# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_pc27
_database_code_depnum_ccdc_archive 'CCDC 1404570'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-09-25 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 H52 I P2 Pd'
_chemical_formula_weight         743.99

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   14.978(2)
_cell_length_b                   16.438(3)
_cell_length_c                   29.361(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7228.9(19)
_cell_formula_units_Z            8
_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          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3032
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_T_max  0.8265
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            141424
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6340
_reflns_number_gt                5847
_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)+(0.0193P)²+11.7179P] 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         6340
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
C1 C 0.11287(19) -0.05689(18) 0.19631(11) 0.0306(7) Uani 1 1 d . . .
P1 P 0.13354(4) 0.12092(4) 0.35082(2) 0.01922(15) Uani 1 1 d . . .
C2 C -0.42605(17) 0.24625(17) 0.34417(9) 0.0216(6) Uani 1 1 d . . .
C11 C -0.01718(17) 0.08251(16) 0.30507(9) 0.0185(5) Uani 1 1 d . . .
C12 C 0.07690(17) 0.07758(16) 0.30183(9) 0.0179(5) Uani 1 1 d . A .
C13 C 0.11786(17) 0.03660(16) 0.26608(9) 0.0191(6) Uani 1 1 d . . .
H13 H 0.1810 0.0386 0.2635 0.023 Uiso 1 1 calc R A .
C14 C 0.06934(17) -0.00712(16) 0.23405(9) 0.0205(6) Uani 1 1 d . A .
C15 C -0.02377(17) -0.00616(16) 0.23897(9) 0.0218(6) Uani 1 1 d . . .
H15 H -0.0591 -0.0370 0.2184 0.026 Uiso 1 1 calc R A .
C16 C -0.06564(17) 0.03778(16) 0.27243(9) 0.0205(6) Uani 1 1 d . A .
H16 H -0.1290 0.0381 0.2736 0.025 Uiso 1 1 calc R . .
C17 C 0.0853(4) -0.1431(3) 0.1999(2) 0.0528(11) Uani 0.755(6) 1 d P A 1
H17A H 0.0205 -0.1472 0.1957 0.079 Uiso 0.755(6) 1 calc PR A 1
H17B H 0.1014 -0.1641 0.2300 0.079 Uiso 0.755(6) 1 calc PR A 1
H17C H 0.1157 -0.1751 0.1763 0.079 Uiso 0.755(6) 1 calc PR A 1
C18 C 0.2116(3) -0.0496(3) 0.19480(18) 0.0528(11) Uani 0.755(6) 1 d P A 1
H18A H 0.2350 -0.0826 0.1697 0.079 Uiso 0.755(6) 1 calc PR A 1
H18B H 0.2369 -0.0689 0.2236 0.079 Uiso 0.755(6) 1 calc PR A 1
H18C H 0.2282 0.0075 0.1901 0.079 Uiso 0.755(6) 1 calc PR A 1
C19 C 0.0781(3) -0.0234(3) 0.14889(17) 0.0528(11) Uani 0.755(6) 1 d P A 1
H19A H 0.0932 0.0344 0.1462 0.079 Uiso 0.755(6) 1 calc PR A 1
H19B H 0.0132 -0.0301 0.1471 0.079 Uiso 0.755(6) 1 calc PR A 1
H19C H 0.1065 -0.0538 0.1241 0.079 Uiso 0.755(6) 1 calc PR A 1
C69 C 0.0576(10) -0.1287(8) 0.1797(5) 0.033(2) Uani 0.245(6) 1 d P A 2
H69A H 0.0115 -0.1093 0.1587 0.049 Uiso 0.245(6) 1 calc PR A 2
H69B H 0.0292 -0.1553 0.2058 0.049 Uiso 0.245(6) 1 calc PR A 2
H69C H 0.0964 -0.1676 0.1641 0.049 Uiso 0.245(6) 1 calc PR A 2
C68 C 0.1572(9) -0.0105(8) 0.1623(4) 0.033(2) Uani 0.245(6) 1 d P A 2
H68A H 0.1976 0.0285 0.1768 0.039 Uiso 0.245(6) 1 calc PR A 2
H68B H 0.1129 0.0189 0.1440 0.039 Uiso 0.245(6) 1 calc PR A 2
H68C H 0.1916 -0.0469 0.1425 0.039 Uiso 0.245(6) 1 calc PR A 2
C67 C 0.1978(9) -0.1081(8) 0.2238(4) 0.033(2) Uani 0.245(6) 1 d P A 2
H67A H 0.2291 -0.1431 0.2020 0.049 Uiso 0.245(6) 1 calc PR A 2
H67B H 0.1726 -0.1416 0.2483 0.049 Uiso 0.245(6) 1 calc PR A 2
H67C H 0.2398 -0.0688 0.2368 0.049 Uiso 0.245(6) 1 calc PR A 2
C21 C -0.15060(17) 0.15460(17) 0.34044(9) 0.0198(6) Uani 1 1 d . . .
C22 C -0.19448(17) 0.16857(16) 0.38192(9) 0.0190(6) Uani 1 1 d . . .
C23 C -0.28267(17) 0.19512(16) 0.38337(9) 0.0200(6) Uani 1 1 d . . .
H23 H -0.3108 0.2022 0.4121 0.024 Uiso 1 1 calc R . .
C24 C -0.33077(17) 0.21149(16) 0.34389(9) 0.0189(6) Uani 1 1 d . . .
C25 C -0.28633(17) 0.19924(16) 0.30290(9) 0.0203(6) Uani 1 1 d . . .
H25 H -0.3168 0.2106 0.2752 0.024 Uiso 1 1 calc R . .
C26 C -0.19960(17) 0.17122(16) 0.30086(9) 0.0206(6) Uani 1 1 d . . .
H26 H -0.1725 0.1630 0.2720 0.025 Uiso 1 1 calc R . .
C27 C -0.48712(19) 0.1942(2) 0.31416(11) 0.0315(7) Uani 1 1 d . . .
H27A H -0.4618 0.1903 0.2835 0.047 Uiso 1 1 calc R . .
H27B H -0.5464 0.2193 0.3125 0.047 Uiso 1 1 calc R . .
H27C H -0.4923 0.1396 0.3273 0.047 Uiso 1 1 calc R . .
I1 I 0.1193(2) 0.1891(7) 0.46881(15) 0.0487(8) Uani 0.62(2) 1 d P . .
C28 C -0.46523(19) 0.2508(2) 0.39153(10) 0.0366(8) Uani 1 1 d . . .
H28A H -0.5253 0.2743 0.3900 0.055 Uiso 1 1 calc R . .
H28B H -0.4272 0.2851 0.4108 0.055 Uiso 1 1 calc R . .
H28C H -0.4686 0.1960 0.4046 0.055 Uiso 1 1 calc R . .
C29 C -0.4241(2) 0.33273(19) 0.32400(12) 0.0371(8) Uani 1 1 d . . .
H29A H -0.4002 0.3307 0.2930 0.056 Uiso 1 1 calc R . .
H29B H -0.3860 0.3676 0.3429 0.056 Uiso 1 1 calc R . .
H29C H -0.4848 0.3549 0.3234 0.056 Uiso 1 1 calc R . .
C31 C 0.20662(18) 0.20190(17) 0.32910(9) 0.0236(6) Uani 1 1 d . . .
H31 H 0.2400 0.1804 0.3022 0.028 Uiso 1 1 calc R . .
C32 C 0.20704(19) 0.04128(18) 0.37421(10) 0.0276(7) Uani 1 1 d . . .
H32 H 0.2351 0.0647 0.4022 0.033 Uiso 1 1 calc R . .
C33 C 0.1493(2) 0.27262(18) 0.31354(11) 0.0324(7) Uani 1 1 d . . .
H33A H 0.1869 0.3132 0.2984 0.049 Uiso 1 1 calc R . .
H33B H 0.1200 0.2974 0.3400 0.049 Uiso 1 1 calc R . .
H33C H 0.1039 0.2530 0.2922 0.049 Uiso 1 1 calc R . .
C34 C 0.2744(2) 0.2305(2) 0.36467(11) 0.0343(7) Uani 1 1 d . . .
H34A H 0.3154 0.1859 0.3719 0.051 Uiso 1 1 calc R . .
H34B H 0.2428 0.2474 0.3923 0.051 Uiso 1 1 calc R . .
H34C H 0.3083 0.2767 0.3525 0.051 Uiso 1 1 calc R . .
C35 C 0.1512(2) -0.0309(2) 0.38978(12) 0.0421(8) Uani 1 1 d . . .
H35A H 0.1210 -0.0550 0.3635 0.063 Uiso 1 1 calc R . .
H35B H 0.1066 -0.0125 0.4119 0.063 Uiso 1 1 calc R . .
H35C H 0.1901 -0.0716 0.4040 0.063 Uiso 1 1 calc R . .
C36 C 0.2841(2) 0.0139(2) 0.34324(11) 0.0387(8) Uani 1 1 d . . .
H36A H 0.2603 -0.0186 0.3180 0.058 Uiso 1 1 calc R . .
H36B H 0.3263 -0.0190 0.3609 0.058 Uiso 1 1 calc R . .
H36C H 0.3148 0.0618 0.3310 0.058 Uiso 1 1 calc R . .
C41 C -0.15972(19) 0.23486(18) 0.47083(9) 0.0254(6) Uani 1 1 d . . .
H41 H -0.2258 0.2291 0.4742 0.030 Uiso 1 1 calc R . .
C42 C -0.1499(2) 0.05715(19) 0.45769(11) 0.0324(7) Uani 1 1 d . . .
H42 H -0.1087 0.0489 0.4841 0.039 Uiso 1 1 calc R . .
C43 C -0.1418(2) 0.31815(19) 0.45010(12) 0.0394(8) Uani 1 1 d . . .
H43A H -0.0774 0.3251 0.4455 0.059 Uiso 1 1 calc R . .
H43B H -0.1639 0.3605 0.4707 0.059 Uiso 1 1 calc R . .
H43C H -0.1725 0.3224 0.4207 0.059 Uiso 1 1 calc R . .
C44 C -0.1186(2) 0.2265(2) 0.51805(10) 0.0345(8) Uani 1 1 d . . .
H44A H -0.1336 0.1730 0.5307 0.052 Uiso 1 1 calc R . .
H44B H -0.1422 0.2692 0.5380 0.052 Uiso 1 1 calc R . .
H44C H -0.0536 0.2318 0.5158 0.052 Uiso 1 1 calc R . .
C45 C -0.2437(3) 0.0512(3) 0.47499(15) 0.0625(11) Uani 1 1 d . . .
H45A H -0.2855 0.0564 0.4495 0.094 Uiso 1 1 calc R . .
H45B H -0.2547 0.0949 0.4970 0.094 Uiso 1 1 calc R . .
H45C H -0.2524 -0.0016 0.4899 0.094 Uiso 1 1 calc R . .
C46 C -0.1331(3) -0.0119(2) 0.42341(14) 0.0639(12) Uani 1 1 d . . .
H46A H -0.1757 -0.0075 0.3982 0.096 Uiso 1 1 calc R . .
H46B H -0.1407 -0.0645 0.4386 0.096 Uiso 1 1 calc R . .
H46C H -0.0721 -0.0077 0.4115 0.096 Uiso 1 1 calc R . .
C C -0.05707(19) 0.1291(2) 0.34130(10) 0.0317(7) Uani 1 1 d . . .
Pd Pd 0.016294(13) 0.151786(13) 0.397691(7) 0.01954(6) Uani 1 1 d . . .
I I 0.1176(3) 0.1694(3) 0.47206(16) 0.0305(6) Uani 0.38(2) 1 d P . .
P2 P -0.12201(4) 0.15570(4) 0.43112(2) 0.01935(15) 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
C1 C68 1.421(14) . ?
C1 C17 1.480(6) . ?
C1 C18 1.485(6) . ?
C1 C69 1.522(14) . ?
C1 C14 1.524(4) . ?
C1 C19 1.585(6) . ?
C1 C67 1.726(14) . ?
P1 C12 1.816(3) . ?
P1 C31 1.838(3) . ?
P1 C32 1.843(3) . ?
P1 Pd 2.2880(7) . ?
C2 C28 1.511(4) . ?
C2 C27 1.532(4) . ?
C2 C24 1.537(4) . ?
C2 C29 1.540(4) . ?
C11 C16 1.409(4) . ?
C11 C12 1.415(4) . ?
C11 C 1.441(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(4) . ?
C15 C16 1.371(4) . ?
C15 H15 0.9500 . ?
C16 H16 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 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C21 C26 1.401(4) . ?
C21 C22 1.403(4) . ?
C21 C 1.462(4) . ?
C22 C23 1.392(4) . ?
C22 P2 1.819(3) . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
I1 Pd 2.668(3) . ?
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 C33 1.516(4) . ?
C31 C34 1.530(4) . ?
C31 H31 1.0000 . ?
C32 C35 1.521(4) . ?
C32 C36 1.537(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 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C43 1.522(4) . ?
C41 C44 1.523(4) . ?
C41 P2 1.836(3) . ?
C41 H41 1.0000 . ?
C42 C45 1.497(5) . ?
C42 C46 1.538(5) . ?
C42 P2 1.846(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 . ?
C Pd 2.022(3) . ?
Pd P2 2.2931(8) . ?
Pd I 2.675(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C68 C1 C17 134.0(5) . . ?
C68 C1 C18 58.0(6) . . ?
C17 C1 C18 110.9(4) . . ?
C68 C1 C69 116.5(8) . . ?
C18 C1 C69 126.5(6) . . ?
C68 C1 C14 115.0(5) . . ?
C17 C1 C14 110.1(3) . . ?
C18 C1 C14 113.9(3) . . ?
C69 C1 C14 114.6(6) . . ?
C68 C1 C19 49.4(6) . . ?
C17 C1 C19 107.7(4) . . ?
C18 C1 C19 105.8(4) . . ?
C69 C1 C19 79.0(7) . . ?
C14 C1 C19 108.2(3) . . ?
C68 C1 C67 104.3(7) . . ?
C17 C1 C67 72.8(5) . . ?
C18 C1 C67 47.1(5) . . ?
C69 C1 C67 99.9(7) . . ?
C14 C1 C67 103.7(4) . . ?
C19 C1 C67 145.3(5) . . ?
C12 P1 C31 106.72(12) . . ?
C12 P1 C32 107.19(13) . . ?
C31 P1 C32 106.73(13) . . ?
C12 P1 Pd 101.83(9) . . ?
C31 P1 Pd 120.35(9) . . ?
C32 P1 Pd 113.07(10) . . ?
C28 C2 C27 109.0(2) . . ?
C28 C2 C24 112.6(2) . . ?
C27 C2 C24 110.1(2) . . ?
C28 C2 C29 108.4(3) . . ?
C27 C2 C29 107.8(2) . . ?
C24 C2 C29 108.8(2) . . ?
C16 C11 C12 115.9(2) . . ?
C16 C11 C 124.5(2) . . ?
C12 C11 C 119.6(2) . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 P1 125.6(2) . . ?
C11 C12 P1 112.93(19) . . ?
C14 C13 C12 122.1(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 116.4(2) . . ?
C13 C14 C1 123.1(2) . . ?
C15 C14 C1 120.4(2) . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C11 121.8(2) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
C1 C19 H19A 109.5 . . ?
C1 C19 H19B 109.5 . . ?
C1 C19 H19C 109.5 . . ?
C1 C69 H69A 109.5 . . ?
C1 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C1 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C1 C68 H68A 109.5 . . ?
C1 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C1 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C1 C67 H67A 109.5 . . ?
C1 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C1 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C26 C21 C22 116.3(2) . . ?
C26 C21 C 124.9(2) . . ?
C22 C21 C 118.7(2) . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 P2 125.3(2) . . ?
C21 C22 P2 113.01(19) . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 116.5(2) . . ?
C25 C24 C2 120.2(2) . . ?
C23 C24 C2 123.3(2) . . ?
C26 C25 C24 122.5(3) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C21 121.5(2) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
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 . . ?
C33 C31 C34 110.2(2) . . ?
C33 C31 P1 108.8(2) . . ?
C34 C31 P1 112.4(2) . . ?
C33 C31 H31 108.4 . . ?
C34 C31 H31 108.4 . . ?
P1 C31 H31 108.4 . . ?
C35 C32 C36 111.2(3) . . ?
C35 C32 P1 109.7(2) . . ?
C36 C32 P1 115.9(2) . . ?
C35 C32 H32 106.5 . . ?
C36 C32 H32 106.5 . . ?
P1 C32 H32 106.5 . . ?
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 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 . . ?
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 112.0(3) . . ?
C43 C41 P2 109.2(2) . . ?
C44 C41 P2 112.9(2) . . ?
C43 C41 H41 107.5 . . ?
C44 C41 H41 107.5 . . ?
P2 C41 H41 107.5 . . ?
C45 C42 C46 109.1(3) . . ?
C45 C42 P2 114.4(3) . . ?
C46 C42 P2 109.5(2) . . ?
C45 C42 H42 107.9 . . ?
C46 C42 H42 107.9 . . ?
P2 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 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 . . ?
C11 C C21 122.5(2) . . ?
C11 C Pd 118.5(2) . . ?
C21 C Pd 118.8(2) . . ?
C Pd P1 83.32(8) . . ?
C Pd P2 82.22(9) . . ?
P1 Pd P2 163.13(3) . . ?
C Pd I1 176.1(2) . . ?
P1 Pd I1 94.47(7) . . ?
P2 Pd I1 100.43(8) . . ?
C Pd I 175.42(13) . . ?
P1 Pd I 94.58(11) . . ?
P2 Pd I 99.20(11) . . ?
I1 Pd I 7.3(2) . . ?
C22 P2 C41 103.78(13) . . ?
C22 P2 C42 107.62(13) . . ?
C41 P2 C42 106.49(14) . . ?
C22 P2 Pd 101.68(9) . . ?
C41 P2 Pd 124.71(10) . . ?
C42 P2 Pd 111.14(11) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.569
_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 -0.000 -0.000 -0.000 177 41 ' '
2 -0.000 0.500 0.500 177 41 ' '
3 0.500 1.000 0.500 177 41 ' '
4 0.500 0.500 1.000 177 41 ' '
_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_pc28c
_database_code_depnum_ccdc_archive 'CCDC 1404571'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H64 B F24 I P2 Pd'
_chemical_formula_weight         1607.21

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'
I I -0.4742 1.8119 '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                   14.0602(6)
_cell_length_b                   28.6171(12)
_cell_length_c                   16.9031(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0331(16)
_cell_angle_gamma                90.00
_cell_volume                     6796.9(5)
_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          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8133
_exptl_absorpt_correction_T_max  0.8657
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            119559
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11970
_reflns_number_gt                10118
_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)+(0.0291P)²+11.5962P] 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         11970
_refine_ls_number_parameters     863
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.017
_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
F86 F -0.1048(4) 0.75394(17) -0.0477(3) 0.0363(4) Uani 0.427(2) 1 d P A 1
F84 F -0.2358(3) 0.7229(2) -0.0143(3) 0.0363(4) Uani 0.427(2) 1 d P A 1
F85 F -0.1295(4) 0.68176(19) -0.0689(3) 0.0363(4) Uani 0.427(2) 1 d P A 1
F89 F -0.1743(6) 0.6766(2) -0.0497(4) 0.0363(4) Uani 0.322(3) 1 d P A 2
F88 F -0.2045(6) 0.7481(3) -0.0172(4) 0.0363(4) Uani 0.322(3) 1 d P A 2
F87 F -0.0687(5) 0.7294(3) -0.0644(3) 0.0363(4) Uani 0.322(3) 1 d P A 2
F93 F -0.0849(7) 0.7019(4) -0.0704(4) 0.0363(4) Uani 0.252(3) 1 d P A 5
F92 F -0.1598(8) 0.7610(3) -0.0246(5) 0.0363(4) Uani 0.252(3) 1 d P A 5
F91 F -0.2208(6) 0.6905(3) -0.0225(4) 0.0363(4) Uani 0.252(3) 1 d P A 5
F72 F -0.1004(3) 0.42844(15) 0.3578(3) 0.0389(4) Uani 0.544(5) 1 d P B 8
F71 F -0.0194(4) 0.47866(13) 0.4270(2) 0.0389(4) Uani 0.544(5) 1 d P B 8
F73 F 0.0446(4) 0.44413(16) 0.3310(3) 0.0389(4) Uani 0.544(5) 1 d P B 8
F78 F 0.0246(4) 0.4345(2) 0.3190(3) 0.0389(4) Uani 0.456(5) 1 d P B 7
F77 F -0.0980(4) 0.44032(17) 0.3894(3) 0.0389(4) Uani 0.456(5) 1 d P B 7
F79 F 0.0272(4) 0.48333(16) 0.4161(3) 0.0389(4) Uani 0.456(5) 1 d P B 7
P1 P 0.43254(5) 0.43582(2) 0.34704(4) 0.01537(15) Uani 1 1 d . . .
I I 0.459344(13) 0.381812(7) 0.552667(11) 0.02563(6) Uani 1 1 d . . .
P2 P 0.24496(5) 0.33009(2) 0.47026(4) 0.01607(15) Uani 1 1 d . . .
C11 C 0.33757(19) 0.37541(9) 0.24844(16) 0.0160(6) Uani 1 1 d . . .
C10 C 0.5072(2) 0.40040(11) 0.04230(17) 0.0254(7) Uani 1 1 d . . .
C12 C 0.41046(19) 0.40948(9) 0.25057(16) 0.0162(6) Uani 1 1 d . . .
C14 C 0.4471(2) 0.39268(10) 0.11472(16) 0.0204(6) Uani 1 1 d . . .
C13 C 0.46169(19) 0.41830(10) 0.18383(16) 0.0198(6) Uani 1 1 d . . .
H13 H 0.5080 0.4425 0.1853 0.024 Uiso 1 1 calc R . .
C15 C 0.3787(2) 0.35739(10) 0.11456(16) 0.0222(6) Uani 1 1 d . . .
H15 H 0.3695 0.3386 0.0686 0.027 Uiso 1 1 calc R . .
C16 C 0.32412(19) 0.34902(10) 0.17886(16) 0.0199(6) Uani 1 1 d . . .
H16 H 0.2770 0.3252 0.1763 0.024 Uiso 1 1 calc R . .
C21 C 0.19279(19) 0.34753(9) 0.31685(16) 0.0178(6) Uani 1 1 d . . .
C20 C -0.0881(2) 0.28365(11) 0.31899(19) 0.0263(7) Uani 1 1 d . . .
C19 C 0.5756(3) 0.35883(13) 0.0377(2) 0.0414(9) Uani 1 1 d . . .
H19A H 0.6185 0.3636 -0.0060 0.062 Uiso 1 1 calc R . .
H19B H 0.5391 0.3300 0.0288 0.062 Uiso 1 1 calc R . .
H19C H 0.6131 0.3563 0.0875 0.062 Uiso 1 1 calc R . .
C18 C 0.4434(3) 0.40311(15) -0.03279(19) 0.0438(9) Uani 1 1 d . . .
H18A H 0.4827 0.4084 -0.0786 0.066 Uiso 1 1 calc R . .
H18B H 0.3982 0.4289 -0.0281 0.066 Uiso 1 1 calc R . .
H18C H 0.4084 0.3737 -0.0398 0.066 Uiso 1 1 calc R . .
C17 C 0.5663(2) 0.44526(12) 0.0482(2) 0.0360(8) Uani 1 1 d . . .
H17A H 0.5242 0.4720 0.0566 0.054 Uiso 1 1 calc R . .
H17B H 0.6001 0.4498 -0.0009 0.054 Uiso 1 1 calc R . .
H17C H 0.6126 0.4428 0.0928 0.054 Uiso 1 1 calc R . .
C22 C 0.16059(19) 0.32597(9) 0.38607(16) 0.0169(6) Uani 1 1 d . . .
C26 C 0.12975(19) 0.34916(10) 0.25022(16) 0.0199(6) Uani 1 1 d . . .
H26 H 0.1481 0.3648 0.2036 0.024 Uiso 1 1 calc R . .
C25 C 0.0422(2) 0.32839(10) 0.25225(17) 0.0228(6) Uani 1 1 d . . .
H25 H 0.0010 0.3299 0.2065 0.027 Uiso 1 1 calc R . .
C24 C 0.01145(19) 0.30509(10) 0.31908(17) 0.0211(6) Uani 1 1 d . . .
C23 C 0.07221(19) 0.30471(10) 0.38631(17) 0.0208(6) Uani 1 1 d . . .
H23 H 0.0525 0.2896 0.4330 0.025 Uiso 1 1 calc R . .
C66 C 0.22058(19) 0.63185(9) 0.20521(16) 0.0183(6) Uani 1 1 d . . .
H66 H 0.2284 0.6324 0.1496 0.022 Uiso 1 1 calc R . .
C65 C 0.2936(2) 0.64826(10) 0.25474(17) 0.0210(6) Uani 1 1 d . C .
C31 C 0.3746(2) 0.49363(10) 0.34450(17) 0.0219(6) Uani 1 1 d . . .
H31 H 0.3932 0.5099 0.3950 0.026 Uiso 1 1 calc R . .
C29 C -0.1116(2) 0.25768(12) 0.2414(2) 0.0376(8) Uani 1 1 d . . .
H29A H -0.0655 0.2324 0.2347 0.056 Uiso 1 1 calc R . .
H29B H -0.1083 0.2795 0.1969 0.056 Uiso 1 1 calc R . .
H29C H -0.1758 0.2445 0.2430 0.056 Uiso 1 1 calc R . .
C28 C -0.1000(2) 0.25007(13) 0.3878(2) 0.0427(9) Uani 1 1 d . . .
H28A H -0.0508 0.2258 0.3865 0.064 Uiso 1 1 calc R . .
H28B H -0.1630 0.2355 0.3834 0.064 Uiso 1 1 calc R . .
H28C H -0.0938 0.2673 0.4378 0.064 Uiso 1 1 calc R . .
C27 C -0.1589(2) 0.32423(11) 0.32646(19) 0.0292(7) Uani 1 1 d . . .
H27A H -0.2235 0.3117 0.3302 0.044 Uiso 1 1 calc R . .
H27B H -0.1559 0.3444 0.2798 0.044 Uiso 1 1 calc R . .
H27C H -0.1424 0.3424 0.3741 0.044 Uiso 1 1 calc R . .
C67 C 0.1925(2) 0.62772(13) 0.45347(19) 0.0355(8) Uani 1 1 d . . .
F67 F 0.3690(4) 0.6842(3) 0.1474(4) 0.0373(5) Uani 0.349(3) 1 d P C 1
F69 F 0.4540(4) 0.6424(2) 0.2272(4) 0.0373(5) Uani 0.349(3) 1 d P C 1
F68 F 0.4058(4) 0.7100(2) 0.2634(4) 0.0373(5) Uani 0.349(3) 1 d P C 1
F65 F 0.3808(3) 0.71636(17) 0.2286(4) 0.0373(5) Uani 0.443(3) 1 d P C 2
F66 F 0.3871(3) 0.6620(2) 0.1424(3) 0.0373(5) Uani 0.443(3) 1 d P C 2
F64 F 0.4621(4) 0.6533(2) 0.2560(3) 0.0373(5) Uani 0.443(3) 1 d P C 2
F2 F 0.4187(6) 0.6324(4) 0.1679(5) 0.0373(5) Uani 0.209(3) 1 d P C 3
F3 F 0.4548(7) 0.6718(4) 0.2728(6) 0.0373(5) Uani 0.209(3) 1 d P C 3
F1 F 0.3724(6) 0.7037(4) 0.1824(7) 0.0373(5) Uani 0.209(3) 1 d P C 3
C32 C 0.56173(19) 0.44602(10) 0.35246(16) 0.0193(6) Uani 1 1 d . . .
H32 H 0.5786 0.4643 0.3046 0.023 Uiso 1 1 calc R . .
C33 C 0.2667(2) 0.48824(11) 0.3424(2) 0.0364(8) Uani 1 1 d . . .
H33A H 0.2458 0.4726 0.2932 0.055 Uiso 1 1 calc R . .
H33B H 0.2369 0.5192 0.3450 0.055 Uiso 1 1 calc R . .
H33C H 0.2479 0.4695 0.3878 0.055 Uiso 1 1 calc R . .
C34 C 0.4062(2) 0.52450(11) 0.2767(2) 0.0330(8) Uani 1 1 d . . .
H34A H 0.3893 0.5094 0.2260 0.049 Uiso 1 1 calc R . .
H34B H 0.4753 0.5290 0.2811 0.049 Uiso 1 1 calc R . .
H34C H 0.3743 0.5549 0.2794 0.049 Uiso 1 1 calc R . .
C35 C 0.6152(2) 0.39965(11) 0.35036(19) 0.0267(7) Uani 1 1 d . . .
H35A H 0.6838 0.4056 0.3540 0.040 Uiso 1 1 calc R . .
H35B H 0.5991 0.3834 0.3006 0.040 Uiso 1 1 calc R . .
H35C H 0.5969 0.3802 0.3951 0.040 Uiso 1 1 calc R . .
C36 C 0.5911(2) 0.47483(11) 0.42538(17) 0.0252(7) Uani 1 1 d . . .
H36A H 0.5586 0.5051 0.4231 0.038 Uiso 1 1 calc R . .
H36B H 0.6601 0.4798 0.4266 0.038 Uiso 1 1 calc R . .
H36C H 0.5733 0.4581 0.4732 0.038 Uiso 1 1 calc R . .
B B 0.0454(2) 0.60198(11) 0.17378(18) 0.0159(6) Uani 1 1 d . . .
C41 C 0.2913(2) 0.27148(10) 0.49131(18) 0.0236(6) Uani 1 1 d . . .
H41 H 0.3377 0.2742 0.5373 0.028 Uiso 1 1 calc R . .
C42 C 0.1713(2) 0.34836(11) 0.55244(17) 0.0240(6) Uani 1 1 d . . .
H42 H 0.1122 0.3289 0.5499 0.029 Uiso 1 1 calc R . .
C43 C 0.3465(2) 0.25450(11) 0.4207(2) 0.0376(8) Uani 1 1 d . . .
H43A H 0.3968 0.2770 0.4094 0.056 Uiso 1 1 calc R . .
H43B H 0.3031 0.2516 0.3744 0.056 Uiso 1 1 calc R . .
H43C H 0.3751 0.2240 0.4331 0.056 Uiso 1 1 calc R . .
C44 C 0.2157(2) 0.23622(11) 0.5141(2) 0.0334(8) Uani 1 1 d . . .
H44A H 0.1720 0.2306 0.4686 0.050 Uiso 1 1 calc R . .
H44B H 0.1800 0.2486 0.5583 0.050 Uiso 1 1 calc R . .
H44C H 0.2464 0.2068 0.5301 0.050 Uiso 1 1 calc R . .
C45 C 0.1413(3) 0.39911(12) 0.5404(2) 0.0379(8) Uani 1 1 d . . .
H45A H 0.1101 0.4027 0.4879 0.057 Uiso 1 1 calc R . .
H45B H 0.1976 0.4193 0.5443 0.057 Uiso 1 1 calc R . .
H45C H 0.0968 0.4080 0.5811 0.057 Uiso 1 1 calc R . .
C46 C 0.2189(2) 0.34095(12) 0.63398(18) 0.0341(8) Uani 1 1 d . . .
H46A H 0.2765 0.3602 0.6389 0.051 Uiso 1 1 calc R . .
H46B H 0.2359 0.3079 0.6405 0.051 Uiso 1 1 calc R . .
H46C H 0.1748 0.3500 0.6749 0.051 Uiso 1 1 calc R . .
F51 F 0.24050(17) 0.44774(7) 0.10532(14) 0.0574(7) Uani 1 1 d . . .
C51 C 0.08602(18) 0.57470(9) 0.09620(16) 0.0161(6) Uani 1 1 d . . .
C52 C 0.10607(19) 0.52708(10) 0.10021(16) 0.0186(6) Uani 1 1 d . . .
H52 H 0.0927 0.5107 0.1474 0.022 Uiso 1 1 calc R . .
F52 F 0.09831(15) 0.42709(6) 0.07767(13) 0.0471(5) Uani 1 1 d . . .
F53 F 0.19843(15) 0.43079(6) -0.01352(12) 0.0427(5) Uani 1 1 d . . .
C53 C 0.14469(19) 0.50265(10) 0.03824(16) 0.0190(6) Uani 1 1 d . . .
F54 F 0.16394(17) 0.64114(7) -0.11065(11) 0.0491(6) Uani 1 1 d . . .
C54 C 0.16168(19) 0.52419(10) -0.03266(17) 0.0210(6) Uani 1 1 d . . .
H54 H 0.1857 0.5072 -0.0759 0.025 Uiso 1 1 calc R . .
F55 F 0.07832(14) 0.58839(7) -0.16554(11) 0.0411(5) Uani 1 1 d . . .
C55 C 0.14254(19) 0.57147(10) -0.03870(16) 0.0189(6) Uani 1 1 d . . .
C57 C 0.1703(2) 0.45249(10) 0.05134(18) 0.0258(7) Uani 1 1 d . . .
C56 C 0.10747(18) 0.59624(10) 0.02467(16) 0.0177(6) Uani 1 1 d . . .
H56 H 0.0977 0.6289 0.0192 0.021 Uiso 1 1 calc R . .
F56 F 0.22710(14) 0.57923(8) -0.15645(11) 0.0454(5) Uani 1 1 d . . .
C58 C 0.1536(2) 0.59502(11) -0.11670(17) 0.0248(7) Uani 1 1 d . . .
C61 C 0.13574(18) 0.61449(9) 0.23421(16) 0.0153(5) Uani 1 1 d . D .
C62 C 0.1301(2) 0.61431(9) 0.31637(17) 0.0200(6) Uani 1 1 d . . .
H62 H 0.0738 0.6029 0.3390 0.024 Uiso 1 1 calc R D .
C63 C 0.2036(2) 0.63020(10) 0.36643(17) 0.0215(6) Uani 1 1 d . D .
F62 F 0.2077(2) 0.58477(10) 0.48182(13) 0.0781(8) Uani 1 1 d . D 9
F63 F 0.25338(15) 0.65454(9) 0.49435(11) 0.0572(7) Uani 1 1 d . D 9
F61 F 0.10588(15) 0.63912(11) 0.47494(12) 0.0695(8) Uani 1 1 d . D 9
C64 C 0.2864(2) 0.64751(10) 0.33606(17) 0.0221(6) Uani 1 1 d . . .
H64 H 0.3368 0.6586 0.3700 0.027 Uiso 1 1 calc R D .
C C 0.28632(19) 0.36807(9) 0.31980(16) 0.0166(6) Uani 1 1 d . . .
Pd Pd 0.353730(14) 0.381052(7) 0.421424(12) 0.01484(6) Uani 1 1 d . . .
C73 C -0.0698(2) 0.50235(9) 0.30162(16) 0.0211(6) Uani 1 1 d . B .
C72 C -0.0044(2) 0.53158(9) 0.26666(16) 0.0189(6) Uani 1 1 d . . .
H72 H 0.0616 0.5263 0.2771 0.023 Uiso 1 1 calc R . .
C71 C -0.03182(19) 0.56843(9) 0.21675(15) 0.0157(6) Uani 1 1 d . . .
C68 C 0.3806(2) 0.66843(13) 0.2214(2) 0.0373(5) Uani 1 1 d . . .
C78 C -0.2994(2) 0.55336(11) 0.22561(18) 0.0257(7) Uani 1 1 d . . .
C77 C -0.0341(3) 0.46486(12) 0.3556(2) 0.0389(4) Uani 1 1 d . . .
C76 C -0.12993(19) 0.57447(9) 0.20452(16) 0.0179(6) Uani 1 1 d . . .
H76 H -0.1524 0.5991 0.1712 0.021 Uiso 1 1 calc R . .
F76 F -0.33910(14) 0.52138(8) 0.17673(13) 0.0495(6) Uani 1 1 d . . .
C75 C -0.1954(2) 0.54550(10) 0.23972(16) 0.0198(6) Uani 1 1 d . B .
F75 F -0.34721(13) 0.55060(7) 0.29218(11) 0.0404(5) Uani 1 1 d . . .
C74 C -0.1660(2) 0.50912(10) 0.28824(17) 0.0228(6) Uani 1 1 d . . .
H74 H -0.2111 0.4892 0.3118 0.027 Uiso 1 1 calc R B .
F74 F -0.32043(12) 0.59480(7) 0.19411(12) 0.0402(5) Uani 1 1 d . . .
F81 F -0.0122(8) 0.7534(3) 0.3285(4) 0.0260(4) Uani 0.489(4) 1 d P E 1
F83 F -0.0039(7) 0.8056(3) 0.2308(3) 0.0260(4) Uani 0.489(4) 1 d P E 1
F82 F -0.1422(5) 0.7813(4) 0.2761(5) 0.0260(4) Uani 0.489(4) 1 d P E 1
F6 F -0.0311(10) 0.8093(4) 0.2405(7) 0.0260(4) Uani 0.225(12) 1 d P E 2
F5 F -0.1389(8) 0.7703(4) 0.2908(7) 0.0260(4) Uani 0.225(12) 1 d P E 2
F4 F 0.0136(9) 0.7589(4) 0.3159(7) 0.0260(4) Uani 0.225(12) 1 d P E 2
F9 F -0.0391(7) 0.7469(3) 0.3328(5) 0.0260(4) Uani 0.287(11) 1 d P E 3
F8 F -0.1346(7) 0.7912(3) 0.2604(6) 0.0260(4) Uani 0.287(11) 1 d P E 3
F7 F 0.0094(7) 0.7979(3) 0.2525(7) 0.0260(4) Uani 0.287(11) 1 d P E 3
C81 C -0.00646(18) 0.65221(9) 0.15258(15) 0.0143(5) Uani 1 1 d . . .
C82 C -0.00884(18) 0.68761(9) 0.20958(16) 0.0156(5) Uani 1 1 d . . .
H82 H 0.0218 0.6823 0.2598 0.019 Uiso 1 1 calc R . .
C83 C -0.05384(19) 0.73001(9) 0.19617(16) 0.0177(6) Uani 1 1 d . E .
C87 C -0.0532(2) 0.76645(10) 0.25890(18) 0.0260(4) Uani 1 1 d . . .
C86 C -0.05441(18) 0.66243(10) 0.08085(16) 0.0173(6) Uani 1 1 d . . .
H86 H -0.0581 0.6390 0.0410 0.021 Uiso 1 1 calc R . .
C85 C -0.09696(19) 0.70548(10) 0.06564(17) 0.0191(6) Uani 1 1 d . A .
C84 C -0.09759(19) 0.73977(9) 0.12317(17) 0.0190(6) Uani 1 1 d . . .
H84 H -0.1271 0.7691 0.1131 0.023 Uiso 1 1 calc R E .
C88 C -0.1400(3) 0.71531(12) -0.0142(2) 0.0363(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
F86 C88 1.344(6) . ?
F84 C88 1.364(6) . ?
F85 C88 1.345(6) . ?
F89 C88 1.341(7) . ?
F88 C88 1.305(7) . ?
F87 C88 1.396(7) . ?
F93 C88 1.304(9) . ?
F92 C88 1.347(9) . ?
F91 C88 1.343(9) . ?
F72 C77 1.400(5) . ?
F71 C77 1.281(5) . ?
F73 C77 1.335(6) . ?
F78 C77 1.362(7) . ?
F77 C77 1.290(6) . ?
F79 C77 1.417(6) . ?
P1 C12 1.813(3) . ?
P1 C32 1.839(3) . ?
P1 C31 1.844(3) . ?
P1 Pd 2.3161(7) . ?
I Pd 2.6255(3) . ?
P2 C22 1.824(3) . ?
P2 C41 1.830(3) . ?
P2 C42 1.838(3) . ?
P2 Pd 2.2884(7) . ?
C11 C16 1.405(4) . ?
C11 C12 1.414(4) . ?
C11 C 1.442(4) . ?
C10 C14 1.528(4) . ?
C10 C18 1.530(4) . ?
C10 C17 1.531(5) . ?
C10 C19 1.534(4) . ?
C12 C13 1.383(4) . ?
C14 C13 1.388(4) . ?
C14 C15 1.395(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.409(4) . ?
C21 C22 1.412(4) . ?
C21 C 1.440(4) . ?
C20 C28 1.522(5) . ?
C20 C24 1.529(4) . ?
C20 C29 1.533(4) . ?
C20 C27 1.537(4) . ?
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 . ?
C22 C23 1.384(4) . ?
C26 C25 1.369(4) . ?
C26 H26 0.9500 . ?
C25 C24 1.394(4) . ?
C25 H25 0.9500 . ?
C24 C23 1.397(4) . ?
C23 H23 0.9500 . ?
C66 C65 1.384(4) . ?
C66 C61 1.397(4) . ?
C66 H66 0.9500 . ?
C65 C64 1.382(4) . ?
C65 C68 1.482(4) . ?
C31 C33 1.524(4) . ?
C31 C34 1.526(4) . ?
C31 H31 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C67 F61 1.323(4) . ?
C67 F63 1.326(4) . ?
C67 F62 1.334(4) . ?
C67 C63 1.487(4) . ?
F67 C68 1.334(7) . ?
F69 C68 1.273(8) . ?
F68 C68 1.424(7) . ?
F65 C68 1.377(6) . ?
F66 C68 1.354(6) . ?
F64 C68 1.339(7) . ?
F2 C68 1.484(11) . ?
F3 C68 1.337(11) . ?
F1 C68 1.209(10) . ?
C32 C35 1.526(4) . ?
C32 C36 1.527(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 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B C71 1.639(4) . ?
B C61 1.641(4) . ?
B C51 1.645(4) . ?
B C81 1.646(4) . ?
C41 C43 1.525(4) . ?
C41 C44 1.525(4) . ?
C41 H41 1.0000 . ?
C42 C45 1.524(4) . ?
C42 C46 1.525(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 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
F51 C57 1.327(4) . ?
C51 C52 1.393(4) . ?
C51 C56 1.400(4) . ?
C52 C53 1.386(4) . ?
C52 H52 0.9500 . ?
F52 C57 1.335(4) . ?
F53 C57 1.332(3) . ?
C53 C54 1.376(4) . ?
C53 C57 1.494(4) . ?
F54 C58 1.331(4) . ?
C54 C55 1.382(4) . ?
C54 H54 0.9500 . ?
F55 C58 1.333(3) . ?
C55 C56 1.389(4) . ?
C55 C58 1.494(4) . ?
C56 H56 0.9500 . ?
F56 C58 1.331(3) . ?
C61 C62 1.394(4) . ?
C62 C63 1.389(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(4) . ?
C64 H64 0.9500 . ?
C Pd 1.968(3) . ?
C73 C74 1.378(4) . ?
C73 C72 1.390(4) . ?
C73 C77 1.484(4) . ?
C72 C71 1.396(4) . ?
C72 H72 0.9500 . ?
C71 C76 1.398(4) . ?
C78 F74 1.329(4) . ?
C78 F75 1.333(3) . ?
C78 F76 1.341(3) . ?
C78 C75 1.491(4) . ?
C76 C75 1.388(4) . ?
C76 H76 0.9500 . ?
C75 C74 1.379(4) . ?
C74 H74 0.9500 . ?
F81 C87 1.344(7) . ?
F83 C87 1.409(7) . ?
F82 C87 1.363(7) . ?
F6 C87 1.305(11) . ?
F5 C87 1.342(12) . ?
F4 C87 1.340(11) . ?
F9 C87 1.377(9) . ?
F8 C87 1.348(10) . ?
F7 C87 1.266(9) . ?
C81 C86 1.397(4) . ?
C81 C82 1.399(4) . ?
C82 C83 1.383(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.387(4) . ?
C83 C87 1.487(4) . ?
C86 C85 1.389(4) . ?
C86 H86 0.9500 . ?
C85 C84 1.382(4) . ?
C85 C88 1.486(4) . ?
C84 H84 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 P1 C32 104.36(13) . . ?
C12 P1 C31 106.90(13) . . ?
C32 P1 C31 107.08(13) . . ?
C12 P1 Pd 97.87(9) . . ?
C32 P1 Pd 124.83(9) . . ?
C31 P1 Pd 113.59(10) . . ?
C22 P2 C41 108.05(13) . . ?
C22 P2 C42 103.87(13) . . ?
C41 P2 C42 108.67(14) . . ?
C22 P2 Pd 100.62(9) . . ?
C41 P2 Pd 114.61(10) . . ?
C42 P2 Pd 119.54(10) . . ?
C16 C11 C12 117.9(3) . . ?
C16 C11 C 124.4(2) . . ?
C12 C11 C 117.5(2) . . ?
C14 C10 C18 110.4(3) . . ?
C14 C10 C17 112.5(2) . . ?
C18 C10 C17 108.2(3) . . ?
C14 C10 C19 107.1(2) . . ?
C18 C10 C19 110.4(3) . . ?
C17 C10 C19 108.2(3) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 P1 125.5(2) . . ?
C11 C12 P1 114.2(2) . . ?
C13 C14 C15 117.7(3) . . ?
C13 C14 C10 121.9(3) . . ?
C15 C14 C10 120.3(3) . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C26 C21 C22 117.8(2) . . ?
C26 C21 C 124.2(3) . . ?
C22 C21 C 118.0(2) . . ?
C28 C20 C24 112.2(2) . . ?
C28 C20 C29 108.8(3) . . ?
C24 C20 C29 111.4(3) . . ?
C28 C20 C27 109.0(3) . . ?
C24 C20 C27 107.0(2) . . ?
C29 C20 C27 108.4(2) . . ?
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 . . ?
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 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 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 P2 125.8(2) . . ?
C21 C22 P2 113.6(2) . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C24 C23 117.7(3) . . ?
C25 C24 C20 120.1(3) . . ?
C23 C24 C20 122.1(3) . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C65 C66 C61 122.2(3) . . ?
C65 C66 H66 118.9 . . ?
C61 C66 H66 118.9 . . ?
C64 C65 C66 121.1(3) . . ?
C64 C65 C68 118.4(3) . . ?
C66 C65 C68 120.5(3) . . ?
C33 C31 C34 110.9(3) . . ?
C33 C31 P1 110.4(2) . . ?
C34 C31 P1 113.4(2) . . ?
C33 C31 H31 107.3 . . ?
C34 C31 H31 107.3 . . ?
P1 C31 H31 107.3 . . ?
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 . . ?
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 . . ?
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 . . ?
F61 C67 F63 107.3(3) . . ?
F61 C67 F62 105.4(3) . . ?
F63 C67 F62 104.7(3) . . ?
F61 C67 C63 113.0(3) . . ?
F63 C67 C63 113.5(3) . . ?
F62 C67 C63 112.2(3) . . ?
C35 C32 C36 111.7(2) . . ?
C35 C32 P1 110.31(19) . . ?
C36 C32 P1 111.33(19) . . ?
C35 C32 H32 107.8 . . ?
C36 C32 H32 107.8 . . ?
P1 C32 H32 107.8 . . ?
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 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 . . ?
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 . . ?
C71 B C61 111.2(2) . . ?
C71 B C51 109.2(2) . . ?
C61 B C51 108.5(2) . . ?
C71 B C81 108.2(2) . . ?
C61 B C81 105.8(2) . . ?
C51 B C81 113.9(2) . . ?
C43 C41 C44 111.4(3) . . ?
C43 C41 P2 109.1(2) . . ?
C44 C41 P2 114.1(2) . . ?
C43 C41 H41 107.3 . . ?
C44 C41 H41 107.3 . . ?
P2 C41 H41 107.3 . . ?
C45 C42 C46 111.4(3) . . ?
C45 C42 P2 109.3(2) . . ?
C46 C42 P2 113.7(2) . . ?
C45 C42 H42 107.4 . . ?
C46 C42 H42 107.4 . . ?
P2 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 . . ?
C52 C51 C56 115.1(2) . . ?
C52 C51 B 120.1(2) . . ?
C56 C51 B 124.8(2) . . ?
C53 C52 C51 122.7(3) . . ?
C53 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C54 C53 C52 121.1(3) . . ?
C54 C53 C57 120.7(3) . . ?
C52 C53 C57 118.1(3) . . ?
C53 C54 C55 117.6(3) . . ?
C53 C54 H54 121.2 . . ?
C55 C54 H54 121.2 . . ?
C54 C55 C56 121.0(3) . . ?
C54 C55 C58 118.7(3) . . ?
C56 C55 C58 120.1(3) . . ?
F51 C57 F53 106.4(2) . . ?
F51 C57 F52 105.6(3) . . ?
F53 C57 F52 105.7(2) . . ?
F51 C57 C53 111.7(2) . . ?
F53 C57 C53 113.8(3) . . ?
F52 C57 C53 113.0(2) . . ?
C55 C56 C51 122.3(3) . . ?
C55 C56 H56 118.8 . . ?
C51 C56 H56 118.8 . . ?
F54 C58 F56 106.9(3) . . ?
F54 C58 F55 105.7(2) . . ?
F56 C58 F55 104.6(2) . . ?
F54 C58 C55 113.2(2) . . ?
F56 C58 C55 113.6(2) . . ?
F55 C58 C55 112.2(2) . . ?
C62 C61 C66 115.5(2) . . ?
C62 C61 B 123.3(2) . . ?
C66 C61 B 120.7(2) . . ?
C63 C62 C61 122.6(3) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C64 C63 C62 120.7(3) . . ?
C64 C63 C67 120.3(3) . . ?
C62 C63 C67 119.0(3) . . ?
C63 C64 C65 117.9(3) . . ?
C63 C64 H64 121.0 . . ?
C65 C64 H64 121.0 . . ?
C21 C C11 120.9(2) . . ?
C21 C Pd 121.2(2) . . ?
C11 C Pd 117.59(19) . . ?
C Pd P2 83.52(8) . . ?
C Pd P1 83.03(8) . . ?
P2 Pd P1 164.98(3) . . ?
C Pd I 168.44(7) . . ?
P2 Pd I 93.767(19) . . ?
P1 Pd I 100.717(19) . . ?
C74 C73 C72 120.4(3) . . ?
C74 C73 C77 120.8(3) . . ?
C72 C73 C77 118.8(3) . . ?
C73 C72 C71 122.6(3) . . ?
C73 C72 H72 118.7 . . ?
C71 C72 H72 118.7 . . ?
C72 C71 C76 115.6(2) . . ?
C72 C71 B 122.5(2) . . ?
C76 C71 B 121.9(2) . . ?
F1 C68 F69 126.2(6) . . ?
F69 C68 F67 110.0(5) . . ?
F1 C68 F3 110.6(7) . . ?
F69 C68 F3 51.8(5) . . ?
F67 C68 F3 130.6(6) . . ?
F1 C68 F64 124.9(6) . . ?
F67 C68 F64 126.4(4) . . ?
F1 C68 F66 65.4(6) . . ?
F69 C68 F66 85.0(4) . . ?
F3 C68 F66 124.9(6) . . ?
F64 C68 F66 107.5(4) . . ?
F69 C68 F65 125.2(4) . . ?
F67 C68 F65 75.3(4) . . ?
F3 C68 F65 82.6(6) . . ?
F64 C68 F65 106.5(4) . . ?
F66 C68 F65 102.8(4) . . ?
F1 C68 F68 65.9(7) . . ?
F69 C68 F68 105.3(4) . . ?
F67 C68 F68 101.8(5) . . ?
F3 C68 F68 56.0(6) . . ?
F64 C68 F68 81.8(4) . . ?
F66 C68 F68 125.5(4) . . ?
F1 C68 C65 118.0(5) . . ?
F69 C68 C65 114.9(4) . . ?
F67 C68 C65 114.5(4) . . ?
F3 C68 C65 114.6(5) . . ?
F64 C68 C65 114.3(3) . . ?
F66 C68 C65 114.1(3) . . ?
F65 C68 C65 110.7(3) . . ?
F68 C68 C65 109.2(3) . . ?
F1 C68 F2 106.1(7) . . ?
F69 C68 F2 48.0(5) . . ?
F67 C68 F2 72.5(5) . . ?
F3 C68 F2 99.0(7) . . ?
F64 C68 F2 73.7(5) . . ?
F65 C68 F2 138.3(5) . . ?
F68 C68 F2 142.7(5) . . ?
C65 C68 F2 106.4(4) . . ?
F74 C78 F75 106.2(2) . . ?
F74 C78 F76 106.3(3) . . ?
F75 C78 F76 105.6(2) . . ?
F74 C78 C75 113.7(2) . . ?
F75 C78 C75 112.2(3) . . ?
F76 C78 C75 112.3(2) . . ?
F71 C77 F77 80.9(3) . . ?
F71 C77 F73 108.8(4) . . ?
F77 C77 F73 119.6(4) . . ?
F71 C77 F78 123.0(4) . . ?
F77 C77 F78 107.3(4) . . ?
F71 C77 F72 106.8(3) . . ?
F73 C77 F72 103.8(3) . . ?
F78 C77 F72 87.2(3) . . ?
F77 C77 F79 107.4(4) . . ?
F73 C77 F79 84.3(3) . . ?
F78 C77 F79 101.7(4) . . ?
F72 C77 F79 130.3(4) . . ?
F71 C77 C73 113.4(3) . . ?
F77 C77 C73 116.1(4) . . ?
F73 C77 C73 113.4(3) . . ?
F78 C77 C73 112.3(4) . . ?
F72 C77 C73 110.1(3) . . ?
F79 C77 C73 111.0(3) . . ?
C75 C76 C71 121.9(3) . . ?
C75 C76 H76 119.1 . . ?
C71 C76 H76 119.1 . . ?
C74 C75 C76 121.1(3) . . ?
C74 C75 C78 118.7(3) . . ?
C76 C75 C78 120.2(3) . . ?
C73 C74 C75 118.4(3) . . ?
C73 C74 H74 120.8 . . ?
C75 C74 H74 120.8 . . ?
C86 C81 C82 115.1(2) . . ?
C86 C81 B 124.6(2) . . ?
C82 C81 B 120.2(2) . . ?
C83 C82 C81 123.0(2) . . ?
C83 C82 H82 118.5 . . ?
C81 C82 H82 118.5 . . ?
C82 C83 C84 120.5(3) . . ?
C82 C83 C87 120.5(2) . . ?
C84 C83 C87 119.0(2) . . ?
F7 C87 F4 72.8(6) . . ?
F6 C87 F4 99.0(7) . . ?
F7 C87 F5 127.8(6) . . ?
F6 C87 F5 104.0(6) . . ?
F4 C87 F5 109.9(6) . . ?
F7 C87 F81 89.7(4) . . ?
F6 C87 F81 111.8(7) . . ?
F5 C87 F81 92.0(5) . . ?
F7 C87 F8 102.8(5) . . ?
F6 C87 F8 73.7(6) . . ?
F4 C87 F8 130.3(6) . . ?
F81 C87 F8 117.9(5) . . ?
F7 C87 F82 116.3(5) . . ?
F6 C87 F82 89.2(5) . . ?
F4 C87 F82 121.5(5) . . ?
F81 C87 F82 105.6(4) . . ?
F7 C87 F9 106.7(5) . . ?
F6 C87 F9 124.7(7) . . ?
F5 C87 F9 76.7(6) . . ?
F8 C87 F9 106.9(5) . . ?
F82 C87 F9 92.1(5) . . ?
F4 C87 F83 91.8(5) . . ?
F5 C87 F83 121.9(5) . . ?
F81 C87 F83 108.4(4) . . ?
F8 C87 F83 90.9(4) . . ?
F82 C87 F83 106.9(3) . . ?
F9 C87 F83 125.0(4) . . ?
F7 C87 C83 115.1(5) . . ?
F6 C87 C83 119.0(6) . . ?
F4 C87 C83 112.7(5) . . ?
F5 C87 C83 111.2(5) . . ?
F81 C87 C83 114.9(3) . . ?
F8 C87 C83 113.5(4) . . ?
F82 C87 C83 112.8(4) . . ?
F9 C87 C83 111.1(4) . . ?
F83 C87 C83 107.9(3) . . ?
C85 C86 C81 122.5(3) . . ?
C85 C86 H86 118.7 . . ?
C81 C86 H86 118.7 . . ?
C84 C85 C86 120.8(3) . . ?
C84 C85 C88 119.5(3) . . ?
C86 C85 C88 119.7(3) . . ?
C85 C84 C83 118.0(3) . . ?
C85 C84 H84 121.0 . . ?
C83 C84 H84 121.0 . . ?
F93 C88 F88 127.8(5) . . ?
F93 C88 F89 69.2(5) . . ?
F88 C88 F89 109.8(5) . . ?
F93 C88 F91 106.9(6) . . ?
F88 C88 F91 78.0(5) . . ?
F93 C88 F86 72.4(5) . . ?
F88 C88 F86 70.0(4) . . ?
F89 C88 F86 128.5(4) . . ?
F91 C88 F86 135.5(4) . . ?
F88 C88 F85 125.5(4) . . ?
F91 C88 F85 70.4(5) . . ?
F86 C88 F85 104.3(4) . . ?
F93 C88 F92 108.4(6) . . ?
F89 C88 F92 132.3(5) . . ?
F91 C88 F92 109.2(6) . . ?
F85 C88 F92 129.1(5) . . ?
F93 C88 F84 131.1(5) . . ?
F89 C88 F84 78.0(4) . . ?
F86 C88 F84 104.3(4) . . ?
F85 C88 F84 104.2(4) . . ?
F92 C88 F84 69.3(5) . . ?
F88 C88 F87 106.3(5) . . ?
F89 C88 F87 102.7(5) . . ?
F91 C88 F87 135.4(5) . . ?
F85 C88 F87 71.9(4) . . ?
F92 C88 F87 77.8(5) . . ?
F84 C88 F87 133.1(4) . . ?
F93 C88 C85 111.9(4) . . ?
F88 C88 C85 115.6(4) . . ?
F89 C88 C85 112.3(4) . . ?
F91 C88 C85 108.1(4) . . ?
F86 C88 C85 113.2(3) . . ?
F85 C88 C85 116.0(3) . . ?
F92 C88 C85 112.2(4) . . ?
F84 C88 C85 113.7(3) . . ?
F87 C88 C85 109.2(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         1.082
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_pc30
_database_code_depnum_ccdc_archive 'CCDC 1404572'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-09-25 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 I P2 Pd'
_chemical_formula_weight         744.99

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'
I I -0.4742 1.8119 '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                   12.8203(13)
_cell_length_b                   14.8340(15)
_cell_length_c                   19.1740(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6410(15)
_cell_angle_gamma                90.00
_cell_volume                     3493.7(6)
_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          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_T_max  0.8942
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63141
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6140
_reflns_number_gt                5688
_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)+(0.0066P)²+5.6948P] 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         6140
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_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
P1 P 0.42889(5) 0.14297(4) 0.12336(3) 0.01751(14) Uani 1 1 d . . .
P2 P 0.24559(6) 0.38154(4) -0.00302(4) 0.01948(14) Uani 1 1 d . . .
C10 C 0.1998(2) -0.16310(18) 0.09453(15) 0.0281(6) Uani 1 1 d . . .
C11 C 0.2559(2) 0.10051(16) 0.00822(13) 0.0183(5) Uani 1 1 d . . .
C12 C 0.32810(19) 0.06351(16) 0.07120(13) 0.0180(5) Uani 1 1 d . . .
C13 C 0.3098(2) -0.02112(17) 0.09627(14) 0.0201(5) Uani 1 1 d . . .
H13 H 0.3623 -0.0457 0.1373 0.024 Uiso 1 1 calc R . .
C14 C 0.2166(2) -0.07127(17) 0.06313(14) 0.0212(5) Uani 1 1 d . . .
C15 C 0.1426(2) -0.03196(17) 0.00351(14) 0.0227(6) Uani 1 1 d . . .
H15 H 0.0766 -0.0627 -0.0192 0.027 Uiso 1 1 calc R . .
C16 C 0.1621(2) 0.05099(17) -0.02391(14) 0.0225(6) Uani 1 1 d . . .
H16 H 0.1101 0.0746 -0.0657 0.027 Uiso 1 1 calc R . .
I I 0.45837(2) 0.391317(13) 0.170992(10) 0.04114(7) Uani 1 1 d . . .
Pd Pd 0.353505(16) 0.275458(12) 0.067634(10) 0.01651(5) Uani 1 1 d . . .
C22 C 0.1695(2) 0.31944(17) -0.08287(14) 0.0199(5) Uani 1 1 d . . .
C21 C 0.2041(2) 0.23041(17) -0.08501(13) 0.0205(5) Uani 1 1 d . . .
C20 C -0.0339(2) 0.3547(2) -0.27156(16) 0.0349(7) Uani 1 1 d . . .
C19 C 0.0939(2) -0.20840(19) 0.05210(18) 0.0364(7) Uani 1 1 d . . .
H19A H 0.0321 -0.1707 0.0542 0.055 Uiso 1 1 calc R . .
H19B H 0.0880 -0.2675 0.0736 0.055 Uiso 1 1 calc R . .
H19C H 0.0934 -0.2161 0.0013 0.055 Uiso 1 1 calc R . .
C18 C 0.2928(2) -0.2257(2) 0.0904(2) 0.0477(9) Uani 1 1 d . . .
H18A H 0.2909 -0.2343 0.0393 0.072 Uiso 1 1 calc R . .
H18B H 0.2843 -0.2842 0.1120 0.072 Uiso 1 1 calc R . .
H18C H 0.3626 -0.1988 0.1171 0.072 Uiso 1 1 calc R . .
C17 C 0.1999(5) -0.1509(3) 0.1738(2) 0.0844(17) Uani 1 1 d . . .
H17A H 0.1395 -0.1115 0.1758 0.127 Uiso 1 1 calc R . .
H17B H 0.2689 -0.1237 0.2016 0.127 Uiso 1 1 calc R . .
H17C H 0.1914 -0.2098 0.1948 0.127 Uiso 1 1 calc R . .
C23 C 0.0919(2) 0.35691(18) -0.14234(14) 0.0243(6) Uani 1 1 d . . .
H23 H 0.0684 0.4170 -0.1388 0.029 Uiso 1 1 calc R . .
C24 C 0.0480(2) 0.30948(19) -0.20648(14) 0.0260(6) Uani 1 1 d . . .
C25 C 0.0872(2) 0.22233(19) -0.20927(15) 0.0289(6) Uani 1 1 d . . .
H25 H 0.0610 0.1883 -0.2528 0.035 Uiso 1 1 calc R . .
C26 C 0.1635(2) 0.18379(18) -0.15031(14) 0.0271(6) Uani 1 1 d . . .
H26 H 0.1885 0.1243 -0.1546 0.033 Uiso 1 1 calc R . .
C27 C -0.0878(3) 0.2874(3) -0.33105(18) 0.0623(12) Uani 1 1 d . . .
H27A H -0.1432 0.3183 -0.3696 0.093 Uiso 1 1 calc R . .
H27B H -0.1223 0.2394 -0.3103 0.093 Uiso 1 1 calc R . .
H27C H -0.0328 0.2612 -0.3514 0.093 Uiso 1 1 calc R . .
C28 C -0.1242(3) 0.4012(2) -0.24750(19) 0.0487(9) Uani 1 1 d . . .
H28A H -0.1775 0.4270 -0.2901 0.073 Uiso 1 1 calc R . .
H28B H -0.0927 0.4494 -0.2129 0.073 Uiso 1 1 calc R . .
H28C H -0.1602 0.3571 -0.2241 0.073 Uiso 1 1 calc R . .
C29 C 0.0261(3) 0.4284(3) -0.3015(2) 0.0771(15) Uani 1 1 d . . .
H29A H 0.0790 0.4003 -0.3229 0.116 Uiso 1 1 calc R . .
H29B H 0.0641 0.4687 -0.2619 0.116 Uiso 1 1 calc R . .
H29C H -0.0267 0.4632 -0.3390 0.116 Uiso 1 1 calc R . .
C31 C 0.4240(2) 0.12277(18) 0.21734(14) 0.0267(6) Uani 1 1 d . . .
H31 H 0.4233 0.0561 0.2249 0.032 Uiso 1 1 calc R . .
C33 C 0.3173(3) 0.1609(2) 0.22513(16) 0.0402(8) Uani 1 1 d . . .
H33A H 0.2567 0.1400 0.1845 0.060 Uiso 1 1 calc R . .
H33B H 0.3201 0.2269 0.2248 0.060 Uiso 1 1 calc R . .
H33C H 0.3066 0.1403 0.2711 0.060 Uiso 1 1 calc R . .
C32 C 0.5653(2) 0.10729(19) 0.12100(16) 0.0289(6) Uani 1 1 d . . .
H32 H 0.6190 0.1452 0.1573 0.035 Uiso 1 1 calc R . .
C34 C 0.5230(2) 0.1613(2) 0.27462(14) 0.0339(7) Uani 1 1 d . . .
H34A H 0.5893 0.1322 0.2701 0.051 Uiso 1 1 calc R . .
H34B H 0.5155 0.1501 0.3233 0.051 Uiso 1 1 calc R . .
H34C H 0.5274 0.2264 0.2671 0.051 Uiso 1 1 calc R . .
C35 C 0.5918(2) 0.0091(2) 0.14267(19) 0.0394(8) Uani 1 1 d . . .
H35A H 0.5369 -0.0302 0.1109 0.059 Uiso 1 1 calc R . .
H35B H 0.5918 0.0003 0.1933 0.059 Uiso 1 1 calc R . .
H35C H 0.6638 -0.0059 0.1377 0.059 Uiso 1 1 calc R . .
C36 C 0.5808(3) 0.1272(2) 0.04752(18) 0.0439(8) Uani 1 1 d . . .
H36A H 0.5278 0.0927 0.0101 0.066 Uiso 1 1 calc R . .
H36B H 0.6547 0.1101 0.0476 0.066 Uiso 1 1 calc R . .
H36C H 0.5701 0.1917 0.0371 0.066 Uiso 1 1 calc R . .
C41 C 0.1422(2) 0.44127(18) 0.02958(16) 0.0294(6) Uani 1 1 d . . .
H41 H 0.0823 0.4601 -0.0141 0.035 Uiso 1 1 calc R . .
C42 C 0.3240(2) 0.46742(18) -0.03598(16) 0.0278(6) Uani 1 1 d . . .
H42 H 0.3619 0.5054 0.0069 0.033 Uiso 1 1 calc R . .
C43 C 0.0943(2) 0.3754(2) 0.07316(17) 0.0354(7) Uani 1 1 d . . .
H43A H 0.0328 0.4038 0.0854 0.053 Uiso 1 1 calc R . .
H43B H 0.1502 0.3589 0.1180 0.053 Uiso 1 1 calc R . .
H43C H 0.0692 0.3211 0.0441 0.053 Uiso 1 1 calc R . .
C44 C 0.1860(3) 0.5258(2) 0.0733(2) 0.0541(10) Uani 1 1 d . . .
H44A H 0.2144 0.5672 0.0433 0.081 Uiso 1 1 calc R . .
H44B H 0.2445 0.5093 0.1168 0.081 Uiso 1 1 calc R . .
H44C H 0.1271 0.5554 0.0879 0.081 Uiso 1 1 calc R . .
C45 C 0.4121(2) 0.4190(2) -0.06081(16) 0.0331(7) Uani 1 1 d . . .
H45A H 0.3782 0.3746 -0.0982 0.050 Uiso 1 1 calc R . .
H45B H 0.4620 0.3884 -0.0192 0.050 Uiso 1 1 calc R . .
H45C H 0.4526 0.4630 -0.0810 0.050 Uiso 1 1 calc R . .
C46 C 0.2589(3) 0.5316(2) -0.0953(2) 0.0495(9) Uani 1 1 d . . .
H46A H 0.2291 0.4979 -0.1406 0.074 Uiso 1 1 calc R . .
H46B H 0.3069 0.5795 -0.1032 0.074 Uiso 1 1 calc R . .
H46C H 0.1992 0.5583 -0.0798 0.074 Uiso 1 1 calc R . .
C C 0.2872(2) 0.18880(16) -0.02011(13) 0.0188(5) Uani 1 1 d . . .
H H 0.3501 0.1730 -0.0388 0.023 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C12 1.822(2) . ?
P1 C32 1.840(3) . ?
P1 C31 1.845(3) . ?
P1 Pd 2.3123(7) . ?
P2 C22 1.813(3) . ?
P2 C42 1.843(3) . ?
P2 C41 1.846(3) . ?
P2 Pd 2.2698(7) . ?
C10 C19 1.525(4) . ?
C10 C14 1.529(4) . ?
C10 C17 1.530(4) . ?
C10 C18 1.531(4) . ?
C11 C16 1.393(3) . ?
C11 C12 1.406(3) . ?
C11 C 1.516(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
I Pd 2.6763(3) . ?
Pd C 2.094(2) . ?
C22 C23 1.396(4) . ?
C22 C21 1.397(4) . ?
C21 C26 1.394(4) . ?
C21 C 1.518(3) . ?
C20 C27 1.525(5) . ?
C20 C28 1.528(5) . ?
C20 C24 1.536(4) . ?
C20 C29 1.539(5) . ?
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 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C25 C26 1.388(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 C33 1.527(4) . ?
C31 C34 1.531(4) . ?
C31 H31 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C36 1.507(4) . ?
C32 C35 1.526(4) . ?
C32 H32 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C44 1.523(4) . ?
C41 C43 1.525(4) . ?
C41 H41 1.0000 . ?
C42 C45 1.525(4) . ?
C42 C46 1.533(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 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C H 1.0000 . ?

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
C12 P1 C32 109.27(12) . . ?
C12 P1 C31 102.36(12) . . ?
C32 P1 C31 105.98(13) . . ?
C12 P1 Pd 99.17(8) . . ?
C32 P1 Pd 120.50(10) . . ?
C31 P1 Pd 117.56(10) . . ?
C22 P2 C42 106.02(12) . . ?
C22 P2 C41 105.37(13) . . ?
C42 P2 C41 107.41(13) . . ?
C22 P2 Pd 103.90(8) . . ?
C42 P2 Pd 112.64(9) . . ?
C41 P2 Pd 120.31(10) . . ?
C19 C10 C14 112.8(2) . . ?
C19 C10 C17 109.2(3) . . ?
C14 C10 C17 109.0(2) . . ?
C19 C10 C18 107.0(2) . . ?
C14 C10 C18 108.7(2) . . ?
C17 C10 C18 110.1(3) . . ?
C16 C11 C12 116.5(2) . . ?
C16 C11 C 125.5(2) . . ?
C12 C11 C 117.9(2) . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 P1 123.98(19) . . ?
C11 C12 P1 114.09(18) . . ?
C12 C13 C14 122.1(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 116.4(2) . . ?
C15 C14 C10 123.9(2) . . ?
C13 C14 C10 119.6(2) . . ?
C14 C15 C16 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 121.7(2) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C Pd P2 84.74(7) . . ?
C Pd P1 82.49(7) . . ?
P2 Pd P1 165.40(2) . . ?
C Pd I 172.41(7) . . ?
P2 Pd I 95.04(2) . . ?
P1 Pd I 98.557(18) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 P2 124.9(2) . . ?
C21 C22 P2 113.96(18) . . ?
C26 C21 C22 117.0(2) . . ?
C26 C21 C 121.9(2) . . ?
C22 C21 C 121.0(2) . . ?
C27 C20 C28 107.5(3) . . ?
C27 C20 C24 112.3(3) . . ?
C28 C20 C24 110.6(2) . . ?
C27 C20 C29 110.7(3) . . ?
C28 C20 C29 107.1(3) . . ?
C24 C20 C29 108.4(2) . . ?
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 . . ?
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 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 . . ?
C24 C23 C22 122.3(2) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 116.4(2) . . ?
C23 C24 C20 120.5(3) . . ?
C25 C24 C20 123.0(3) . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C21 121.5(2) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
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 . . ?
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 . . ?
C33 C31 C34 111.9(2) . . ?
C33 C31 P1 108.49(18) . . ?
C34 C31 P1 112.78(19) . . ?
C33 C31 H31 107.8 . . ?
C34 C31 H31 107.8 . . ?
P1 C31 H31 107.8 . . ?
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 . . ?
C36 C32 C35 111.2(3) . . ?
C36 C32 P1 110.3(2) . . ?
C35 C32 P1 114.0(2) . . ?
C36 C32 H32 106.9 . . ?
C35 C32 H32 106.9 . . ?
P1 C32 H32 106.9 . . ?
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 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 . . ?
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 . . ?
C44 C41 C43 111.6(3) . . ?
C44 C41 P2 113.2(2) . . ?
C43 C41 P2 108.6(2) . . ?
C44 C41 H41 107.7 . . ?
C43 C41 H41 107.7 . . ?
P2 C41 H41 107.7 . . ?
C45 C42 C46 110.8(3) . . ?
C45 C42 P2 107.88(19) . . ?
C46 C42 P2 116.7(2) . . ?
C45 C42 H42 107.0 . . ?
C46 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 . . ?
C11 C C21 116.7(2) . . ?
C11 C Pd 109.32(16) . . ?
C21 C Pd 115.91(16) . . ?
C11 C H 104.4 . . ?
C21 C H 104.4 . . ?
Pd C H 104.4 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_pc32
_database_code_depnum_ccdc_archive 'CCDC 1404573'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 I N P2 Pd'
_chemical_formula_weight         850.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 '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                   17.0891(17)
_cell_length_b                   14.0140(14)
_cell_length_c                   18.4206(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.081(3)
_cell_angle_gamma                90.00
_cell_volume                     4343.4(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          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_T_max  0.8863
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67692
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7652
_reflns_number_gt                6972
_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)+(0.0412P)²+6.6217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7652
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
C24 C 0.35252(19) 0.1762(3) -0.17618(17) 0.0369(7) Uani 1 1 d . . .
I I 0.133719(13) 0.153397(16) 0.153752(12) 0.04125(8) Uani 1 1 d . . .
Pd Pd 0.253437(12) 0.090700(14) 0.088944(11) 0.02142(7) Uani 1 1 d . . .
C17 C 0.3410(3) -0.4063(2) -0.0267(2) 0.0585(11) Uani 1 1 d . . .
H17A H 0.3656 -0.3817 -0.0672 0.088 Uiso 1 1 calc R . .
H17B H 0.2841 -0.3911 -0.0361 0.088 Uiso 1 1 calc R . .
H17C H 0.3480 -0.4756 -0.0234 0.088 Uiso 1 1 calc R . .
H H 0.4557(19) 0.030(2) 0.1089(17) 0.029(9) Uiso 1 1 d . . .
C15 C 0.37431(16) -0.2011(2) -0.02075(15) 0.0259(6) Uani 1 1 d . . .
H15 H 0.3832 -0.2347 -0.0634 0.031 Uiso 1 1 calc R . .
C11 C 0.35321(15) -0.05118(19) 0.03694(14) 0.0211(5) Uani 1 1 d . . .
C10 C 0.38007(19) -0.3605(2) 0.04527(17) 0.0309(7) Uani 1 1 d . . .
P2 P 0.20394(4) 0.15634(5) -0.02170(4) 0.02207(15) Uani 1 1 d . . .
P1 P 0.30442(4) -0.03056(5) 0.16928(4) 0.02434(16) Uani 1 1 d . . .
C12 C 0.34461(15) -0.10199(19) 0.10101(15) 0.0223(6) Uani 1 1 d . . .
C13 C 0.35399(16) -0.2000(2) 0.10369(15) 0.0247(6) Uani 1 1 d . . .
H13 H 0.3502 -0.2327 0.1481 0.030 Uiso 1 1 calc R . .
C16 C 0.36714(16) -0.10298(19) -0.02377(15) 0.0237(6) Uani 1 1 d . . .
H16 H 0.3718 -0.0704 -0.0681 0.028 Uiso 1 1 calc R . .
C14 C 0.36884(16) -0.2522(2) 0.04297(15) 0.0255(6) Uani 1 1 d . . .
C C 0.35438(15) 0.0568(2) 0.04182(14) 0.0216(5) Uani 1 1 d . . .
C18 C 0.4690(2) -0.3804(3) 0.0558(2) 0.0481(9) Uani 1 1 d . . .
H18A H 0.4779 -0.4494 0.0552 0.072 Uiso 1 1 calc R . .
H18B H 0.4951 -0.3542 0.1033 0.072 Uiso 1 1 calc R . .
H18C H 0.4912 -0.3504 0.0159 0.072 Uiso 1 1 calc R . .
C19 C 0.3446(3) -0.4048(2) 0.1073(2) 0.0590(12) Uani 1 1 d . . .
H19A H 0.2892 -0.3846 0.1034 0.089 Uiso 1 1 calc R . .
H19B H 0.3749 -0.3841 0.1549 0.089 Uiso 1 1 calc R . .
H19C H 0.3469 -0.4745 0.1039 0.089 Uiso 1 1 calc R . .
C20 C 0.3518(3) 0.2073(4) -0.2558(2) 0.0727(7) Uani 1 1 d . . .
C21 C 0.35434(16) 0.10589(19) -0.03202(14) 0.0214(5) Uani 1 1 d . . .
C22 C 0.28615(16) 0.14670(19) -0.07167(15) 0.0233(6) Uani 1 1 d . . .
C23 C 0.28508(18) 0.1786(2) -0.14391(16) 0.0295(6) Uani 1 1 d . . .
H23 H 0.2369 0.2024 -0.1715 0.035 Uiso 1 1 calc R . .
N N 0.42855(14) 0.07706(18) 0.09214(13) 0.0249(5) Uani 1 1 d . . .
C25 C 0.42185(18) 0.1417(2) -0.13336(17) 0.0332(7) Uani 1 1 d . . .
H25 H 0.4698 0.1423 -0.1529 0.040 Uiso 1 1 calc R . .
C26 C 0.42281(17) 0.1067(2) -0.06350(16) 0.0262(6) Uani 1 1 d . . .
H26 H 0.4711 0.0825 -0.0361 0.031 Uiso 1 1 calc R . .
C29 C 0.3661(3) 0.1082(4) -0.3006(2) 0.0727(7) Uani 1 1 d . . .
H29A H 0.3684 0.1235 -0.3521 0.109 Uiso 1 1 calc R . .
H29B H 0.3221 0.0639 -0.2987 0.109 Uiso 1 1 calc R . .
H29C H 0.4162 0.0786 -0.2774 0.109 Uiso 1 1 calc R . .
C28 C 0.4211(3) 0.2674(4) -0.2637(2) 0.0727(7) Uani 1 1 d . . .
H28A H 0.4208 0.2802 -0.3161 0.109 Uiso 1 1 calc R . .
H28B H 0.4702 0.2339 -0.2427 0.109 Uiso 1 1 calc R . .
H28C H 0.4182 0.3279 -0.2376 0.109 Uiso 1 1 calc R . .
C27 C 0.2772(3) 0.2381(4) -0.2952(2) 0.0727(7) Uani 1 1 d . . .
H27A H 0.2813 0.2491 -0.3469 0.087 Uiso 1 1 calc R . .
H27B H 0.2617 0.2975 -0.2735 0.087 Uiso 1 1 calc R . .
H27C H 0.2371 0.1889 -0.2923 0.087 Uiso 1 1 calc R . .
C31 C 0.38589(19) -0.0049(2) 0.24748(16) 0.0336(7) Uani 1 1 d . . .
H31 H 0.4337 0.0100 0.2250 0.040 Uiso 1 1 calc R . .
C33 C 0.3677(2) 0.0857(2) 0.28738(18) 0.0443(8) Uani 1 1 d . . .
H33A H 0.3578 0.1385 0.2520 0.066 Uiso 1 1 calc R . .
H33B H 0.4131 0.1014 0.3259 0.066 Uiso 1 1 calc R . .
H33C H 0.3205 0.0754 0.3098 0.066 Uiso 1 1 calc R . .
C32 C 0.23624(19) -0.1154(2) 0.20272(17) 0.0327(7) Uani 1 1 d . . .
H32 H 0.2673 -0.1739 0.2205 0.039 Uiso 1 1 calc R . .
C34 C 0.4095(2) -0.0878(3) 0.29944(19) 0.0427(8) Uani 1 1 d . . .
H34A H 0.4206 -0.1438 0.2711 0.064 Uiso 1 1 calc R . .
H34B H 0.3659 -0.1023 0.3259 0.064 Uiso 1 1 calc R . .
H34C H 0.4571 -0.0708 0.3349 0.064 Uiso 1 1 calc R . .
C36 C 0.1711(2) -0.1443(2) 0.1392(2) 0.0429(8) Uani 1 1 d . . .
H36A H 0.1398 -0.0880 0.1208 0.064 Uiso 1 1 calc R . .
H36B H 0.1365 -0.1918 0.1564 0.064 Uiso 1 1 calc R . .
H36C H 0.1952 -0.1717 0.0994 0.064 Uiso 1 1 calc R . .
C35 C 0.2002(2) -0.0757(3) 0.2667(2) 0.0453(9) Uani 1 1 d . . .
H35A H 0.1687 -0.0188 0.2504 0.068 Uiso 1 1 calc R . .
H35B H 0.2429 -0.0588 0.3075 0.068 Uiso 1 1 calc R . .
H35C H 0.1659 -0.1241 0.2833 0.068 Uiso 1 1 calc R . .
C41 C 0.12300(17) 0.0888(2) -0.07864(17) 0.0317(7) Uani 1 1 d . . .
H41 H 0.1181 0.1123 -0.1305 0.038 Uiso 1 1 calc R . .
C43 C 0.1454(2) -0.0166(2) -0.0782(2) 0.0491(9) Uani 1 1 d . . .
H43A H 0.1037 -0.0522 -0.1104 0.074 Uiso 1 1 calc R . .
H43B H 0.1511 -0.0415 -0.0278 0.074 Uiso 1 1 calc R . .
H43C H 0.1959 -0.0239 -0.0960 0.074 Uiso 1 1 calc R . .
C42 C 0.16946(18) 0.2813(2) -0.02540(17) 0.0308(6) Uani 1 1 d . . .
H42 H 0.1228 0.2828 0.0006 0.037 Uiso 1 1 calc R . .
C45 C 0.2318(2) 0.3460(2) 0.0185(2) 0.0419(8) Uani 1 1 d . . .
H45A H 0.2783 0.3493 -0.0060 0.063 Uiso 1 1 calc R . .
H45B H 0.2478 0.3202 0.0683 0.063 Uiso 1 1 calc R . .
H45C H 0.2097 0.4101 0.0213 0.063 Uiso 1 1 calc R . .
C46 C 0.1402(2) 0.3213(3) -0.1024(2) 0.0485(9) Uani 1 1 d . . .
H46A H 0.1847 0.3252 -0.1294 0.073 Uiso 1 1 calc R . .
H46B H 0.1179 0.3852 -0.0984 0.073 Uiso 1 1 calc R . .
H46C H 0.0990 0.2793 -0.1290 0.073 Uiso 1 1 calc R . .
C51 C 0.45669(16) 0.16396(19) 0.12057(14) 0.0225(6) Uani 1 1 d . . .
C52 C 0.52569(17) 0.1667(2) 0.17412(15) 0.0280(6) Uani 1 1 d . . .
H52 H 0.5523 0.1091 0.1905 0.034 Uiso 1 1 calc R . .
C53 C 0.55516(18) 0.2527(2) 0.20313(16) 0.0330(7) Uani 1 1 d . . .
H53 H 0.6019 0.2530 0.2396 0.040 Uiso 1 1 calc R . .
C54 C 0.51887(19) 0.3388(2) 0.18092(16) 0.0326(7) Uani 1 1 d . . .
C55 C 0.45032(18) 0.3343(2) 0.12770(16) 0.0303(6) Uani 1 1 d . . .
H55 H 0.4238 0.3919 0.1112 0.036 Uiso 1 1 calc R . .
C56 C 0.41976(17) 0.2497(2) 0.09825(16) 0.0270(6) Uani 1 1 d . . .
H56 H 0.3727 0.2497 0.0621 0.032 Uiso 1 1 calc R . .
C57 C 0.5512(2) 0.4325(3) 0.2128(2) 0.0505(9) Uani 1 1 d . . .
H57A H 0.5453 0.4808 0.1738 0.076 Uiso 1 1 calc R . .
H57B H 0.6076 0.4252 0.2341 0.076 Uiso 1 1 calc R . .
H57C H 0.5219 0.4525 0.2514 0.076 Uiso 1 1 calc R . .
C44 C 0.0432(2) 0.1027(3) -0.0549(2) 0.0510(10) Uani 1 1 d . . .
H44A H 0.0267 0.1695 -0.0625 0.077 Uiso 1 1 calc R . .
H44B H 0.0477 0.0865 -0.0026 0.077 Uiso 1 1 calc R . .
H44C H 0.0036 0.0612 -0.0843 0.077 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C24 C23 1.386(4) . ?
C24 C25 1.390(5) . ?
C24 C20 1.528(5) . ?
I Pd 2.6903(3) . ?
Pd C 2.116(3) . ?
Pd P2 2.2609(8) . ?
Pd P1 2.3206(7) . ?
C17 C10 1.519(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 C16 1.381(4) . ?
C15 C14 1.392(4) . ?
C15 H15 0.9500 . ?
C11 C16 1.388(4) . ?
C11 C12 1.408(4) . ?
C11 C 1.515(4) . ?
C10 C19 1.518(4) . ?
C10 C18 1.524(5) . ?
C10 C14 1.529(4) . ?
P2 C22 1.815(3) . ?
P2 C41 1.845(3) . ?
P2 C42 1.845(3) . ?
P1 C12 1.833(3) . ?
P1 C32 1.844(3) . ?
P1 C31 1.855(3) . ?
C12 C13 1.383(4) . ?
C13 C14 1.397(4) . ?
C13 H13 0.9500 . ?
C16 H16 0.9500 . ?
C N 1.461(3) . ?
C C21 1.524(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C27 1.419(6) . ?
C20 C28 1.482(7) . ?
C20 C29 1.654(8) . ?
C21 C22 1.386(4) . ?
C21 C26 1.394(4) . ?
C22 C23 1.401(4) . ?
C23 H23 0.9500 . ?
N C51 1.378(4) . ?
N H 0.84(3) . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C34 1.515(4) . ?
C31 C33 1.526(4) . ?
C31 H31 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C36 1.522(5) . ?
C32 C35 1.527(4) . ?
C32 H32 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C41 C44 1.516(4) . ?
C41 C43 1.526(5) . ?
C41 H41 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 C45 1.519(4) . ?
C42 C46 1.527(4) . ?
C42 H42 1.0000 . ?
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 C56 1.385(4) . ?
C51 C52 1.399(4) . ?
C52 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(4) . ?
C54 C57 1.504(4) . ?
C55 C56 1.369(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C23 C24 C25 117.0(3) . . ?
C23 C24 C20 122.5(3) . . ?
C25 C24 C20 120.4(3) . . ?
C Pd P2 85.69(7) . . ?
C Pd P1 81.67(7) . . ?
P2 Pd P1 155.81(3) . . ?
C Pd I 173.25(8) . . ?
P2 Pd I 94.22(2) . . ?
P1 Pd I 100.715(19) . . ?
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 . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C16 C11 C12 117.9(2) . . ?
C16 C11 C 124.6(2) . . ?
C12 C11 C 117.2(2) . . ?
C19 C10 C17 108.2(3) . . ?
C19 C10 C18 110.4(3) . . ?
C17 C10 C18 108.1(3) . . ?
C19 C10 C14 111.3(2) . . ?
C17 C10 C14 111.2(3) . . ?
C18 C10 C14 107.6(3) . . ?
C22 P2 C41 104.09(13) . . ?
C22 P2 C42 108.81(13) . . ?
C41 P2 C42 105.27(14) . . ?
C22 P2 Pd 103.08(9) . . ?
C41 P2 Pd 115.39(11) . . ?
C42 P2 Pd 119.08(10) . . ?
C12 P1 C32 102.23(13) . . ?
C12 P1 C31 108.57(13) . . ?
C32 P1 C31 107.34(15) . . ?
C12 P1 Pd 96.10(9) . . ?
C32 P1 Pd 119.76(11) . . ?
C31 P1 Pd 120.01(10) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 P1 125.0(2) . . ?
C11 C12 P1 113.9(2) . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C15 C14 C13 117.0(3) . . ?
C15 C14 C10 120.5(2) . . ?
C13 C14 C10 122.5(2) . . ?
N C C11 103.5(2) . . ?
N C C21 110.1(2) . . ?
C11 C C21 113.6(2) . . ?
N C Pd 112.02(17) . . ?
C11 C Pd 104.20(17) . . ?
C21 C Pd 113.05(17) . . ?
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 . . ?
C27 C20 C28 116.0(4) . . ?
C27 C20 C24 115.6(4) . . ?
C28 C20 C24 112.6(4) . . ?
C27 C20 C29 101.4(4) . . ?
C28 C20 C29 103.8(4) . . ?
C24 C20 C29 105.2(4) . . ?
C22 C21 C26 117.8(2) . . ?
C22 C21 C 121.7(2) . . ?
C26 C21 C 120.4(2) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 P2 114.7(2) . . ?
C23 C22 P2 125.2(2) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C51 N C 128.2(2) . . ?
C51 N H 115(2) . . ?
C N H 116(2) . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
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 . . ?
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 . . ?
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 . . ?
C34 C31 C33 112.8(3) . . ?
C34 C31 P1 115.0(2) . . ?
C33 C31 P1 110.3(2) . . ?
C34 C31 H31 106.0 . . ?
C33 C31 H31 106.0 . . ?
P1 C31 H31 106.0 . . ?
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 . . ?
C36 C32 C35 110.6(3) . . ?
C36 C32 P1 109.5(2) . . ?
C35 C32 P1 112.8(2) . . ?
C36 C32 H32 107.9 . . ?
C35 C32 H32 107.9 . . ?
P1 C32 H32 107.9 . . ?
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 . . ?
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 . . ?
C44 C41 C43 111.2(3) . . ?
C44 C41 P2 113.1(2) . . ?
C43 C41 P2 109.3(2) . . ?
C44 C41 H41 107.7 . . ?
C43 C41 H41 107.7 . . ?
P2 C41 H41 107.7 . . ?
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 . . ?
C45 C42 C46 111.1(3) . . ?
C45 C42 P2 110.9(2) . . ?
C46 C42 P2 115.7(2) . . ?
C45 C42 H42 106.1 . . ?
C46 C42 H42 106.1 . . ?
P2 C42 H42 106.1 . . ?
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 . . ?
N C51 C56 122.9(2) . . ?
N C51 C52 119.2(3) . . ?
C56 C51 C52 118.0(3) . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 122.2(3) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 116.5(3) . . ?
C53 C54 C57 122.0(3) . . ?
C55 C54 C57 121.5(3) . . ?
C56 C55 C54 122.3(3) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.074

# 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 0.500 193 41 ' '
2 0.789 0.061 0.300 39 2 ' '
3 1.000 0.500 0.000 193 41 ' '
4 0.289 0.438 0.800 39 2 ' '
5 0.711 0.561 0.200 39 2 ' '
6 0.211 0.938 0.700 39 2 ' '
_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_pc35b
_database_code_depnum_ccdc_archive 'CCDC 1404574'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H57 I O P2 Pd'
_chemical_formula_weight         837.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.8764(6)
_cell_length_b                   14.4330(8)
_cell_length_c                   25.1741(14)
_cell_angle_alpha                101.2966(16)
_cell_angle_beta                 93.5784(16)
_cell_angle_gamma                111.2000(15)
_cell_volume                     3903.0(4)
_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          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8862
_exptl_absorpt_correction_T_max  0.9344
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            95643
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13721
_reflns_number_gt                11059
_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)+(0.0411P)²+10.2175P] 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         13721
_refine_ls_number_parameters     841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Pd1 Pd 0.8684(3) 0.1959(2) 0.14206(12) 0.0099(4) Uani 0.619(15) 1 d P A 2
I1 I 1.02028(17) 0.32115(14) 0.23212(8) 0.0192(5) Uani 0.619(15) 1 d P A 2
P1 P 0.42571(9) 0.59684(8) 0.33646(4) 0.0176(2) Uani 1 1 d . . .
O1 O 0.6304(3) 0.1504(2) 0.07849(13) 0.0298(7) Uani 1 1 d . . .
C62 C 1.0721(5) 0.4355(4) 0.0911(2) 0.0472(14) Uani 1 1 d . . .
H62A H 1.1377 0.5034 0.0981 0.071 Uiso 1 1 calc R . .
H62B H 1.0198 0.4338 0.1198 0.071 Uiso 1 1 calc R . .
H62C H 1.0234 0.4210 0.0554 0.071 Uiso 1 1 calc R . .
C65 C 0.7484(5) 0.3354(4) 0.1010(2) 0.0360(12) Uani 1 1 d . . .
H65 H 0.8187 0.3278 0.0880 0.043 Uiso 1 1 calc R . .
C60 C 1.1278(5) 0.3545(4) 0.0912(2) 0.0380(12) Uani 1 1 d . A .
H60 H 1.1728 0.3707 0.1289 0.046 Uiso 1 1 calc R . .
C59 C 0.7727(4) 0.0268(3) 0.22811(17) 0.0269(10) Uani 1 1 d . A .
H59 H 0.7041 -0.0385 0.2283 0.032 Uiso 1 1 calc R . .
C58 C 0.6428(4) 0.2503(4) 0.09767(19) 0.0307(11) Uani 1 1 d . . .
C57 C 0.5002(4) 0.0237(4) 0.2253(2) 0.0373(12) Uani 1 1 d . . .
H57A H 0.4263 0.0364 0.2323 0.056 Uiso 1 1 calc R . .
H57B H 0.5425 0.0223 0.2596 0.056 Uiso 1 1 calc R . .
H57C H 0.4779 -0.0422 0.1990 0.056 Uiso 1 1 calc R . .
C56 C 0.6881(4) 0.8358(3) 0.4752(2) 0.0310(11) Uani 1 1 d . . .
H56 H 0.7478 0.8180 0.4571 0.037 Uiso 1 1 calc R . .
C55 C 0.7103(5) 0.9380(4) 0.4983(2) 0.0386(12) Uani 1 1 d . . .
H55 H 0.7854 0.9897 0.4958 0.046 Uiso 1 1 calc R . .
C54 C 0.6248(5) 0.9649(4) 0.5248(2) 0.0426(13) Uani 1 1 d . . .
H54 H 0.6404 1.0346 0.5404 0.051 Uiso 1 1 calc R . .
C53 C 0.5161(5) 0.8892(4) 0.5286(2) 0.0354(11) Uani 1 1 d . . .
H53 H 0.4569 0.9071 0.5470 0.042 Uiso 1 1 calc R . .
C61 C 1.2237(5) 0.3638(4) 0.0523(2) 0.0487(15) Uani 1 1 d . . .
H61A H 1.2396 0.3007 0.0447 0.073 Uiso 1 1 calc R . .
H61B H 1.2994 0.4217 0.0694 0.073 Uiso 1 1 calc R . .
H61C H 1.1933 0.3748 0.0180 0.073 Uiso 1 1 calc R . .
I I 0.67166(3) 0.77566(3) 0.269063(16) 0.05071(12) Uani 1 1 d . . .
O O 0.5443(2) 0.6575(2) 0.45674(12) 0.0229(6) Uani 1 1 d . . .
Pd Pd 0.63714(3) 0.68113(2) 0.351553(13) 0.01862(9) Uani 1 1 d . . .
P2 P 0.83558(9) 0.69929(8) 0.36686(4) 0.0203(2) Uani 1 1 d . . .
P4 P 0.71833(10) 0.08513(8) 0.17798(4) 0.0213(2) Uani 1 1 d . . .
C10 C 0.2721(4) 0.1929(3) 0.32749(19) 0.0280(10) Uani 1 1 d . . .
C11 C 0.5314(3) 0.5068(3) 0.39824(16) 0.0168(8) Uani 1 1 d . . .
C C 0.6169(3) 0.6177(3) 0.41989(16) 0.0176(8) Uani 1 1 d . . .
C12 C 0.4264(4) 0.4864(3) 0.36140(16) 0.0173(8) Uani 1 1 d . . .
C13 C 0.3428(4) 0.3865(3) 0.34114(17) 0.0214(9) Uani 1 1 d . . .
H13 H 0.2705 0.3746 0.3178 0.026 Uiso 1 1 calc R . .
C16 C 0.5489(4) 0.4241(3) 0.41210(17) 0.0226(9) Uani 1 1 d . . .
H16 H 0.6179 0.4357 0.4375 0.027 Uiso 1 1 calc R . .
C15 C 0.4670(4) 0.3244(3) 0.38942(18) 0.0245(10) Uani 1 1 d . . .
H15 H 0.4840 0.2694 0.3985 0.029 Uiso 1 1 calc R . .
C14 C 0.3624(4) 0.3027(3) 0.35429(17) 0.0223(9) Uani 1 1 d . . .
C20 C 1.0815(4) 0.6877(3) 0.55111(17) 0.0236(9) Uani 1 1 d . . .
C19 C 0.1482(4) 0.1778(4) 0.3464(2) 0.0403(13) Uani 1 1 d . . .
H19A H 0.1185 0.2277 0.3358 0.060 Uiso 1 1 calc R . .
H19B H 0.1568 0.1875 0.3863 0.060 Uiso 1 1 calc R . .
H19C H 0.0899 0.1084 0.3291 0.060 Uiso 1 1 calc R . .
C18 C 0.3151(5) 0.1130(3) 0.3428(2) 0.0400(12) Uani 1 1 d . . .
H18A H 0.2572 0.0445 0.3238 0.060 Uiso 1 1 calc R . .
H18B H 0.3201 0.1196 0.3825 0.060 Uiso 1 1 calc R . .
H18C H 0.3959 0.1234 0.3320 0.060 Uiso 1 1 calc R . .
C17 C 0.2578(5) 0.1779(4) 0.26515(19) 0.0357(11) Uani 1 1 d . . .
H17A H 0.2010 0.1081 0.2479 0.054 Uiso 1 1 calc R . .
H17B H 0.3374 0.1894 0.2529 0.054 Uiso 1 1 calc R . .
H17C H 0.2259 0.2267 0.2548 0.054 Uiso 1 1 calc R . .
C21 C 0.7366(4) 0.6336(3) 0.45367(16) 0.0175(8) Uani 1 1 d . . .
C22 C 0.8474(4) 0.6695(3) 0.43364(16) 0.0178(8) Uani 1 1 d . . .
C23 C 0.9552(4) 0.6823(3) 0.46460(16) 0.0194(9) Uani 1 1 d . . .
H23 H 1.0292 0.7042 0.4496 0.023 Uiso 1 1 calc R . .
C24 C 0.9586(4) 0.6641(3) 0.51679(16) 0.0191(9) Uani 1 1 d . . .
C25 C 0.8467(4) 0.6293(3) 0.53626(17) 0.0223(9) Uani 1 1 d . . .
H25 H 0.8453 0.6159 0.5717 0.027 Uiso 1 1 calc R . .
C26 C 0.7384(4) 0.6138(3) 0.50555(17) 0.0215(9) Uani 1 1 d . . .
H26 H 0.6640 0.5893 0.5200 0.026 Uiso 1 1 calc R . .
C27 C 1.0660(4) 0.6515(4) 0.60411(18) 0.0310(11) Uani 1 1 d . . .
H27A H 1.0191 0.5776 0.5956 0.046 Uiso 1 1 calc R . .
H27B H 1.0224 0.6867 0.6266 0.046 Uiso 1 1 calc R . .
H27C H 1.1464 0.6671 0.6242 0.046 Uiso 1 1 calc R . .
C28 C 1.1524(4) 0.8036(4) 0.5650(2) 0.0379(12) Uani 1 1 d . . .
H28A H 1.1687 0.8266 0.5311 0.057 Uiso 1 1 calc R . .
H28B H 1.2300 0.8206 0.5881 0.057 Uiso 1 1 calc R . .
H28C H 1.1041 0.8377 0.5846 0.057 Uiso 1 1 calc R . .
C29 C 1.1551(4) 0.6348(4) 0.5188(2) 0.0359(12) Uani 1 1 d . . .
H29A H 1.1077 0.5610 0.5080 0.054 Uiso 1 1 calc R . .
H29B H 1.2317 0.6483 0.5417 0.054 Uiso 1 1 calc R . .
H29C H 1.1732 0.6613 0.4860 0.054 Uiso 1 1 calc R . .
C30 C 0.6010(4) -0.1223(3) 0.11641(17) 0.0222(9) Uani 1 1 d . . .
H30 H 0.5820 -0.1405 0.1500 0.027 Uiso 1 1 calc R A .
C31 C 0.3448(4) 0.5423(3) 0.26611(17) 0.0218(9) Uani 1 1 d . . .
H31 H 0.2651 0.4873 0.2676 0.026 Uiso 1 1 calc R . .
C32 C 0.3241(4) 0.6457(3) 0.37583(17) 0.0224(9) Uani 1 1 d . . .
H32 H 0.3457 0.6444 0.4146 0.027 Uiso 1 1 calc R . .
C33 C 0.4162(4) 0.4923(4) 0.23023(18) 0.0330(11) Uani 1 1 d . . .
H33A H 0.3674 0.4570 0.1941 0.049 Uiso 1 1 calc R . .
H33B H 0.4341 0.4430 0.2475 0.049 Uiso 1 1 calc R . .
H33C H 0.4929 0.5450 0.2261 0.049 Uiso 1 1 calc R . .
C81 C 0.4538(17) -0.3291(12) 0.1233(7) 0.0433(13) Uani 0.384(9) 1 d P A 2
H81A H 0.3910 -0.3001 0.1272 0.065 Uiso 0.384(9) 1 calc PR A 2
H81B H 0.5188 -0.2952 0.1547 0.065 Uiso 0.384(9) 1 calc PR A 2
H81C H 0.4173 -0.4025 0.1217 0.065 Uiso 0.384(9) 1 calc PR A 2
C90 C 0.5903(15) -0.3677(11) 0.0610(7) 0.0433(13) Uani 0.384(9) 1 d P A 2
H90A H 0.6108 -0.3720 0.0237 0.065 Uiso 0.384(9) 1 calc PR A 2
H90B H 0.5497 -0.4368 0.0665 0.065 Uiso 0.384(9) 1 calc PR A 2
H90C H 0.6652 -0.3314 0.0874 0.065 Uiso 0.384(9) 1 calc PR A 2
C99 C 0.3953(15) -0.3649(10) 0.0229(6) 0.0433(13) Uani 0.384(9) 1 d P A 2
H99A H 0.4216 -0.3564 -0.0126 0.065 Uiso 0.384(9) 1 calc PR A 2
H99B H 0.3358 -0.3332 0.0303 0.065 Uiso 0.384(9) 1 calc PR A 2
H99C H 0.3576 -0.4379 0.0220 0.065 Uiso 0.384(9) 1 calc PR A 2
C35 C 0.1891(4) 0.5767(4) 0.35983(18) 0.0283(10) Uani 1 1 d . . .
H35A H 0.1599 0.5813 0.3236 0.042 Uiso 1 1 calc R . .
H35B H 0.1422 0.5986 0.3868 0.042 Uiso 1 1 calc R . .
H35C H 0.1787 0.5058 0.3589 0.042 Uiso 1 1 calc R . .
C34 C 0.3163(4) 0.6202(4) 0.24028(19) 0.0316(11) Uani 1 1 d . . .
H34A H 0.3926 0.6768 0.2396 0.047 Uiso 1 1 calc R . .
H34B H 0.2639 0.6466 0.2619 0.047 Uiso 1 1 calc R . .
H34C H 0.2742 0.5872 0.2028 0.047 Uiso 1 1 calc R . .
C39 C 0.8789(4) -0.0008(4) 0.20992(19) 0.0317(11) Uani 1 1 d . . .
H39A H 0.8531 -0.0479 0.1737 0.048 Uiso 1 1 calc R A .
H39B H 0.9047 -0.0337 0.2362 0.048 Uiso 1 1 calc R . .
H39C H 0.9473 0.0614 0.2082 0.048 Uiso 1 1 calc R . .
C36 C 0.3518(5) 0.7580(4) 0.3764(2) 0.0392(12) Uani 1 1 d . . .
H36A H 0.3260 0.7637 0.3398 0.059 Uiso 1 1 calc R . .
H36B H 0.4397 0.7976 0.3869 0.059 Uiso 1 1 calc R . .
H36C H 0.3074 0.7848 0.4028 0.059 Uiso 1 1 calc R . .
C40 C 0.5847(4) 0.1090(3) 0.20154(18) 0.0255(10) Uani 1 1 d . A .
H40 H 0.5356 0.1112 0.1684 0.031 Uiso 1 1 calc R . .
C41 C 0.8760(4) 0.6027(4) 0.32121(18) 0.0319(11) Uani 1 1 d . . .
H41 H 0.9544 0.6040 0.3390 0.038 Uiso 1 1 calc R . .
C42 C 0.9564(4) 0.8240(4) 0.3667(2) 0.0334(11) Uani 1 1 d . . .
H42 H 0.9430 0.8349 0.3292 0.040 Uiso 1 1 calc R . .
C43 C 0.8964(5) 0.6242(5) 0.2651(2) 0.0506(15) Uani 1 1 d . . .
H43A H 0.9223 0.5730 0.2438 0.076 Uiso 1 1 calc R . .
H43B H 0.9598 0.6924 0.2693 0.076 Uiso 1 1 calc R . .
H43C H 0.8202 0.6211 0.2460 0.076 Uiso 1 1 calc R . .
C44 C 0.7794(5) 0.4961(4) 0.3159(2) 0.0378(12) Uani 1 1 d . . .
H44A H 0.7031 0.4902 0.2955 0.057 Uiso 1 1 calc R . .
H44B H 0.7653 0.4848 0.3525 0.057 Uiso 1 1 calc R . .
H44C H 0.8077 0.4449 0.2964 0.057 Uiso 1 1 calc R . .
C45 C 1.0876(4) 0.8317(4) 0.3753(2) 0.0443(13) Uani 1 1 d . . .
H45A H 1.0938 0.7702 0.3533 0.067 Uiso 1 1 calc R . .
H45B H 1.1125 0.8378 0.4141 0.067 Uiso 1 1 calc R . .
H45C H 1.1410 0.8921 0.3641 0.067 Uiso 1 1 calc R . .
C46 C 0.9405(5) 0.9114(4) 0.4055(2) 0.0460(14) Uani 1 1 d . . .
H46A H 1.0014 0.9765 0.4020 0.069 Uiso 1 1 calc R . .
H46B H 0.9514 0.9044 0.4432 0.069 Uiso 1 1 calc R . .
H46C H 0.8584 0.9100 0.3963 0.069 Uiso 1 1 calc R . .
C47 C 0.9942(5) 0.0295(4) 0.0676(2) 0.0362(11) Uani 1 1 d . . .
H47A H 0.9299 0.0140 0.0370 0.054 Uiso 1 1 calc R . .
H47B H 0.9579 0.0229 0.1012 0.054 Uiso 1 1 calc R . .
H47C H 1.0356 -0.0183 0.0599 0.054 Uiso 1 1 calc R . .
C48 C 1.0860(4) 0.1381(3) 0.07468(18) 0.0251(10) Uani 1 1 d . A .
H48 H 1.1253 0.1417 0.0407 0.030 Uiso 1 1 calc R . .
C51 C 0.5785(4) 0.7606(3) 0.47889(18) 0.0246(10) Uani 1 1 d . . .
C52 C 0.4922(4) 0.7873(4) 0.50570(18) 0.0299(10) Uani 1 1 d . . .
H52 H 0.4169 0.7359 0.5084 0.036 Uiso 1 1 calc R . .
C63 C 1.0546(5) 0.2494(4) -0.1315(2) 0.0416(13) Uani 1 1 d . A .
H63A H 1.0784 0.2545 -0.1677 0.062 Uiso 1 1 calc R . .
H63B H 1.0892 0.2059 -0.1166 0.062 Uiso 1 1 calc R . .
H63C H 1.0856 0.3177 -0.1069 0.062 Uiso 1 1 calc R . .
C64 C 0.8720(5) 0.0997(4) -0.1777(2) 0.0417(13) Uani 1 1 d . A .
H64A H 0.8966 0.1100 -0.2132 0.062 Uiso 1 1 calc R . .
H64B H 0.7828 0.0674 -0.1817 0.062 Uiso 1 1 calc R . .
H64C H 0.9081 0.0554 -0.1648 0.062 Uiso 1 1 calc R . .
C66 C 0.5384(5) 0.2619(4) 0.1146(2) 0.0398(12) Uani 1 1 d . . .
H66 H 0.4653 0.2037 0.1113 0.048 Uiso 1 1 calc R . .
C67 C 0.5418(5) 0.3593(4) 0.1363(2) 0.0486(14) Uani 1 1 d . . .
H67 H 0.4704 0.3673 0.1476 0.058 Uiso 1 1 calc R . .
C72 C 1.1857(5) 0.1661(4) 0.1227(2) 0.0465(14) Uani 1 1 d . . .
H72A H 1.2220 0.1144 0.1184 0.070 Uiso 1 1 calc R . .
H72B H 1.1506 0.1688 0.1569 0.070 Uiso 1 1 calc R . .
H72C H 1.2489 0.2330 0.1237 0.070 Uiso 1 1 calc R . .
C71 C 0.6569(4) -0.0662(3) 0.01992(16) 0.0201(9) Uani 1 1 d . A .
H71 H 0.6756 -0.0484 -0.0138 0.024 Uiso 1 1 calc R . .
C70 C 0.6847(3) 0.0103(3) 0.06733(16) 0.0181(8) Uani 1 1 d . . .
C69 C 0.6585(4) -0.0197(3) 0.11627(16) 0.0190(9) Uani 1 1 d . A .
C68 C 0.8066(4) 0.0920(4) 0.28660(18) 0.0348(11) Uani 1 1 d . . .
H68A H 0.8714 0.1582 0.2877 0.052 Uiso 1 1 calc R A .
H68B H 0.8356 0.0570 0.3106 0.052 Uiso 1 1 calc R . .
H68C H 0.7347 0.1028 0.2990 0.052 Uiso 1 1 calc R . .
C75 C 0.6250(5) 0.2148(4) 0.2408(2) 0.0401(12) Uani 1 1 d . . .
H75A H 0.6822 0.2661 0.2248 0.060 Uiso 1 1 calc R A .
H75B H 0.6650 0.2138 0.2758 0.060 Uiso 1 1 calc R . .
H75C H 0.5534 0.2318 0.2469 0.060 Uiso 1 1 calc R . .
C74 C 0.5087(4) -0.3125(3) 0.06905(19) 0.0281(10) Uani 1 1 d . . .
C73 C 0.5704(4) -0.1991(3) 0.06871(17) 0.0216(9) Uani 1 1 d . A .
C76 C 0.8628(6) 0.2719(5) -0.1586(3) 0.0628(19) Uani 1 1 d . A .
H76A H 0.8868 0.2785 -0.1947 0.094 Uiso 1 1 calc R . .
H76B H 0.8937 0.3396 -0.1334 0.094 Uiso 1 1 calc R . .
H76C H 0.7735 0.2419 -0.1620 0.094 Uiso 1 1 calc R . .
C77 C 0.7503(5) 0.4319(4) 0.1236(2) 0.0457(14) Uani 1 1 d . . .
H77 H 0.8232 0.4903 0.1269 0.055 Uiso 1 1 calc R . .
C78 C 0.6475(6) 0.4445(5) 0.1416(2) 0.0524(15) Uani 1 1 d . . .
H78 H 0.6498 0.5107 0.1573 0.063 Uiso 1 1 calc R . .
C97 C 0.6018(4) -0.1684(3) 0.02116(17) 0.0228(9) Uani 1 1 d . . .
H97 H 0.5851 -0.2191 -0.0119 0.027 Uiso 1 1 calc R A .
C91 C 0.7375(3) 0.1245(3) 0.06987(17) 0.0190(9) Uani 1 1 d . A .
C98 C 0.7832(4) 0.1508(3) 0.01749(18) 0.0221(9) Uani 1 1 d . . .
C82 C 0.9084(4) 0.1959(3) 0.01577(18) 0.0240(9) Uani 1 1 d . A .
C83 C 0.9504(4) 0.2108(3) -0.03393(18) 0.0262(10) Uani 1 1 d . . .
H83 H 1.0359 0.2388 -0.0346 0.031 Uiso 1 1 calc R A .
C84 C 0.8715(4) 0.1862(3) -0.08212(19) 0.0254(10) Uani 1 1 d . A .
C85 C 0.7467(4) 0.1464(4) -0.0781(2) 0.0317(11) Uani 1 1 d . . .
H85 H 0.6897 0.1313 -0.1098 0.038 Uiso 1 1 calc R A .
C86 C 0.7029(4) 0.1281(4) -0.03007(19) 0.0312(11) Uani 1 1 d . A .
H86 H 0.6173 0.0999 -0.0296 0.037 Uiso 1 1 calc R . .
C87 C 0.9163(4) 0.2028(4) -0.13642(19) 0.0309(11) Uani 1 1 d . . .
C92 C 0.4174(10) -0.3263(7) 0.1068(4) 0.0433(13) Uani 0.616(9) 1 d P A 1
H92A H 0.3514 -0.3076 0.0933 0.065 Uiso 0.616(9) 1 calc PR A 1
H92B H 0.4561 -0.2827 0.1432 0.065 Uiso 0.616(9) 1 calc PR A 1
H92C H 0.3839 -0.3980 0.1091 0.065 Uiso 0.616(9) 1 calc PR A 1
C79 C 0.4549(10) -0.3787(6) 0.0112(4) 0.0433(13) Uani 0.616(9) 1 d P A 1
H79A H 0.3947 -0.3563 -0.0049 0.065 Uiso 0.616(9) 1 calc PR A 1
H79B H 0.4151 -0.4504 0.0128 0.065 Uiso 0.616(9) 1 calc PR A 1
H79C H 0.5203 -0.3719 -0.0114 0.065 Uiso 0.616(9) 1 calc PR A 1
C80 C 0.6097(9) -0.3458(7) 0.0906(5) 0.0433(13) Uani 0.616(9) 1 d P A 1
H80A H 0.5754 -0.4196 0.0881 0.065 Uiso 0.616(9) 1 calc PR A 1
H80B H 0.6413 -0.3092 0.1289 0.065 Uiso 0.616(9) 1 calc PR A 1
H80C H 0.6761 -0.3296 0.0685 0.065 Uiso 0.616(9) 1 calc PR A 1
I3 I 1.0096(6) 0.3292(4) 0.2262(3) 0.0660(11) Uani 0.381(15) 1 d P A 1
Pd91 Pd 0.8595(6) 0.2025(5) 0.1361(3) 0.0374(11) Uani 0.381(15) 1 d P A 1
P3 P 1.00566(10) 0.22812(9) 0.08173(5) 0.0274(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C91 2.130(5) . ?
Pd1 P3 2.284(3) . ?
Pd1 P4 2.293(3) . ?
Pd1 I1 2.681(4) . ?
P1 C12 1.826(4) . ?
P1 C31 1.837(4) . ?
P1 C32 1.851(4) . ?
P1 Pd 2.3282(10) . ?
O1 C58 1.378(5) . ?
O1 C91 1.466(5) . ?
C62 C60 1.539(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C65 C58 1.386(7) . ?
C65 C77 1.389(7) . ?
C65 H65 0.9500 . ?
C60 C61 1.533(7) . ?
C60 P3 1.833(5) . ?
C60 H60 1.0000 . ?
C59 C68 1.525(6) . ?
C59 C39 1.525(6) . ?
C59 P4 1.851(5) . ?
C59 H59 1.0000 . ?
C58 C66 1.392(7) . ?
C57 C40 1.533(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 C51 1.383(6) . ?
C56 C55 1.395(6) . ?
C56 H56 0.9500 . ?
C55 C54 1.377(7) . ?
C55 H55 0.9500 . ?
C54 C53 1.380(7) . ?
C54 H54 0.9500 . ?
C53 C52 1.385(7) . ?
C53 H53 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
I Pd 2.6746(4) . ?
O C51 1.378(5) . ?
O C 1.477(5) . ?
Pd C 2.089(4) . ?
Pd P2 2.2741(11) . ?
P2 C22 1.824(4) . ?
P2 C41 1.849(5) . ?
P2 C42 1.853(5) . ?
P4 C69 1.836(4) . ?
P4 C40 1.850(4) . ?
P4 Pd91 2.378(7) . ?
C10 C18 1.522(6) . ?
C10 C19 1.527(6) . ?
C10 C17 1.531(7) . ?
C10 C14 1.543(6) . ?
C11 C16 1.387(6) . ?
C11 C12 1.409(5) . ?
C11 C 1.518(5) . ?
C C21 1.528(5) . ?
C12 C13 1.392(6) . ?
C13 C14 1.406(6) . ?
C13 H13 0.9500 . ?
C16 C15 1.393(6) . ?
C16 H16 0.9500 . ?
C15 C14 1.378(6) . ?
C15 H15 0.9500 . ?
C20 C27 1.523(6) . ?
C20 C29 1.529(6) . ?
C20 C28 1.531(6) . ?
C20 C24 1.536(6) . ?
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 . ?
C21 C26 1.391(6) . ?
C21 C22 1.395(6) . ?
C22 C23 1.389(6) . ?
C23 C24 1.390(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(6) . ?
C25 C26 1.380(6) . ?
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 . ?
C30 C69 1.389(6) . ?
C30 C73 1.392(6) . ?
C30 H30 0.9500 . ?
C31 C34 1.528(6) . ?
C31 C33 1.530(6) . ?
C31 H31 1.0000 . ?
C32 C35 1.527(6) . ?
C32 C36 1.530(6) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C81 C74 1.573(18) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C90 C74 1.463(16) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C99 C74 1.568(16) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C40 C75 1.535(6) . ?
C40 H40 1.0000 . ?
C41 C43 1.521(7) . ?
C41 C44 1.525(7) . ?
C41 H41 1.0000 . ?
C42 C46 1.514(7) . ?
C42 C45 1.519(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 . ?
C47 C48 1.518(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C72 1.521(6) . ?
C48 P3 1.860(4) . ?
C48 H48 1.0000 . ?
C51 C52 1.387(6) . ?
C52 H52 0.9500 . ?
C63 C87 1.519(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C87 1.528(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 C67 1.389(7) . ?
C66 H66 0.9500 . ?
C67 C78 1.380(8) . ?
C67 H67 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71 C70 1.386(5) . ?
C71 C97 1.389(6) . ?
C71 H71 0.9500 . ?
C70 C69 1.400(6) . ?
C70 C91 1.524(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74 C92 1.471(12) . ?
C74 C79 1.530(10) . ?
C74 C73 1.534(6) . ?
C74 C80 1.550(11) . ?
C73 C97 1.383(6) . ?
C76 C87 1.531(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.388(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C97 H97 0.9500 . ?
C91 C98 1.521(6) . ?
C91 Pd91 1.983(9) . ?
C98 C86 1.389(6) . ?
C98 C82 1.398(6) . ?
C82 C83 1.402(6) . ?
C82 P3 1.838(5) . ?
C83 C84 1.387(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.401(6) . ?
C84 C87 1.529(6) . ?
C85 C86 1.380(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
I3 Pd91 2.678(7) . ?
Pd91 P3 2.248(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C91 Pd1 P3 83.96(15) . . ?
C91 Pd1 P4 81.64(16) . . ?
P3 Pd1 P4 151.40(16) . . ?
C91 Pd1 I1 167.44(16) . . ?
P3 Pd1 I1 97.12(13) . . ?
P4 Pd1 I1 102.27(12) . . ?
C12 P1 C31 104.42(19) . . ?
C12 P1 C32 106.14(18) . . ?
C31 P1 C32 105.78(19) . . ?
C12 P1 Pd 94.94(13) . . ?
C31 P1 Pd 119.81(14) . . ?
C32 P1 Pd 122.58(14) . . ?
C58 O1 C91 121.0(3) . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C65 C77 119.2(5) . . ?
C58 C65 H65 120.4 . . ?
C77 C65 H65 120.4 . . ?
C61 C60 C62 111.4(4) . . ?
C61 C60 P3 116.6(3) . . ?
C62 C60 P3 109.7(4) . . ?
C61 C60 H60 106.1 . . ?
C62 C60 H60 106.1 . . ?
P3 C60 H60 106.1 . . ?
C68 C59 C39 110.6(4) . . ?
C68 C59 P4 114.0(3) . . ?
C39 C59 P4 110.6(3) . . ?
C68 C59 H59 107.1 . . ?
C39 C59 H59 107.1 . . ?
P4 C59 H59 107.1 . . ?
O1 C58 C65 125.1(4) . . ?
O1 C58 C66 114.6(4) . . ?
C65 C58 C66 120.2(4) . . ?
C40 C57 H57A 109.5 . . ?
C40 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C40 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C56 C55 119.5(4) . . ?
C51 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C54 C55 C56 120.9(5) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C54 C53 119.1(5) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C53 C52 120.8(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 O C 121.8(3) . . ?
C Pd P2 85.27(11) . . ?
C Pd P1 81.33(11) . . ?
P2 Pd P1 157.20(4) . . ?
C Pd I 175.82(11) . . ?
P2 Pd I 93.57(3) . . ?
P1 Pd I 101.02(3) . . ?
C22 P2 C41 103.7(2) . . ?
C22 P2 C42 110.6(2) . . ?
C41 P2 C42 105.2(2) . . ?
C22 P2 Pd 102.73(13) . . ?
C41 P2 Pd 115.15(16) . . ?
C42 P2 Pd 118.54(16) . . ?
C69 P4 C40 106.09(19) . . ?
C69 P4 C59 103.16(19) . . ?
C40 P4 C59 107.3(2) . . ?
C69 P4 Pd1 97.42(15) . . ?
C40 P4 Pd1 124.42(16) . . ?
C59 P4 Pd1 115.32(16) . . ?
C69 P4 Pd91 95.9(2) . . ?
C40 P4 Pd91 120.5(2) . . ?
C59 P4 Pd91 120.6(3) . . ?
C18 C10 C19 108.7(4) . . ?
C18 C10 C17 109.0(4) . . ?
C19 C10 C17 109.1(4) . . ?
C18 C10 C14 112.0(4) . . ?
C19 C10 C14 108.9(4) . . ?
C17 C10 C14 109.1(4) . . ?
C16 C11 C12 117.6(4) . . ?
C16 C11 C 124.8(4) . . ?
C12 C11 C 117.6(3) . . ?
O C C11 101.7(3) . . ?
O C C21 108.1(3) . . ?
C11 C C21 114.8(3) . . ?
O C Pd 111.3(2) . . ?
C11 C Pd 105.3(3) . . ?
C21 C Pd 114.8(3) . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 P1 125.0(3) . . ?
C11 C12 P1 113.9(3) . . ?
C12 C13 C14 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C11 C16 C15 121.2(4) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C14 C15 C16 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C14 C13 116.8(4) . . ?
C15 C14 C10 123.2(4) . . ?
C13 C14 C10 119.9(4) . . ?
C27 C20 C29 107.5(4) . . ?
C27 C20 C28 109.0(4) . . ?
C29 C20 C28 109.4(4) . . ?
C27 C20 C24 112.4(3) . . ?
C29 C20 C24 110.4(3) . . ?
C28 C20 C24 108.1(3) . . ?
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 . . ?
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 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 . . ?
C26 C21 C22 118.1(4) . . ?
C26 C21 C 120.9(4) . . ?
C22 C21 C 121.0(3) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 P2 125.3(3) . . ?
C21 C22 P2 114.4(3) . . ?
C22 C23 C24 122.3(4) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 116.4(4) . . ?
C23 C24 C20 120.2(4) . . ?
C25 C24 C20 123.3(4) . . ?
C26 C25 C24 122.0(4) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
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 . . ?
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 . . ?
C69 C30 C73 121.8(4) . . ?
C69 C30 H30 119.1 . . ?
C73 C30 H30 119.1 . . ?
C34 C31 C33 110.6(4) . . ?
C34 C31 P1 113.1(3) . . ?
C33 C31 P1 110.7(3) . . ?
C34 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
P1 C31 H31 107.4 . . ?
C35 C32 C36 114.0(4) . . ?
C35 C32 P1 113.4(3) . . ?
C36 C32 P1 111.7(3) . . ?
C35 C32 H32 105.6 . . ?
C36 C32 H32 105.6 . . ?
P1 C32 H32 105.6 . . ?
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 . . ?
C74 C81 H81A 109.5 . . ?
C74 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C74 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C74 C90 H90A 109.5 . . ?
C74 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C74 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C74 C99 H99A 109.5 . . ?
C74 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C74 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 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 . . ?
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 . . ?
C59 C39 H39A 109.5 . . ?
C59 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C59 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 . . ?
C57 C40 C75 112.4(4) . . ?
C57 C40 P4 113.7(3) . . ?
C75 C40 P4 110.8(3) . . ?
C57 C40 H40 106.5 . . ?
C75 C40 H40 106.5 . . ?
P4 C40 H40 106.5 . . ?
C43 C41 C44 110.7(4) . . ?
C43 C41 P2 113.5(4) . . ?
C44 C41 P2 110.2(3) . . ?
C43 C41 H41 107.4 . . ?
C44 C41 H41 107.4 . . ?
P2 C41 H41 107.4 . . ?
C46 C42 C45 110.7(4) . . ?
C46 C42 P2 111.6(3) . . ?
C45 C42 P2 116.8(4) . . ?
C46 C42 H42 105.6 . . ?
C45 C42 H42 105.6 . . ?
P2 C42 H42 105.6 . . ?
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 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 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C72 111.0(4) . . ?
C47 C48 P3 109.8(3) . . ?
C72 C48 P3 112.3(3) . . ?
C47 C48 H48 107.9 . . ?
C72 C48 H48 107.9 . . ?
P3 C48 H48 107.9 . . ?
O C51 C56 125.2(4) . . ?
O C51 C52 115.0(4) . . ?
C56 C51 C52 119.8(4) . . ?
C53 C52 C51 119.9(5) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C87 C63 H63A 109.5 . . ?
C87 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C87 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C87 C64 H64A 109.5 . . ?
C87 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C87 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C66 C58 119.5(5) . . ?
C67 C66 H66 120.3 . . ?
C58 C66 H66 120.3 . . ?
C78 C67 C66 120.9(5) . . ?
C78 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C48 C72 H72A 109.5 . . ?
C48 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C48 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C71 C97 120.7(4) . . ?
C70 C71 H71 119.6 . . ?
C97 C71 H71 119.6 . . ?
C71 C70 C69 117.6(4) . . ?
C71 C70 C91 124.9(4) . . ?
C69 C70 C91 117.5(3) . . ?
C30 C69 C70 120.7(4) . . ?
C30 C69 P4 124.6(3) . . ?
C70 C69 P4 114.4(3) . . ?
C59 C68 H68A 109.5 . . ?
C59 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C59 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C40 C75 H75A 109.5 . . ?
C40 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C40 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C90 C74 C92 125.8(8) . . ?
C90 C74 C79 79.6(8) . . ?
C92 C74 C79 112.5(6) . . ?
C90 C74 C73 113.1(6) . . ?
C92 C74 C73 110.4(5) . . ?
C79 C74 C73 111.4(5) . . ?
C92 C74 C80 108.2(6) . . ?
C79 C74 C80 107.1(6) . . ?
C73 C74 C80 106.9(4) . . ?
C90 C74 C99 109.0(9) . . ?
C92 C74 C99 84.8(7) . . ?
C73 C74 C99 109.3(6) . . ?
C80 C74 C99 133.8(7) . . ?
C90 C74 C81 107.9(9) . . ?
C79 C74 C81 126.8(8) . . ?
C73 C74 C81 112.8(7) . . ?
C80 C74 C81 86.7(8) . . ?
C99 C74 C81 104.3(9) . . ?
C97 C73 C30 116.7(4) . . ?
C97 C73 C74 121.6(4) . . ?
C30 C73 C74 121.8(4) . . ?
C87 C76 H76A 109.5 . . ?
C87 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C87 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C65 121.1(5) . . ?
C78 C77 H77 119.5 . . ?
C65 C77 H77 119.5 . . ?
C67 C78 C77 119.0(5) . . ?
C67 C78 H78 120.5 . . ?
C77 C78 H78 120.5 . . ?
C73 C97 C71 122.4(4) . . ?
C73 C97 H97 118.8 . . ?
C71 C97 H97 118.8 . . ?
O1 C91 C98 110.1(3) . . ?
O1 C91 C70 101.0(3) . . ?
C98 C91 C70 114.0(3) . . ?
O1 C91 Pd91 105.9(3) . . ?
C98 C91 Pd91 112.9(3) . . ?
C70 C91 Pd91 111.9(4) . . ?
O1 C91 Pd1 108.4(3) . . ?
C98 C91 Pd1 115.2(3) . . ?
C70 C91 Pd1 107.1(3) . . ?
C86 C98 C82 118.3(4) . . ?
C86 C98 C91 121.3(4) . . ?
C82 C98 C91 120.3(4) . . ?
C98 C82 C83 120.0(4) . . ?
C98 C82 P3 114.5(3) . . ?
C83 C82 P3 125.4(3) . . ?
C84 C83 C82 122.3(4) . . ?
C84 C83 H83 118.8 . . ?
C82 C83 H83 118.8 . . ?
C83 C84 C85 115.9(4) . . ?
C83 C84 C87 122.7(4) . . ?
C85 C84 C87 121.4(4) . . ?
C86 C85 C84 123.0(4) . . ?
C86 C85 H85 118.5 . . ?
C84 C85 H85 118.5 . . ?
C85 C86 C98 120.3(4) . . ?
C85 C86 H86 119.8 . . ?
C98 C86 H86 119.8 . . ?
C63 C87 C64 107.5(4) . . ?
C63 C87 C84 112.9(4) . . ?
C64 C87 C84 108.9(4) . . ?
C63 C87 C76 109.4(4) . . ?
C64 C87 C76 108.5(5) . . ?
C84 C87 C76 109.6(4) . . ?
C74 C92 H92A 109.5 . . ?
C74 C92 H92B 109.5 . . ?
C74 C92 H92C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
C91 Pd91 P3 88.4(3) . . ?
C91 Pd91 P4 82.6(2) . . ?
P3 Pd91 P4 146.9(3) . . ?
C91 Pd91 I3 171.3(3) . . ?
P3 Pd91 I3 94.6(2) . . ?
P4 Pd91 I3 99.1(2) . . ?
C60 P3 C82 109.6(2) . . ?
C60 P3 C48 104.4(2) . . ?
C82 P3 C48 105.92(19) . . ?
C60 P3 Pd91 120.6(2) . . ?
C82 P3 Pd91 98.6(3) . . ?
C48 P3 Pd91 116.6(3) . . ?
C60 P3 Pd1 121.16(19) . . ?
C82 P3 Pd1 103.27(16) . . ?
C48 P3 Pd1 111.62(16) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.446
_refine_diff_density_min         -2.064
_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_pc29
_database_code_depnum_ccdc_archive 'CCDC 1404575'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-09-25 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 H72 B F24 I P3 Pd'
_chemical_formula_weight         1682.28

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'
I I -0.4742 1.8119 '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)

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

_cell_length_a                   10.0901(7)
_cell_length_b                   23.7955(17)
_cell_length_c                   31.205(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.532(2)
_cell_angle_gamma                90.00
_cell_volume                     7492.0(9)
_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          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3380
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_T_max  0.9106
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            134462
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             25436
_reflns_number_gt                24104
_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)+(0.0931P)²+46.0725P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.347(17)
_refine_ls_number_reflns         25436
_refine_ls_number_parameters     1563
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1651
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_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 0.50136(5) 0.54672(2) 0.774048(16) 0.01688(12) Uani 1 1 d . . .
F1 F -0.0776(11) 0.2811(4) 0.2619(2) 0.102(3) Uani 1 1 d . . .
B1 B 0.0748(8) 0.3330(3) 0.4526(3) 0.0179(16) Uani 1 1 d . . .
C C 0.2946(7) 0.5378(3) 0.7637(2) 0.0180(15) Uani 1 1 d . . .
I I 0.75789(5) 0.55439(3) 0.789346(19) 0.04112(16) Uani 1 1 d . . .
F9 F 0.3761(5) 0.5606(2) 0.47363(16) 0.0385(12) Uani 1 1 d . . .
F8 F 0.4161(6) 0.5079(2) 0.42037(16) 0.0427(13) Uani 1 1 d . . .
F7 F 0.2233(5) 0.5409(2) 0.4276(2) 0.0519(16) Uani 1 1 d . . .
F6 F 0.4509(9) 0.3632(3) 0.3399(2) 0.077(2) Uani 1 1 d . . .
F5 F 0.3276(9) 0.4218(3) 0.3065(3) 0.090(3) Uani 1 1 d . . .
F4 F 0.3733(9) 0.3479(3) 0.2786(2) 0.084(3) Uani 1 1 d . . .
F3 F -0.2154(11) 0.3256(4) 0.3026(3) 0.110(4) Uani 1 1 d . . .
P1 P 0.48522(18) 0.46738(8) 0.81371(6) 0.0210(4) Uani 1 1 d . . .
F11 F 0.4356(9) 0.3544(3) 0.5823(2) 0.077(2) Uani 1 1 d . . .
C11 C 0.2366(7) 0.4837(3) 0.7826(2) 0.0187(15) Uani 1 1 d . . .
P2 P 0.49601(17) 0.60997(8) 0.71715(5) 0.0178(4) Uani 1 1 d . . .
F12 F 0.2630(8) 0.3869(4) 0.60801(18) 0.082(3) Uani 1 1 d . . .
C21 C 0.2649(6) 0.5481(4) 0.7161(2) 0.0198(14) Uani 1 1 d . . .
P3 P 0.22002(19) 0.59646(8) 0.79439(6) 0.0213(4) Uani 1 1 d . . .
F13 F 0.4280(8) 0.4422(2) 0.59633(19) 0.065(2) Uani 1 1 d . . .
C13 C 0.1231(8) 0.5735(4) 0.8390(3) 0.0301(18) Uani 1 1 d . . .
H13A H 0.1113 0.6048 0.8590 0.045 Uiso 1 1 calc R . .
H13B H 0.1688 0.5425 0.8536 0.045 Uiso 1 1 calc R . .
H13C H 0.0362 0.5606 0.8287 0.045 Uiso 1 1 calc R . .
F14 F 0.0294(6) 0.1216(3) 0.57180(17) 0.0519(8) Uani 1 1 d . . .
C14 C 0.3357(9) 0.6430(4) 0.8196(3) 0.041(2) Uani 1 1 d . . .
H14A H 0.4030 0.6543 0.7988 0.061 Uiso 1 1 calc R . .
H14B H 0.3786 0.6238 0.8438 0.061 Uiso 1 1 calc R . .
H14C H 0.2890 0.6764 0.8299 0.061 Uiso 1 1 calc R . .
C15 C 0.1118(10) 0.6374(4) 0.7614(3) 0.042(2) Uani 1 1 d . . .
H15A H 0.1625 0.6544 0.7381 0.063 Uiso 1 1 calc R . .
H15B H 0.0712 0.6670 0.7787 0.063 Uiso 1 1 calc R . .
H15C H 0.0424 0.6132 0.7493 0.063 Uiso 1 1 calc R . .
F15 F -0.0096(6) 0.2052(3) 0.59252(18) 0.0519(8) Uani 1 1 d . . .
C200 C 0.0386(7) 0.2480(3) 0.5066(2) 0.0185(15) Uani 1 1 d . . .
H200 H -0.0291 0.2696 0.5196 0.022 Uiso 1 1 calc R . .
F16 F -0.1381(6) 0.1662(3) 0.54849(18) 0.0519(8) Uani 1 1 d . . .
C16 C 0.832(2) 0.3769(8) 0.1912(5) 0.1045(10) Uani 1 1 d . . .
H16 H 0.8207 0.3814 0.2212 0.125 Uiso 1 1 calc R . .
C017 C 0.2063(6) 0.2371(3) 0.4543(2) 0.0127(13) Uani 1 1 d . . .
H017 H 0.2557 0.2514 0.4309 0.015 Uiso 1 1 calc R . .
F17 F 0.4248(5) 0.1282(2) 0.47884(15) 0.0392(13) Uani 1 1 d . . .
C17 C 0.961(2) 0.3891(8) 0.1282(5) 0.1045(10) Uani 1 1 d . . .
H17 H 1.0412 0.4022 0.1161 0.125 Uiso 1 1 calc R . .
C018 C -0.3405(8) 0.3879(3) 0.4783(3) 0.0307(19) Uani 1 1 d . . .
H018 H -0.4293 0.4000 0.4822 0.037 Uiso 1 1 calc R . .
F18 F 0.2865(5) 0.10304(18) 0.43066(15) 0.0327(11) Uani 1 1 d . . .
C18 C 0.757(2) 0.3442(8) 0.1214(5) 0.1045(10) Uani 1 1 d . . .
H18 H 0.6900 0.3262 0.1046 0.125 Uiso 1 1 calc R . .
F19 F 0.4076(4) 0.17413(19) 0.41981(14) 0.0272(10) Uani 1 1 d . . .
C201 C 0.1657(7) 0.1619(3) 0.5044(2) 0.0174(14) Uani 1 1 d . . .
H201 H 0.1853 0.1255 0.5153 0.021 Uiso 1 1 calc R . .
C202 C -0.1860(8) 0.3161(3) 0.4585(2) 0.0228(16) Uani 1 1 d . . .
H202 H -0.1703 0.2783 0.4500 0.027 Uiso 1 1 calc R . .
C203 C -0.0774(7) 0.3521(3) 0.4634(3) 0.0224(9) Uani 1 1 d . . .
P21 P 0.52338(19) 0.61029(9) 0.20625(6) 0.0223(4) Uani 1 1 d . . .
F21 F -0.4033(8) 0.2438(3) 0.4749(3) 0.0985(17) Uani 1 1 d . . .
F20 F -0.4237(8) 0.2752(3) 0.4156(4) 0.0985(17) Uani 1 1 d . . .
C12 C 0.2672(6) 0.6395(3) 0.2217(2) 0.0163(13) Uani 1 1 d . . .
P22 P 0.50335(18) 0.69345(8) 0.33694(6) 0.0193(4) Uani 1 1 d . . .
F22 F -0.5376(8) 0.3137(3) 0.4572(4) 0.0985(17) Uani 1 1 d . . .
C22 C 0.2827(7) 0.7085(3) 0.2869(2) 0.0189(15) Uani 1 1 d . . .
P23 P 0.24672(17) 0.59392(8) 0.30059(6) 0.0178(4) Uani 1 1 d . . .
C23 C 0.1458(8) 0.5454(4) 0.2700(3) 0.0291(17) Uani 1 1 d . . .
H23A H 0.0571 0.5613 0.2657 0.044 Uiso 1 1 calc R . .
H23B H 0.1389 0.5097 0.2855 0.044 Uiso 1 1 calc R . .
H23C H 0.1866 0.5387 0.2421 0.044 Uiso 1 1 calc R . .
C24 C 0.3670(7) 0.5498(4) 0.3254(3) 0.0281(16) Uani 1 1 d . . .
H24A H 0.3227 0.5233 0.3446 0.042 Uiso 1 1 calc R . .
H24B H 0.4295 0.5728 0.3420 0.042 Uiso 1 1 calc R . .
H24C H 0.4151 0.5290 0.3034 0.042 Uiso 1 1 calc R . .
F24 F -0.1708(10) 0.5170(3) 0.4935(4) 0.1043(19) Uani 1 1 d . . .
C25 C 0.1428(7) 0.6209(4) 0.3409(2) 0.0244(16) Uani 1 1 d . . .
H25A H 0.0812 0.6482 0.3283 0.037 Uiso 1 1 calc R . .
H25B H 0.1970 0.6393 0.3630 0.037 Uiso 1 1 calc R . .
H25C H 0.0926 0.5900 0.3538 0.037 Uiso 1 1 calc R . .
F25 F -0.3654(10) 0.5056(3) 0.4810(4) 0.1043(19) Uani 1 1 d . . .
C27 C 0.3375(7) 0.4596(3) 0.5150(2) 0.0221(16) Uani 1 1 d . . .
H27 H 0.3945 0.4865 0.5281 0.027 Uiso 1 1 calc R . .
F27 F 1.1441(6) 0.1708(2) 0.0198(3) 0.067(2) Uani 1 1 d . . .
C26 C 0.2065(7) 0.4292(3) 0.4554(2) 0.0212(15) Uani 1 1 d . . .
H26 H 0.1708 0.4369 0.4278 0.025 Uiso 1 1 calc R . .
F26 F -0.3219(10) 0.4808(3) 0.5375(4) 0.1043(19) Uani 1 1 d . . .
C204 C -0.3123(8) 0.3325(3) 0.4652(3) 0.0267(17) Uani 1 1 d . . .
F28 F 1.3481(7) 0.1863(3) 0.0227(4) 0.100(3) Uani 1 1 d . . .
C28 C 0.2281(8) 0.3694(3) 0.5165(2) 0.0235(16) Uani 1 1 d . . .
H28 H 0.2115 0.3352 0.5310 0.028 Uiso 1 1 calc R . .
Pd2 Pd 0.52536(5) 0.63981(2) 0.275212(15) 0.01621(12) Uani 1 1 d . . .
F2 F -0.1595(9) 0.2409(3) 0.3169(2) 0.087(3) Uani 1 1 d . . .
B2 B 0.8942(8) 0.3584(4) 0.0495(3) 0.0192(17) Uani 1 1 d . . .
C2 C 0.3172(6) 0.6507(3) 0.2671(2) 0.0161(14) Uani 1 1 d . . .
I2 I 0.78300(5) 0.62284(3) 0.282975(18) 0.04385(18) Uani 1 1 d . . .
F29 F 1.2309(10) 0.2022(3) -0.0368(3) 0.087(3) Uani 1 1 d . . .
C205 C -0.2376(7) 0.4234(3) 0.4851(3) 0.0224(9) Uani 1 1 d . . .
C206 C -0.1058(8) 0.4064(3) 0.4772(3) 0.0224(9) Uani 1 1 d . . .
H206 H -0.0355 0.4325 0.4813 0.027 Uiso 1 1 calc R . .
F30 F 0.7813(7) 0.1472(3) 0.0741(3) 0.072(2) Uani 1 1 d . . .
C31 C 0.4976(9) 0.6873(4) 0.7244(3) 0.0317(19) Uani 1 1 d . . .
H31 H 0.4128 0.6966 0.7392 0.038 Uiso 1 1 calc R . .
F31 F 0.5848(8) 0.1695(3) 0.0844(2) 0.071(2) Uani 1 1 d . . .
C32 C 0.6050(9) 0.7067(4) 0.7539(3) 0.036(2) Uani 1 1 d . . .
H32A H 0.6912 0.7001 0.7406 0.054 Uiso 1 1 calc R . .
H32B H 0.6003 0.6858 0.7809 0.054 Uiso 1 1 calc R . .
H32C H 0.5942 0.7469 0.7595 0.054 Uiso 1 1 calc R . .
F32 F 0.6340(8) 0.1230(3) 0.0288(2) 0.069(2) Uani 1 1 d . . .
C33 C 0.4955(10) 0.7214(4) 0.6823(3) 0.041(2) Uani 1 1 d . . .
H33A H 0.4202 0.7094 0.6645 0.061 Uiso 1 1 calc R . .
H33B H 0.5782 0.7151 0.6668 0.061 Uiso 1 1 calc R . .
H33C H 0.4867 0.7615 0.6890 0.061 Uiso 1 1 calc R . .
F33 F 0.5730(6) 0.5219(2) 0.0738(2) 0.0532(16) Uani 1 1 d . . .
C34 C 0.6078(8) 0.5957(3) 0.6726(2) 0.0266(17) Uani 1 1 d . . .
H34 H 0.5678 0.6146 0.6469 0.032 Uiso 1 1 calc R . .
F34 F 0.6506(9) 0.5912(3) 0.0404(3) 0.089(3) Uani 1 1 d . . .
C207 C 0.2134(9) 0.3460(3) 0.3802(2) 0.0275(10) Uani 1 1 d . . .
H207 H 0.2863 0.3585 0.3972 0.033 Uiso 1 1 calc R . .
F36 F 0.9516(10) 0.5555(5) -0.0813(3) 0.1045(10) Uani 1 1 d . . .
C36 C 0.7487(8) 0.6191(4) 0.6771(3) 0.037(2) Uani 1 1 d . . .
H36A H 0.7929 0.6175 0.6493 0.056 Uiso 1 1 calc R . .
H36B H 0.7985 0.5965 0.6981 0.056 Uiso 1 1 calc R . .
H36C H 0.7447 0.6582 0.6869 0.056 Uiso 1 1 calc R . .
C35 C 0.6111(9) 0.5329(4) 0.6622(3) 0.035(2) Uani 1 1 d . . .
H35A H 0.5209 0.5177 0.6630 0.052 Uiso 1 1 calc R . .
H35B H 0.6666 0.5134 0.6834 0.052 Uiso 1 1 calc R . .
H35C H 0.6480 0.5274 0.6336 0.052 Uiso 1 1 calc R . .
F35 F 0.5142(7) 0.5330(4) 0.0099(2) 0.080(2) Uani 1 1 d . . .
C37 C 0.5154(8) 0.4619(4) 0.8717(2) 0.0327(19) Uani 1 1 d . . .
H37 H 0.4782 0.4252 0.8816 0.039 Uiso 1 1 calc R . .
F37 F 1.1182(11) 0.5200(5) -0.0513(3) 0.1045(10) Uani 1 1 d . . .
C38 C 0.4463(12) 0.5074(6) 0.8950(3) 0.059(3) Uani 1 1 d . . .
H38A H 0.4933 0.5430 0.8906 0.089 Uiso 1 1 calc R . .
H38B H 0.4446 0.4986 0.9256 0.089 Uiso 1 1 calc R . .
H38C H 0.3553 0.5108 0.8840 0.089 Uiso 1 1 calc R . .
F38 F 0.9979(9) 0.4762(4) -0.0947(2) 0.088(3) Uani 1 1 d . . .
C39 C 0.6639(9) 0.4630(5) 0.8836(3) 0.043(2) Uani 1 1 d . . .
H39A H 0.7110 0.4349 0.8665 0.064 Uiso 1 1 calc R . .
H39B H 0.6752 0.4543 0.9141 0.064 Uiso 1 1 calc R . .
H39C H 0.7001 0.5004 0.8777 0.064 Uiso 1 1 calc R . .
F39 F 1.5006(9) 0.3742(5) 0.0627(5) 0.154(3) Uani 1 1 d . . .
C208 C 0.867(2) 0.3634(8) 0.1018(5) 0.1045(10) Uani 1 1 d . . .
C209 C -0.4205(16) 0.2935(7) 0.4584(7) 0.0985(17) Uani 1 1 d . . .
C120 C 0.738(2) 0.3500(8) 0.1652(5) 0.1045(10) Uani 1 1 d . . .
C121 C 1.0461(9) 0.3366(3) 0.0413(3) 0.0300(19) Uani 1 1 d . . .
C40 C 0.5805(8) 0.4115(3) 0.7875(3) 0.0304(18) Uani 1 1 d . . .
H40 H 0.6764 0.4216 0.7902 0.037 Uiso 1 1 calc R . .
F40 F 1.3669(9) 0.4345(5) 0.0766(5) 0.154(3) Uani 1 1 d . . .
C122 C 1.2099(9) 0.2647(4) 0.0228(4) 0.045(2) Uani 1 1 d . . .
C42 C 0.5471(12) 0.4099(4) 0.7410(3) 0.050(3) Uani 1 1 d . . .
H42A H 0.5201 0.3757 0.7280 0.060 Uiso 1 1 calc R . .
H42B H 0.5528 0.4432 0.7243 0.060 Uiso 1 1 calc R . .
C41 C 0.5634(10) 0.3520(4) 0.8074(3) 0.039(2) Uani 1 1 d . . .
H41A H 0.4748 0.3376 0.8005 0.058 Uiso 1 1 calc R . .
H41B H 0.5742 0.3543 0.8386 0.058 Uiso 1 1 calc R . .
H41C H 0.6304 0.3266 0.7958 0.058 Uiso 1 1 calc R . .
F41 F 1.4281(10) 0.4167(5) 0.0159(6) 0.154(3) Uani 1 1 d . . .
C44 C 0.2564(8) 0.4017(3) 0.8283(3) 0.0304(19) Uani 1 1 d . . .
H44 H 0.3114 0.3790 0.8461 0.037 Uiso 1 1 calc R . .
F44 F 1.1573(12) 0.3929(5) 0.2003(3) 0.1045(10) Uani 1 1 d . . .
F43 F 1.0954(11) 0.4664(4) 0.1839(3) 0.1045(10) Uani 1 1 d . . .
C45 C 0.1263(8) 0.3882(3) 0.8243(3) 0.0273(17) Uani 1 1 d . . .
F45 F 1.0249(11) 0.4270(4) 0.2382(3) 0.1045(10) Uani 1 1 d . . .
C46 C 0.0466(8) 0.4254(3) 0.7991(2) 0.0266(17) Uani 1 1 d . . .
H46 H -0.0456 0.4183 0.7958 0.032 Uiso 1 1 calc R . .
F46 F 0.5749(11) 0.2767(4) 0.1677(3) 0.1045(10) Uani 1 1 d . . .
C123 C -0.0126(9) 0.3114(3) 0.3738(2) 0.0275(10) Uani 1 1 d . . .
H213 H -0.0955 0.3016 0.3859 0.033 Uiso 1 1 calc R . .
C47 C 0.1018(8) 0.4711(4) 0.7795(2) 0.0275(17) Uani 1 1 d . . .
H47 H 0.0460 0.4953 0.7632 0.033 Uiso 1 1 calc R . .
F47 F 0.5149(12) 0.3454(4) 0.1693(3) 0.1045(10) Uani 1 1 d . . .
C48 C 0.0682(9) 0.3361(4) 0.8455(4) 0.046(3) Uani 1 1 d . . .
C49 C 0.0997(14) 0.2861(5) 0.8136(5) 0.074(2) Uani 1 1 d . . .
H49A H 0.0309 0.2572 0.8159 0.111 Uiso 1 1 calc R . .
H49B H 0.1861 0.2697 0.8210 0.111 Uiso 1 1 calc R . .
H49C H 0.1017 0.3004 0.7842 0.111 Uiso 1 1 calc R . .
C124 C 1.2851(10) 0.3543(5) 0.0424(5) 0.060(4) Uani 1 1 d . . .
C50 C 0.1361(14) 0.3224(5) 0.8884(5) 0.074(2) Uani 1 1 d . . .
H50A H 0.2282 0.3114 0.8834 0.111 Uiso 1 1 calc R . .
H50B H 0.0890 0.2915 0.9023 0.111 Uiso 1 1 calc R . .
H50C H 0.1343 0.3557 0.9069 0.111 Uiso 1 1 calc R . .
C51 C -0.0818(13) 0.3399(5) 0.8492(5) 0.074(2) Uani 1 1 d . . .
H51A H -0.1071 0.3787 0.8559 0.111 Uiso 1 1 calc R . .
H51B H -0.1118 0.3149 0.8721 0.111 Uiso 1 1 calc R . .
H51C H -0.1231 0.3286 0.8220 0.111 Uiso 1 1 calc R . .
C53 C 0.2997(7) 0.6063(3) 0.6531(2) 0.0213(15) Uani 1 1 d . . .
H53 H 0.3476 0.6355 0.6393 0.026 Uiso 1 1 calc R . .
C54 C 0.1922(7) 0.5816(3) 0.6317(2) 0.0224(16) Uani 1 1 d . . .
C56 C 0.1668(8) 0.5209(4) 0.6928(2) 0.0271(17) Uani 1 1 d . . .
H56 H 0.1209 0.4905 0.7058 0.033 Uiso 1 1 calc R . .
C55 C 0.1335(8) 0.5361(3) 0.6517(2) 0.0281(18) Uani 1 1 d . . .
H55 H 0.0686 0.5149 0.6365 0.034 Uiso 1 1 calc R . .
C57 C 0.1495(7) 0.6036(3) 0.5877(2) 0.0248(16) Uani 1 1 d . . .
C58 C 0.0731(8) 0.6579(3) 0.5949(3) 0.0300(18) Uani 1 1 d . . .
H58A H 0.0381 0.6717 0.5674 0.045 Uiso 1 1 calc R . .
H58B H 0.1324 0.6862 0.6074 0.045 Uiso 1 1 calc R . .
H58C H -0.0005 0.6509 0.6144 0.045 Uiso 1 1 calc R . .
C59 C 0.2693(8) 0.6152(5) 0.5597(2) 0.036(2) Uani 1 1 d . . .
H59A H 0.2394 0.6236 0.5304 0.055 Uiso 1 1 calc R . .
H59B H 0.3271 0.5821 0.5595 0.055 Uiso 1 1 calc R . .
H59C H 0.3184 0.6475 0.5712 0.055 Uiso 1 1 calc R . .
C125 C 0.1215(13) 0.3252(4) 0.3104(3) 0.051(3) Uani 1 1 d . . .
H215 H 0.1303 0.3239 0.2802 0.061 Uiso 1 1 calc R . .
C60 C 0.0619(9) 0.5619(4) 0.5638(3) 0.036(2) Uani 1 1 d . . .
H60A H 0.0463 0.5753 0.5345 0.054 Uiso 1 1 calc R . .
H60B H -0.0230 0.5583 0.5785 0.054 Uiso 1 1 calc R . .
H60C H 0.1059 0.5252 0.5629 0.054 Uiso 1 1 calc R . .
C61 C 0.4898(8) 0.6631(4) 0.3914(2) 0.0249(16) Uani 1 1 d . . .
H61 H 0.4085 0.6391 0.3908 0.030 Uiso 1 1 calc R . .
C62 C 0.6069(8) 0.6228(3) 0.4005(2) 0.0291(17) Uani 1 1 d . . .
H62A H 0.6217 0.5989 0.3755 0.044 Uiso 1 1 calc R . .
H62B H 0.5863 0.5993 0.4253 0.044 Uiso 1 1 calc R . .
H62C H 0.6871 0.6448 0.4066 0.044 Uiso 1 1 calc R . .
C63 C 0.4713(10) 0.7037(4) 0.4280(3) 0.039(2) Uani 1 1 d . . .
H63A H 0.5527 0.7255 0.4323 0.058 Uiso 1 1 calc R . .
H63B H 0.4513 0.6827 0.4542 0.058 Uiso 1 1 calc R . .
H63C H 0.3977 0.7293 0.4213 0.058 Uiso 1 1 calc R . .
F63 F 0.4648(10) 0.2659(5) -0.0743(3) 0.111(2) Uani 1 1 d . . .
C64 C 0.6145(8) 0.7544(4) 0.3406(3) 0.036(2) Uani 1 1 d . . .
H64 H 0.5671 0.7832 0.3581 0.043 Uiso 1 1 calc R . .
F64 F 0.6528(10) 0.2708(5) -0.1024(3) 0.111(2) Uani 1 1 d . . .
C65 C 0.7458(9) 0.7445(4) 0.3627(3) 0.040(2) Uani 1 1 d . . .
H65A H 0.7947 0.7152 0.3475 0.060 Uiso 1 1 calc R . .
H65B H 0.7307 0.7325 0.3923 0.060 Uiso 1 1 calc R . .
H65C H 0.7975 0.7794 0.3627 0.060 Uiso 1 1 calc R . .
F65 F 0.5581(10) 0.3404(5) -0.0777(3) 0.111(2) Uani 1 1 d . . .
C66 C 0.6345(10) 0.7807(4) 0.2968(3) 0.047(3) Uani 1 1 d . . .
H66A H 0.6946 0.7572 0.2800 0.071 Uiso 1 1 calc R . .
H66B H 0.6729 0.8183 0.3002 0.071 Uiso 1 1 calc R . .
H66C H 0.5490 0.7836 0.2818 0.071 Uiso 1 1 calc R . .
C67 C 0.0878(12) 0.8368(4) 0.3987(4) 0.057(3) Uani 1 1 d . . .
H67A H 0.0091 0.8137 0.3930 0.085 Uiso 1 1 calc R . .
H67B H 0.0630 0.8694 0.4161 0.085 Uiso 1 1 calc R . .
H67C H 0.1541 0.8144 0.4142 0.085 Uiso 1 1 calc R . .
C68 C 0.2656(13) 0.8945(5) 0.3684(4) 0.064(4) Uani 1 1 d . . .
H68A H 0.3069 0.9111 0.3431 0.096 Uiso 1 1 calc R . .
H68B H 0.3307 0.8713 0.3838 0.096 Uiso 1 1 calc R . .
H68C H 0.2343 0.9245 0.3873 0.096 Uiso 1 1 calc R . .
C69 C 0.038(2) 0.8879(7) 0.3328(5) 0.123(9) Uani 1 1 d . . .
H69A H 0.0743 0.9148 0.3122 0.185 Uiso 1 1 calc R . .
H69B H -0.0139 0.9082 0.3542 0.185 Uiso 1 1 calc R . .
H69C H -0.0187 0.8608 0.3178 0.185 Uiso 1 1 calc R . .
C70 C 0.1482(9) 0.8578(4) 0.3544(3) 0.038(2) Uani 1 1 d . . .
C71 C 0.1985(8) 0.8067(3) 0.3310(2) 0.0262(17) Uani 1 1 d . . .
C72 C 0.3033(8) 0.7746(3) 0.3451(3) 0.0273(17) Uani 1 1 d . . .
H72 H 0.3482 0.7853 0.3708 0.033 Uiso 1 1 calc R . .
C73 C 0.3456(7) 0.7274(3) 0.3236(2) 0.0210(15) Uani 1 1 d . . .
C74 C 0.1825(8) 0.7427(3) 0.2704(2) 0.0248(16) Uani 1 1 d . . .
H74 H 0.1402 0.7321 0.2442 0.030 Uiso 1 1 calc R . .
C75 C 0.1423(8) 0.7913(3) 0.2905(3) 0.0311(18) Uani 1 1 d . . .
H75 H 0.0772 0.8147 0.2774 0.037 Uiso 1 1 calc R . .
C76 C 0.0206(15) 0.5515(7) 0.0967(4) 0.080(2) Uani 1 1 d . . .
H76A H -0.0643 0.5676 0.1056 0.120 Uiso 1 1 calc R . .
H76B H 0.0506 0.5240 0.1181 0.120 Uiso 1 1 calc R . .
H76C H 0.0093 0.5329 0.0689 0.120 Uiso 1 1 calc R . .
C77 C 0.0729(15) 0.6509(7) 0.0723(4) 0.080(2) Uani 1 1 d . . .
H77A H 0.0546 0.6442 0.0418 0.120 Uiso 1 1 calc R . .
H77B H 0.1412 0.6800 0.0753 0.120 Uiso 1 1 calc R . .
H77C H -0.0083 0.6635 0.0864 0.120 Uiso 1 1 calc R . .
C78 C 0.2342(15) 0.5747(7) 0.0642(4) 0.080(2) Uani 1 1 d . . .
H78A H 0.2013 0.5706 0.0347 0.120 Uiso 1 1 calc R . .
H78B H 0.2640 0.5381 0.0750 0.120 Uiso 1 1 calc R . .
H78C H 0.3085 0.6012 0.0648 0.120 Uiso 1 1 calc R . .
C79 C 0.1211(9) 0.5972(4) 0.0930(2) 0.036(2) Uani 1 1 d . . .
C80 C 0.1731(8) 0.6109(3) 0.1382(2) 0.0230(16) Uani 1 1 d . . .
C81 C 0.3045(8) 0.6046(3) 0.1493(2) 0.0272(17) Uani 1 1 d . . .
H81 H 0.3648 0.5906 0.1286 0.033 Uiso 1 1 calc R . .
C82 C 0.3515(7) 0.6184(3) 0.1907(2) 0.0222(15) Uani 1 1 d . . .
C83 C 0.1331(7) 0.6447(3) 0.2105(2) 0.0238(15) Uani 1 1 d . . .
H83 H 0.0712 0.6573 0.2311 0.029 Uiso 1 1 calc R . .
C84 C 0.0908(8) 0.6314(3) 0.1695(2) 0.0276(17) Uani 1 1 d . . .
H84 H -0.0002 0.6367 0.1626 0.033 Uiso 1 1 calc R . .
C85 C 0.5709(9) 0.5399(4) 0.1891(3) 0.038(2) Uani 1 1 d . . .
H85 H 0.5412 0.5365 0.1585 0.045 Uiso 1 1 calc R . .
C86 C 0.7175(12) 0.5291(5) 0.1892(4) 0.062(3) Uani 1 1 d . . .
H86A H 0.7376 0.4987 0.1691 0.093 Uiso 1 1 calc R . .
H86B H 0.7465 0.5183 0.2181 0.093 Uiso 1 1 calc R . .
H86C H 0.7641 0.5634 0.1805 0.093 Uiso 1 1 calc R . .
C87 C 0.6152(10) 0.6613(4) 0.1733(3) 0.044(2) Uani 1 1 d . . .
H87 H 0.7072 0.6623 0.1855 0.053 Uiso 1 1 calc R . .
C88 C 0.5588(10) 0.7188(4) 0.1804(3) 0.044(2) Uani 1 1 d . . .
H88A H 0.5387 0.7423 0.1566 0.053 Uiso 1 1 calc R . .
H88B H 0.5432 0.7317 0.2087 0.053 Uiso 1 1 calc R . .
C89 C 0.6301(13) 0.6512(5) 0.1277(3) 0.061(3) Uani 1 1 d . . .
H89A H 0.5434 0.6541 0.1135 0.091 Uiso 1 1 calc R . .
H89B H 0.6664 0.6134 0.1233 0.091 Uiso 1 1 calc R . .
H89C H 0.6905 0.6791 0.1157 0.091 Uiso 1 1 calc R . .
C90 C 0.4949(11) 0.4959(4) 0.2135(5) 0.059(3) Uani 1 1 d . . .
H90A H 0.5254 0.4954 0.2434 0.071 Uiso 1 1 calc R . .
H90B H 0.5099 0.4589 0.2006 0.071 Uiso 1 1 calc R . .
H90C H 0.4001 0.5048 0.2124 0.071 Uiso 1 1 calc R . .
C91 C 0.8134(9) 0.5233(4) -0.0126(3) 0.0312(19) Uani 1 1 d . . .
H91 H 0.7953 0.5584 -0.0258 0.037 Uiso 1 1 calc R . .
C92 C 0.9381(7) 0.4398(3) -0.0073(2) 0.0218(16) Uani 1 1 d . . .
H92 H 1.0065 0.4170 -0.0187 0.026 Uiso 1 1 calc R . .
C93 C 0.7649(7) 0.4547(3) 0.0403(2) 0.0191(15) Uani 1 1 d . . .
H93 H 0.7108 0.4432 0.0634 0.023 Uiso 1 1 calc R . .
C94 C 1.0788(8) 0.2824(4) 0.0287(3) 0.035(2) Uani 1 1 d . . .
H94 H 1.0093 0.2562 0.0238 0.042 Uiso 1 1 calc R . .
C95 C 1.3162(10) 0.3024(5) 0.0304(5) 0.058(3) Uani 1 1 d . . .
H95 H 1.4058 0.2912 0.0270 0.070 Uiso 1 1 calc R . .
C96 C 1.1528(8) 0.3730(4) 0.0467(4) 0.046(3) Uani 1 1 d . . .
H96 H 1.1364 0.4113 0.0535 0.056 Uiso 1 1 calc R . .
C97 C 0.7741(7) 0.2587(3) 0.0473(2) 0.0194(15) Uani 1 1 d . . .
H97 H 0.8178 0.2508 0.0737 0.023 Uiso 1 1 calc R . .
C98 C 0.6291(8) 0.2265(4) -0.0087(3) 0.0309(18) Uani 1 1 d . . .
H98 H 0.5746 0.1982 -0.0212 0.037 Uiso 1 1 calc R . .
C99 C 0.7276(8) 0.3194(3) -0.0095(2) 0.0259(17) Uani 1 1 d . . .
H99 H 0.7375 0.3542 -0.0240 0.031 Uiso 1 1 calc R . .
C100 C 0.3380(6) 0.5894(3) 0.6936(2) 0.0148(13) Uani 1 1 d . . .
C101 C 0.3140(7) 0.4482(3) 0.8073(2) 0.0224(15) Uani 1 1 d . . .
C102 C 0.1761(6) 0.3785(3) 0.4751(2) 0.0153(14) Uani 1 1 d . . .
C103 C 0.2875(7) 0.4689(3) 0.4750(2) 0.0202(15) Uani 1 1 d . . .
C104 C 0.3218(8) 0.5200(3) 0.4503(3) 0.0288(18) Uani 1 1 d . . .
C105 C 0.3054(8) 0.4118(3) 0.5361(2) 0.0240(16) Uani 1 1 d . . .
C106 C 0.3596(11) 0.3991(4) 0.5797(3) 0.045(3) Uani 1 1 d . . .
C107 C 0.0073(12) 0.3083(4) 0.3290(3) 0.046(3) Uani 1 1 d . . .
C108 C -0.1090(18) 0.2893(7) 0.3035(4) 0.082(5) Uani 1 1 d . . .
C109 C 0.0953(9) 0.3296(3) 0.4004(2) 0.0275(10) Uani 1 1 d . . .
C110 C 0.2254(11) 0.3443(4) 0.3360(3) 0.041(2) Uani 1 1 d . . .
C111 C 0.3432(14) 0.3678(5) 0.3161(4) 0.056(3) Uani 1 1 d . . .
C112 C 0.2347(6) 0.1840(3) 0.4699(2) 0.0123(13) Uani 1 1 d . . .
C113 C 0.3388(6) 0.1486(3) 0.4500(2) 0.0188(14) Uani 1 1 d . . .
C114 C -0.0091(11) 0.1716(5) 0.5579(3) 0.0519(8) Uani 1 1 d . . .
C115 C 0.0676(7) 0.1946(3) 0.5224(2) 0.0183(15) Uani 1 1 d . . .
C117 C 0.1071(6) 0.2700(3) 0.4720(2) 0.0136(13) Uani 1 1 d . . .
C118 C 0.7378(8) 0.5051(3) 0.0208(2) 0.0234(16) Uani 1 1 d . . .
C210 C 0.8691(7) 0.4193(3) 0.0276(2) 0.0186(15) Uani 1 1 d . . .
C211 C 0.9148(8) 0.4906(4) -0.0267(2) 0.0266(17) Uani 1 1 d . . .
C212 C 0.997(2) 0.5093(9) -0.0627(5) 0.1045(10) Uani 1 1 d . . .
C213 C 0.6760(10) 0.1628(4) 0.0527(3) 0.041(2) Uani 1 1 d . . .
C214 C 0.6948(8) 0.2181(3) 0.0293(2) 0.0244(16) Uani 1 1 d . . .
C215 C 0.6462(9) 0.2781(4) -0.0279(3) 0.0332(19) Uani 1 1 d . . .
C216 C 0.581(2) 0.2870(10) -0.0684(5) 0.111(2) Uani 1 1 d . . .
C217 C 0.7930(7) 0.3116(3) 0.0282(2) 0.0157(14) Uani 1 1 d . . .
C218 C 0.6207(11) 0.5385(4) 0.0360(3) 0.044(3) Uani 1 1 d . . .
C219 C -0.2574(19) 0.4806(6) 0.5011(7) 0.1043(19) Uani 1 1 d . . .
C150 C 0.622(2) 0.3248(9) 0.1867(5) 0.1045(10) Uani 1 1 d . . .
C151 C 1.035(2) 0.4275(9) 0.1984(5) 0.1045(10) Uani 1 1 d . . .
C152 C 0.940(2) 0.3960(8) 0.1711(5) 0.1045(10) Uani 1 1 d . . .
C153 C 1.3902(19) 0.3923(10) 0.0488(11) 0.154(3) Uani 1 1 d . . .
C154 C 1.2389(9) 0.2052(4) 0.0065(4) 0.045(2) Uani 1 1 d . . .
F250 F 0.5997(11) 0.3464(5) 0.2233(3) 0.1045(10) 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 2.119(7) . ?
Pd P1 2.264(2) . ?
Pd P2 2.3279(18) . ?
Pd I 2.6340(7) . ?
F1 C108 1.355(14) . ?
B1 C203 1.639(11) . ?
B1 C102 1.642(11) . ?
B1 C109 1.645(11) . ?
B1 C117 1.650(11) . ?
C C21 1.533(9) . ?
C C11 1.534(10) . ?
C P3 1.856(7) . ?
F9 C104 1.325(9) . ?
F8 C104 1.370(10) . ?
F7 C104 1.313(10) . ?
F6 C111 1.315(15) . ?
F5 C111 1.329(14) . ?
F4 C111 1.299(12) . ?
F3 C108 1.378(19) . ?
P1 C101 1.797(8) . ?
P1 C37 1.838(8) . ?
P1 C40 1.838(8) . ?
F11 C106 1.313(13) . ?
C11 C101 1.381(10) . ?
C11 C47 1.395(10) . ?
P2 C100 1.817(7) . ?
P2 C34 1.831(8) . ?
P2 C31 1.853(9) . ?
F12 C106 1.354(13) . ?
C21 C56 1.383(11) . ?
C21 C100 1.418(10) . ?
P3 C15 1.782(9) . ?
P3 C14 1.786(9) . ?
P3 C13 1.794(8) . ?
F13 C106 1.338(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F14 C114 1.322(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F15 C114 1.344(13) . ?
C200 C117 1.389(10) . ?
C200 C115 1.391(11) . ?
C200 H200 0.9500 . ?
F16 C114 1.338(13) . ?
C16 C152 1.34(2) . ?
C16 C120 1.40(2) . ?
C16 H16 0.9500 . ?
C017 C112 1.383(10) . ?
C017 C117 1.390(9) . ?
C017 H017 0.9500 . ?
F17 C113 1.335(8) . ?
C17 C152 1.36(2) . ?
C17 C208 1.39(2) . ?
C17 H17 0.9500 . ?
C018 C205 1.355(11) . ?
C018 C204 1.408(12) . ?
C018 H018 0.9500 . ?
F18 C113 1.345(8) . ?
C18 C208 1.35(2) . ?
C18 C120 1.39(2) . ?
C18 H18 0.9500 . ?
F19 C113 1.324(8) . ?
C201 C115 1.382(10) . ?
C201 C112 1.392(9) . ?
C201 H201 0.9500 . ?
C202 C204 1.351(11) . ?
C202 C203 1.399(11) . ?
C202 H202 0.9500 . ?
C203 C206 1.392(11) . ?
P21 C82 1.807(7) . ?
P21 C85 1.825(9) . ?
P21 C87 1.845(9) . ?
P21 Pd2 2.2636(18) . ?
F21 C209 1.300(19) . ?
F20 C209 1.41(2) . ?
C12 C82 1.386(10) . ?
C12 C83 1.399(10) . ?
C12 C2 1.525(9) . ?
P22 C73 1.830(8) . ?
P22 C64 1.837(8) . ?
P22 C61 1.852(8) . ?
P22 Pd2 2.3231(19) . ?
F22 C209 1.276(19) . ?
C22 C73 1.380(10) . ?
C22 C74 1.394(10) . ?
C22 C2 1.549(10) . ?
P23 C25 1.765(7) . ?
P23 C24 1.777(8) . ?
P23 C23 1.807(8) . ?
P23 C2 1.853(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F24 C219 1.26(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
F25 C219 1.39(2) . ?
C27 C105 1.356(11) . ?
C27 C103 1.362(11) . ?
C27 H27 0.9500 . ?
F27 C154 1.329(12) . ?
C26 C103 1.387(11) . ?
C26 C102 1.390(11) . ?
C26 H26 0.9500 . ?
F26 C219 1.31(2) . ?
C204 C209 1.448(15) . ?
F28 C154 1.287(12) . ?
C28 C102 1.405(10) . ?
C28 C105 1.410(11) . ?
C28 H28 0.9500 . ?
Pd2 C2 2.129(7) . ?
Pd2 I2 2.6398(7) . ?
F2 C108 1.329(17) . ?
B2 C210 1.619(11) . ?
B2 C121 1.641(12) . ?
B2 C217 1.647(10) . ?
B2 C208 1.663(18) . ?
F29 C154 1.355(14) . ?
C205 C206 1.414(11) . ?
C205 C219 1.463(15) . ?
C206 H206 0.9500 . ?
F30 C213 1.303(11) . ?
C31 C32 1.487(12) . ?
C31 C33 1.545(11) . ?
C31 H31 1.0000 . ?
F31 C213 1.364(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
F32 C213 1.275(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
F33 C218 1.337(11) . ?
C34 C35 1.528(12) . ?
C34 C36 1.532(11) . ?
C34 H34 1.0000 . ?
F34 C218 1.297(12) . ?
C207 C110 1.386(11) . ?
C207 C109 1.408(12) . ?
C207 H207 0.9500 . ?
F36 C212 1.32(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
F35 C218 1.349(12) . ?
C37 C38 1.482(14) . ?
C37 C39 1.540(12) . ?
C37 H37 1.0000 . ?
F37 C212 1.29(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
F38 C212 1.27(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
F39 C153 1.27(2) . ?
C120 C150 1.48(2) . ?
C121 C94 1.390(12) . ?
C121 C96 1.391(12) . ?
C40 C42 1.487(13) . ?
C40 C41 1.556(11) . ?
C40 H40 1.0000 . ?
F40 C153 1.35(3) . ?
C122 C94 1.402(12) . ?
C122 C95 1.417(15) . ?
C122 C154 1.535(13) . ?
C42 H42A 0.9500 . ?
C42 H42B 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
F41 C153 1.24(3) . ?
C44 C45 1.357(12) . ?
C44 C101 1.413(11) . ?
C44 H44 0.9500 . ?
F44 C151 1.49(2) . ?
F43 C151 1.201(18) . ?
C45 C46 1.428(11) . ?
C45 C48 1.524(11) . ?
F45 C151 1.246(17) . ?
C46 C47 1.368(11) . ?
C46 H46 0.9500 . ?
F46 C150 1.37(2) . ?
F46 F47 1.744(16) . ?
C123 C107 1.417(11) . ?
C123 C109 1.430(12) . ?
C123 H213 0.9500 . ?
C47 H47 0.9500 . ?
F47 C150 1.30(2) . ?
C48 C51 1.522(16) . ?
C48 C50 1.533(18) . ?
C48 C49 1.585(18) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C124 C95 1.329(15) . ?
C124 C153 1.41(2) . ?
C124 C96 1.414(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 C100 1.379(10) . ?
C53 C54 1.398(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(11) . ?
C54 C57 1.526(10) . ?
C56 C55 1.373(11) . ?
C56 H56 0.9500 . ?
C55 H55 0.9500 . ?
C57 C60 1.520(11) . ?
C57 C59 1.523(11) . ?
C57 C58 1.523(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C125 C107 1.356(16) . ?
C125 C110 1.389(16) . ?
C125 H215 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.509(11) . ?
C61 C62 1.547(11) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
F63 C216 1.29(2) . ?
C64 C65 1.508(11) . ?
C64 C66 1.518(13) . ?
C64 H64 1.0000 . ?
F64 C216 1.34(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
F65 C216 1.32(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C70 1.596(15) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.531(14) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.479(16) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.510(11) . ?
C71 C72 1.374(12) . ?
C71 C75 1.428(11) . ?
C72 C73 1.378(11) . ?
C72 H72 0.9500 . ?
C74 C75 1.379(11) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C79 1.493(18) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.510(17) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.554(16) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.536(10) . ?
C80 C81 1.375(11) . ?
C80 C84 1.378(11) . ?
C81 C82 1.413(10) . ?
C81 H81 0.9500 . ?
C83 C84 1.381(10) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.501(14) . ?
C85 C90 1.508(15) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C89 1.451(14) . ?
C87 C88 1.499(14) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9500 . ?
C88 H88B 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C211 1.361(13) . ?
C91 C118 1.368(12) . ?
C91 H91 0.9500 . ?
C92 C211 1.371(12) . ?
C92 C210 1.388(10) . ?
C92 H92 0.9500 . ?
C93 C118 1.370(11) . ?
C93 C210 1.408(10) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C214 1.371(11) . ?
C97 C217 1.407(10) . ?
C97 H97 0.9500 . ?
C98 C214 1.367(11) . ?
C98 C215 1.379(12) . ?
C98 H98 0.9500 . ?
C99 C217 1.358(10) . ?
C99 C215 1.399(12) . ?
C99 H99 0.9500 . ?
C103 C104 1.482(11) . ?
C105 C106 1.492(11) . ?
C107 C108 1.481(17) . ?
C110 C111 1.459(16) . ?
C112 C113 1.487(9) . ?
C114 C115 1.465(11) . ?
C118 C218 1.504(12) . ?
C211 C212 1.473(18) . ?
C213 C214 1.519(12) . ?
C215 C216 1.434(15) . ?
C150 F250 1.274(19) . ?
C151 C152 1.48(2) . ?

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 85.6(2) . . ?
C Pd P2 86.13(19) . . ?
P1 Pd P2 162.70(7) . . ?
C Pd I 177.58(19) . . ?
P1 Pd I 91.96(5) . . ?
P2 Pd I 96.27(5) . . ?
C203 B1 C102 108.0(6) . . ?
C203 B1 C109 110.2(6) . . ?
C102 B1 C109 111.9(6) . . ?
C203 B1 C117 111.0(6) . . ?
C102 B1 C117 108.7(6) . . ?
C109 B1 C117 107.0(6) . . ?
C21 C C11 115.8(6) . . ?
C21 C P3 107.6(5) . . ?
C11 C P3 105.9(5) . . ?
C21 C Pd 108.4(4) . . ?
C11 C Pd 113.8(5) . . ?
P3 C Pd 104.4(3) . . ?
C101 P1 C37 104.0(4) . . ?
C101 P1 C40 105.8(4) . . ?
C37 P1 C40 107.7(4) . . ?
C101 P1 Pd 103.0(3) . . ?
C37 P1 Pd 125.9(3) . . ?
C40 P1 Pd 108.7(3) . . ?
C101 C11 C47 116.9(7) . . ?
C101 C11 C 120.8(6) . . ?
C47 C11 C 122.0(6) . . ?
C100 P2 C34 100.8(3) . . ?
C100 P2 C31 108.9(4) . . ?
C34 P2 C31 105.8(4) . . ?
C100 P2 Pd 98.5(2) . . ?
C34 P2 Pd 116.7(3) . . ?
C31 P2 Pd 123.2(3) . . ?
C56 C21 C100 116.0(6) . . ?
C56 C21 C 124.5(7) . . ?
C100 C21 C 119.5(6) . . ?
C15 P3 C14 108.0(5) . . ?
C15 P3 C13 106.2(4) . . ?
C14 P3 C13 101.9(4) . . ?
C15 P3 C 111.2(4) . . ?
C14 P3 C 115.3(4) . . ?
C13 P3 C 113.4(4) . . ?
P3 C13 H13A 109.5 . . ?
P3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 109.5 . . ?
P3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C117 C200 C115 121.0(6) . . ?
C117 C200 H200 119.5 . . ?
C115 C200 H200 119.5 . . ?
C152 C16 C120 115.7(16) . . ?
C152 C16 H16 122.1 . . ?
C120 C16 H16 122.1 . . ?
C112 C017 C117 121.5(6) . . ?
C112 C017 H017 119.3 . . ?
C117 C017 H017 119.3 . . ?
C152 C17 C208 121.5(18) . . ?
C152 C17 H17 119.3 . . ?
C208 C17 H17 119.3 . . ?
C205 C018 C204 118.2(7) . . ?
C205 C018 H018 120.9 . . ?
C204 C018 H018 120.9 . . ?
C208 C18 C120 121.9(18) . . ?
C208 C18 H18 119.0 . . ?
C120 C18 H18 119.0 . . ?
C115 C201 C112 117.8(7) . . ?
C115 C201 H201 121.1 . . ?
C112 C201 H201 121.1 . . ?
C204 C202 C203 123.0(7) . . ?
C204 C202 H202 118.5 . . ?
C203 C202 H202 118.5 . . ?
C206 C203 C202 116.0(7) . . ?
C206 C203 B1 121.1(7) . . ?
C202 C203 B1 122.8(7) . . ?
C82 P21 C85 105.9(4) . . ?
C82 P21 C87 105.4(4) . . ?
C85 P21 C87 107.8(4) . . ?
C82 P21 Pd2 102.8(2) . . ?
C85 P21 Pd2 124.3(3) . . ?
C87 P21 Pd2 109.0(4) . . ?
C82 C12 C83 117.2(6) . . ?
C82 C12 C2 120.7(6) . . ?
C83 C12 C2 121.8(6) . . ?
C73 P22 C64 101.2(4) . . ?
C73 P22 C61 108.0(3) . . ?
C64 P22 C61 107.5(4) . . ?
C73 P22 Pd2 98.3(2) . . ?
C64 P22 Pd2 115.0(3) . . ?
C61 P22 Pd2 123.7(3) . . ?
C73 C22 C74 116.3(7) . . ?
C73 C22 C2 121.2(6) . . ?
C74 C22 C2 122.4(6) . . ?
C25 P23 C24 108.2(4) . . ?
C25 P23 C23 105.9(4) . . ?
C24 P23 C23 103.4(4) . . ?
C25 P23 C2 111.7(4) . . ?
C24 P23 C2 114.4(3) . . ?
C23 P23 C2 112.7(3) . . ?
P23 C23 H23A 109.5 . . ?
P23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P23 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P23 C24 H24A 109.5 . . ?
P23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P23 C25 H25A 109.5 . . ?
P23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C105 C27 C103 119.5(7) . . ?
C105 C27 H27 120.3 . . ?
C103 C27 H27 120.3 . . ?
C103 C26 C102 121.9(7) . . ?
C103 C26 H26 119.1 . . ?
C102 C26 H26 119.1 . . ?
C202 C204 C018 120.6(7) . . ?
C202 C204 C209 120.2(10) . . ?
C018 C204 C209 119.2(10) . . ?
C102 C28 C105 119.4(7) . . ?
C102 C28 H28 120.3 . . ?
C105 C28 H28 120.3 . . ?
C2 Pd2 P21 85.69(19) . . ?
C2 Pd2 P22 85.98(19) . . ?
P21 Pd2 P22 163.48(7) . . ?
C2 Pd2 I2 177.6(2) . . ?
P21 Pd2 I2 92.28(5) . . ?
P22 Pd2 I2 96.29(5) . . ?
C210 B2 C121 111.0(6) . . ?
C210 B2 C217 110.0(6) . . ?
C121 B2 C217 107.4(6) . . ?
C210 B2 C208 108.9(9) . . ?
C121 B2 C208 109.9(9) . . ?
C217 B2 C208 109.6(8) . . ?
C12 C2 C22 116.9(6) . . ?
C12 C2 P23 105.8(5) . . ?
C22 C2 P23 109.5(5) . . ?
C12 C2 Pd2 114.0(4) . . ?
C22 C2 Pd2 106.6(4) . . ?
P23 C2 Pd2 103.2(3) . . ?
C018 C205 C206 120.9(7) . . ?
C018 C205 C219 121.8(10) . . ?
C206 C205 C219 117.3(10) . . ?
C203 C206 C205 121.1(7) . . ?
C203 C206 H206 119.4 . . ?
C205 C206 H206 119.4 . . ?
C32 C31 C33 111.4(7) . . ?
C32 C31 P2 112.9(7) . . ?
C33 C31 P2 114.7(6) . . ?
C32 C31 H31 105.6 . . ?
C33 C31 H31 105.6 . . ?
P2 C31 H31 105.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 . . ?
C35 C34 C36 110.6(7) . . ?
C35 C34 P2 110.9(5) . . ?
C36 C34 P2 116.1(6) . . ?
C35 C34 H34 106.2 . . ?
C36 C34 H34 106.2 . . ?
P2 C34 H34 106.2 . . ?
C110 C207 C109 121.3(8) . . ?
C110 C207 H207 119.4 . . ?
C109 C207 H207 119.4 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C37 C39 109.3(8) . . ?
C38 C37 P1 110.8(6) . . ?
C39 C37 P1 112.8(6) . . ?
C38 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
P1 C37 H37 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C18 C208 C17 116.2(16) . . ?
C18 C208 B2 124.3(15) . . ?
C17 C208 B2 119.5(14) . . ?
F22 C209 F21 118.4(14) . . ?
F22 C209 F20 94.3(12) . . ?
F21 C209 F20 95.4(13) . . ?
F22 C209 C204 117.3(13) . . ?
F21 C209 C204 115.4(13) . . ?
F20 C209 C204 110.4(14) . . ?
C18 C120 C16 121.3(18) . . ?
C18 C120 C150 121.3(17) . . ?
C16 C120 C150 117.2(15) . . ?
C94 C121 C96 115.3(8) . . ?
C94 C121 B2 124.2(7) . . ?
C96 C121 B2 120.5(7) . . ?
C42 C40 C41 110.1(8) . . ?
C42 C40 P1 109.7(6) . . ?
C41 C40 P1 114.8(6) . . ?
C42 C40 H40 107.3 . . ?
C41 C40 H40 107.3 . . ?
P1 C40 H40 107.3 . . ?
C94 C122 C95 120.1(9) . . ?
C94 C122 C154 120.2(8) . . ?
C95 C122 C154 119.6(8) . . ?
C40 C42 H42A 120.0 . . ?
C40 C42 H42B 120.0 . . ?
H42A C42 H42B 120.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C44 C101 123.0(8) . . ?
C45 C44 H44 118.5 . . ?
C101 C44 H44 118.5 . . ?
C44 C45 C46 116.3(7) . . ?
C44 C45 C48 121.9(8) . . ?
C46 C45 C48 121.8(7) . . ?
C47 C46 C45 120.6(7) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C150 F46 F47 47.6(10) . . ?
C107 C123 C109 118.3(8) . . ?
C107 C123 H213 120.9 . . ?
C109 C123 H213 120.9 . . ?
C46 C47 C11 122.8(7) . . ?
C46 C47 H47 118.6 . . ?
C11 C47 H47 118.6 . . ?
C150 F47 F46 51.1(10) . . ?
C51 C48 C45 111.8(8) . . ?
C51 C48 C50 112.5(10) . . ?
C45 C48 C50 112.4(8) . . ?
C51 C48 C49 107.3(10) . . ?
C45 C48 C49 105.0(8) . . ?
C50 C48 C49 107.4(9) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C95 C124 C153 117.2(13) . . ?
C95 C124 C96 123.0(10) . . ?
C153 C124 C96 119.7(13) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C100 C53 C54 121.7(7) . . ?
C100 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C55 C54 C53 116.5(7) . . ?
C55 C54 C57 123.7(7) . . ?
C53 C54 C57 119.8(7) . . ?
C55 C56 C21 122.3(7) . . ?
C55 C56 H56 118.9 . . ?
C21 C56 H56 118.9 . . ?
C56 C55 C54 121.8(7) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C60 C57 C59 107.4(7) . . ?
C60 C57 C58 109.5(7) . . ?
C59 C57 C58 109.6(7) . . ?
C60 C57 C54 112.0(7) . . ?
C59 C57 C54 111.1(6) . . ?
C58 C57 C54 107.3(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C107 C125 C110 119.4(8) . . ?
C107 C125 H215 120.3 . . ?
C110 C125 H215 120.3 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 C62 110.9(6) . . ?
C63 C61 P22 117.2(6) . . ?
C62 C61 P22 110.4(5) . . ?
C63 C61 H61 105.9 . . ?
C62 C61 H61 105.9 . . ?
P22 C61 H61 105.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C66 110.7(8) . . ?
C65 C64 P22 116.0(6) . . ?
C66 C64 P22 110.9(6) . . ?
C65 C64 H64 106.2 . . ?
C66 C64 H64 106.2 . . ?
P22 C64 H64 106.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C70 C67 H67A 109.5 . . ?
C70 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C70 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C68 H68A 109.5 . . ?
C70 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C70 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C69 C70 C71 115.1(8) . . ?
C69 C70 C68 115.4(12) . . ?
C71 C70 C68 109.6(8) . . ?
C69 C70 C67 104.8(11) . . ?
C71 C70 C67 107.4(7) . . ?
C68 C70 C67 103.5(8) . . ?
C72 C71 C75 116.1(7) . . ?
C72 C71 C70 123.6(7) . . ?
C75 C71 C70 120.2(7) . . ?
C71 C72 C73 122.5(7) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 H72 118.8 . . ?
C72 C73 C22 121.9(7) . . ?
C72 C73 P22 121.4(6) . . ?
C22 C73 P22 115.9(6) . . ?
C75 C74 C22 122.5(7) . . ?
C75 C74 H74 118.8 . . ?
C22 C74 H74 118.8 . . ?
C74 C75 C71 120.1(7) . . ?
C74 C75 H75 119.9 . . ?
C71 C75 H75 119.9 . . ?
C79 C76 H76A 109.5 . . ?
C79 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C79 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C77 H77A 109.5 . . ?
C79 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C79 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 C77 115.7(10) . . ?
C76 C79 C80 108.0(8) . . ?
C77 C79 C80 108.7(8) . . ?
C76 C79 C78 107.3(10) . . ?
C77 C79 C78 106.3(10) . . ?
C80 C79 C78 110.9(8) . . ?
C81 C80 C84 116.6(6) . . ?
C81 C80 C79 121.9(7) . . ?
C84 C80 C79 121.6(7) . . ?
C80 C81 C82 121.2(7) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 H81 119.4 . . ?
C12 C82 C81 121.3(7) . . ?
C12 C82 P21 116.5(5) . . ?
C81 C82 P21 122.3(5) . . ?
C84 C83 C12 120.0(7) . . ?
C84 C83 H83 120.0 . . ?
C12 C83 H83 120.0 . . ?
C80 C84 C83 123.7(7) . . ?
C80 C84 H84 118.2 . . ?
C83 C84 H84 118.2 . . ?
C86 C85 C90 112.7(9) . . ?
C86 C85 P21 114.6(7) . . ?
C90 C85 P21 110.6(6) . . ?
C86 C85 H85 106.0 . . ?
C90 C85 H85 106.0 . . ?
P21 C85 H85 106.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C89 C87 C88 109.8(8) . . ?
C89 C87 P21 119.6(9) . . ?
C88 C87 P21 108.9(6) . . ?
C89 C87 H87 105.9 . . ?
C88 C87 H87 105.9 . . ?
P21 C87 H87 105.9 . . ?
C87 C88 H88A 120.0 . . ?
C87 C88 H88B 120.0 . . ?
H88A C88 H88B 120.0 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C211 C91 C118 119.5(8) . . ?
C211 C91 H91 120.3 . . ?
C118 C91 H91 120.3 . . ?
C211 C92 C210 124.9(7) . . ?
C211 C92 H92 117.6 . . ?
C210 C92 H92 117.6 . . ?
C118 C93 C210 123.1(7) . . ?
C118 C93 H93 118.4 . . ?
C210 C93 H93 118.4 . . ?
C121 C94 C122 122.8(8) . . ?
C121 C94 H94 118.6 . . ?
C122 C94 H94 118.6 . . ?
C124 C95 C122 117.1(9) . . ?
C124 C95 H95 121.5 . . ?
C122 C95 H95 121.5 . . ?
C121 C96 C124 121.5(9) . . ?
C121 C96 H96 119.2 . . ?
C124 C96 H96 119.2 . . ?
C214 C97 C217 122.5(7) . . ?
C214 C97 H97 118.8 . . ?
C217 C97 H97 118.8 . . ?
C214 C98 C215 116.4(8) . . ?
C214 C98 H98 121.8 . . ?
C215 C98 H98 121.8 . . ?
C217 C99 C215 122.5(7) . . ?
C217 C99 H99 118.7 . . ?
C215 C99 H99 118.7 . . ?
C53 C100 C21 120.8(6) . . ?
C53 C100 P2 122.0(5) . . ?
C21 C100 P2 116.5(5) . . ?
C11 C101 C44 120.3(7) . . ?
C11 C101 P1 116.4(6) . . ?
C44 C101 P1 123.1(6) . . ?
C26 C102 C28 117.2(7) . . ?
C26 C102 B1 121.4(6) . . ?
C28 C102 B1 121.3(6) . . ?
C27 C103 C26 120.4(7) . . ?
C27 C103 C104 121.6(7) . . ?
C26 C103 C104 118.0(7) . . ?
F7 C104 F9 109.1(7) . . ?
F7 C104 F8 103.8(7) . . ?
F9 C104 F8 103.9(6) . . ?
F7 C104 C103 114.4(7) . . ?
F9 C104 C103 114.2(7) . . ?
F8 C104 C103 110.5(7) . . ?
C27 C105 C28 121.6(7) . . ?
C27 C105 C106 121.6(7) . . ?
C28 C105 C106 116.6(7) . . ?
F11 C106 F13 107.3(8) . . ?
F11 C106 F12 102.1(8) . . ?
F13 C106 F12 106.3(8) . . ?
F11 C106 C105 115.5(8) . . ?
F13 C106 C105 112.5(7) . . ?
F12 C106 C105 112.2(8) . . ?
C125 C107 C123 122.4(9) . . ?
C125 C107 C108 122.2(9) . . ?
C123 C107 C108 115.3(10) . . ?
F2 C108 F1 105.6(10) . . ?
F2 C108 F3 104.4(14) . . ?
F1 C108 F3 105.1(12) . . ?
F2 C108 C107 113.5(12) . . ?
F1 C108 C107 111.6(13) . . ?
F3 C108 C107 115.7(11) . . ?
C207 C109 C123 117.9(7) . . ?
C207 C109 B1 122.9(7) . . ?
C123 C109 B1 119.1(7) . . ?
C207 C110 C125 120.6(9) . . ?
C207 C110 C111 119.5(10) . . ?
C125 C110 C111 119.6(9) . . ?
F4 C111 F6 106.1(10) . . ?
F4 C111 F5 100.3(9) . . ?
F6 C111 F5 107.7(11) . . ?
F4 C111 C110 116.3(11) . . ?
F6 C111 C110 113.5(10) . . ?
F5 C111 C110 111.8(10) . . ?
C017 C112 C201 120.9(6) . . ?
C017 C112 C113 121.0(6) . . ?
C201 C112 C113 118.0(6) . . ?
F19 C113 F17 107.7(6) . . ?
F19 C113 F18 104.9(5) . . ?
F17 C113 F18 105.1(6) . . ?
F19 C113 C112 114.4(6) . . ?
F17 C113 C112 112.4(6) . . ?
F18 C113 C112 111.6(6) . . ?
F14 C114 F16 105.6(9) . . ?
F14 C114 F15 105.9(8) . . ?
F16 C114 F15 102.9(8) . . ?
F14 C114 C115 115.4(9) . . ?
F16 C114 C115 112.9(8) . . ?
F15 C114 C115 113.0(9) . . ?
C201 C115 C200 121.3(6) . . ?
C201 C115 C114 118.7(8) . . ?
C200 C115 C114 119.9(7) . . ?
C200 C117 C017 117.5(6) . . ?
C200 C117 B1 122.1(6) . . ?
C017 C117 B1 120.4(6) . . ?
C91 C118 C93 120.3(8) . . ?
C91 C118 C218 121.2(8) . . ?
C93 C118 C218 118.4(7) . . ?
C92 C210 C93 113.0(7) . . ?
C92 C210 B2 124.7(7) . . ?
C93 C210 B2 122.1(6) . . ?
C91 C211 C92 119.2(7) . . ?
C91 C211 C212 120.5(12) . . ?
C92 C211 C212 120.3(12) . . ?
F38 C212 F37 109.0(18) . . ?
F38 C212 F36 99.9(13) . . ?
F37 C212 F36 106.3(15) . . ?
F38 C212 C211 114.8(14) . . ?
F37 C212 C211 112.9(13) . . ?
F36 C212 C211 112.8(17) . . ?
F32 C213 F30 110.6(9) . . ?
F32 C213 F31 106.7(8) . . ?
F30 C213 F31 102.5(8) . . ?
F32 C213 C214 113.8(8) . . ?
F30 C213 C214 112.8(8) . . ?
F31 C213 C214 109.6(8) . . ?
C98 C214 C97 122.0(7) . . ?
C98 C214 C213 118.8(7) . . ?
C97 C214 C213 119.2(7) . . ?
C98 C215 C99 121.6(7) . . ?
C98 C215 C216 117.1(11) . . ?
C99 C215 C216 121.3(11) . . ?
F63 C216 F65 100.5(15) . . ?
F63 C216 F64 105.7(14) . . ?
F65 C216 F64 101.4(14) . . ?
F63 C216 C215 118.5(15) . . ?
F65 C216 C215 114.4(15) . . ?
F64 C216 C215 114.2(15) . . ?
C99 C217 C97 115.0(6) . . ?
C99 C217 B2 123.5(6) . . ?
C97 C217 B2 121.4(6) . . ?
F34 C218 F33 106.1(7) . . ?
F34 C218 F35 110.0(8) . . ?
F33 C218 F35 102.3(9) . . ?
F34 C218 C118 111.2(9) . . ?
F33 C218 C118 114.4(7) . . ?
F35 C218 C118 112.4(7) . . ?
F24 C219 F26 120.9(16) . . ?
F24 C219 F25 99.3(14) . . ?
F26 C219 F25 89.8(12) . . ?
F24 C219 C205 118.6(14) . . ?
F26 C219 C205 111.7(14) . . ?
F25 C219 C205 110.8(15) . . ?
F250 C150 F47 94.0(17) . . ?
F250 C150 F46 131.3(15) . . ?
F47 C150 F46 81.3(13) . . ?
F250 C150 C120 113.0(16) . . ?
F47 C150 C120 108.4(16) . . ?
F46 C150 C120 114.5(16) . . ?
F43 C151 F45 115.3(16) . . ?
F43 C151 C152 120.2(15) . . ?
F45 C151 C152 120.9(16) . . ?
F43 C151 F44 90.9(15) . . ?
F45 C151 F44 91.7(14) . . ?
C152 C151 F44 105.9(16) . . ?
C16 C152 C17 123.4(18) . . ?
C16 C152 C151 115.0(15) . . ?
C17 C152 C151 121.6(17) . . ?
F41 C153 F39 100(2) . . ?
F41 C153 F40 104(2) . . ?
F39 C153 F40 101.0(19) . . ?
F41 C153 C124 115(2) . . ?
F39 C153 C124 119(2) . . ?
F40 C153 C124 116(2) . . ?
F28 C154 F27 106.2(9) . . ?
F28 C154 F29 114.5(10) . . ?
F27 C154 F29 104.1(9) . . ?
F28 C154 C122 110.9(8) . . ?
F27 C154 C122 109.0(9) . . ?
F29 C154 C122 111.7(9) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.325
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.142


# 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 0.187 0.221 0.142 146 46 ' '
2 -0.193 0.466 0.351 137 44 ' '
3 0.193 -0.034 0.649 137 44 ' '
4 -0.188 0.721 0.858 146 46 ' '
_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_pc39a
_database_code_depnum_ccdc_archive 'CCDC 1416513'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H67 F3 O4 P2 Pd S2'
_chemical_formula_weight         949.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   14.0266(6)
_cell_length_b                   15.2323(6)
_cell_length_c                   21.3735(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4566.6(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       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9527
_exptl_absorpt_correction_T_max  1.0000
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77120
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         26.91
_reflns_number_total             9882
_reflns_number_gt                8958
_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)+(0.0285P)²+1.5570P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(15)
_refine_ls_number_reflns         9882
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001

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 0.414124(11) 0.498180(11) 0.473668(7) 0.01350(4) Uani 1 1 d . . .
P1 P 0.40919(5) 0.63744(4) 0.51194(3) 0.01629(12) Uani 1 1 d . . .
S S 0.36480(4) 0.50739(4) 0.33191(2) 0.01667(11) Uani 1 1 d . . .
P2 P 0.49064(4) 0.37483(4) 0.43015(3) 0.01562(13) Uani 1 1 d . . .
C13 C 0.42178(18) 0.79545(14) 0.44103(12) 0.0198(5) Uani 1 1 d . . .
H13 H 0.4191 0.8270 0.4793 0.024 Uiso 1 1 calc R . .
C20 C 0.82267(18) 0.42296(16) 0.31278(12) 0.0208(5) Uani 1 1 d . . .
C19 C 0.3181(4) 0.9682(3) 0.4004(3) 0.0350(4) Uani 0.535(3) 1 d P A 2
H19A H 0.2733 0.9278 0.3802 0.052 Uiso 0.535(3) 1 calc PR A 2
H19B H 0.3060 1.0282 0.3857 0.052 Uiso 0.535(3) 1 calc PR A 2
H19C H 0.3097 0.9656 0.4459 0.052 Uiso 0.535(3) 1 calc PR A 2
C18 C 0.4863(4) 0.9812(3) 0.4289(3) 0.0350(4) Uani 0.535(3) 1 d P A 2
H18A H 0.5518 0.9689 0.4155 0.052 Uiso 0.535(3) 1 calc PR A 2
H18B H 0.4755 0.9558 0.4704 0.052 Uiso 0.535(3) 1 calc PR A 2
H18C H 0.4764 1.0448 0.4306 0.052 Uiso 0.535(3) 1 calc PR A 2
C17 C 0.4416(4) 0.9789(3) 0.3175(3) 0.0350(4) Uani 0.535(3) 1 d P A 2
H17A H 0.5091 0.9693 0.3079 0.052 Uiso 0.535(3) 1 calc PR A 2
H17B H 0.4278 1.0419 0.3164 0.052 Uiso 0.535(3) 1 calc PR A 2
H17C H 0.4021 0.9486 0.2865 0.052 Uiso 0.535(3) 1 calc PR A 2
C22 C 0.57058(17) 0.43737(14) 0.38026(11) 0.0159(5) Uani 1 1 d . . .
C21 C 0.54495(17) 0.52493(14) 0.36924(11) 0.0149(5) Uani 1 1 d . . .
C23 C 0.65872(18) 0.40638(16) 0.36027(11) 0.0179(5) Uani 1 1 d . . .
H23 H 0.6749 0.3467 0.3678 0.021 Uiso 1 1 calc R . .
C24 C 0.72394(18) 0.45989(16) 0.32961(12) 0.0174(5) Uani 1 1 d . . .
C25 C 0.69844(19) 0.54656(16) 0.31983(13) 0.0206(6) Uani 1 1 d . . .
H25 H 0.7420 0.5850 0.2996 0.025 Uiso 1 1 calc R . .
C26 C 0.61033(18) 0.57858(15) 0.33895(12) 0.0192(5) Uani 1 1 d . . .
H26 H 0.5946 0.6382 0.3311 0.023 Uiso 1 1 calc R . .
C27 C 0.88033(18) 0.48744(19) 0.27385(12) 0.0280(6) Uani 1 1 d . . .
H27A H 0.9420 0.4612 0.2632 0.042 Uiso 1 1 calc R . .
H27B H 0.8907 0.5414 0.2979 0.042 Uiso 1 1 calc R . .
H27C H 0.8455 0.5013 0.2354 0.042 Uiso 1 1 calc R . .
C28 C 0.87611(19) 0.40438(18) 0.37382(13) 0.0273(6) Uani 1 1 d . . .
H28A H 0.9408 0.3842 0.3642 0.041 Uiso 1 1 calc R . .
H28B H 0.8423 0.3589 0.3975 0.041 Uiso 1 1 calc R . .
H28C H 0.8794 0.4582 0.3988 0.041 Uiso 1 1 calc R . .
C29 C 0.81115(19) 0.33739(17) 0.27569(13) 0.0265(6) Uani 1 1 d . . .
H29A H 0.7758 0.3492 0.2370 0.040 Uiso 1 1 calc R . .
H29B H 0.7761 0.2945 0.3010 0.040 Uiso 1 1 calc R . .
H29C H 0.8742 0.3138 0.2653 0.040 Uiso 1 1 calc R . .
C31 C 0.5110(2) 0.66463(17) 0.56221(12) 0.0258(6) Uani 1 1 d . . .
H31 H 0.5120 0.7297 0.5683 0.031 Uiso 1 1 calc R . .
C32 C 0.30344(19) 0.67426(16) 0.55516(12) 0.0217(6) Uani 1 1 d . . .
H32 H 0.3007 0.6380 0.5941 0.026 Uiso 1 1 calc R . .
C33 C 0.60362(19) 0.63806(18) 0.53013(16) 0.0334(7) Uani 1 1 d . . .
H33A H 0.6056 0.5741 0.5255 0.050 Uiso 1 1 calc R . .
H33B H 0.6579 0.6574 0.5555 0.050 Uiso 1 1 calc R . .
H33C H 0.6070 0.6656 0.4888 0.050 Uiso 1 1 calc R . .
C34 C 0.5015(2) 0.6218(2) 0.62614(13) 0.0386(7) Uani 1 1 d . . .
H34A H 0.4914 0.5586 0.6210 0.058 Uiso 1 1 calc R . .
H34B H 0.4472 0.6474 0.6484 0.058 Uiso 1 1 calc R . .
H34C H 0.5599 0.6318 0.6503 0.058 Uiso 1 1 calc R . .
C35 C 0.3041(2) 0.77016(17) 0.57625(15) 0.0342(7) Uani 1 1 d . . .
H35A H 0.2991 0.8085 0.5396 0.051 Uiso 1 1 calc R . .
H35B H 0.3636 0.7826 0.5985 0.051 Uiso 1 1 calc R . .
H35C H 0.2499 0.7808 0.6042 0.051 Uiso 1 1 calc R . .
C36 C 0.21363(18) 0.65254(18) 0.51810(14) 0.0304(6) Uani 1 1 d . . .
H36A H 0.2154 0.6830 0.4777 0.046 Uiso 1 1 calc R . .
H36B H 0.1574 0.6716 0.5417 0.046 Uiso 1 1 calc R . .
H36C H 0.2103 0.5890 0.5110 0.046 Uiso 1 1 calc R . .
C41 C 0.57276(18) 0.31416(15) 0.48191(12) 0.0210(5) Uani 1 1 d . . .
H41 H 0.6204 0.2833 0.4549 0.025 Uiso 1 1 calc R . .
C42 C 0.43322(18) 0.29394(15) 0.37851(12) 0.0209(5) Uani 1 1 d . . .
H42 H 0.4088 0.3281 0.3419 0.025 Uiso 1 1 calc R . .
C43 C 0.6265(2) 0.37898(18) 0.52301(16) 0.0304(6) Uani 1 1 d . . .
H43A H 0.6605 0.4212 0.4965 0.046 Uiso 1 1 calc R . .
H43B H 0.6724 0.3472 0.5491 0.046 Uiso 1 1 calc R . .
H43C H 0.5813 0.4103 0.5499 0.046 Uiso 1 1 calc R . .
C44 C 0.52182(19) 0.24488(17) 0.52167(13) 0.0281(6) Uani 1 1 d . . .
H44A H 0.4941 0.2001 0.4943 0.042 Uiso 1 1 calc R . .
H44B H 0.4711 0.2729 0.5461 0.042 Uiso 1 1 calc R . .
H44C H 0.5677 0.2173 0.5501 0.042 Uiso 1 1 calc R . .
C45 C 0.5023(2) 0.22624(16) 0.35127(13) 0.0277(6) Uani 1 1 d . . .
H45A H 0.4682 0.1882 0.3218 0.041 Uiso 1 1 calc R . .
H45B H 0.5289 0.1906 0.3852 0.041 Uiso 1 1 calc R . .
H45C H 0.5540 0.2566 0.3293 0.041 Uiso 1 1 calc R . .
C46 C 0.3452(2) 0.25127(17) 0.40834(13) 0.0282(6) Uani 1 1 d . . .
H46A H 0.3098 0.2186 0.3764 0.042 Uiso 1 1 calc R . .
H46B H 0.3042 0.2970 0.4261 0.042 Uiso 1 1 calc R . .
H46C H 0.3654 0.2110 0.4415 0.042 Uiso 1 1 calc R . .
C51 C 0.24957(18) 0.54088(16) 0.35665(11) 0.0178(5) Uani 1 1 d . . .
C52 C 0.20881(18) 0.61731(17) 0.33375(11) 0.0220(5) Uani 1 1 d . . .
H52 H 0.2441 0.6547 0.3068 0.026 Uiso 1 1 calc R . .
C53 C 0.11612(19) 0.63889(18) 0.35044(12) 0.0274(6) Uani 1 1 d . . .
H53 H 0.0880 0.6913 0.3349 0.033 Uiso 1 1 calc R . .
C54 C 0.06470(19) 0.58479(18) 0.38934(13) 0.0276(6) Uani 1 1 d . . .
H54 H 0.0011 0.5998 0.4003 0.033 Uiso 1 1 calc R . .
C55 C 0.10513(17) 0.50864(19) 0.41262(11) 0.0262(6) Uani 1 1 d . . .
H55 H 0.0695 0.4713 0.4395 0.031 Uiso 1 1 calc R . .
C56 C 0.19774(17) 0.48723(17) 0.39648(11) 0.0216(5) Uani 1 1 d . . .
H56 H 0.2260 0.4354 0.4128 0.026 Uiso 1 1 calc R . .
C C 0.44611(17) 0.55644(14) 0.38973(11) 0.0152(5) Uani 1 1 d . . .
C14 C 0.42412(18) 0.84165(15) 0.38536(11) 0.0184(5) Uani 1 1 d . A .
C16 C 0.43488(17) 0.70222(15) 0.33139(12) 0.0196(5) Uani 1 1 d . . .
H16 H 0.4393 0.6710 0.2930 0.024 Uiso 1 1 calc R . .
C15 C 0.42920(18) 0.79270(15) 0.33061(12) 0.0206(5) Uani 1 1 d . . .
H15 H 0.4288 0.8224 0.2915 0.025 Uiso 1 1 calc R . .
C11 C 0.43422(16) 0.65597(15) 0.38803(11) 0.0159(5) Uani 1 1 d . . .
C10 C 0.4191(2) 0.94215(16) 0.38394(14) 0.0350(4) Uani 1 1 d . . .
O7 O 0.17564(14) 0.25158(13) 0.26152(9) 0.0334(5) Uani 1 1 d . . .
C12 C 0.42323(18) 0.70360(14) 0.44253(11) 0.0168(5) Uani 1 1 d . . .
F61 F 0.18489(12) 0.38273(11) 0.67857(7) 0.0373(4) Uani 1 1 d . . .
O61 O 0.36997(13) 0.43521(11) 0.56108(8) 0.0239(4) Uani 1 1 d . . .
F62 F 0.33225(13) 0.41445(16) 0.69062(8) 0.0550(6) Uani 1 1 d . . .
O62 O 0.20182(14) 0.41398(14) 0.53911(9) 0.0390(5) Uani 1 1 d . . .
F63 F 0.23599(15) 0.51005(13) 0.65394(8) 0.0546(5) Uani 1 1 d . . .
C71 C 0.3237(2) 0.3077(2) 0.22396(14) 0.0346(7) Uani 1 1 d . . .
H71A H 0.3101 0.2929 0.1803 0.052 Uiso 1 1 calc R . .
H71B H 0.3554 0.2580 0.2443 0.052 Uiso 1 1 calc R . .
H71C H 0.3655 0.3593 0.2255 0.052 Uiso 1 1 calc R . .
C72 C 0.2321(2) 0.32779(18) 0.25740(14) 0.0317(7) Uani 1 1 d . . .
H72A H 0.2462 0.3500 0.2999 0.038 Uiso 1 1 calc R . .
H72B H 0.1969 0.3740 0.2345 0.038 Uiso 1 1 calc R . .
C73 C 0.0930(2) 0.2671(2) 0.29785(14) 0.0371(7) Uani 1 1 d . . .
H73A H 0.0523 0.3113 0.2769 0.044 Uiso 1 1 calc R . .
H73B H 0.1115 0.2905 0.3394 0.044 Uiso 1 1 calc R . .
C74 C 0.0387(2) 0.1834(2) 0.30582(16) 0.0429(8) Uani 1 1 d . . .
H74A H 0.0173 0.1623 0.2648 0.064 Uiso 1 1 calc R . .
H74B H -0.0168 0.1938 0.3326 0.064 Uiso 1 1 calc R . .
H74C H 0.0800 0.1392 0.3252 0.064 Uiso 1 1 calc R . .
C91 C 0.5072(5) 0.9749(3) 0.3518(3) 0.0350(4) Uani 0.465(3) 1 d P A 1
H91A H 0.5132 0.9466 0.3108 0.052 Uiso 0.465(3) 1 calc PR A 1
H91B H 0.5632 0.9609 0.3773 0.052 Uiso 0.465(3) 1 calc PR A 1
H91C H 0.5028 1.0387 0.3462 0.052 Uiso 0.465(3) 1 calc PR A 1
C93 C 0.3288(5) 0.9727(4) 0.3523(3) 0.0350(4) Uani 0.465(3) 1 d P A 1
H93A H 0.3306 0.9564 0.3080 0.052 Uiso 0.465(3) 1 calc PR A 1
H93B H 0.3235 1.0366 0.3560 0.052 Uiso 0.465(3) 1 calc PR A 1
H93C H 0.2737 0.9449 0.3723 0.052 Uiso 0.465(3) 1 calc PR A 1
C96 C 0.4181(5) 0.9817(3) 0.4509(3) 0.0350(4) Uani 0.465(3) 1 d P A 1
H96A H 0.4204 1.0459 0.4482 0.052 Uiso 0.465(3) 1 calc PR A 1
H96B H 0.4737 0.9605 0.4742 0.052 Uiso 0.465(3) 1 calc PR A 1
H96C H 0.3597 0.9637 0.4725 0.052 Uiso 0.465(3) 1 calc PR A 1
O63 O 0.29479(16) 0.29528(12) 0.58236(11) 0.0412(6) Uani 1 1 d . . .
C6 C 0.2578(2) 0.42570(18) 0.65383(12) 0.0262(6) Uani 1 1 d . . .
S6 S 0.28217(5) 0.38745(4) 0.57483(3) 0.02081(13) 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 2.051(2) . ?
Pd O61 2.1895(17) . ?
Pd P1 2.2745(6) . ?
Pd P2 2.3554(6) . ?
P1 C12 1.804(2) . ?
P1 C31 1.835(3) . ?
P1 C32 1.835(3) . ?
S C51 1.776(3) . ?
S C 1.840(2) . ?
P2 C22 1.817(2) . ?
P2 C42 1.840(2) . ?
P2 C41 1.845(2) . ?
C13 C14 1.383(3) . ?
C13 C12 1.400(3) . ?
C13 H13 0.9500 . ?
C20 C27 1.520(4) . ?
C20 C28 1.531(4) . ?
C20 C29 1.534(4) . ?
C20 C24 1.537(3) . ?
C19 C10 1.512(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 C10 1.471(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 C10 1.558(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 C23 1.391(3) . ?
C22 C21 1.401(3) . ?
C21 C26 1.389(3) . ?
C21 C 1.531(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C25 C26 1.390(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 C34 1.520(4) . ?
C31 C33 1.524(4) . ?
C31 H31 1.0000 . ?
C32 C36 1.524(4) . ?
C32 C35 1.529(3) . ?
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 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C43 1.522(4) . ?
C41 C44 1.532(3) . ?
C41 H41 1.0000 . ?
C42 C45 1.530(3) . ?
C42 C46 1.534(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 . ?
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 C56 1.386(3) . ?
C51 C52 1.386(3) . ?
C52 C53 1.388(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C C11 1.526(3) . ?
C14 C15 1.389(3) . ?
C14 C10 1.533(3) . ?
C16 C15 1.381(3) . ?
C16 C11 1.401(3) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C11 C12 1.381(3) . ?
C10 C91 1.500(7) . ?
C10 C93 1.509(7) . ?
C10 C96 1.553(7) . ?
O7 C72 1.408(3) . ?
O7 C73 1.415(3) . ?
F61 C6 1.324(3) . ?
O61 S6 1.4603(18) . ?
F62 C6 1.318(3) . ?
O62 S6 1.420(2) . ?
F63 C6 1.321(3) . ?
C71 C72 1.502(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.495(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O63 S6 1.424(2) . ?
C6 S6 1.818(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 O61 176.11(8) . . ?
C Pd P1 85.28(6) . . ?
O61 Pd P1 95.34(5) . . ?
C Pd P2 84.26(6) . . ?
O61 Pd P2 96.68(5) . . ?
P1 Pd P2 154.14(2) . . ?
C12 P1 C31 105.69(12) . . ?
C12 P1 C32 109.35(11) . . ?
C31 P1 C32 105.39(12) . . ?
C12 P1 Pd 102.82(7) . . ?
C31 P1 Pd 113.42(9) . . ?
C32 P1 Pd 119.38(8) . . ?
C51 S C 104.33(11) . . ?
C22 P2 C42 105.62(11) . . ?
C22 P2 C41 103.25(11) . . ?
C42 P2 C41 107.31(11) . . ?
C22 P2 Pd 95.43(8) . . ?
C42 P2 Pd 124.87(8) . . ?
C41 P2 Pd 116.56(8) . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C27 C20 C28 109.0(2) . . ?
C27 C20 C29 108.8(2) . . ?
C28 C20 C29 109.6(2) . . ?
C27 C20 C24 111.8(2) . . ?
C28 C20 C24 108.0(2) . . ?
C29 C20 C24 109.7(2) . . ?
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 . . ?
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 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 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 P2 123.43(18) . . ?
C21 C22 P2 116.06(18) . . ?
C26 C21 C22 118.0(2) . . ?
C26 C21 C 123.2(2) . . ?
C22 C21 C 118.9(2) . . ?
C24 C23 C22 122.1(2) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C25 C24 C23 117.4(2) . . ?
C25 C24 C20 123.1(2) . . ?
C23 C24 C20 119.3(2) . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 121.2(2) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
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 . . ?
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 . . ?
C34 C31 C33 111.4(2) . . ?
C34 C31 P1 111.2(2) . . ?
C33 C31 P1 109.89(19) . . ?
C34 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
P1 C31 H31 108.1 . . ?
C36 C32 C35 111.4(2) . . ?
C36 C32 P1 109.88(17) . . ?
C35 C32 P1 115.84(19) . . ?
C36 C32 H32 106.4 . . ?
C35 C32 H32 106.4 . . ?
P1 C32 H32 106.4 . . ?
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 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 . . ?
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 111.0(2) . . ?
C43 C41 P2 109.30(16) . . ?
C44 C41 P2 112.74(17) . . ?
C43 C41 H41 107.9 . . ?
C44 C41 H41 107.9 . . ?
P2 C41 H41 107.9 . . ?
C45 C42 C46 112.5(2) . . ?
C45 C42 P2 113.73(18) . . ?
C46 C42 P2 112.75(18) . . ?
C45 C42 H42 105.7 . . ?
C46 C42 H42 105.7 . . ?
P2 C42 H42 105.7 . . ?
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 . . ?
C56 C51 C52 119.7(2) . . ?
C56 C51 S 119.41(19) . . ?
C52 C51 S 120.8(2) . . ?
C51 C52 C53 119.6(2) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.3(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.3(2) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 119.5(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C51 120.5(3) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C11 C C21 113.81(19) . . ?
C11 C S 108.65(16) . . ?
C21 C S 104.00(15) . . ?
C11 C Pd 115.27(16) . . ?
C21 C Pd 108.22(15) . . ?
S C Pd 106.03(11) . . ?
C13 C14 C15 116.9(2) . . ?
C13 C14 C10 121.6(2) . . ?
C15 C14 C10 121.4(2) . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C16 C15 C14 121.9(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C12 C11 C16 117.7(2) . . ?
C12 C11 C 120.9(2) . . ?
C16 C11 C 121.3(2) . . ?
C18 C10 C91 68.7(4) . . ?
C18 C10 C93 134.9(3) . . ?
C91 C10 C93 112.5(4) . . ?
C18 C10 C19 110.0(4) . . ?
C91 C10 C19 142.3(4) . . ?
C18 C10 C14 111.2(3) . . ?
C91 C10 C14 107.7(3) . . ?
C93 C10 C14 110.8(3) . . ?
C19 C10 C14 107.5(3) . . ?
C91 C10 C96 107.5(4) . . ?
C93 C10 C96 106.6(4) . . ?
C19 C10 C96 71.1(4) . . ?
C14 C10 C96 111.7(3) . . ?
C18 C10 C17 108.6(4) . . ?
C91 C10 C17 45.2(3) . . ?
C93 C10 C17 69.6(4) . . ?
C19 C10 C17 107.9(4) . . ?
C14 C10 C17 111.6(3) . . ?
C96 C10 C17 134.6(3) . . ?
C72 O7 C73 110.9(2) . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 P1 114.35(16) . . ?
C13 C12 P1 125.15(19) . . ?
S6 O61 Pd 128.95(11) . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O7 C72 C71 110.1(2) . . ?
O7 C72 H72A 109.6 . . ?
C71 C72 H72A 109.6 . . ?
O7 C72 H72B 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.2 . . ?
O7 C73 C74 109.7(2) . . ?
O7 C73 H73A 109.7 . . ?
C74 C73 H73A 109.7 . . ?
O7 C73 H73B 109.7 . . ?
C74 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C10 C91 H91A 109.5 . . ?
C10 C91 H91B 109.5 . . ?
C10 C91 H91C 109.5 . . ?
C10 C93 H93A 109.5 . . ?
C10 C93 H93B 109.5 . . ?
C10 C93 H93C 109.5 . . ?
C10 C96 H96A 109.5 . . ?
C10 C96 H96B 109.5 . . ?
C10 C96 H96C 109.5 . . ?
F62 C6 F63 108.0(2) . . ?
F62 C6 F61 108.0(2) . . ?
F63 C6 F61 107.5(2) . . ?
F62 C6 S6 111.30(19) . . ?
F63 C6 S6 110.91(19) . . ?
F61 C6 S6 110.95(18) . . ?
O62 S6 O63 116.10(14) . . ?
O62 S6 O61 114.79(11) . . ?
O63 S6 O61 114.14(12) . . ?
O62 S6 C6 105.01(13) . . ?
O63 S6 C6 103.55(13) . . ?
O61 S6 C6 100.71(12) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_pc36
_database_code_depnum_ccdc_archive 'CCDC 1416514'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H74 P2 Pd S2'
_chemical_formula_weight         907.55

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

_symmetry_cell_setting           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                   11.297(3)
_cell_length_b                   11.590(3)
_cell_length_c                   36.768(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.926(4)
_cell_angle_gamma                90.00
_cell_volume                     4808(2)
_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          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9052
_exptl_absorpt_correction_T_max  0.9737
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            111329
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         28.81
_reflns_number_total             12309
_reflns_number_gt                10029
_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)+(0.0220P)²+1.5557P] 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         12309
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.006
_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 0.667550(14) 0.332256(14) 0.656333(4) 0.01272(4) Uani 1 1 d . . .
P1 P 0.60311(5) 0.17718(5) 0.623394(15) 0.01452(11) Uani 1 1 d . . .
P2 P 0.67856(5) 0.50065(5) 0.691691(16) 0.01466(11) Uani 1 1 d . . .
S2 S 0.62991(5) 0.51062(5) 0.600385(16) 0.01806(11) Uani 1 1 d . . .
S1 S 0.80739(5) 0.21561(5) 0.691088(16) 0.01966(12) Uani 1 1 d . . .
C C 0.52947(18) 0.42195(18) 0.62720(6) 0.0142(4) Uani 1 1 d . . .
C81 C 0.2603(14) 0.1856(13) 0.4810(4) 0.0382(4) Uani 0.192(3) 1 d P A 2
H81A H 0.2132 0.1391 0.4633 0.057 Uiso 0.192(3) 1 calc PR A 2
H81B H 0.3441 0.1816 0.4754 0.057 Uiso 0.192(3) 1 calc PR A 2
H81C H 0.2335 0.2660 0.4797 0.057 Uiso 0.192(3) 1 calc PR A 2
C82 C 0.2746(14) 0.0154(13) 0.5212(4) 0.0382(4) Uani 0.192(3) 1 d P A 2
H82A H 0.2204 -0.0250 0.5038 0.046 Uiso 0.192(3) 1 calc PR A 2
H82B H 0.2685 -0.0180 0.5455 0.046 Uiso 0.192(3) 1 calc PR A 2
H82C H 0.3561 0.0073 0.5136 0.046 Uiso 0.192(3) 1 calc PR A 2
C83 C 0.1085(14) 0.1602(14) 0.5274(4) 0.0382(4) Uani 0.192(3) 1 d P A 2
H83A H 0.0934 0.2432 0.5251 0.057 Uiso 0.192(3) 1 calc PR A 2
H83B H 0.0879 0.1341 0.5516 0.057 Uiso 0.192(3) 1 calc PR A 2
H83C H 0.0602 0.1187 0.5088 0.057 Uiso 0.192(3) 1 calc PR A 2
C11 C 0.45293(18) 0.34964(18) 0.60063(6) 0.0148(4) Uani 1 1 d . . .
C13 C 0.41212(19) 0.1660(2) 0.56986(6) 0.0188(4) Uani 1 1 d . . .
H13 H 0.4322 0.0871 0.5668 0.023 Uiso 1 1 calc R . .
C12 C 0.47787(19) 0.23220(19) 0.59562(6) 0.0155(4) Uani 1 1 d . . .
C14 C 0.3179(2) 0.2125(2) 0.54849(6) 0.0198(5) Uani 1 1 d . A .
C15 C 0.2953(2) 0.3298(2) 0.55301(6) 0.0200(4) Uani 1 1 d . . .
H15 H 0.2331 0.3649 0.5386 0.024 Uiso 1 1 calc R . .
C16 C 0.36096(19) 0.39710(19) 0.57800(6) 0.0175(4) Uani 1 1 d . . .
H16 H 0.3434 0.4770 0.5799 0.021 Uiso 1 1 calc R . .
C20 C 0.3832(2) 0.8244(2) 0.74525(7) 0.0260(5) Uani 1 1 d . . .
H20A H 0.4356 0.8630 0.7286 0.039 Uiso 1 1 calc R . .
H20B H 0.4305 0.7758 0.7623 0.039 Uiso 1 1 calc R . .
H20C H 0.3407 0.8826 0.7589 0.039 Uiso 1 1 calc R . .
C17 C 0.2437(3) 0.1355(3) 0.52208(8) 0.0382(4) Uani 1 1 d . . .
C21 C 0.46384(18) 0.49475(19) 0.65410(6) 0.0146(4) Uani 1 1 d . . .
C22 C 0.52960(18) 0.55551(19) 0.68147(6) 0.0148(4) Uani 1 1 d . . .
C23 C 0.47674(19) 0.63820(18) 0.70291(6) 0.0155(4) Uani 1 1 d . . .
H23 H 0.5249 0.6819 0.7198 0.019 Uiso 1 1 calc R . .
C24 C 0.35476(19) 0.6583(2) 0.70017(6) 0.0170(4) Uani 1 1 d . . .
C25 C 0.28803(19) 0.5872(2) 0.67633(6) 0.0198(5) Uani 1 1 d . . .
H25 H 0.2041 0.5931 0.6756 0.024 Uiso 1 1 calc R . .
C26 C 0.34027(19) 0.5081(2) 0.65364(6) 0.0185(4) Uani 1 1 d . . .
H26 H 0.2915 0.4623 0.6375 0.022 Uiso 1 1 calc R . .
C27 C 0.2936(2) 0.7492(2) 0.72323(6) 0.0190(5) Uani 1 1 d . . .
C29 C 0.2145(2) 0.6876(2) 0.74974(7) 0.0270(5) Uani 1 1 d . . .
H29A H 0.1541 0.6424 0.7360 0.040 Uiso 1 1 calc R . .
H29B H 0.1757 0.7448 0.7647 0.040 Uiso 1 1 calc R . .
H29C H 0.2630 0.6361 0.7655 0.040 Uiso 1 1 calc R . .
C28 C 0.2175(2) 0.8283(2) 0.69814(7) 0.0259(5) Uani 1 1 d . . .
H28A H 0.2678 0.8659 0.6807 0.039 Uiso 1 1 calc R . .
H28B H 0.1796 0.8871 0.7128 0.039 Uiso 1 1 calc R . .
H28C H 0.1565 0.7824 0.6849 0.039 Uiso 1 1 calc R . .
C18 C 0.1847(3) 0.0398(3) 0.54402(10) 0.0382(4) Uani 0.808(3) 1 d P A 1
H18A H 0.1391 -0.0112 0.5273 0.057 Uiso 0.808(3) 1 calc PR A 1
H18B H 0.1315 0.0749 0.5611 0.057 Uiso 0.808(3) 1 calc PR A 1
H18C H 0.2459 -0.0049 0.5575 0.057 Uiso 0.808(3) 1 calc PR A 1
C19 C 0.1480(3) 0.2012(3) 0.50109(11) 0.0382(4) Uani 0.808(3) 1 d P A 1
H19A H 0.1839 0.2630 0.4871 0.057 Uiso 0.808(3) 1 calc PR A 1
H19B H 0.0935 0.2348 0.5181 0.057 Uiso 0.808(3) 1 calc PR A 1
H19C H 0.1043 0.1487 0.4844 0.057 Uiso 0.808(3) 1 calc PR A 1
C10 C 0.3250(3) 0.0780(3) 0.49550(10) 0.0382(4) Uani 0.808(3) 1 d P A 1
H10A H 0.2786 0.0250 0.4796 0.057 Uiso 0.808(3) 1 calc PR A 1
H10B H 0.3873 0.0349 0.5092 0.057 Uiso 0.808(3) 1 calc PR A 1
H10C H 0.3613 0.1372 0.4806 0.057 Uiso 0.808(3) 1 calc PR A 1
C31 C 0.6946(2) 0.1043(2) 0.59014(6) 0.0197(5) Uani 1 1 d . . .
H31 H 0.6398 0.0597 0.5732 0.024 Uiso 1 1 calc R . .
C34 C 0.7847(2) 0.0192(2) 0.60713(7) 0.0285(6) Uani 1 1 d . . .
H34A H 0.8293 -0.0165 0.5879 0.043 Uiso 1 1 calc R . .
H34B H 0.7431 -0.0408 0.6203 0.043 Uiso 1 1 calc R . .
H34C H 0.8395 0.0602 0.6241 0.043 Uiso 1 1 calc R . .
C33 C 0.7547(2) 0.1963(2) 0.56757(7) 0.0263(5) Uani 1 1 d . . .
H33A H 0.7952 0.1591 0.5478 0.039 Uiso 1 1 calc R . .
H33B H 0.8124 0.2388 0.5832 0.039 Uiso 1 1 calc R . .
H33C H 0.6947 0.2499 0.5573 0.039 Uiso 1 1 calc R . .
C32 C 0.5481(2) 0.06348(19) 0.65326(6) 0.0187(5) Uani 1 1 d . . .
H32 H 0.6189 0.0311 0.6671 0.022 Uiso 1 1 calc R . .
C36 C 0.4858(2) -0.0380(2) 0.63387(7) 0.0284(6) Uani 1 1 d . . .
H36A H 0.4077 -0.0133 0.6240 0.043 Uiso 1 1 calc R . .
H36B H 0.4765 -0.1011 0.6512 0.043 Uiso 1 1 calc R . .
H36C H 0.5335 -0.0645 0.6140 0.043 Uiso 1 1 calc R . .
C35 C 0.4699(2) 0.1179(2) 0.68125(7) 0.0236(5) Uani 1 1 d . . .
H35A H 0.4009 0.1542 0.6687 0.035 Uiso 1 1 calc R . .
H35B H 0.5154 0.1763 0.6952 0.035 Uiso 1 1 calc R . .
H35C H 0.4432 0.0581 0.6978 0.035 Uiso 1 1 calc R . .
C46 C 0.7487(3) 0.7200(2) 0.66445(8) 0.0314(6) Uani 1 1 d . . .
H46A H 0.7457 0.6898 0.6395 0.047 Uiso 1 1 calc R . .
H46B H 0.8070 0.7826 0.6666 0.047 Uiso 1 1 calc R . .
H46C H 0.6705 0.7496 0.6701 0.047 Uiso 1 1 calc R . .
C45 C 0.9093(2) 0.5803(3) 0.68443(10) 0.0427(8) Uani 1 1 d . . .
H45A H 0.9133 0.5561 0.6590 0.064 Uiso 1 1 calc R . .
H45B H 0.9279 0.5145 0.7005 0.064 Uiso 1 1 calc R . .
H45C H 0.9668 0.6422 0.6896 0.064 Uiso 1 1 calc R . .
C44 C 0.7940(2) 0.4445(2) 0.75947(7) 0.0305(6) Uani 1 1 d . . .
H44A H 0.8276 0.3771 0.7477 0.046 Uiso 1 1 calc R . .
H44B H 0.7850 0.4278 0.7853 0.046 Uiso 1 1 calc R . .
H44C H 0.8470 0.5107 0.7571 0.046 Uiso 1 1 calc R . .
C43 C 0.5836(2) 0.3770(2) 0.74820(7) 0.0272(5) Uani 1 1 d . . .
H43A H 0.5077 0.3951 0.7354 0.041 Uiso 1 1 calc R . .
H43B H 0.5725 0.3713 0.7744 0.041 Uiso 1 1 calc R . .
H43C H 0.6135 0.3034 0.7393 0.041 Uiso 1 1 calc R . .
C42 C 0.7846(2) 0.6240(2) 0.69101(7) 0.0234(5) Uani 1 1 d . . .
H42 H 0.7877 0.6587 0.7159 0.028 Uiso 1 1 calc R . .
C41 C 0.6728(2) 0.4724(2) 0.74121(6) 0.0204(5) Uani 1 1 d . . .
H41 H 0.6436 0.5444 0.7528 0.024 Uiso 1 1 calc R . .
C51 C 0.94000(19) 0.2148(2) 0.66798(6) 0.0177(4) Uani 1 1 d . . .
C52 C 0.9666(2) 0.2989(2) 0.64256(7) 0.0221(5) Uani 1 1 d . . .
H52 H 0.9112 0.3587 0.6370 0.026 Uiso 1 1 calc R . .
C53 C 1.0734(2) 0.2963(2) 0.62527(8) 0.0302(6) Uani 1 1 d . . .
H53 H 1.0902 0.3544 0.6080 0.036 Uiso 1 1 calc R . .
C54 C 1.1551(2) 0.2096(3) 0.63303(8) 0.0309(6) Uani 1 1 d . . .
H54 H 1.2283 0.2084 0.6214 0.037 Uiso 1 1 calc R . .
C55 C 1.1294(2) 0.1251(2) 0.65777(7) 0.0286(6) Uani 1 1 d . . .
H55 H 1.1849 0.0650 0.6630 0.034 Uiso 1 1 calc R . .
C61 C 0.5376(2) 0.6066(2) 0.57342(7) 0.0211(5) Uani 1 1 d . . .
C62 C 0.4662(2) 0.6888(2) 0.58922(7) 0.0251(5) Uani 1 1 d . . .
H62 H 0.4684 0.6974 0.6149 0.030 Uiso 1 1 calc R . .
C63 C 0.3918(2) 0.7582(2) 0.56731(8) 0.0314(6) Uani 1 1 d . . .
H63 H 0.3412 0.8122 0.5782 0.038 Uiso 1 1 calc R . .
C64 C 0.3908(3) 0.7490(2) 0.52976(8) 0.0356(7) Uani 1 1 d . . .
H64 H 0.3391 0.7961 0.5150 0.043 Uiso 1 1 calc R . .
C65 C 0.4652(3) 0.6715(3) 0.51387(8) 0.0381(7) Uani 1 1 d . . .
H65 H 0.4669 0.6672 0.4881 0.046 Uiso 1 1 calc R . .
C66 C 0.5379(2) 0.5993(2) 0.53561(7) 0.0302(6) Uani 1 1 d . . .
H66 H 0.5878 0.5450 0.5246 0.036 Uiso 1 1 calc R . .
C71 C 1.0305(5) 0.7891(5) 0.59853(14) 0.0926(16) Uani 1 1 d . . .
H71A H 1.0488 0.8318 0.5765 0.139 Uiso 1 1 calc R . .
H71B H 1.0612 0.8314 0.6201 0.139 Uiso 1 1 calc R . .
H71C H 0.9444 0.7804 0.5995 0.139 Uiso 1 1 calc R . .
C72 C 1.0855(4) 0.6757(6) 0.59781(14) 0.097(2) Uani 1 1 d . . .
H72A H 1.0689 0.6351 0.6207 0.116 Uiso 1 1 calc R . .
H72B H 1.1724 0.6862 0.5975 0.116 Uiso 1 1 calc R . .
C73 C 1.0469(4) 0.6008(4) 0.56676(15) 0.0806(15) Uani 1 1 d . . .
H73A H 1.0550 0.6448 0.5440 0.097 Uiso 1 1 calc R . .
H73B H 1.1015 0.5342 0.5662 0.097 Uiso 1 1 calc R . .
C74 C 0.9260(4) 0.5569(4) 0.56704(12) 0.0699(12) Uani 1 1 d . . .
H74A H 0.8711 0.6235 0.5660 0.084 Uiso 1 1 calc R . .
H74B H 0.9163 0.5173 0.5905 0.084 Uiso 1 1 calc R . .
C75 C 0.8881(4) 0.4721(4) 0.53574(14) 0.0870(17) Uani 1 1 d . . .
H75A H 0.8951 0.5106 0.5122 0.130 Uiso 1 1 calc R . .
H75B H 0.8056 0.4484 0.5383 0.130 Uiso 1 1 calc R . .
H75C H 0.9395 0.4040 0.5370 0.130 Uiso 1 1 calc R . .
C56 C 1.0231(2) 0.1271(2) 0.67515(7) 0.0227(5) Uani 1 1 d . . .
H56 H 1.0066 0.0682 0.6921 0.027 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C 2.119(2) . ?
Pd P1 2.2666(7) . ?
Pd P2 2.3449(8) . ?
Pd S1 2.3980(7) . ?
P1 C12 1.818(2) . ?
P1 C32 1.844(2) . ?
P1 C31 1.846(2) . ?
P2 C22 1.820(2) . ?
P2 C41 1.854(2) . ?
P2 C42 1.866(2) . ?
S2 C61 1.789(2) . ?
S2 C 1.852(2) . ?
S1 C51 1.760(2) . ?
C C21 1.521(3) . ?
C C11 1.523(3) . ?
C81 C17 1.638(16) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C17 1.436(15) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C17 1.575(16) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C11 C12 1.404(3) . ?
C11 C16 1.409(3) . ?
C13 C14 1.399(3) . ?
C13 C12 1.402(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(3) . ?
C14 C17 1.536(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C20 C27 1.536(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 C19 1.503(5) . ?
C17 C10 1.528(5) . ?
C17 C18 1.543(5) . ?
C21 C26 1.404(3) . ?
C21 C22 1.409(3) . ?
C22 C23 1.395(3) . ?
C23 C24 1.396(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(3) . ?
C24 C27 1.538(3) . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.532(3) . ?
C27 C28 1.532(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C31 C34 1.528(3) . ?
C31 C33 1.531(3) . ?
C31 H31 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C35 1.526(3) . ?
C32 C36 1.528(3) . ?
C32 H32 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C46 C42 1.522(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 C42 1.528(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 C41 1.528(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 C41 1.526(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42 1.0000 . ?
C41 H41 1.0000 . ?
C51 C52 1.393(3) . ?
C51 C56 1.400(3) . ?
C52 C53 1.392(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.378(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(3) . ?
C55 H55 0.9500 . ?
C61 C66 1.393(4) . ?
C61 C62 1.394(3) . ?
C62 C63 1.390(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.454(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.482(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.457(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.557(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C Pd P1 84.89(6) . . ?
C Pd P2 83.61(6) . . ?
P1 Pd P2 164.32(2) . . ?
C Pd S1 173.64(6) . . ?
P1 Pd S1 91.29(3) . . ?
P2 Pd S1 99.15(3) . . ?
C12 P1 C32 107.99(11) . . ?
C12 P1 C31 103.58(10) . . ?
C32 P1 C31 106.54(11) . . ?
C12 P1 Pd 103.98(7) . . ?
C32 P1 Pd 110.94(8) . . ?
C31 P1 Pd 122.78(8) . . ?
C22 P2 C41 100.72(10) . . ?
C22 P2 C42 108.48(11) . . ?
C41 P2 C42 101.73(11) . . ?
C22 P2 Pd 98.86(7) . . ?
C41 P2 Pd 113.19(8) . . ?
C42 P2 Pd 130.25(8) . . ?
C61 S2 C 106.53(10) . . ?
C51 S1 Pd 107.43(8) . . ?
C21 C C11 116.28(18) . . ?
C21 C S2 111.75(15) . . ?
C11 C S2 107.88(15) . . ?
C21 C Pd 108.31(14) . . ?
C11 C Pd 115.69(14) . . ?
S2 C Pd 94.94(9) . . ?
C17 C81 H81A 109.5 . . ?
C17 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C17 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C17 C82 H82A 109.5 . . ?
C17 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C17 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C17 C83 H83A 109.5 . . ?
C17 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C17 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C12 C11 C16 116.6(2) . . ?
C12 C11 C 120.44(19) . . ?
C16 C11 C 122.78(19) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 P1 123.91(17) . . ?
C11 C12 P1 114.97(16) . . ?
C15 C14 C13 116.6(2) . . ?
C15 C14 C17 123.0(2) . . ?
C13 C14 C17 120.4(2) . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C11 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C27 C20 H20A 109.5 . . ?
C27 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C27 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C82 C17 C19 130.5(6) . . ?
C82 C17 C10 53.6(7) . . ?
C19 C17 C10 109.4(3) . . ?
C82 C17 C14 116.9(6) . . ?
C19 C17 C14 112.7(2) . . ?
C10 C17 C14 109.4(2) . . ?
C82 C17 C18 55.1(7) . . ?
C19 C17 C18 108.3(3) . . ?
C10 C17 C18 108.1(3) . . ?
C14 C17 C18 108.9(2) . . ?
C82 C17 C83 114.7(9) . . ?
C19 C17 C83 45.2(6) . . ?
C10 C17 C83 140.9(6) . . ?
C14 C17 C83 108.5(6) . . ?
C18 C17 C83 67.6(7) . . ?
C82 C17 C81 106.4(9) . . ?
C19 C17 C81 57.3(6) . . ?
C10 C17 C81 57.6(6) . . ?
C14 C17 C81 107.0(5) . . ?
C18 C17 C81 144.1(6) . . ?
C83 C17 C81 102.0(8) . . ?
C26 C21 C22 116.2(2) . . ?
C26 C21 C 124.79(19) . . ?
C22 C21 C 119.01(18) . . ?
C23 C22 C21 121.46(19) . . ?
C23 C22 P2 122.79(16) . . ?
C21 C22 P2 114.91(16) . . ?
C22 C23 C24 121.6(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 116.5(2) . . ?
C25 C24 C27 120.45(19) . . ?
C23 C24 C27 123.0(2) . . ?
C26 C25 C24 122.3(2) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C29 C27 C28 109.54(19) . . ?
C29 C27 C20 108.6(2) . . ?
C28 C27 C20 108.2(2) . . ?
C29 C27 C24 108.92(19) . . ?
C28 C27 C24 109.38(19) . . ?
C20 C27 C24 112.12(19) . . ?
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 . . ?
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 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C10 H10A 109.5 . . ?
C17 C10 H10B 109.5 . . ?
C17 C10 H10C 109.5 . . ?
C34 C31 C33 111.6(2) . . ?
C34 C31 P1 114.11(17) . . ?
C33 C31 P1 108.58(16) . . ?
C34 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
P1 C31 H31 107.4 . . ?
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 . . ?
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 . . ?
C35 C32 C36 111.4(2) . . ?
C35 C32 P1 109.31(16) . . ?
C36 C32 P1 115.67(17) . . ?
C35 C32 H32 106.7 . . ?
C36 C32 H32 106.7 . . ?
P1 C32 H32 106.7 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C46 C42 C45 111.0(2) . . ?
C46 C42 P2 114.79(17) . . ?
C45 C42 P2 110.24(18) . . ?
C46 C42 H42 106.8 . . ?
C45 C42 H42 106.8 . . ?
P2 C42 H42 106.8 . . ?
C43 C41 C44 110.9(2) . . ?
C43 C41 P2 110.48(16) . . ?
C44 C41 P2 113.15(18) . . ?
C43 C41 H41 107.3 . . ?
C44 C41 H41 107.3 . . ?
P2 C41 H41 107.3 . . ?
C52 C51 C56 117.9(2) . . ?
C52 C51 S1 122.58(18) . . ?
C56 C51 S1 119.49(18) . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C66 C61 C62 119.2(2) . . ?
C66 C61 S2 119.00(19) . . ?
C62 C61 S2 121.81(19) . . ?
C63 C62 C61 120.0(2) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.5(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.1(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 120.3(3) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C71 C72 C73 115.7(4) . . ?
C71 C72 H72A 108.3 . . ?
C73 C72 H72A 108.3 . . ?
C71 C72 H72B 108.3 . . ?
C73 C72 H72B 108.3 . . ?
H72A C72 H72B 107.4 . . ?
C74 C73 C72 116.0(4) . . ?
C74 C73 H73A 108.3 . . ?
C72 C73 H73A 108.3 . . ?
C74 C73 H73B 108.3 . . ?
C72 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 C75 116.0(4) . . ?
C73 C74 H74A 108.3 . . ?
C75 C74 H74A 108.3 . . ?
C73 C74 H74B 108.3 . . ?
C75 C74 H74B 108.3 . . ?
H74A C74 H74B 107.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C55 C56 C51 120.9(2) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.078
