . ?
C45 C42 C46 109.6(3) . . ?
C45 C42 P1 116.5(2) . . ?
C46 C42 P1 108.2(2) . . ?
C45 C42 H42 107.4 . . ?
C46 C42 H42 107.4 . . ?
P1 C42 H42 107.4 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C54 C51 C53 111.4(2) . . ?
C54 C51 P2 113.3(2) . . ?
C53 C51 P2 108.97(19) . . ?
C54 C51 H51 107.6 . . ?
C53 C51 H51 107.6 . . ?
P2 C51 H51 107.6 . . ?
C55 C52 C56 110.9(3) . . ?
C55 C52 P2 108.2(2) . . ?
C56 C52 P2 118.1(2) . . ?
C55 C52 H52 106.3 . . ?
C56 C52 H52 106.3 . . ?
P2 C52 H52 106.3 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C61 C66 113.7(2) . . ?
C62 C61 C1 120.6(2) . . ?
C66 C61 C1 125.7(2) . . ?
C63 C62 C61 122.9(2) . . ?
C63 C62 P4 125.3(2) . . ?
C61 C62 P4 111.65(18) . . ?
C62 C63 C64 122.3(3) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 H63 118.8 . . ?
C65 C64 C63 115.5(2) . . ?
C65 C64 C67 123.8(3) . . ?
C63 C64 C67 120.7(3) . . ?
C66 C65 C64 123.2(3) . . ?
C66 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
C65 C66 C61 122.1(2) . . ?
C65 C66 H66 118.9 . . ?
C61 C66 H66 118.9 . . ?
C70 C67 C68 107.9(3) . . ?
C70 C67 C64 109.8(3) . . ?
C68 C67 C64 112.4(3) . . ?
C70 C67 C69 111.0(3) . . ?
C68 C67 C69 107.1(3) . . ?
C64 C67 C69 108.7(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C83 C81 C84 110.8(3) . . ?
C83 C81 P4 109.0(2) . . ?
C84 C81 P4 118.5(2) . . ?
C83 C81 H81 105.9 . . ?
C84 C81 H81 105.9 . . ?
P4 C81 H81 105.9 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C89 C85 112.2(8) . . ?
C86 C89 P4 115.3(7) . . ?
C85 C89 P4 108.5(8) . . ?
C86 C89 H89 106.4 . . ?
C85 C89 H89 106.8 . . ?
P4 C89 H89 107.2 . . ?
P5 C91 H91A 109.5 . . ?
P5 C91 H91B 109.5 . . ?
P5 C91 H91C 109.5 . . ?
P5 C92 H92A 109.5 . . ?
P5 C92 H92B 109.5 . . ?
P5 C92 H92C 109.5 . . ?
P5 C93 H93A 109.5 . . ?
P5 C93 H93B 109.5 . . ?
P5 C93 H93C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.069

# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 -0.007 -0.000 1361 339 ' '
2 0.069 0.560 0.500 1361 339 ' '
_platon_squeeze_details          'a disordered molecule of hexane was removed'
####################################################################### 
# 
# 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_pc26
_database_code_depnum_ccdc_archive 'CCDC 1038110'
_audit_update_record             
;
2014-12-05 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H61 B F15 P3 Pd'
_chemical_formula_weight         1205.15

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'
B B 0.0013 0.0007 '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)/c

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

_cell_length_a                   14.7706(10)
_cell_length_b                   13.9199(9)
_cell_length_c                   28.5994(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.208(2)
_cell_angle_gamma                90.00
_cell_volume                     5871.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9029
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92881
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10345
_reflns_number_gt                8827
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0409P)²+7.1636P] 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         10345
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.919016(13) 0.216351(15) 0.338073(7) 0.01852(7) Uani 1 1 d . . .
C1 C 1.3489(2) -0.0048(2) 0.38490(12) 0.0353(8) Uani 1 1 d . . .
P1 P 1.06856(5) 0.21494(5) 0.31722(2) 0.02092(16) Uani 1 1 d . . .
C2 C 0.9218(2) 0.3319(2) 0.56875(10) 0.0292(7) Uani 1 1 d . . .
P2 P 0.80699(5) 0.23980(5) 0.39204(2) 0.02017(16) Uani 1 1 d . . .
P3 P 0.84292(6) 0.28242(6) 0.27057(3) 0.03237(19) Uani 1 1 d . . .
C11 C 1.06663(18) 0.0860(2) 0.38726(9) 0.0204(6) Uani 1 1 d . . .
C12 C 1.12250(18) 0.12541(19) 0.35525(9) 0.0214(6) Uani 1 1 d . . .
C14 C 1.24891(19) 0.0257(2) 0.38403(11) 0.0271(7) Uani 1 1 d . . .
C13 C 1.21361(19) 0.0970(2) 0.35460(10) 0.0258(6) Uani 1 1 d . . .
H13 H 1.2519 0.1274 0.3335 0.031 Uiso 1 1 calc R . .
C15 C 1.1909(2) -0.0165(2) 0.41451(10) 0.0272(7) Uani 1 1 d . . .
H15 H 1.2130 -0.0665 0.4347 0.033 Uiso 1 1 calc R . .
C17 C 1.3547(2) -0.1137(3) 0.37983(15) 0.0476(9) Uani 1 1 d . . .
H17A H 1.4184 -0.1328 0.3784 0.071 Uiso 1 1 calc R . .
H17B H 1.3209 -0.1337 0.3510 0.071 Uiso 1 1 calc R . .
H17C H 1.3287 -0.1445 0.4068 0.071 Uiso 1 1 calc R . .
C16 C 1.10166(19) 0.0125(2) 0.41624(9) 0.0244(6) Uani 1 1 d . . .
H16 H 1.0636 -0.0180 0.4374 0.029 Uiso 1 1 calc R . .
C18 C 1.3983(2) 0.0381(3) 0.34469(16) 0.0564(11) Uani 1 1 d . . .
H18A H 1.4002 0.1081 0.3479 0.085 Uiso 1 1 calc R . .
H18B H 1.3662 0.0209 0.3149 0.085 Uiso 1 1 calc R . .
H18C H 1.4603 0.0128 0.3453 0.085 Uiso 1 1 calc R . .
C19 C 1.3947(3) 0.0268(3) 0.43096(16) 0.0648(13) Uani 1 1 d . . .
H19A H 1.3917 0.0969 0.4335 0.097 Uiso 1 1 calc R . .
H19B H 1.4583 0.0063 0.4324 0.097 Uiso 1 1 calc R . .
H19C H 1.3637 -0.0024 0.4569 0.097 Uiso 1 1 calc R . .
C21 C 0.96488(17) 0.18424(19) 0.43736(9) 0.0184(6) Uani 1 1 d . . .
C22 C 0.88289(17) 0.23096(19) 0.44420(9) 0.0196(6) Uani 1 1 d . . .
C23 C 0.86761(18) 0.2740(2) 0.48690(9) 0.0223(6) Uani 1 1 d . . .
H23 H 0.8096 0.3003 0.4919 0.027 Uiso 1 1 calc R . .
C24 C 0.93541(19) 0.2795(2) 0.52236(9) 0.0233(6) Uani 1 1 d . . .
C25 C 1.01896(19) 0.2403(2) 0.51382(10) 0.0236(6) Uani 1 1 d . . .
H25 H 1.0675 0.2464 0.5369 0.028 Uiso 1 1 calc R . .
C26 C 1.03356(18) 0.1922(2) 0.47251(9) 0.0221(6) Uani 1 1 d . . .
H26 H 1.0912 0.1642 0.4681 0.026 Uiso 1 1 calc R . .
C27 C 0.8241(2) 0.3610(3) 0.57379(13) 0.0527(10) Uani 1 1 d . . .
H27A H 0.7851 0.3041 0.5707 0.079 Uiso 1 1 calc R . .
H27B H 0.8059 0.4075 0.5493 0.079 Uiso 1 1 calc R . .
H27C H 0.8180 0.3902 0.6046 0.079 Uiso 1 1 calc R . .
C28 C 0.9499(3) 0.2665(3) 0.60927(12) 0.0548(11) Uani 1 1 d . . .
H28A H 0.9433 0.3006 0.6389 0.082 Uiso 1 1 calc R . .
H28B H 1.0133 0.2473 0.6069 0.082 Uiso 1 1 calc R . .
H28C H 0.9113 0.2092 0.6083 0.082 Uiso 1 1 calc R . .
C29 C 0.9823(3) 0.4199(3) 0.57145(13) 0.0491(10) Uani 1 1 d . . .
H29A H 0.9777 0.4511 0.6019 0.074 Uiso 1 1 calc R . .
H29B H 0.9630 0.4649 0.5465 0.074 Uiso 1 1 calc R . .
H29C H 1.0453 0.4006 0.5677 0.074 Uiso 1 1 calc R . .
C31 C 0.7811(3) 0.1822(3) 0.24294(13) 0.0517(10) Uani 1 1 d . . .
H31A H 0.8239 0.1312 0.2357 0.078 Uiso 1 1 calc R . .
H31B H 0.7492 0.2042 0.2139 0.078 Uiso 1 1 calc R . .
H31C H 0.7371 0.1573 0.2643 0.078 Uiso 1 1 calc R . .
C32 C 0.7537(3) 0.3726(3) 0.27134(12) 0.0510(10) Uani 1 1 d . . .
H32A H 0.7028 0.3472 0.2881 0.076 Uiso 1 1 calc R . .
H32B H 0.7329 0.3885 0.2391 0.076 Uiso 1 1 calc R . .
H32C H 0.7774 0.4305 0.2872 0.076 Uiso 1 1 calc R . .
C33 C 0.9051(3) 0.3286(3) 0.22246(11) 0.0431(9) Uani 1 1 d . . .
H33A H 0.9416 0.3839 0.2332 0.065 Uiso 1 1 calc R . .
H33B H 0.8623 0.3485 0.1969 0.065 Uiso 1 1 calc R . .
H33C H 0.9450 0.2783 0.2113 0.065 Uiso 1 1 calc R . .
C C 0.97156(17) 0.12453(19) 0.39355(9) 0.0181(6) Uani 1 1 d . . .
C41 C 1.0973(2) 0.1894(2) 0.25628(10) 0.0273(7) Uani 1 1 d . . .
H41 H 1.0750 0.2456 0.2371 0.033 Uiso 1 1 calc R . .
C42 C 1.13049(19) 0.3265(2) 0.33325(10) 0.0263(6) Uani 1 1 d . . .
H42 H 1.1953 0.3170 0.3258 0.032 Uiso 1 1 calc R . .
C43 C 1.0447(2) 0.1030(2) 0.23742(11) 0.0388(8) Uani 1 1 d . . .
H43A H 1.0659 0.0452 0.2542 0.058 Uiso 1 1 calc R . .
H43B H 1.0540 0.0956 0.2040 0.058 Uiso 1 1 calc R . .
H43C H 0.9799 0.1123 0.2419 0.058 Uiso 1 1 calc R . .
C44 C 1.1971(2) 0.1778(3) 0.24702(12) 0.0397(8) Uani 1 1 d . . .
H44A H 1.2316 0.2317 0.2611 0.060 Uiso 1 1 calc R . .
H44B H 1.2044 0.1769 0.2132 0.060 Uiso 1 1 calc R . .
H44C H 1.2198 0.1174 0.2608 0.060 Uiso 1 1 calc R . .
C46 C 1.0945(2) 0.4125(2) 0.30521(11) 0.0356(8) Uani 1 1 d . . .
H46A H 1.0309 0.4236 0.3118 0.053 Uiso 1 1 calc R . .
H46B H 1.0990 0.3999 0.2717 0.053 Uiso 1 1 calc R . .
H46C H 1.1303 0.4696 0.3141 0.053 Uiso 1 1 calc R . .
C45 C 1.1285(2) 0.3449(2) 0.38545(11) 0.0340(7) Uani 1 1 d . . .
H45A H 1.1549 0.2899 0.4027 0.051 Uiso 1 1 calc R . .
H45B H 1.0656 0.3539 0.3938 0.051 Uiso 1 1 calc R . .
H45C H 1.1636 0.4029 0.3936 0.051 Uiso 1 1 calc R . .
C51 C 0.70997(19) 0.1560(2) 0.39591(10) 0.0282(7) Uani 1 1 d . . .
H51 H 0.7317 0.0924 0.3847 0.034 Uiso 1 1 calc R . .
C52 C 0.76229(19) 0.3637(2) 0.39032(11) 0.0269(6) Uani 1 1 d . . .
H52 H 0.7274 0.3702 0.3595 0.032 Uiso 1 1 calc R . .
F F 0.80846(11) -0.30447(12) 0.37846(6) 0.0304(4) Uani 1 1 d . . .
C54 C 0.6320(2) 0.1848(3) 0.36193(13) 0.0446(9) Uani 1 1 d . . .
H54A H 0.5864 0.1336 0.3602 0.067 Uiso 1 1 calc R . .
H54B H 0.6548 0.1953 0.3308 0.067 Uiso 1 1 calc R . .
H54C H 0.6044 0.2442 0.3728 0.067 Uiso 1 1 calc R . .
C53 C 0.6797(2) 0.1387(3) 0.44539(11) 0.0366(8) Uani 1 1 d . . .
H53A H 0.7323 0.1205 0.4659 0.055 Uiso 1 1 calc R . .
H53B H 0.6347 0.0869 0.4448 0.055 Uiso 1 1 calc R . .
H53C H 0.6528 0.1977 0.4572 0.055 Uiso 1 1 calc R . .
C55 C 0.6972(2) 0.3948(2) 0.42761(12) 0.0381(8) Uani 1 1 d . . .
H55A H 0.7313 0.4036 0.4577 0.057 Uiso 1 1 calc R . .
H55B H 0.6509 0.3451 0.4308 0.057 Uiso 1 1 calc R . .
H55C H 0.6678 0.4554 0.4181 0.057 Uiso 1 1 calc R . .
C56 C 0.8416(2) 0.4344(2) 0.38884(12) 0.0332(7) Uani 1 1 d . . .
H56A H 0.8182 0.4990 0.3819 0.050 Uiso 1 1 calc R . .
H56B H 0.8817 0.4147 0.3644 0.050 Uiso 1 1 calc R . .
H56C H 0.8757 0.4346 0.4192 0.050 Uiso 1 1 calc R . .
C61 C 0.79361(18) -0.1326(2) 0.39081(9) 0.0209(6) Uani 1 1 d . . .
C62 C 0.83480(19) -0.0947(2) 0.35208(9) 0.0226(6) Uani 1 1 d . . .
F62 F 0.82115(12) -0.13894(12) 0.30996(5) 0.0320(4) Uani 1 1 d . . .
C63 C 0.88822(18) -0.0148(2) 0.35324(9) 0.0222(6) Uani 1 1 d . . .
F63 F 0.92340(11) 0.01303(11) 0.31246(5) 0.0282(4) Uani 1 1 d . . .
C64 C 0.90893(17) 0.03786(19) 0.39369(9) 0.0178(6) Uani 1 1 d . . .
C65 C 0.87157(18) -0.00149(19) 0.43291(9) 0.0201(6) Uani 1 1 d . . .
F65 F 0.89045(11) 0.03528(12) 0.47611(5) 0.0265(4) Uani 1 1 d . . .
C66 C 0.81544(18) -0.0807(2) 0.43078(9) 0.0201(6) Uani 1 1 d . . .
F66 F 0.78335(11) -0.10797(11) 0.47231(5) 0.0257(4) Uani 1 1 d . . .
C71 C 0.68901(19) -0.2617(2) 0.43495(10) 0.0247(6) Uani 1 1 d . . .
C72 C 0.6145(2) -0.2084(2) 0.44731(10) 0.0327(7) Uani 1 1 d . . .
F72 F 0.58987(12) -0.13048(14) 0.42161(7) 0.0434(5) Uani 1 1 d . . .
C73 C 0.5643(2) -0.2279(3) 0.48451(13) 0.0458(9) Uani 1 1 d . . .
F73 F 0.49189(14) -0.1735(2) 0.49371(8) 0.0702(7) Uani 1 1 d . . .
C74 C 0.5874(3) -0.3042(3) 0.51284(13) 0.0551(11) Uani 1 1 d . . .
F74 F 0.5382(2) -0.3251(2) 0.54954(9) 0.0950(10) Uani 1 1 d . . .
C76 C 0.7112(2) -0.3363(2) 0.46510(11) 0.0330(7) Uani 1 1 d . . .
F76 F 0.78388(14) -0.39240(13) 0.45911(7) 0.0440(5) Uani 1 1 d . . .
C81 C 0.66178(19) -0.2414(2) 0.34423(10) 0.0251(6) Uani 1 1 d . . .
C82 C 0.6336(2) -0.3305(2) 0.32751(11) 0.0328(7) Uani 1 1 d . . .
F82 F 0.67027(13) -0.41134(13) 0.34649(7) 0.0434(5) Uani 1 1 d . . .
C83 C 0.5698(2) -0.3439(3) 0.29162(13) 0.0468(9) Uani 1 1 d . . .
F83 F 0.54889(17) -0.43279(19) 0.27609(8) 0.0724(7) Uani 1 1 d . . .
C84 C 0.5265(3) -0.2665(4) 0.27186(13) 0.0557(11) Uani 1 1 d . . .
F84 F 0.46127(18) -0.2781(2) 0.23774(9) 0.0955(10) Uani 1 1 d . . .
C85 C 0.5492(2) -0.1773(3) 0.28725(13) 0.0502(10) Uani 1 1 d . . .
F85 F 0.50709(18) -0.1000(2) 0.26799(9) 0.0802(8) Uani 1 1 d . . .
C86 C 0.6166(2) -0.1655(2) 0.32225(11) 0.0328(7) Uani 1 1 d . . .
F86 F 0.63713(13) -0.07388(13) 0.33447(7) 0.0432(5) Uani 1 1 d . . .
C75 C 0.6615(3) -0.3584(3) 0.50347(12) 0.0483(9) Uani 1 1 d . . .
F75 F 0.68666(19) -0.43324(19) 0.53107(9) 0.0793(8) Uani 1 1 d . . .
B B 0.7405(2) -0.2355(2) 0.38736(11) 0.0229(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
Pd C 2.148(3) . ?
Pd P1 2.3200(7) . ?
Pd P2 2.3478(7) . ?
Pd P3 2.3651(8) . ?
C1 C19 1.512(5) . ?
C1 C18 1.518(5) . ?
C1 C17 1.525(5) . ?
C1 C14 1.536(4) . ?
P1 C12 1.809(3) . ?
P1 C42 1.847(3) . ?
P1 C41 1.851(3) . ?
C2 C28 1.514(5) . ?
C2 C27 1.514(4) . ?
C2 C29 1.516(5) . ?
C2 C24 1.537(4) . ?
P2 C22 1.819(3) . ?
P2 C52 1.846(3) . ?
P2 C51 1.856(3) . ?
P3 C33 1.814(3) . ?
P3 C32 1.821(4) . ?
P3 C31 1.823(4) . ?
C11 C12 1.380(4) . ?
C11 C16 1.398(4) . ?
C11 C 1.523(4) . ?
C12 C13 1.404(4) . ?
C14 C13 1.384(4) . ?
C14 C15 1.387(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.392(4) . ?
C21 C22 1.398(4) . ?
C21 C 1.512(4) . ?
C22 C23 1.390(4) . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C C64 1.520(4) . ?
C41 C43 1.515(4) . ?
C41 C44 1.521(4) . ?
C41 H41 1.0000 . ?
C42 C45 1.517(4) . ?
C42 C46 1.520(4) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C54 1.519(4) . ?
C51 C53 1.527(4) . ?
C51 H51 1.0000 . ?
C52 C56 1.532(4) . ?
C52 C55 1.538(4) . ?
C52 H52 1.0000 . ?
F B 1.422(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C66 1.375(4) . ?
C61 C62 1.397(4) . ?
C61 B 1.633(4) . ?
C62 F62 1.358(3) . ?
C62 C63 1.363(4) . ?
C63 F63 1.360(3) . ?
C63 C64 1.389(4) . ?
C64 C65 1.390(4) . ?
C65 F65 1.352(3) . ?
C65 C66 1.379(4) . ?
C66 F66 1.357(3) . ?
C71 C76 1.377(4) . ?
C71 C72 1.389(4) . ?
C71 B 1.637(4) . ?
C72 F72 1.349(4) . ?
C72 C73 1.358(5) . ?
C73 F73 1.348(4) . ?
C73 C74 1.368(5) . ?
C74 F74 1.341(4) . ?
C74 C75 1.368(5) . ?
C76 F76 1.346(4) . ?
C76 C75 1.388(5) . ?
C81 C86 1.381(4) . ?
C81 C82 1.385(4) . ?
C81 B 1.649(4) . ?
C82 F82 1.349(4) . ?
C82 C83 1.367(5) . ?
C83 F83 1.345(4) . ?
C83 C84 1.360(6) . ?
C84 F84 1.342(4) . ?
C84 C85 1.353(6) . ?
C85 F85 1.346(4) . ?
C85 C86 1.381(5) . ?
C86 F86 1.353(4) . ?
C75 F75 1.347(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
C Pd P1 82.82(7) . . ?
C Pd P2 80.56(7) . . ?
P1 Pd P2 152.41(3) . . ?
C Pd P3 165.87(8) . . ?
P1 Pd P3 102.08(3) . . ?
P2 Pd P3 99.34(3) . . ?
C19 C1 C18 109.6(3) . . ?
C19 C1 C17 110.3(3) . . ?
C18 C1 C17 106.7(3) . . ?
C19 C1 C14 108.4(3) . . ?
C18 C1 C14 112.4(3) . . ?
C17 C1 C14 109.4(3) . . ?
C12 P1 C42 103.57(13) . . ?
C12 P1 C41 108.48(13) . . ?
C42 P1 C41 105.01(13) . . ?
C12 P1 Pd 104.18(9) . . ?
C42 P1 Pd 113.23(9) . . ?
C41 P1 Pd 121.02(10) . . ?
C28 C2 C27 108.1(3) . . ?
C28 C2 C29 108.2(3) . . ?
C27 C2 C29 109.9(3) . . ?
C28 C2 C24 109.4(3) . . ?
C27 C2 C24 112.4(2) . . ?
C29 C2 C24 108.8(2) . . ?
C22 P2 C52 106.74(13) . . ?
C22 P2 C51 110.54(13) . . ?
C52 P2 C51 108.22(13) . . ?
C22 P2 Pd 96.03(9) . . ?
C52 P2 Pd 112.12(10) . . ?
C51 P2 Pd 121.78(10) . . ?
C33 P3 C32 99.34(17) . . ?
C33 P3 C31 101.82(18) . . ?
C32 P3 C31 100.82(19) . . ?
C33 P3 Pd 121.29(12) . . ?
C32 P3 Pd 124.70(12) . . ?
C31 P3 Pd 105.06(13) . . ?
C12 C11 C16 118.0(2) . . ?
C12 C11 C 121.8(2) . . ?
C16 C11 C 120.1(2) . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 P1 114.4(2) . . ?
C13 C12 P1 125.2(2) . . ?
C13 C14 C15 117.4(3) . . ?
C13 C14 C1 122.5(3) . . ?
C15 C14 C1 120.0(3) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C19 H19A 109.5 . . ?
C1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 117.7(2) . . ?
C26 C21 C 124.3(2) . . ?
C22 C21 C 118.0(2) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 P2 124.6(2) . . ?
C21 C22 P2 114.55(19) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 117.7(2) . . ?
C25 C24 C2 120.0(2) . . ?
C23 C24 C2 122.2(2) . . ?
C24 C25 C26 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C2 C27 H27A 109.5 . . ?
C2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 H28A 109.5 . . ?
C2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C29 H29A 109.5 . . ?
C2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C C64 111.5(2) . . ?
C21 C C11 113.3(2) . . ?
C64 C C11 106.6(2) . . ?
C21 C Pd 104.32(17) . . ?
C64 C Pd 106.22(16) . . ?
C11 C Pd 114.82(17) . . ?
C43 C41 C44 109.7(3) . . ?
C43 C41 P1 110.3(2) . . ?
C44 C41 P1 117.4(2) . . ?
C43 C41 H41 106.2 . . ?
C44 C41 H41 106.2 . . ?
P1 C41 H41 106.2 . . ?
C45 C42 C46 111.1(3) . . ?
C45 C42 P1 110.5(2) . . ?
C46 C42 P1 112.2(2) . . ?
C45 C42 H42 107.6 . . ?
C46 C42 H42 107.6 . . ?
P1 C42 H42 107.6 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C54 C51 C53 112.6(3) . . ?
C54 C51 P2 110.9(2) . . ?
C53 C51 P2 114.9(2) . . ?
C54 C51 H51 105.9 . . ?
C53 C51 H51 105.9 . . ?
P2 C51 H51 105.9 . . ?
C56 C52 C55 110.3(3) . . ?
C56 C52 P2 109.11(19) . . ?
C55 C52 P2 118.8(2) . . ?
C56 C52 H52 105.9 . . ?
C55 C52 H52 105.9 . . ?
P2 C52 H52 105.9 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C66 C61 C62 111.6(2) . . ?
C66 C61 B 126.9(2) . . ?
C62 C61 B 120.8(2) . . ?
F62 C62 C63 116.7(2) . . ?
F62 C62 C61 118.8(2) . . ?
C63 C62 C61 124.5(3) . . ?
F63 C63 C62 117.4(2) . . ?
F63 C63 C64 119.1(2) . . ?
C62 C63 C64 123.4(2) . . ?
C63 C64 C65 112.7(2) . . ?
C63 C64 C 121.5(2) . . ?
C65 C64 C 125.7(2) . . ?
F65 C65 C66 115.9(2) . . ?
F65 C65 C64 121.2(2) . . ?
C66 C65 C64 123.0(2) . . ?
F66 C66 C61 120.2(2) . . ?
F66 C66 C65 115.0(2) . . ?
C61 C66 C65 124.7(2) . . ?
C76 C71 C72 114.0(3) . . ?
C76 C71 B 125.7(3) . . ?
C72 C71 B 120.3(3) . . ?
F72 C72 C73 116.4(3) . . ?
F72 C72 C71 118.9(3) . . ?
C73 C72 C71 124.6(3) . . ?
F73 C73 C72 121.0(3) . . ?
F73 C73 C74 119.7(3) . . ?
C72 C73 C74 119.3(3) . . ?
F74 C74 C73 120.2(4) . . ?
F74 C74 C75 120.6(4) . . ?
C73 C74 C75 119.2(3) . . ?
F76 C76 C71 121.4(3) . . ?
F76 C76 C75 115.6(3) . . ?
C71 C76 C75 122.9(3) . . ?
C86 C81 C82 113.5(3) . . ?
C86 C81 B 127.2(3) . . ?
C82 C81 B 119.2(3) . . ?
F82 C82 C83 115.6(3) . . ?
F82 C82 C81 120.1(3) . . ?
C83 C82 C81 124.2(3) . . ?
F83 C83 C84 119.8(3) . . ?
F83 C83 C82 120.6(4) . . ?
C84 C83 C82 119.6(3) . . ?
F84 C84 C85 120.2(4) . . ?
F84 C84 C83 120.6(4) . . ?
C85 C84 C83 119.2(3) . . ?
F85 C85 C84 120.0(3) . . ?
F85 C85 C86 120.0(4) . . ?
C84 C85 C86 120.0(3) . . ?
F86 C86 C85 116.2(3) . . ?
F86 C86 C81 120.5(3) . . ?
C85 C86 C81 123.3(3) . . ?
F75 C75 C74 120.6(3) . . ?
F75 C75 C76 119.6(3) . . ?
C74 C75 C76 119.8(3) . . ?
F B C61 105.1(2) . . ?
F B C71 111.3(2) . . ?
C61 B C71 112.9(2) . . ?
F B C81 107.9(2) . . ?
C61 B C81 113.9(2) . . ?
C71 B C81 105.7(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.064


# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.000 -0.000 386 84 ' '
2 0.500 0.500 0.500 386 84 ' '
_platon_squeeze_details          ' '




####################################################################### 
# 
# 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_cc273
_audit_block_doi                 10.5517/cc148r7d
_database_code_depnum_ccdc_archive 'CCDC 1051093'
_audit_update_record             
;
2015-02-24 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H58 B F24 P3 Pd'
_chemical_formula_weight         1445.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.1862(3)
_cell_length_b                   12.7167(3)
_cell_length_c                   37.1231(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.9670(9)
_cell_angle_gamma                90.00
_cell_volume                     6201.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.399
_cell_measurement_theta_max      68.243

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_exptl_absorpt_coefficient_mu    4.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'combination of ω- and φ-scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            112788
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         68.29
_reflns_number_total             11345
_reflns_number_gt                10917
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0550P)²+1.8028P] 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         11345
_refine_ls_number_parameters     817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.652196(15) 0.736360(17) 0.358812(6) 0.01893(8) Uani 1 1 d . . .
P1 P 0.77598(6) 0.68631(7) 0.40521(2) 0.02383(17) Uani 1 1 d . . .
P2 P 0.57053(6) 0.84993(6) 0.31740(2) 0.01970(16) Uani 1 1 d . . .
P3 P 0.51565(6) 0.63384(7) 0.37675(2) 0.02835(19) Uani 1 1 d . . .
C C 0.7827(2) 0.7939(2) 0.33625(8) 0.0192(6) Uani 1 1 d . . .
H H 0.8163 0.7292 0.3277 0.023 Uiso 1 1 calc R . .
C11 C 0.8595(2) 0.8379(2) 0.36505(8) 0.0196(6) Uani 1 1 d . . .
C12 C 0.8741(2) 0.7825(2) 0.39790(8) 0.0206(6) Uani 1 1 d . . .
C13 C 0.9560(2) 0.8057(3) 0.42295(9) 0.0255(7) Uani 1 1 d . . .
H13 H 0.9682 0.7640 0.4441 0.031 Uiso 1 1 calc R . .
C14 C 1.0198(2) 0.8896(3) 0.41693(9) 0.0281(7) Uani 1 1 d . . .
H14 H 1.0757 0.9058 0.4339 0.034 Uiso 1 1 calc R . .
C15 C 1.0008(3) 0.9494(3) 0.38595(9) 0.0289(7) Uani 1 1 d . . .
H15 H 1.0423 1.0088 0.3823 0.035 Uiso 1 1 calc R . .
C16 C 0.9223(2) 0.9239(3) 0.36017(9) 0.0245(6) Uani 1 1 d . . .
H16 H 0.9111 0.9655 0.3389 0.029 Uiso 1 1 calc R . .
B B 0.1839(2) 0.2770(3) 0.38313(9) 0.0165(6) Uani 1 1 d . . .
C21 C 0.7656(2) 0.8614(2) 0.30260(8) 0.0204(6) Uani 1 1 d . . .
C22 C 0.6709(2) 0.9076(2) 0.29360(8) 0.0212(6) Uani 1 1 d . . .
C23 C 0.6576(3) 0.9810(3) 0.26550(8) 0.0257(7) Uani 1 1 d . . .
H23 H 0.5941 1.0157 0.2606 0.031 Uiso 1 1 calc R . .
C25 C 0.8297(3) 0.9504(3) 0.25172(9) 0.0302(7) Uani 1 1 d . . .
H25 H 0.8830 0.9621 0.2365 0.036 Uiso 1 1 calc R . .
C24 C 0.7378(3) 1.0028(3) 0.24496(9) 0.0305(7) Uani 1 1 d . . .
H24 H 0.7299 1.0537 0.2262 0.037 Uiso 1 1 calc R . .
C26 C 0.8444(2) 0.8810(3) 0.28053(9) 0.0261(7) Uani 1 1 d . . .
H26 H 0.9081 0.8466 0.2853 0.031 Uiso 1 1 calc R . .
C31 C 0.4004(3) 0.6188(4) 0.34651(15) 0.0599(14) Uani 1 1 d . . .
H31A H 0.4186 0.5992 0.3224 0.090 Uiso 1 1 calc R . .
H31B H 0.3629 0.6854 0.3451 0.090 Uiso 1 1 calc R . .
H31C H 0.3576 0.5637 0.3558 0.090 Uiso 1 1 calc R . .
C32 C 0.4624(5) 0.6516(6) 0.41932(15) 0.090(2) Uani 1 1 d . . .
H32A H 0.4311 0.7214 0.4200 0.134 Uiso 1 1 calc R . .
H32B H 0.5164 0.6454 0.4391 0.134 Uiso 1 1 calc R . .
H32C H 0.4106 0.5976 0.4221 0.134 Uiso 1 1 calc R . .
C33 C 0.5543(4) 0.4968(4) 0.37934(19) 0.0700(16) Uani 1 1 d . . .
H33A H 0.4949 0.4526 0.3824 0.105 Uiso 1 1 calc R . .
H33B H 0.6049 0.4870 0.4000 0.105 Uiso 1 1 calc R . .
H33C H 0.5842 0.4770 0.3570 0.105 Uiso 1 1 calc R . .
C41 C 0.8490(3) 0.5626(3) 0.41062(13) 0.0463(10) Uani 1 1 d . . .
H41 H 0.9139 0.5803 0.4253 0.056 Uiso 1 1 calc R . .
C42 C 0.7317(3) 0.7164(4) 0.44991(10) 0.0449(10) Uani 1 1 d . . .
H42 H 0.6776 0.6637 0.4540 0.054 Uiso 1 1 calc R . .
C43 C 0.8788(3) 0.5285(3) 0.37371(16) 0.0573(13) Uani 1 1 d . . .
H43A H 0.8177 0.5083 0.3584 0.086 Uiso 1 1 calc R . .
H43B H 0.9253 0.4684 0.3766 0.086 Uiso 1 1 calc R . .
H43C H 0.9128 0.5869 0.3624 0.086 Uiso 1 1 calc R . .
C44 C 0.7997(5) 0.4740(5) 0.43064(19) 0.086(2) Uani 1 1 d . . .
H44A H 0.7478 0.4394 0.4142 0.130 Uiso 1 1 calc R . .
H44B H 0.7678 0.5031 0.4514 0.130 Uiso 1 1 calc R . .
H44C H 0.8518 0.4227 0.4392 0.130 Uiso 1 1 calc R . .
C45 C 0.8072(4) 0.7128(6) 0.48308(13) 0.079(2) Uani 1 1 d . . .
H45A H 0.8519 0.6517 0.4816 0.118 Uiso 1 1 calc R . .
H45B H 0.7704 0.7074 0.5048 0.118 Uiso 1 1 calc R . .
H45C H 0.8483 0.7772 0.4843 0.118 Uiso 1 1 calc R . .
C46 C 0.6800(3) 0.8236(4) 0.44827(12) 0.0545(12) Uani 1 1 d . . .
H46A H 0.7300 0.8780 0.4438 0.082 Uiso 1 1 calc R . .
H46B H 0.6516 0.8378 0.4713 0.082 Uiso 1 1 calc R . .
H46C H 0.6252 0.8240 0.4287 0.082 Uiso 1 1 calc R . .
C51 C 0.5016(3) 0.9608(3) 0.33539(9) 0.0334(8) Uani 1 1 d . . .
H51 H 0.4779 1.0074 0.3147 0.040 Uiso 1 1 calc R . .
C52 C 0.4859(2) 0.7868(3) 0.28137(9) 0.0281(7) Uani 1 1 d . . .
H52 H 0.4272 0.7561 0.2931 0.034 Uiso 1 1 calc R . .
C53 C 0.5741(4) 1.0248(3) 0.36147(11) 0.0490(11) Uani 1 1 d . . .
H53A H 0.6330 1.0474 0.3490 0.074 Uiso 1 1 calc R . .
H53B H 0.5972 0.9812 0.3823 0.074 Uiso 1 1 calc R . .
H53C H 0.5384 1.0867 0.3697 0.074 Uiso 1 1 calc R . .
C54 C 0.4082(3) 0.9250(4) 0.35372(12) 0.0521(12) Uani 1 1 d . . .
H54A H 0.3642 0.8826 0.3368 0.078 Uiso 1 1 calc R . .
H54B H 0.3705 0.9867 0.3611 0.078 Uiso 1 1 calc R . .
H54C H 0.4299 0.8827 0.3751 0.078 Uiso 1 1 calc R . .
C55 C 0.5440(3) 0.6951(3) 0.26628(11) 0.0415(9) Uani 1 1 d . . .
H55A H 0.5001 0.6589 0.2476 0.062 Uiso 1 1 calc R . .
H55B H 0.5647 0.6457 0.2858 0.062 Uiso 1 1 calc R . .
H55C H 0.6046 0.7219 0.2558 0.062 Uiso 1 1 calc R . .
C56 C 0.4414(3) 0.8583(3) 0.25063(10) 0.0362(8) Uani 1 1 d . . .
H56A H 0.4950 0.8769 0.2350 0.054 Uiso 1 1 calc R . .
H56B H 0.4144 0.9224 0.2609 0.054 Uiso 1 1 calc R . .
H56C H 0.3865 0.8212 0.2364 0.054 Uiso 1 1 calc R . .
F611 F -0.0858(11) 0.2122(9) 0.4875(3) 0.076(3) Uani 0.305(7) 1 d P . .
F621 F -0.0160(10) 0.0823(9) 0.4803(2) 0.076(3) Uani 0.305(7) 1 d P . .
F631 F -0.1700(11) 0.0675(10) 0.4580(3) 0.076(3) Uani 0.305(7) 1 d P . .
C61 C 0.0678(2) 0.2399(2) 0.38942(8) 0.0172(6) Uani 1 1 d . . .
F61 F -0.0298(3) 0.1598(4) 0.48986(10) 0.0570(9) Uani 0.695(7) 1 d P . .
C62 C 0.0364(2) 0.2063(2) 0.42262(8) 0.0203(6) Uani 1 1 d . . .
H62 H 0.0857 0.1989 0.4427 0.024 Uiso 1 1 calc R . .
F62 F -0.1283(3) 0.0468(4) 0.46197(12) 0.0570(9) Uani 0.695(7) 1 d P . .
C63 C -0.0654(2) 0.1832(3) 0.42707(9) 0.0253(7) Uani 1 1 d . . .
F63 F -0.1809(3) 0.2008(3) 0.47207(9) 0.0570(9) Uani 0.695(7) 1 d P . .
C64 C -0.1401(2) 0.1946(3) 0.39857(9) 0.0256(7) Uani 1 1 d . . .
H64 H -0.2092 0.1788 0.4016 0.031 Uiso 1 1 calc R . .
F64 F -0.27750(18) 0.2811(3) 0.34500(7) 0.0613(8) Uani 1 1 d . . .
C65 C -0.1111(2) 0.2297(2) 0.36567(9) 0.0222(6) Uani 1 1 d . . .
F65 F -0.2134(2) 0.1537(2) 0.31778(8) 0.0650(8) Uani 1 1 d . . .
C66 C -0.0094(2) 0.2516(2) 0.36122(8) 0.0190(6) Uani 1 1 d . . .
H66 H 0.0083 0.2752 0.3383 0.023 Uiso 1 1 calc R . .
F66 F -0.16277(18) 0.3097(2) 0.30970(7) 0.0567(7) Uani 1 1 d . . .
C67 C -0.0969(3) 0.1463(3) 0.46244(9) 0.0362(8) Uani 1 1 d . . .
C68 C -0.1907(3) 0.2429(3) 0.33454(10) 0.0308(7) Uani 1 1 d . . .
C71 C 0.1779(2) 0.4052(2) 0.38444(8) 0.0167(6) Uani 1 1 d . . .
F71 F 0.0521(3) 0.5855(2) 0.29773(7) 0.0759(10) Uani 1 1 d . . .
C72 C 0.1547(2) 0.4678(2) 0.35374(8) 0.0173(6) Uani 1 1 d . . .
H72 H 0.1506 0.4359 0.3305 0.021 Uiso 1 1 calc R . .
F72 F 0.0607(3) 0.7243(2) 0.32814(7) 0.0805(12) Uani 1 1 d . . .
C73 C 0.1374(2) 0.5754(2) 0.35628(8) 0.0182(6) Uani 1 1 d . . .
F73 F 0.18936(19) 0.6641(3) 0.30560(7) 0.0783(11) Uani 1 1 d . . .
C74 C 0.1455(2) 0.6266(2) 0.38945(8) 0.0202(6) Uani 1 1 d . . .
H74 H 0.1354 0.7004 0.3911 0.024 Uiso 1 1 calc R . .
F74 F 0.09431(18) 0.59984(19) 0.47444(6) 0.0457(6) Uani 1 1 d . . .
C75 C 0.1693(2) 0.5657(2) 0.42024(8) 0.0206(6) Uani 1 1 d . . .
F75 F 0.25531(19) 0.57664(18) 0.47838(6) 0.0448(6) Uani 1 1 d . . .
C76 C 0.1835(2) 0.4583(2) 0.41766(8) 0.0195(6) Uani 1 1 d . . .
H76 H 0.1976 0.4189 0.4393 0.023 Uiso 1 1 calc R . .
F76 F 0.1913(2) 0.71926(16) 0.45573(6) 0.0442(6) Uani 1 1 d . . .
C77 C 0.1104(2) 0.6383(2) 0.32256(8) 0.0218(6) Uani 1 1 d . . .
C78 C 0.1777(3) 0.6157(3) 0.45691(9) 0.0280(7) Uani 1 1 d . . .
C81 C 0.2707(2) 0.2287(2) 0.41309(8) 0.0179(6) Uani 1 1 d . . .
F81 F 0.5984(2) 0.3035(3) 0.44070(11) 0.0960(12) Uani 1 1 d . . .
C82 C 0.3564(2) 0.2859(2) 0.42704(8) 0.0222(6) Uani 1 1 d . . .
H82 H 0.3607 0.3585 0.4214 0.027 Uiso 1 1 calc R . .
F82 F 0.5692(3) 0.2706(3) 0.49392(10) 0.0890(13) Uani 1 1 d . . .
C83 C 0.4356(3) 0.2397(3) 0.44897(9) 0.0267(7) Uani 1 1 d . . .
F83 F 0.5050(2) 0.4047(2) 0.46703(11) 0.0864(12) Uani 1 1 d . . .
C84 C 0.4330(2) 0.1340(3) 0.45758(9) 0.0253(7) Uani 1 1 d . . .
H84 H 0.4870 0.1023 0.4723 0.030 Uiso 1 1 calc R . .
F84 F 0.43564(17) -0.08526(17) 0.45441(7) 0.0446(5) Uani 1 1 d . . .
C85 C 0.3491(2) 0.0754(2) 0.44411(8) 0.0218(6) Uani 1 1 d . . .
F85 F 0.3145(3) -0.0527(2) 0.48655(8) 0.0761(10) Uani 1 1 d . . .
C86 C 0.2702(2) 0.1218(2) 0.42240(8) 0.0194(6) Uani 1 1 d . . .
H86 H 0.2140 0.0796 0.4136 0.023 Uiso 1 1 calc R . .
F86 F 0.28394(17) -0.09428(16) 0.43020(7) 0.0480(6) Uani 1 1 d . . .
C87 C 0.5255(3) 0.3046(3) 0.46308(12) 0.0415(10) Uani 1 1 d . . .
C88 C 0.3446(3) -0.0382(3) 0.45395(9) 0.0300(7) Uani 1 1 d . . .
C91 C 0.2214(2) 0.2326(2) 0.34490(8) 0.0170(6) Uani 1 1 d . . .
F91 F 0.52615(17) 0.2104(2) 0.29716(9) 0.0652(9) Uani 1 1 d . . .
C92 C 0.3092(2) 0.2742(2) 0.33145(8) 0.0187(6) Uani 1 1 d . . .
H92 H 0.3410 0.3338 0.3430 0.022 Uiso 1 1 calc R . .
F92 F 0.47323(19) 0.3676(2) 0.30276(7) 0.0550(7) Uani 1 1 d . . .
C93 C 0.3513(2) 0.2306(2) 0.30167(8) 0.0200(6) Uani 1 1 d . . .
F93 F 0.44215(18) 0.2868(2) 0.25328(6) 0.0473(6) Uani 1 1 d . . .
C94 C 0.3063(2) 0.1440(2) 0.28381(8) 0.0209(6) Uani 1 1 d . . .
H94 H 0.3344 0.1145 0.2634 0.025 Uiso 1 1 calc R . .
F94 F 0.1712(2) 0.0121(3) 0.24266(6) 0.0724(10) Uani 1 1 d . . .
C95 C 0.2195(2) 0.1018(2) 0.29659(8) 0.0203(6) Uani 1 1 d . . .
F95 F 0.22314(19) -0.08127(19) 0.28753(9) 0.0692(9) Uani 1 1 d . . .
C96 C 0.1783(2) 0.1450(2) 0.32665(8) 0.0185(6) Uani 1 1 d . . .
H96 H 0.1192 0.1140 0.3350 0.022 Uiso 1 1 calc R . .
F96 F 0.07758(15) -0.00963(17) 0.28567(6) 0.0415(5) Uani 1 1 d . . .
C97 C 0.4481(2) 0.2734(3) 0.28921(9) 0.0247(7) Uani 1 1 d . . .
C98 C 0.1723(2) 0.0062(3) 0.27844(9) 0.0278(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
Pd C 2.109(3) . ?
Pd P2 2.3070(8) . ?
Pd P1 2.3557(8) . ?
Pd P3 2.3648(8) . ?
P1 C12 1.818(3) . ?
P1 C42 1.847(4) . ?
P1 C41 1.847(4) . ?
P2 C22 1.809(3) . ?
P2 C51 1.834(3) . ?
P2 C52 1.850(3) . ?
P3 C32 1.798(5) . ?
P3 C33 1.816(5) . ?
P3 C31 1.820(4) . ?
C C11 1.515(4) . ?
C C21 1.517(4) . ?
C H 1.0000 . ?
C11 C16 1.393(4) . ?
C11 C12 1.407(4) . ?
C12 C13 1.394(4) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
B C71 1.634(4) . ?
B C61 1.639(4) . ?
B C91 1.642(4) . ?
B C81 1.644(4) . ?
C21 C22 1.395(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.400(4) . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C25 C24 1.387(5) . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C43 1.521(7) . ?
C41 C44 1.525(6) . ?
C41 H41 1.0000 . ?
C42 C45 1.516(6) . ?
C42 C46 1.523(7) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C54 1.528(6) . ?
C51 C53 1.534(6) . ?
C51 H51 1.0000 . ?
C52 C55 1.528(5) . ?
C52 C56 1.536(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
F611 F61 0.993(12) . ?
F611 C67 1.250(12) . ?
F611 F63 1.341(14) . ?
F621 F61 1.069(11) . ?
F621 C67 1.455(12) . ?
F621 F62 1.638(13) . ?
F631 F62 0.616(13) . ?
F631 C67 1.390(15) . ?
C61 C62 1.400(4) . ?
C61 C66 1.403(4) . ?
F61 C67 1.301(6) . ?
C62 C63 1.398(4) . ?
C62 H62 0.9500 . ?
F62 C67 1.332(7) . ?
C63 C64 1.389(5) . ?
C63 C67 1.487(4) . ?
F63 C67 1.379(6) . ?
C64 C65 1.385(5) . ?
C64 H64 0.9500 . ?
F64 C68 1.332(4) . ?
C65 C66 1.392(4) . ?
C65 C68 1.502(5) . ?
F65 C68 1.316(4) . ?
C66 H66 0.9500 . ?
F66 C68 1.329(4) . ?
C71 C76 1.402(4) . ?
C71 C72 1.402(4) . ?
F71 C77 1.330(4) . ?
C72 C73 1.392(4) . ?
C72 H72 0.9500 . ?
F72 C77 1.300(4) . ?
C73 C74 1.389(4) . ?
C73 C77 1.502(4) . ?
F73 C77 1.305(4) . ?
C74 C75 1.394(4) . ?
C74 H74 0.9500 . ?
F74 C78 1.341(4) . ?
C75 C76 1.383(4) . ?
C75 C78 1.498(4) . ?
F75 C78 1.337(4) . ?
C76 H76 0.9500 . ?
F76 C78 1.330(4) . ?
C81 C86 1.403(4) . ?
C81 C82 1.404(4) . ?
F81 C87 1.325(6) . ?
C82 C83 1.396(4) . ?
C82 H82 0.9500 . ?
F82 C87 1.310(5) . ?
C83 C84 1.383(5) . ?
C83 C87 1.500(5) . ?
F83 C87 1.312(5) . ?
C84 C85 1.390(5) . ?
C84 H84 0.9500 . ?
F84 C88 1.341(4) . ?
C85 C86 1.391(4) . ?
C85 C88 1.493(4) . ?
F85 C88 1.319(4) . ?
C86 H86 0.9500 . ?
F86 C88 1.343(4) . ?
C91 C96 1.397(4) . ?
C91 C92 1.404(4) . ?
F91 C97 1.317(4) . ?
C92 C93 1.394(4) . ?
C92 H92 0.9500 . ?
F92 C97 1.329(4) . ?
C93 C94 1.392(4) . ?
C93 C97 1.498(4) . ?
F93 C97 1.340(4) . ?
C94 C95 1.384(4) . ?
C94 H94 0.9500 . ?
F94 C98 1.329(4) . ?
C95 C96 1.395(4) . ?
C95 C98 1.499(4) . ?
F95 C98 1.327(4) . ?
C96 H96 0.9500 . ?
F96 C98 1.316(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
C Pd P2 82.42(8) . . ?
C Pd P1 81.17(8) . . ?
P2 Pd P1 155.55(3) . . ?
C Pd P3 166.01(9) . . ?
P2 Pd P3 102.12(3) . . ?
P1 Pd P3 98.13(3) . . ?
C12 P1 C42 106.23(18) . . ?
C12 P1 C41 102.63(16) . . ?
C42 P1 C41 106.3(2) . . ?
C12 P1 Pd 99.56(10) . . ?
C42 P1 Pd 110.36(13) . . ?
C41 P1 Pd 129.16(16) . . ?
C22 P2 C51 105.82(16) . . ?
C22 P2 C52 104.13(15) . . ?
C51 P2 C52 108.08(16) . . ?
C22 P2 Pd 105.08(10) . . ?
C51 P2 Pd 117.12(11) . . ?
C52 P2 Pd 115.31(11) . . ?
C32 P3 C33 101.7(3) . . ?
C32 P3 C31 100.7(3) . . ?
C33 P3 C31 98.5(2) . . ?
C32 P3 Pd 122.90(17) . . ?
C33 P3 Pd 109.06(17) . . ?
C31 P3 Pd 119.99(15) . . ?
C11 C C21 114.5(2) . . ?
C11 C Pd 111.49(19) . . ?
C21 C Pd 117.1(2) . . ?
C11 C H 104.0 . . ?
C21 C H 104.0 . . ?
Pd C H 104.0 . . ?
C16 C11 C12 117.9(3) . . ?
C16 C11 C 124.5(3) . . ?
C12 C11 C 117.4(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 P1 124.2(2) . . ?
C11 C12 P1 114.8(2) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.6 . . ?
C71 B C61 103.6(2) . . ?
C71 B C91 112.8(2) . . ?
C61 B C91 112.3(2) . . ?
C71 B C81 112.6(2) . . ?
C61 B C81 113.6(2) . . ?
C91 B C81 102.3(2) . . ?
C22 C21 C26 118.6(3) . . ?
C22 C21 C 120.1(3) . . ?
C26 C21 C 121.2(3) . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 P2 113.0(2) . . ?
C23 C22 P2 125.8(2) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C43 C41 C44 112.5(5) . . ?
C43 C41 P1 108.5(3) . . ?
C44 C41 P1 116.2(4) . . ?
C43 C41 H41 106.3 . . ?
C44 C41 H41 106.3 . . ?
P1 C41 H41 106.3 . . ?
C45 C42 C46 108.6(5) . . ?
C45 C42 P1 119.1(3) . . ?
C46 C42 P1 108.9(3) . . ?
C45 C42 H42 106.5 . . ?
C46 C42 H42 106.5 . . ?
P1 C42 H42 106.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C54 C51 C53 111.1(3) . . ?
C54 C51 P2 112.2(3) . . ?
C53 C51 P2 109.7(3) . . ?
C54 C51 H51 107.9 . . ?
C53 C51 H51 107.9 . . ?
P2 C51 H51 107.9 . . ?
C55 C52 C56 110.6(3) . . ?
C55 C52 P2 107.8(2) . . ?
C56 C52 P2 116.6(3) . . ?
C55 C52 H52 107.2 . . ?
C56 C52 H52 107.2 . . ?
P2 C52 H52 107.2 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F61 F611 C67 69.8(8) . . ?
F61 F611 F63 128.8(12) . . ?
C67 F611 F63 64.2(7) . . ?
F61 F621 C67 59.7(6) . . ?
F61 F621 F62 102.6(9) . . ?
C67 F621 F62 50.6(5) . . ?
F62 F631 C67 71.7(17) . . ?
C62 C61 C66 116.0(3) . . ?
C62 C61 B 124.3(3) . . ?
C66 C61 B 119.3(3) . . ?
F611 F61 F621 137.4(12) . . ?
F611 F61 C67 64.4(8) . . ?
F621 F61 C67 75.1(7) . . ?
C63 C62 C61 121.8(3) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
F631 F62 C67 82.3(17) . . ?
F631 F62 F621 137.4(19) . . ?
C67 F62 F621 57.6(5) . . ?
C64 C63 C62 120.9(3) . . ?
C64 C63 C67 118.2(3) . . ?
C62 C63 C67 121.0(3) . . ?
F611 F63 C67 54.7(5) . . ?
C65 C64 C63 118.3(3) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
C64 C65 C66 120.7(3) . . ?
C64 C65 C68 119.1(3) . . ?
C66 C65 C68 120.1(3) . . ?
C65 C66 C61 122.2(3) . . ?
C65 C66 H66 118.9 . . ?
C61 C66 H66 118.9 . . ?
F611 C67 F61 45.7(6) . . ?
F611 C67 F62 131.5(5) . . ?
F61 C67 F62 109.0(4) . . ?
F611 C67 F63 61.1(7) . . ?
F61 C67 F63 103.8(4) . . ?
F62 C67 F63 103.0(4) . . ?
F611 C67 F631 127.3(8) . . ?
F61 C67 F631 127.2(6) . . ?
F63 C67 F631 80.1(6) . . ?
F611 C67 F621 90.1(8) . . ?
F61 C67 F621 45.2(5) . . ?
F62 C67 F621 71.8(5) . . ?
F63 C67 F621 137.5(5) . . ?
F631 C67 F621 97.1(7) . . ?
F611 C67 C63 114.9(5) . . ?
F61 C67 C63 115.3(3) . . ?
F62 C67 C63 113.5(3) . . ?
F63 C67 C63 111.2(3) . . ?
F631 C67 C63 111.6(5) . . ?
F621 C67 C63 109.2(4) . . ?
F65 C68 F66 106.8(3) . . ?
F65 C68 F64 106.6(3) . . ?
F66 C68 F64 105.4(3) . . ?
F65 C68 C65 112.5(3) . . ?
F66 C68 C65 112.8(3) . . ?
F64 C68 C65 112.2(3) . . ?
C76 C71 C72 115.7(3) . . ?
C76 C71 B 120.5(3) . . ?
C72 C71 B 123.4(3) . . ?
C73 C72 C71 121.9(3) . . ?
C73 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C74 C73 C72 121.4(3) . . ?
C74 C73 C77 119.0(3) . . ?
C72 C73 C77 119.7(3) . . ?
C73 C74 C75 117.4(3) . . ?
C73 C74 H74 121.3 . . ?
C75 C74 H74 121.3 . . ?
C76 C75 C74 121.0(3) . . ?
C76 C75 C78 118.9(3) . . ?
C74 C75 C78 120.2(3) . . ?
C75 C76 C71 122.6(3) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
F72 C77 F73 107.4(3) . . ?
F72 C77 F71 105.5(3) . . ?
F73 C77 F71 103.3(3) . . ?
F72 C77 C73 113.6(3) . . ?
F73 C77 C73 113.3(3) . . ?
F71 C77 C73 112.9(3) . . ?
F76 C78 F75 106.8(3) . . ?
F76 C78 F74 106.4(3) . . ?
F75 C78 F74 105.8(3) . . ?
F76 C78 C75 113.0(3) . . ?
F75 C78 C75 112.1(3) . . ?
F74 C78 C75 112.2(3) . . ?
C86 C81 C82 115.6(3) . . ?
C86 C81 B 120.7(3) . . ?
C82 C81 B 123.2(3) . . ?
C83 C82 C81 122.3(3) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C84 C83 C82 120.7(3) . . ?
C84 C83 C87 119.2(3) . . ?
C82 C83 C87 120.0(3) . . ?
C83 C84 C85 118.2(3) . . ?
C83 C84 H84 120.9 . . ?
C85 C84 H84 120.9 . . ?
C84 C85 C86 120.9(3) . . ?
C84 C85 C88 118.6(3) . . ?
C86 C85 C88 120.5(3) . . ?
C85 C86 C81 122.3(3) . . ?
C85 C86 H86 118.9 . . ?
C81 C86 H86 118.9 . . ?
F82 C87 F83 107.5(4) . . ?
F82 C87 F81 104.9(4) . . ?
F83 C87 F81 104.4(4) . . ?
F82 C87 C83 113.5(3) . . ?
F83 C87 C83 114.1(3) . . ?
F81 C87 C83 111.7(4) . . ?
F85 C88 F84 105.4(3) . . ?
F85 C88 F86 108.6(3) . . ?
F84 C88 F86 104.7(3) . . ?
F85 C88 C85 112.4(3) . . ?
F84 C88 C85 112.4(3) . . ?
F86 C88 C85 112.8(3) . . ?
C96 C91 C92 116.1(3) . . ?
C96 C91 B 123.6(3) . . ?
C92 C91 B 119.8(3) . . ?
C93 C92 C91 122.0(3) . . ?
C93 C92 H92 119.0 . . ?
C91 C92 H92 119.0 . . ?
C94 C93 C92 120.6(3) . . ?
C94 C93 C97 118.7(3) . . ?
C92 C93 C97 120.6(3) . . ?
C95 C94 C93 118.3(3) . . ?
C95 C94 H94 120.8 . . ?
C93 C94 H94 120.8 . . ?
C94 C95 C96 120.8(3) . . ?
C94 C95 C98 118.9(3) . . ?
C96 C95 C98 120.2(3) . . ?
C95 C96 C91 122.1(3) . . ?
C95 C96 H96 118.9 . . ?
C91 C96 H96 118.9 . . ?
F91 C97 F92 107.4(3) . . ?
F91 C97 F93 106.1(3) . . ?
F92 C97 F93 104.7(3) . . ?
F91 C97 C93 112.3(3) . . ?
F92 C97 C93 113.7(3) . . ?
F93 C97 C93 112.0(3) . . ?
F96 C98 F95 106.7(3) . . ?
F96 C98 F94 106.5(3) . . ?
F95 C98 F94 105.2(3) . . ?
F96 C98 C95 113.4(3) . . ?
F95 C98 C95 112.6(3) . . ?
F94 C98 C95 111.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        68.29
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_pc41
_audit_block_doi                 10.5517/cc148r8f
_database_code_depnum_ccdc_archive 'CCDC 1051094'
_audit_update_record             
;
2015-02-24 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H74 B F24 P3 Pd'
_chemical_formula_weight         1557.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.7002(14)
_cell_length_b                   17.7228(18)
_cell_length_c                   18.5200(19)
_cell_angle_alpha                65.531(3)
_cell_angle_beta                 74.700(3)
_cell_angle_gamma                88.259(3)
_cell_volume                     3931.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71970
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13848
_reflns_number_gt                11804
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0673P)²+6.1030P] 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         13848
_refine_ls_number_parameters     891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.322235(17) 0.734265(14) 0.206357(15) 0.02382(9) Uani 1 1 d . . .
P1 P 0.19690(6) 0.78475(5) 0.28063(5) 0.02430(18) Uani 1 1 d . . .
P2 P 0.48672(6) 0.72477(5) 0.13234(5) 0.02344(18) Uani 1 1 d . . .
P3 P 0.25908(7) 0.59265(5) 0.26444(6) 0.0338(2) Uani 1 1 d . . .
C10 C 0.1232(3) 1.1026(2) 0.2240(2) 0.0375(9) Uani 1 1 d . . .
C11 C 0.3060(2) 0.9231(2) 0.1573(2) 0.0267(7) Uani 1 1 d . . .
C12 C 0.2242(2) 0.89670(19) 0.2281(2) 0.0261(7) Uani 1 1 d . . .
C13 C 0.1658(2) 0.9537(2) 0.2505(2) 0.0273(7) Uani 1 1 d . . .
H13 H 0.1124 0.9340 0.3003 0.033 Uiso 1 1 calc R . .
C14 C 0.1846(3) 1.0383(2) 0.2012(2) 0.0291(7) Uani 1 1 d . . .
C16 C 0.3231(2) 1.0084(2) 0.1061(2) 0.0299(7) Uani 1 1 d . . .
H16 H 0.3758 1.0282 0.0558 0.036 Uiso 1 1 calc R . .
C15 C 0.2639(3) 1.0640(2) 0.1282(2) 0.0306(7) Uani 1 1 d . . .
H15 H 0.2775 1.1217 0.0927 0.037 Uiso 1 1 calc R . .
C17 C 0.1907(4) 1.1515(3) 0.2466(3) 0.0633(14) Uani 1 1 d . . .
H17A H 0.2502 1.1792 0.1996 0.095 Uiso 1 1 calc R . .
H17B H 0.2129 1.1133 0.2941 0.095 Uiso 1 1 calc R . .
H17C H 0.1522 1.1934 0.2607 0.095 Uiso 1 1 calc R . .
C18 C 0.0878(3) 1.1621(3) 0.1505(2) 0.0495(11) Uani 1 1 d . . .
H18A H 0.1470 1.1915 0.1038 0.074 Uiso 1 1 calc R . .
H18B H 0.0472 1.2026 0.1656 0.074 Uiso 1 1 calc R . .
H18C H 0.0463 1.1305 0.1350 0.074 Uiso 1 1 calc R . .
C19 C 0.0291(4) 1.0624(3) 0.2960(3) 0.0600(13) Uani 1 1 d . . .
H19A H -0.0083 1.1057 0.3082 0.090 Uiso 1 1 calc R . .
H19B H 0.0495 1.0245 0.3447 0.090 Uiso 1 1 calc R . .
H19C H -0.0144 1.0312 0.2817 0.090 Uiso 1 1 calc R . .
C C 0.3735(2) 0.86201(19) 0.1368(2) 0.0257(7) Uani 1 1 d . . .
H H 0.3745 0.8736 0.0790 0.031 Uiso 1 1 calc R . .
C20 C 0.8106(2) 0.9245(2) 0.0834(2) 0.0313(8) Uani 1 1 d . . .
C21 C 0.4836(2) 0.87618(19) 0.13309(19) 0.0246(7) Uani 1 1 d . . .
C22 C 0.5499(2) 0.81959(18) 0.11919(18) 0.0217(6) Uani 1 1 d . . .
C23 C 0.6542(2) 0.83606(19) 0.10059(18) 0.0228(6) Uani 1 1 d . . .
H23 H 0.6979 0.7988 0.0862 0.027 Uiso 1 1 calc R . .
C24 C 0.6965(2) 0.90492(19) 0.1023(2) 0.0256(7) Uani 1 1 d . . .
C26 C 0.5249(2) 0.9442(2) 0.1369(2) 0.0288(7) Uani 1 1 d . . .
H26 H 0.4813 0.9825 0.1494 0.035 Uiso 1 1 calc R . .
C25 C 0.6287(3) 0.9577(2) 0.1229(2) 0.0311(7) Uani 1 1 d . . .
H25 H 0.6543 1.0043 0.1274 0.037 Uiso 1 1 calc R . .
C27 C 0.8438(3) 1.0095(2) 0.0101(3) 0.0447(10) Uani 1 1 d . . .
H27A H 0.8325 1.0072 -0.0391 0.067 Uiso 1 1 calc R . .
H27B H 0.9161 1.0239 0.0000 0.067 Uiso 1 1 calc R . .
H27C H 0.8040 1.0517 0.0224 0.067 Uiso 1 1 calc R . .
C28 C 0.8710(3) 0.8592(2) 0.0621(3) 0.0377(9) Uani 1 1 d . . .
H28A H 0.8568 0.8573 0.0137 0.057 Uiso 1 1 calc R . .
H28B H 0.8513 0.8046 0.1090 0.057 Uiso 1 1 calc R . .
H28C H 0.9438 0.8738 0.0499 0.057 Uiso 1 1 calc R . .
B B 0.1409(3) 0.6337(2) 0.7333(2) 0.0231(7) Uani 1 1 d . . .
C29 C 0.8342(3) 0.9267(3) 0.1584(3) 0.0454(10) Uani 1 1 d . . .
H29A H 0.9068 0.9425 0.1452 0.068 Uiso 1 1 calc R . .
H29B H 0.8162 0.8716 0.2047 0.068 Uiso 1 1 calc R . .
H29C H 0.7947 0.9676 0.1736 0.068 Uiso 1 1 calc R . .
C31 C 0.1252(3) 0.5621(3) 0.3107(3) 0.0627(14) Uani 1 1 d . . .
H31A H 0.0875 0.5958 0.2719 0.094 Uiso 1 1 calc R . .
H31B H 0.1033 0.5706 0.3613 0.094 Uiso 1 1 calc R . .
H31C H 0.1118 0.5032 0.3239 0.094 Uiso 1 1 calc R . .
C32 C 0.3075(4) 0.5197(3) 0.3505(3) 0.0605(12) Uani 1 1 d . . .
H32A H 0.2738 0.4638 0.3716 0.091 Uiso 1 1 calc R . .
H32B H 0.2934 0.5384 0.3948 0.091 Uiso 1 1 calc R . .
H32C H 0.3810 0.5185 0.3304 0.091 Uiso 1 1 calc R . .
C33 C 0.2894(4) 0.5429(3) 0.1958(4) 0.0676(14) Uani 1 1 d . . .
H33A H 0.2617 0.5723 0.1487 0.101 Uiso 1 1 calc R . .
H33B H 0.2597 0.4850 0.2250 0.101 Uiso 1 1 calc R . .
H33C H 0.3633 0.5442 0.1760 0.101 Uiso 1 1 calc R . .
C41 C 0.0670(2) 0.7640(2) 0.2790(2) 0.0277(7) Uani 1 1 d . . .
H41 H 0.0500 0.7024 0.3091 0.033 Uiso 1 1 calc R . .
C42 C 0.1934(3) 0.7601(2) 0.3880(2) 0.0343(8) Uani 1 1 d . . .
H42 H 0.1496 0.7994 0.4049 0.041 Uiso 1 1 calc R . .
C43 C 0.0667(3) 0.7877(3) 0.1903(2) 0.0411(9) Uani 1 1 d . . .
H43A H 0.0796 0.8483 0.1591 0.062 Uiso 1 1 calc R . .
H43B H 0.0004 0.7696 0.1893 0.062 Uiso 1 1 calc R . .
H43C H 0.1199 0.7607 0.1653 0.062 Uiso 1 1 calc R . .
C44 C -0.0166(3) 0.8036(3) 0.3206(3) 0.0438(9) Uani 1 1 d . . .
H44A H -0.0082 0.8641 0.2884 0.066 Uiso 1 1 calc R . .
H44B H -0.0122 0.7904 0.3764 0.066 Uiso 1 1 calc R . .
H44C H -0.0831 0.7817 0.3236 0.066 Uiso 1 1 calc R . .
C45 C 0.1477(4) 0.6722(2) 0.4478(2) 0.0490(11) Uani 1 1 d . . .
H45A H 0.0785 0.6646 0.4451 0.074 Uiso 1 1 calc R . .
H45B H 0.1460 0.6633 0.5041 0.074 Uiso 1 1 calc R . .
H45C H 0.1893 0.6321 0.4330 0.074 Uiso 1 1 calc R . .
C46 C 0.3003(3) 0.7769(3) 0.3912(3) 0.0490(10) Uani 1 1 d . . .
H46A H 0.3451 0.7389 0.3754 0.073 Uiso 1 1 calc R . .
H46B H 0.2984 0.7682 0.4474 0.073 Uiso 1 1 calc R . .
H46C H 0.3261 0.8345 0.3530 0.073 Uiso 1 1 calc R . .
C51 C 0.5460(2) 0.6380(2) 0.1976(2) 0.0286(7) Uani 1 1 d . . .
H51 H 0.5037 0.5860 0.2121 0.034 Uiso 1 1 calc R . .
C52 C 0.5289(3) 0.7272(2) 0.0270(2) 0.0376(8) Uani 1 1 d . . .
H52 H 0.6047 0.7379 0.0081 0.045 Uiso 1 1 calc R . .
C53 C 0.5364(3) 0.6449(2) 0.2783(2) 0.0400(9) Uani 1 1 d . . .
H53A H 0.5794 0.6937 0.2676 0.060 Uiso 1 1 calc R . .
H53B H 0.5581 0.5946 0.3167 0.060 Uiso 1 1 calc R . .
H53C H 0.4654 0.6510 0.3025 0.060 Uiso 1 1 calc R . .
C54 C 0.6555(3) 0.6246(2) 0.1613(3) 0.0467(10) Uani 1 1 d . . .
H54A H 0.6623 0.6241 0.1075 0.070 Uiso 1 1 calc R . .
H54B H 0.6729 0.5712 0.1987 0.070 Uiso 1 1 calc R . .
H54C H 0.7015 0.6698 0.1546 0.070 Uiso 1 1 calc R . .
C55 C 0.5033(4) 0.6463(3) 0.0237(3) 0.0535(11) Uani 1 1 d . . .
H55A H 0.5380 0.6489 -0.0309 0.080 Uiso 1 1 calc R . .
H55B H 0.4297 0.6378 0.0338 0.080 Uiso 1 1 calc R . .
H55C H 0.5257 0.6000 0.0660 0.080 Uiso 1 1 calc R . .
C56 C 0.4872(3) 0.8000(3) -0.0325(2) 0.0435(9) Uani 1 1 d . . .
H56A H 0.5154 0.8047 -0.0887 0.065 Uiso 1 1 calc R . .
H56B H 0.5064 0.8515 -0.0300 0.065 Uiso 1 1 calc R . .
H56C H 0.4130 0.7908 -0.0170 0.065 Uiso 1 1 calc R . .
C61 C 0.2163(2) 0.66688(19) 0.77129(18) 0.0241(7) Uani 1 1 d . . .
F61 F 0.1621(3) 0.8666(2) 0.8337(3) 0.1204(17) Uani 1 1 d . . .
C62 C 0.1973(3) 0.7335(2) 0.7928(2) 0.0300(7) Uani 1 1 d . . .
H62 H 0.1387 0.7620 0.7840 0.036 Uiso 1 1 calc R . .
F62 F 0.2164(3) 0.8018(3) 0.9352(2) 0.1091(13) Uani 1 1 d . . .
C63 C 0.2613(3) 0.7597(2) 0.8269(2) 0.0380(9) Uani 1 1 d . . .
F63 F 0.3180(2) 0.88257(19) 0.8271(2) 0.0857(11) Uani 1 1 d . . .
C64 C 0.3481(3) 0.7212(3) 0.8392(2) 0.0424(9) Uani 1 1 d . . .
H64 H 0.3925 0.7401 0.8612 0.051 Uiso 1 1 calc R . .
F64 F 0.4911(3) 0.5697(3) 0.7852(3) 0.1147(16) Uani 1 1 d . . .
C65 C 0.3692(3) 0.6546(2) 0.8188(2) 0.0374(8) Uani 1 1 d . . .
F65 F 0.4541(2) 0.55803(19) 0.9074(2) 0.0888(11) Uani 1 1 d . . .
C66 C 0.3032(3) 0.6277(2) 0.7873(2) 0.0298(7) Uani 1 1 d . . .
H66 H 0.3177 0.5802 0.7761 0.036 Uiso 1 1 calc R . .
F66 F 0.54190(19) 0.66495(17) 0.81275(18) 0.0636(7) Uani 1 1 d . . .
C67 C 0.2389(3) 0.8303(3) 0.8500(3) 0.0603(13) Uani 1 1 d . . .
C68 C 0.4640(4) 0.6124(3) 0.8298(3) 0.0519(11) Uani 1 1 d . . .
C71 C 0.2055(2) 0.58918(18) 0.67571(18) 0.0208(6) Uani 1 1 d . . .
F71 F 0.1055(2) 0.4334(2) 0.5748(2) 0.0809(9) Uani 1 1 d . . .
C72 C 0.1669(2) 0.52097(19) 0.66945(19) 0.0249(7) Uani 1 1 d . . .
H72 H 0.0999 0.4969 0.7015 0.030 Uiso 1 1 calc R . .
F72 F 0.1294(3) 0.35684(17) 0.68936(18) 0.0838(10) Uani 1 1 d . . .
C73 C 0.2233(2) 0.4870(2) 0.6178(2) 0.0274(7) Uani 1 1 d . . .
F73 F 0.2427(2) 0.37655(18) 0.5776(2) 0.0782(10) Uani 1 1 d . . .
C74 C 0.3205(2) 0.5198(2) 0.56993(19) 0.0274(7) Uani 1 1 d . . .
H74 H 0.3594 0.4958 0.5355 0.033 Uiso 1 1 calc R . .
F74 F 0.4958(2) 0.6131(2) 0.45610(18) 0.0781(9) Uani 1 1 d . . .
C75 C 0.3598(2) 0.58872(19) 0.57346(19) 0.0247(7) Uani 1 1 d . . .
F75 F 0.53193(19) 0.5867(2) 0.56473(19) 0.0971(13) Uani 1 1 d . . .
C76 C 0.3033(2) 0.62270(19) 0.62443(18) 0.0232(6) Uani 1 1 d . . .
H76 H 0.3320 0.6707 0.6247 0.028 Uiso 1 1 calc R . .
F76 F 0.4809(2) 0.70366(16) 0.5009(2) 0.0821(10) Uani 1 1 d . . .
C77 C 0.1775(3) 0.4136(3) 0.6151(3) 0.0446(10) Uani 1 1 d . . .
C78 C 0.4661(3) 0.6237(2) 0.5254(2) 0.0331(8) Uani 1 1 d . . .
C81 C 0.0927(2) 0.70870(19) 0.66894(19) 0.0251(7) Uani 1 1 d . . .
F81 F -0.1699(3) 0.7981(2) 0.5336(3) 0.1164(16) Uani 1 1 d . . .
C82 C 0.0019(3) 0.6947(2) 0.6541(2) 0.0294(7) Uani 1 1 d . . .
H82 H -0.0353 0.6417 0.6860 0.035 Uiso 1 1 calc R . .
F82 F -0.2058(2) 0.6982(3) 0.65340(19) 0.0941(12) Uani 1 1 d . . .
C83 C -0.0368(3) 0.7550(2) 0.5946(2) 0.0344(8) Uani 1 1 d . . .
F83 F -0.1267(2) 0.6795(2) 0.5514(2) 0.0876(10) Uani 1 1 d . . .
C84 C 0.0164(3) 0.8322(2) 0.5457(2) 0.0363(8) Uani 1 1 d . . .
H84 H -0.0092 0.8738 0.5047 0.044 Uiso 1 1 calc R . .
F84 F 0.1138(3) 0.99323(15) 0.5027(2) 0.0888(11) Uani 1 1 d . . .
C85 C 0.1076(3) 0.8476(2) 0.5580(2) 0.0326(8) Uani 1 1 d . . .
F85 F 0.1995(3) 0.94222(17) 0.42645(16) 0.0838(10) Uani 1 1 d . . .
C86 C 0.1448(3) 0.7872(2) 0.61815(19) 0.0283(7) Uani 1 1 d . . .
H86 H 0.2078 0.7996 0.6250 0.034 Uiso 1 1 calc R . .
F86 F 0.2470(3) 0.94029(19) 0.5245(2) 0.1177(16) Uani 1 1 d . . .
C87 C -0.1344(3) 0.7346(3) 0.5837(3) 0.0474(10) Uani 1 1 d . . .
C88 C 0.1661(3) 0.9297(2) 0.5047(2) 0.0417(9) Uani 1 1 d . . .
C91 C 0.0531(2) 0.56927(19) 0.81305(18) 0.0230(6) Uani 1 1 d . . .
F91 F -0.2117(2) 0.64889(16) 0.92039(19) 0.0809(10) Uani 1 1 d . . .
C92 C -0.0395(2) 0.59400(19) 0.84575(19) 0.0256(7) Uani 1 1 d . . .
H92 H -0.0536 0.6502 0.8194 0.031 Uiso 1 1 calc R . .
F92 F -0.2844(2) 0.5427(2) 0.9243(2) 0.0863(11) Uani 1 1 d . . .
C93 C -0.1118(3) 0.5397(2) 0.9153(2) 0.0283(7) Uani 1 1 d . . .
F93 F -0.24317(19) 0.53668(16) 1.02806(14) 0.0568(7) Uani 1 1 d . . .
C94 C -0.0943(3) 0.4575(2) 0.9561(2) 0.0281(7) Uani 1 1 d . . .
H94 H -0.1436 0.4199 1.0036 0.034 Uiso 1 1 calc R . .
F94 F -0.02709(18) 0.30677(13) 1.04507(12) 0.0498(6) Uani 1 1 d . . .
C95 C -0.0024(3) 0.4317(2) 0.92510(19) 0.0269(7) Uani 1 1 d . . .
F95 F -0.0209(2) 0.29727(14) 0.93323(16) 0.0631(7) Uani 1 1 d . . .
C96 C 0.0691(2) 0.48643(19) 0.85575(19) 0.0245(7) Uani 1 1 d . . .
H96 H 0.1315 0.4668 0.8365 0.029 Uiso 1 1 calc R . .
F96 F 0.11392(17) 0.32980(13) 0.95314(15) 0.0562(7) Uani 1 1 d . . .
C97 C -0.2120(3) 0.5675(2) 0.9458(2) 0.0372(8) Uani 1 1 d . . .
C98 C 0.0159(3) 0.3421(2) 0.9639(2) 0.0338(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C 2.117(3) . ?
Pd P1 2.3067(8) . ?
Pd P2 2.3501(9) . ?
Pd P3 2.3684(9) . ?
P1 C12 1.810(3) . ?
P1 C42 1.838(3) . ?
P1 C41 1.839(3) . ?
P2 C22 1.808(3) . ?
P2 C51 1.840(3) . ?
P2 C52 1.865(4) . ?
P3 C33 1.787(5) . ?
P3 C31 1.800(4) . ?
P3 C32 1.857(5) . ?
C10 C19 1.520(6) . ?
C10 C18 1.525(5) . ?
C10 C14 1.528(4) . ?
C10 C17 1.528(6) . ?
C11 C12 1.393(5) . ?
C11 C16 1.399(5) . ?
C11 C 1.505(4) . ?
C12 C13 1.398(4) . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(5) . ?
C16 C15 1.381(5) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C C21 1.515(4) . ?
C H 1.0000 . ?
C20 C29 1.522(5) . ?
C20 C28 1.525(5) . ?
C20 C24 1.527(4) . ?
C20 C27 1.530(5) . ?
C21 C26 1.384(5) . ?
C21 C22 1.390(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(4) . ?
C26 C25 1.385(5) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B C61 1.634(5) . ?
B C81 1.635(4) . ?
B C91 1.637(5) . ?
B C71 1.644(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C43 1.518(5) . ?
C41 C44 1.527(5) . ?
C41 H41 1.0000 . ?
C42 C45 1.520(5) . ?
C42 C46 1.525(6) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C53 1.521(5) . ?
C51 C54 1.529(5) . ?
C51 H51 1.0000 . ?
C52 C55 1.515(5) . ?
C52 C56 1.522(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.391(4) . ?
C61 C66 1.397(5) . ?
F61 C67 1.255(6) . ?
C62 C63 1.393(5) . ?
C62 H62 0.9500 . ?
F62 C67 1.390(6) . ?
C63 C64 1.377(6) . ?
C63 C67 1.483(5) . ?
F63 C67 1.306(5) . ?
C64 C65 1.383(5) . ?
C64 H64 0.9500 . ?
F64 C68 1.317(5) . ?
C65 C66 1.386(5) . ?
C65 C68 1.498(6) . ?
F65 C68 1.330(5) . ?
C66 H66 0.9500 . ?
F66 C68 1.321(5) . ?
C71 C72 1.393(4) . ?
C71 C76 1.401(4) . ?
F71 C77 1.342(5) . ?
C72 C73 1.389(4) . ?
C72 H72 0.9500 . ?
F72 C77 1.324(5) . ?
C73 C74 1.377(5) . ?
C73 C77 1.487(5) . ?
F73 C77 1.315(4) . ?
C74 C75 1.382(5) . ?
C74 H74 0.9500 . ?
F74 C78 1.330(4) . ?
C75 C76 1.382(4) . ?
C75 C78 1.486(5) . ?
F75 C78 1.300(4) . ?
C76 H76 0.9500 . ?
F76 C78 1.300(4) . ?
C81 C82 1.393(5) . ?
C81 C86 1.397(5) . ?
F81 C87 1.305(5) . ?
C82 C83 1.392(5) . ?
C82 H82 0.9500 . ?
F82 C87 1.313(5) . ?
C83 C84 1.382(5) . ?
C83 C87 1.480(6) . ?
F83 C87 1.328(5) . ?
C84 C85 1.382(5) . ?
C84 H84 0.9500 . ?
F84 C88 1.309(5) . ?
C85 C86 1.387(5) . ?
C85 C88 1.484(5) . ?
F85 C88 1.322(5) . ?
C86 H86 0.9500 . ?
F86 C88 1.296(5) . ?
C91 C96 1.392(4) . ?
C91 C92 1.397(4) . ?
F91 C97 1.320(4) . ?
C92 C93 1.387(5) . ?
C92 H92 0.9500 . ?
F92 C97 1.308(5) . ?
C93 C94 1.383(5) . ?
C93 C97 1.492(5) . ?
F93 C97 1.336(4) . ?
C94 C95 1.387(5) . ?
C94 H94 0.9500 . ?
F94 C98 1.331(4) . ?
C95 C96 1.382(5) . ?
C95 C98 1.493(4) . ?
F95 C98 1.327(4) . ?
C96 H96 0.9500 . ?
F96 C98 1.329(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
C Pd P1 82.93(9) . . ?
C Pd P2 79.55(9) . . ?
P1 Pd P2 157.28(3) . . ?
C Pd P3 170.68(9) . . ?
P1 Pd P3 100.61(3) . . ?
P2 Pd P3 98.96(3) . . ?
C12 P1 C42 104.04(16) . . ?
C12 P1 C41 105.73(14) . . ?
C42 P1 C41 107.59(16) . . ?
C12 P1 Pd 104.53(11) . . ?
C42 P1 Pd 118.42(12) . . ?
C41 P1 Pd 115.14(11) . . ?
C22 P2 C51 106.69(15) . . ?
C22 P2 C52 103.14(16) . . ?
C51 P2 C52 106.04(16) . . ?
C22 P2 Pd 99.71(10) . . ?
C51 P2 Pd 110.81(11) . . ?
C52 P2 Pd 128.23(13) . . ?
C33 P3 C31 101.6(2) . . ?
C33 P3 C32 100.3(3) . . ?
C31 P3 C32 99.1(2) . . ?
C33 P3 Pd 115.37(17) . . ?
C31 P3 Pd 120.67(15) . . ?
C32 P3 Pd 116.44(16) . . ?
C19 C10 C18 107.4(3) . . ?
C19 C10 C14 112.1(3) . . ?
C18 C10 C14 109.6(3) . . ?
C19 C10 C17 109.2(4) . . ?
C18 C10 C17 109.6(3) . . ?
C14 C10 C17 108.9(3) . . ?
C12 C11 C16 117.6(3) . . ?
C12 C11 C 121.2(3) . . ?
C16 C11 C 121.3(3) . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 P1 113.7(2) . . ?
C13 C12 P1 124.8(3) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 117.1(3) . . ?
C13 C14 C10 122.7(3) . . ?
C15 C14 C10 120.2(3) . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C C21 114.1(3) . . ?
C11 C Pd 116.8(2) . . ?
C21 C Pd 110.1(2) . . ?
C11 C H 104.9 . . ?
C21 C H 104.9 . . ?
Pd C H 104.9 . . ?
C29 C20 C28 108.6(3) . . ?
C29 C20 C24 109.5(3) . . ?
C28 C20 C24 111.6(3) . . ?
C29 C20 C27 109.3(3) . . ?
C28 C20 C27 108.7(3) . . ?
C24 C20 C27 109.2(3) . . ?
C26 C21 C22 117.1(3) . . ?
C26 C21 C 125.0(3) . . ?
C22 C21 C 117.7(3) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 P2 125.3(2) . . ?
C21 C22 P2 113.7(2) . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 116.3(3) . . ?
C23 C24 C20 123.7(3) . . ?
C25 C24 C20 120.0(3) . . ?
C21 C26 C25 121.3(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C61 B C81 113.4(3) . . ?
C61 B C91 105.8(2) . . ?
C81 B C91 112.2(3) . . ?
C61 B C71 110.1(3) . . ?
C81 B C71 102.9(2) . . ?
C91 B C71 112.6(2) . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C43 C41 C44 110.9(3) . . ?
C43 C41 P1 108.7(2) . . ?
C44 C41 P1 116.5(2) . . ?
C43 C41 H41 106.7 . . ?
C44 C41 H41 106.7 . . ?
P1 C41 H41 106.7 . . ?
C45 C42 C46 112.1(3) . . ?
C45 C42 P1 113.2(3) . . ?
C46 C42 P1 108.8(3) . . ?
C45 C42 H42 107.5 . . ?
C46 C42 H42 107.5 . . ?
P1 C42 H42 107.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C53 C51 C54 109.9(3) . . ?
C53 C51 P2 108.9(2) . . ?
C54 C51 P2 118.4(3) . . ?
C53 C51 H51 106.3 . . ?
C54 C51 H51 106.3 . . ?
P2 C51 H51 106.3 . . ?
C55 C52 C56 111.3(3) . . ?
C55 C52 P2 114.2(3) . . ?
C56 C52 P2 109.7(3) . . ?
C55 C52 H52 107.1 . . ?
C56 C52 H52 107.1 . . ?
P2 C52 H52 107.1 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C61 C66 115.2(3) . . ?
C62 C61 B 123.0(3) . . ?
C66 C61 B 121.7(3) . . ?
C61 C62 C63 122.2(3) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C64 C63 C62 120.9(3) . . ?
C64 C63 C67 117.9(4) . . ?
C62 C63 C67 121.2(4) . . ?
C63 C64 C65 118.4(3) . . ?
C63 C64 H64 120.8 . . ?
C65 C64 H64 120.8 . . ?
C64 C65 C66 120.0(3) . . ?
C64 C65 C68 119.9(3) . . ?
C66 C65 C68 120.2(3) . . ?
C65 C66 C61 123.2(3) . . ?
C65 C66 H66 118.4 . . ?
C61 C66 H66 118.4 . . ?
F61 C67 F63 112.3(5) . . ?
F61 C67 F62 103.2(4) . . ?
F63 C67 F62 100.1(4) . . ?
F61 C67 C63 116.0(4) . . ?
F63 C67 C63 113.7(4) . . ?
F62 C67 C63 109.8(4) . . ?
F64 C68 F66 108.2(4) . . ?
F64 C68 F65 105.5(4) . . ?
F66 C68 F65 104.3(3) . . ?
F64 C68 C65 113.0(3) . . ?
F66 C68 C65 112.7(4) . . ?
F65 C68 C65 112.5(4) . . ?
C72 C71 C76 115.4(3) . . ?
C72 C71 B 124.1(3) . . ?
C76 C71 B 120.4(3) . . ?
C73 C72 C71 122.1(3) . . ?
C73 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C74 C73 C72 121.2(3) . . ?
C74 C73 C77 119.8(3) . . ?
C72 C73 C77 119.0(3) . . ?
C73 C74 C75 118.0(3) . . ?
C73 C74 H74 121.0 . . ?
C75 C74 H74 121.0 . . ?
C74 C75 C76 120.7(3) . . ?
C74 C75 C78 119.5(3) . . ?
C76 C75 C78 119.7(3) . . ?
C75 C76 C71 122.6(3) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
F73 C77 F72 108.0(4) . . ?
F73 C77 F71 105.0(3) . . ?
F72 C77 F71 103.8(4) . . ?
F73 C77 C73 114.1(3) . . ?
F72 C77 C73 112.7(3) . . ?
F71 C77 C73 112.5(3) . . ?
F76 C78 F75 109.4(4) . . ?
F76 C78 F74 104.1(3) . . ?
F75 C78 F74 103.1(3) . . ?
F76 C78 C75 113.9(3) . . ?
F75 C78 C75 112.6(3) . . ?
F74 C78 C75 112.9(3) . . ?
C82 C81 C86 115.5(3) . . ?
C82 C81 B 121.4(3) . . ?
C86 C81 B 122.7(3) . . ?
C83 C82 C81 122.9(3) . . ?
C83 C82 H82 118.5 . . ?
C81 C82 H82 118.5 . . ?
C84 C83 C82 120.1(3) . . ?
C84 C83 C87 120.9(3) . . ?
C82 C83 C87 119.0(3) . . ?
C85 C84 C83 118.4(3) . . ?
C85 C84 H84 120.8 . . ?
C83 C84 H84 120.8 . . ?
C84 C85 C86 120.9(3) . . ?
C84 C85 C88 118.7(3) . . ?
C86 C85 C88 120.4(3) . . ?
C85 C86 C81 122.2(3) . . ?
C85 C86 H86 118.9 . . ?
C81 C86 H86 118.9 . . ?
F81 C87 F82 108.6(4) . . ?
F81 C87 F83 104.5(4) . . ?
F82 C87 F83 103.0(4) . . ?
F81 C87 C83 114.0(4) . . ?
F82 C87 C83 113.5(3) . . ?
F83 C87 C83 112.3(3) . . ?
F86 C88 F84 106.3(4) . . ?
F86 C88 F85 104.6(4) . . ?
F84 C88 F85 104.2(3) . . ?
F86 C88 C85 114.1(3) . . ?
F84 C88 C85 114.1(3) . . ?
F85 C88 C85 112.6(3) . . ?
C96 C91 C92 115.5(3) . . ?
C96 C91 B 121.5(3) . . ?
C92 C91 B 122.9(3) . . ?
C93 C92 C91 122.5(3) . . ?
C93 C92 H92 118.7 . . ?
C91 C92 H92 118.7 . . ?
C94 C93 C92 120.7(3) . . ?
C94 C93 C97 118.3(3) . . ?
C92 C93 C97 120.9(3) . . ?
C93 C94 C95 117.7(3) . . ?
C93 C94 H94 121.1 . . ?
C95 C94 H94 121.1 . . ?
C96 C95 C94 121.0(3) . . ?
C96 C95 C98 119.7(3) . . ?
C94 C95 C98 119.1(3) . . ?
C95 C96 C91 122.5(3) . . ?
C95 C96 H96 118.8 . . ?
C91 C96 H96 118.8 . . ?
F92 C97 F91 107.7(4) . . ?
F92 C97 F93 105.3(3) . . ?
F91 C97 F93 104.9(3) . . ?
F92 C97 C93 112.2(3) . . ?
F91 C97 C93 113.7(3) . . ?
F93 C97 C93 112.5(3) . . ?
F95 C98 F96 105.7(3) . . ?
F95 C98 F94 106.2(3) . . ?
F96 C98 F94 106.3(3) . . ?
F95 C98 C95 112.2(3) . . ?
F96 C98 C95 113.2(3) . . ?
F94 C98 C95 112.6(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.142
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.077




# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.000 0.500 584 116 ' '
_platon_squeeze_details          ?

