# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pc43
_database_code_depnum_ccdc_archive 'CCDC 1436940'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2016-03-22 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 N P2 Pd'
_chemical_formula_weight         723.23

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'

_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                   9.9475(7)
_cell_length_b                   13.7704(10)
_cell_length_c                   14.6585(10)
_cell_angle_alpha                98.9950(19)
_cell_angle_beta                 100.8508(18)
_cell_angle_gamma                97.3666(18)
_cell_volume                     1921.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             766
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            47002
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6761
_reflns_number_gt                6096
_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)+(0.0290P)²+1.4353P] 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         6761
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.807045(15) 0.837234(11) 0.651654(11) 0.01836(6) Uani 1 1 d . . .
P1 P 0.94622(5) 0.73444(4) 0.59103(4) 0.01883(12) Uani 1 1 d . . .
P2 P 0.72522(5) 0.95588(4) 0.74369(4) 0.01631(11) Uani 1 1 d . . .
C11 C 1.1011(2) 0.84841(15) 0.75360(15) 0.0216(4) Uani 1 1 d . . .
C10 C 1.3847(2) 0.63478(15) 0.80883(15) 0.0219(4) Uani 1 1 d . . .
C12 C 1.0976(2) 0.76051(15) 0.68804(15) 0.0212(4) Uani 1 1 d . . .
C13 C 1.1935(2) 0.69736(15) 0.70509(14) 0.0201(4) Uani 1 1 d . . .
H13 H 1.1915 0.6411 0.6579 0.024 Uiso 1 1 calc R . .
C14 C 1.2931(2) 0.71367(15) 0.78937(14) 0.0187(4) Uani 1 1 d . . .
C15 C 1.2961(2) 0.80055(15) 0.85418(14) 0.0204(4) Uani 1 1 d . . .
H15 H 1.3628 0.8146 0.9121 0.024 Uiso 1 1 calc R . .
C16 C 1.2045(2) 0.86679(15) 0.83653(15) 0.0219(4) Uani 1 1 d . . .
H16 H 1.2121 0.9259 0.8816 0.026 Uiso 1 1 calc R . .
C17 C 1.2916(2) 0.53418(17) 0.79930(18) 0.0315(5) Uani 1 1 d . . .
H17A H 1.2355 0.5146 0.7348 0.047 Uiso 1 1 calc R . .
H17B H 1.2303 0.5403 0.8443 0.047 Uiso 1 1 calc R . .
H17C H 1.3495 0.4835 0.8127 0.047 Uiso 1 1 calc R . .
H H 0.567(2) 0.7349(17) 0.5891(16) 0.018(6) Uiso 1 1 d . . .
C18 C 1.4784(2) 0.62452(17) 0.73701(16) 0.0272(5) Uani 1 1 d . . .
H18A H 1.4210 0.6084 0.6728 0.041 Uiso 1 1 calc R . .
H18B H 1.5326 0.5712 0.7477 0.041 Uiso 1 1 calc R . .
H18C H 1.5414 0.6875 0.7446 0.041 Uiso 1 1 calc R . .
C19 C 1.4750(2) 0.65969(18) 0.90832(16) 0.0324(5) Uani 1 1 d . . .
H19A H 1.5321 0.6076 0.9176 0.049 Uiso 1 1 calc R . .
H19B H 1.4157 0.6635 0.9547 0.049 Uiso 1 1 calc R . .
H19C H 1.5353 0.7239 0.9166 0.049 Uiso 1 1 calc R . .
C20 C 1.0087(2) 1.31771(15) 0.91878(15) 0.0229(5) Uani 1 1 d . . .
C21 C 1.0034(2) 1.00972(15) 0.78150(14) 0.0212(4) Uani 1 1 d . . .
C22 C 0.8807(2) 1.04791(15) 0.79158(14) 0.0180(4) Uani 1 1 d . . .
C23 C 0.8849(2) 1.14537(15) 0.83526(14) 0.0197(4) Uani 1 1 d . . .
H23 H 0.8003 1.1683 0.8410 0.024 Uiso 1 1 calc R . .
C25 C 1.1306(2) 1.17412(15) 0.85831(14) 0.0208(4) Uani 1 1 d . . .
H25 H 1.2173 1.2171 0.8802 0.025 Uiso 1 1 calc R . .
C24 C 1.0097(2) 1.21086(14) 0.87106(14) 0.0187(4) Uani 1 1 d . . .
C C 0.9900(2) 0.90616(17) 0.73555(17) 0.0328(6) Uani 1 1 d . . .
C26 C 1.1282(2) 1.07709(16) 0.81488(15) 0.0234(5) Uani 1 1 d . . .
H26 H 1.2130 1.0554 0.8074 0.028 Uiso 1 1 calc R . .
C27 C 1.1552(2) 1.37241(16) 0.96651(17) 0.0305(5) Uani 1 1 d . . .
H27A H 1.2116 1.3765 0.9188 0.046 Uiso 1 1 calc R . .
H27B H 1.1976 1.3359 1.0136 0.046 Uiso 1 1 calc R . .
H27C H 1.1500 1.4398 0.9976 0.046 Uiso 1 1 calc R . .
C28 C 0.9231(2) 1.31690(17) 0.99557(17) 0.0333(5) Uani 1 1 d . . .
H28A H 0.8267 1.2869 0.9665 0.050 Uiso 1 1 calc R . .
H28B H 0.9259 1.3854 1.0276 0.050 Uiso 1 1 calc R . .
H28C H 0.9618 1.2779 1.0416 0.050 Uiso 1 1 calc R . .
C29 C 0.9448(3) 1.37390(16) 0.84366(18) 0.0336(6) Uani 1 1 d . . .
H29A H 1.0012 1.3753 0.7957 0.050 Uiso 1 1 calc R . .
H29B H 0.9419 1.4422 0.8735 0.050 Uiso 1 1 calc R . .
H29C H 0.8503 1.3401 0.8138 0.050 Uiso 1 1 calc R . .
C33 C 0.8449(3) 0.57378(18) 0.66251(18) 0.0342(5) Uani 1 1 d . . .
H33A H 0.7621 0.6035 0.6691 0.051 Uiso 1 1 calc R . .
H33B H 0.9188 0.6004 0.7186 0.051 Uiso 1 1 calc R . .
H33C H 0.8228 0.5013 0.6560 0.051 Uiso 1 1 calc R . .
C32 C 1.0043(2) 0.75898(16) 0.48335(16) 0.0254(5) Uani 1 1 d . . .
H32 H 0.9221 0.7388 0.4295 0.031 Uiso 1 1 calc R . .
C31 C 0.8932(2) 0.59885(15) 0.57522(15) 0.0213(4) Uani 1 1 d . . .
H31 H 0.9763 0.5665 0.5691 0.026 Uiso 1 1 calc R . .
C35 C 1.0509(3) 0.87130(18) 0.4935(2) 0.0409(6) Uani 1 1 d . . .
H35A H 1.0668 0.8863 0.4329 0.061 Uiso 1 1 calc R . .
H35B H 1.1370 0.8923 0.5416 0.061 Uiso 1 1 calc R . .
H35C H 0.9786 0.9071 0.5126 0.061 Uiso 1 1 calc R . .
C34 C 0.7813(2) 0.55835(16) 0.48587(17) 0.0316(5) Uani 1 1 d . . .
H34A H 0.8154 0.5753 0.4309 0.047 Uiso 1 1 calc R . .
H34B H 0.6980 0.5880 0.4909 0.047 Uiso 1 1 calc R . .
H34C H 0.7588 0.4858 0.4785 0.047 Uiso 1 1 calc R . .
C36 C 1.1169(3) 0.70061(19) 0.45876(18) 0.0350(6) Uani 1 1 d . . .
H36A H 1.0838 0.6291 0.4517 0.053 Uiso 1 1 calc R . .
H36B H 1.2003 0.7203 0.5094 0.053 Uiso 1 1 calc R . .
H36C H 1.1391 0.7149 0.3994 0.053 Uiso 1 1 calc R . .
C42 C 0.5909(2) 1.02208(15) 0.69125(15) 0.0199(4) Uani 1 1 d . . .
H42 H 0.5840 1.0799 0.7398 0.024 Uiso 1 1 calc R . .
C43 C 0.7850(3) 0.8700(2) 0.90187(18) 0.0418(6) Uani 1 1 d . . .
H43A H 0.8081 0.8156 0.8590 0.063 Uiso 1 1 calc R . .
H43B H 0.7527 0.8439 0.9538 0.063 Uiso 1 1 calc R . .
H43C H 0.8676 0.9209 0.9275 0.063 Uiso 1 1 calc R . .
C44 C 0.6275(3) 0.99892(19) 0.91265(17) 0.0387(6) Uani 1 1 d . . .
H44A H 0.5496 1.0238 0.8772 0.058 Uiso 1 1 calc R . .
H44B H 0.7059 1.0535 0.9368 0.058 Uiso 1 1 calc R . .
H44C H 0.5993 0.9725 0.9657 0.058 Uiso 1 1 calc R . .
C45 C 0.4494(2) 0.95419(16) 0.66134(16) 0.0248(5) Uani 1 1 d . . .
H45A H 0.3794 0.9912 0.6336 0.037 Uiso 1 1 calc R . .
H45B H 0.4236 0.9315 0.7168 0.037 Uiso 1 1 calc R . .
H45C H 0.4547 0.8964 0.6145 0.037 Uiso 1 1 calc R . .
C46 C 0.6345(2) 1.06190(17) 0.60822(16) 0.0288(5) Uani 1 1 d . . .
H46A H 0.6435 1.0061 0.5605 0.043 Uiso 1 1 calc R . .
H46B H 0.7239 1.1064 0.6303 0.043 Uiso 1 1 calc R . .
H46C H 0.5643 1.0988 0.5804 0.043 Uiso 1 1 calc R . .
C51 C 0.58263(19) 0.74656(14) 0.47172(14) 0.0172(4) Uani 1 1 d . . .
C52 C 0.6592(2) 0.79960(15) 0.41853(15) 0.0211(4) Uani 1 1 d . . .
H52 H 0.7357 0.8495 0.4507 0.025 Uiso 1 1 calc R . .
C53 C 0.6262(2) 0.78118(17) 0.32081(15) 0.0256(5) Uani 1 1 d . . .
H53 H 0.6815 0.8182 0.2878 0.031 Uiso 1 1 calc R . .
C54 C 0.5144(2) 0.71004(17) 0.26939(15) 0.0264(5) Uani 1 1 d . . .
C55 C 0.4375(2) 0.65787(16) 0.32107(15) 0.0252(5) Uani 1 1 d . . .
H55 H 0.3602 0.6090 0.2883 0.030 Uiso 1 1 calc R . .
C56 C 0.4698(2) 0.67466(15) 0.41869(15) 0.0212(4) Uani 1 1 d . . .
H56 H 0.4144 0.6367 0.4510 0.025 Uiso 1 1 calc R . .
C57 C 0.4784(3) 0.6920(2) 0.16280(16) 0.0382(6) Uani 1 1 d . . .
H57A H 0.5596 0.6763 0.1381 0.057 Uiso 1 1 calc R . .
H57B H 0.4505 0.7519 0.1417 0.057 Uiso 1 1 calc R . .
H57C H 0.4018 0.6360 0.1393 0.057 Uiso 1 1 calc R . .
N N 0.61756(18) 0.76538(14) 0.56737(12) 0.0199(4) Uani 1 1 d . . .
C41 C 0.6706(2) 0.91642(16) 0.84770(15) 0.0258(5) Uani 1 1 d . . .
H41 H 0.5878 0.8629 0.8236 0.031 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 2.019(2) . ?
Pd N 2.0787(18) . ?
Pd P2 2.2841(5) . ?
Pd P1 2.2983(5) . ?
P1 C12 1.821(2) . ?
P1 C31 1.840(2) . ?
P1 C32 1.844(2) . ?
P2 C22 1.817(2) . ?
P2 C42 1.831(2) . ?
P2 C41 1.847(2) . ?
C11 C16 1.402(3) . ?
C11 C12 1.415(3) . ?
C11 C 1.451(3) . ?
C10 C19 1.524(3) . ?
C10 C14 1.532(3) . ?
C10 C18 1.534(3) . ?
C10 C17 1.536(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.398(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(3) . ?
C15 C16 1.388(3) . ?
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 . ?
C20 C24 1.529(3) . ?
C20 C29 1.531(3) . ?
C20 C27 1.533(3) . ?
C20 C28 1.535(3) . ?
C21 C26 1.405(3) . ?
C21 C22 1.413(3) . ?
C21 C 1.457(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.396(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.382(3) . ?
C25 C24 1.396(3) . ?
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 . ?
C33 C31 1.521(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C36 1.524(3) . ?
C32 C35 1.532(3) . ?
C32 H32 1.0000 . ?
C31 C34 1.526(3) . ?
C31 H31 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C42 C46 1.522(3) . ?
C42 C45 1.533(3) . ?
C42 H42 1.0000 . ?
C43 C41 1.529(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C41 1.524(3) . ?
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 N 1.354(3) . ?
C51 C52 1.407(3) . ?
C51 C56 1.411(3) . ?
C52 C53 1.383(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(3) . ?
C54 C57 1.509(3) . ?
C55 C56 1.382(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N H 0.76(2) . ?
C41 H41 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
C Pd N 178.97(9) . . ?
C Pd P2 81.80(6) . . ?
N Pd P2 97.79(5) . . ?
C Pd P1 82.15(6) . . ?
N Pd P1 98.20(5) . . ?
P2 Pd P1 163.689(19) . . ?
C12 P1 C31 103.37(9) . . ?
C12 P1 C32 108.03(10) . . ?
C31 P1 C32 106.95(10) . . ?
C12 P1 Pd 100.58(7) . . ?
C31 P1 Pd 118.47(7) . . ?
C32 P1 Pd 117.77(7) . . ?
C22 P2 C42 106.81(9) . . ?
C22 P2 C41 105.16(10) . . ?
C42 P2 C41 106.28(10) . . ?
C22 P2 Pd 101.61(7) . . ?
C42 P2 Pd 120.79(7) . . ?
C41 P2 Pd 114.74(7) . . ?
C16 C11 C12 116.58(18) . . ?
C16 C11 C 124.86(19) . . ?
C12 C11 C 118.18(18) . . ?
C19 C10 C14 112.17(17) . . ?
C19 C10 C18 108.99(18) . . ?
C14 C10 C18 110.09(17) . . ?
C19 C10 C17 107.65(18) . . ?
C14 C10 C17 108.99(17) . . ?
C18 C10 C17 108.87(18) . . ?
C13 C12 C11 121.13(19) . . ?
C13 C12 P1 125.28(15) . . ?
C11 C12 P1 113.18(15) . . ?
C12 C13 C14 122.21(18) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 116.42(18) . . ?
C13 C14 C10 119.61(18) . . ?
C15 C14 C10 123.85(18) . . ?
C16 C15 C14 122.09(19) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C11 121.46(18) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C20 C29 108.57(17) . . ?
C24 C20 C27 111.92(17) . . ?
C29 C20 C27 109.06(18) . . ?
C24 C20 C28 109.84(17) . . ?
C29 C20 C28 109.99(19) . . ?
C27 C20 C28 107.45(18) . . ?
C26 C21 C22 116.22(18) . . ?
C26 C21 C 125.83(19) . . ?
C22 C21 C 117.93(19) . . ?
C23 C22 C21 121.35(18) . . ?
C23 C22 P2 125.91(15) . . ?
C21 C22 P2 112.74(15) . . ?
C22 C23 C24 122.05(18) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C26 C25 C24 122.06(19) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C23 C24 C25 116.60(18) . . ?
C23 C24 C20 119.99(17) . . ?
C25 C24 C20 123.39(18) . . ?
C11 C C21 121.98(19) . . ?
C11 C Pd 118.57(15) . . ?
C21 C Pd 119.30(15) . . ?
C25 C26 C21 121.67(19) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
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 . . ?
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 111.24(19) . . ?
C36 C32 P1 114.12(16) . . ?
C35 C32 P1 108.91(16) . . ?
C36 C32 H32 107.4 . . ?
C35 C32 H32 107.4 . . ?
P1 C32 H32 107.4 . . ?
C33 C31 C34 111.27(19) . . ?
C33 C31 P1 109.42(14) . . ?
C34 C31 P1 111.89(15) . . ?
C33 C31 H31 108.0 . . ?
C34 C31 H31 108.0 . . ?
P1 C31 H31 108.0 . . ?
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 . . ?
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 . . ?
C46 C42 C45 111.79(18) . . ?
C46 C42 P2 108.71(14) . . ?
C45 C42 P2 111.01(14) . . ?
C46 C42 H42 108.4 . . ?
C45 C42 H42 108.4 . . ?
P2 C42 H42 108.4 . . ?
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 . . ?
N C51 C52 120.79(19) . . ?
N C51 C56 123.67(19) . . ?
C52 C51 C56 115.54(18) . . ?
C53 C52 C51 121.8(2) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 122.0(2) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C55 C54 C53 116.66(19) . . ?
C55 C54 C57 122.0(2) . . ?
C53 C54 C57 121.3(2) . . ?
C56 C55 C54 122.1(2) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C55 C56 C51 121.8(2) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?
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 . . ?
C51 N Pd 126.94(15) . . ?
C51 N H 112.3(18) . . ?
Pd N H 119.0(17) . . ?
C44 C41 C43 111.3(2) . . ?
C44 C41 P2 114.06(16) . . ?
C43 C41 P2 109.61(16) . . ?
C44 C41 H41 107.2 . . ?
C43 C41 H41 107.2 . . ?
P2 C41 H41 107.2 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.527
_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_pc40b
_database_code_depnum_ccdc_archive 'CCDC 1436941'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H62 N P2 Pd'
_chemical_formula_weight         785.30

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.2994(14)
_cell_length_b                   17.5268(14)
_cell_length_c                   15.9561(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.775(3)
_cell_angle_gamma                90.00
_cell_volume                     4718.8(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          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            50505
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4154
_reflns_number_gt                3778
_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)+(0.0332P)²+2.5824P] 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         4154
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.63131(3) 0.45974(2) 0.37636(3) 0.01879(11) Uani 1 1 d . . .
N N 0.5000 0.31863(12) 0.2500 0.0246(5) Uani 1 2 d S . .
C C 0.5000 0.55672(14) 0.2500 0.0222(5) Uani 1 2 d S . .
Pd Pd 0.5000 0.441231(10) 0.2500 0.01763(7) Uani 1 2 d S . .
C11 C 0.57372(10) 0.59663(10) 0.28824(13) 0.0222(4) Uani 1 1 d . . .
C10 C 0.80519(12) 0.70037(11) 0.39744(16) 0.0348(5) Uani 1 1 d . . .
C12 C 0.64563(11) 0.55754(10) 0.35315(13) 0.0219(4) Uani 1 1 d . . .
C13 C 0.71865(11) 0.59130(11) 0.39028(14) 0.0253(4) Uani 1 1 d . . .
H13 H 0.7656 0.5633 0.4353 0.030 Uiso 1 1 calc R . .
C14 C 0.72503(11) 0.66519(11) 0.36329(14) 0.0286(4) Uani 1 1 d . . .
C15 C 0.65382(12) 0.70351(11) 0.29699(15) 0.0325(5) Uani 1 1 d . . .
H15 H 0.6560 0.7536 0.2759 0.039 Uiso 1 1 calc R . .
C16 C 0.58089(12) 0.67163(11) 0.26115(14) 0.0283(4) Uani 1 1 d . . .
H16 H 0.5344 0.7005 0.2173 0.034 Uiso 1 1 calc R . .
C17 C 0.80785(14) 0.78470(12) 0.42291(18) 0.0443(6) Uani 1 1 d . . .
H17A H 0.7658 0.8121 0.3634 0.066 Uiso 1 1 calc R . .
H17B H 0.8594 0.8061 0.4437 0.066 Uiso 1 1 calc R . .
H17C H 0.8001 0.7901 0.4780 0.066 Uiso 1 1 calc R . .
C18 C 0.81714(16) 0.69292(15) 0.3115(2) 0.0599(8) Uani 1 1 d . . .
H18A H 0.8198 0.6388 0.2981 0.090 Uiso 1 1 calc R . .
H18B H 0.8667 0.7182 0.3303 0.090 Uiso 1 1 calc R . .
H18C H 0.7726 0.7170 0.2507 0.090 Uiso 1 1 calc R . .
C19 C 0.87322(14) 0.66097(17) 0.4919(2) 0.0726(9) Uani 1 1 d . . .
H19A H 0.8779 0.6082 0.4757 0.109 Uiso 1 1 calc R . .
H19B H 0.8625 0.6613 0.5447 0.109 Uiso 1 1 calc R . .
H19C H 0.9228 0.6882 0.5159 0.109 Uiso 1 1 calc R . .
C21 C 0.65540(11) 0.45620(11) 0.50644(13) 0.0263(4) Uani 1 1 d . . .
H21 H 0.6467 0.4025 0.5193 0.032 Uiso 1 1 calc R . .
C22 C 0.71085(11) 0.40597(10) 0.38065(14) 0.0243(4) Uani 1 1 d . . .
H22 H 0.7625 0.4289 0.4348 0.029 Uiso 1 1 calc R . .
C23 C 0.59758(13) 0.50631(13) 0.51392(16) 0.0372(5) Uani 1 1 d . . .
H23A H 0.6074 0.5600 0.5073 0.056 Uiso 1 1 calc R . .
H23B H 0.6050 0.4983 0.5794 0.056 Uiso 1 1 calc R . .
H23C H 0.5432 0.4929 0.4599 0.056 Uiso 1 1 calc R . .
C24 C 0.74111(12) 0.47677(14) 0.58793(15) 0.0398(5) Uani 1 1 d . . .
H24A H 0.7770 0.4413 0.5847 0.060 Uiso 1 1 calc R . .
H24B H 0.7492 0.4732 0.6544 0.060 Uiso 1 1 calc R . .
H24C H 0.7521 0.5290 0.5770 0.060 Uiso 1 1 calc R . .
C25 C 0.70521(13) 0.41267(13) 0.28225(16) 0.0367(5) Uani 1 1 d . . .
H25A H 0.6559 0.3889 0.2281 0.055 Uiso 1 1 calc R . .
H25B H 0.7506 0.3868 0.2885 0.055 Uiso 1 1 calc R . .
H25C H 0.7055 0.4667 0.2665 0.055 Uiso 1 1 calc R . .
C26 C 0.71066(12) 0.32295(11) 0.40863(17) 0.0365(5) Uani 1 1 d . . .
H26A H 0.6621 0.2981 0.3547 0.055 Uiso 1 1 calc R . .
H26B H 0.7130 0.3206 0.4716 0.055 Uiso 1 1 calc R . .
H26C H 0.7568 0.2967 0.4176 0.055 Uiso 1 1 calc R . .
C31 C 0.48248(10) 0.28236(11) 0.16480(15) 0.0279(4) Uani 1 1 d . . .
C32 C 0.44830(11) 0.20830(12) 0.13526(17) 0.0389(5) Uani 1 1 d . . .
H32 H 0.4408 0.1794 0.1796 0.047 Uiso 1 1 calc R . .
C33 C 0.42575(13) 0.17757(15) 0.0427(2) 0.0539(7) Uani 1 1 d . . .
H33 H 0.4043 0.1275 0.0258 0.065 Uiso 1 1 calc R . .
C34 C 0.43374(14) 0.21792(17) -0.0255(2) 0.0571(8) Uani 1 1 d . . .
H34 H 0.4169 0.1966 -0.0892 0.069 Uiso 1 1 calc R . .
C35 C 0.46666(13) 0.28965(15) 0.00073(16) 0.0459(6) Uani 1 1 d . . .
H35 H 0.4727 0.3183 -0.0451 0.055 Uiso 1 1 calc R . .
C36 C 0.49112(11) 0.32041(12) 0.09395(14) 0.0322(5) Uani 1 1 d . . .
H36 H 0.5149 0.3696 0.1106 0.039 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
P C12 1.8110(17) . ?
P C22 1.8376(18) . ?
P C21 1.8500(18) . ?
P Pd 2.3021(5) . ?
N C31 1.357(2) . ?
N C31 1.357(2) 2_655 ?
N Pd 2.149(2) . ?
C C11 1.444(2) . ?
C C11 1.444(2) 2_655 ?
C Pd 2.024(2) . ?
Pd P 2.3021(5) 2_655 ?
C11 C12 1.412(3) . ?
C11 C16 1.416(3) . ?
C10 C17 1.526(3) . ?
C10 C18 1.526(3) . ?
C10 C14 1.529(3) . ?
C10 C19 1.530(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(3) . ?
C15 C16 1.375(3) . ?
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 . ?
C21 C23 1.523(3) . ?
C21 C24 1.527(3) . ?
C21 H21 1.0000 . ?
C22 C25 1.514(3) . ?
C22 C26 1.523(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C36 1.405(3) . ?
C31 C32 1.423(3) . ?
C32 C33 1.389(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 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 P C22 104.80(8) . . ?
C12 P C21 106.78(8) . . ?
C22 P C21 105.20(9) . . ?
C12 P Pd 101.17(6) . . ?
C22 P Pd 121.73(6) . . ?
C21 P Pd 115.66(6) . . ?
C31 N C31 124.1(2) . 2_655 ?
C31 N Pd 117.94(12) . . ?
C31 N Pd 117.94(12) 2_655 . ?
C11 C C11 122.1(2) . 2_655 ?
C11 C Pd 118.97(11) . . ?
C11 C Pd 118.97(11) 2_655 . ?
C Pd N 180.0 . . ?
C Pd P 81.900(12) . . ?
N Pd P 98.100(12) . . ?
C Pd P 81.900(12) . 2_655 ?
N Pd P 98.100(12) . 2_655 ?
P Pd P 163.80(2) . 2_655 ?
C12 C11 C16 115.76(16) . . ?
C12 C11 C 118.75(16) . . ?
C16 C11 C 125.36(17) . . ?
C17 C10 C18 108.82(18) . . ?
C17 C10 C14 111.02(17) . . ?
C18 C10 C14 108.33(18) . . ?
C17 C10 C19 107.2(2) . . ?
C18 C10 C19 109.9(2) . . ?
C14 C10 C19 111.57(17) . . ?
C13 C12 C11 122.03(16) . . ?
C13 C12 P 124.87(14) . . ?
C11 C12 P 113.04(13) . . ?
C12 C13 C14 121.72(17) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 116.43(17) . . ?
C13 C14 C10 121.87(17) . . ?
C15 C14 C10 121.53(17) . . ?
C16 C15 C14 122.70(18) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 121.33(18) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C21 C24 111.10(16) . . ?
C23 C21 P 109.52(13) . . ?
C24 C21 P 114.38(13) . . ?
C23 C21 H21 107.2 . . ?
C24 C21 H21 107.2 . . ?
P C21 H21 107.2 . . ?
C25 C22 C26 111.53(17) . . ?
C25 C22 P 111.30(13) . . ?
C26 C22 P 110.84(13) . . ?
C25 C22 H22 107.7 . . ?
C26 C22 H22 107.7 . . ?
P C22 H22 107.7 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N C31 C36 120.22(18) . . ?
N C31 C32 124.5(2) . . ?
C36 C31 C32 115.00(19) . . ?
C33 C32 C31 121.2(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 123.2(2) . . ?
C35 C36 H36 118.4 . . ?
C31 C36 H36 118.4 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.048




# 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 0.010 420 87 ' '
2 -0.000 0.500 -0.008 420 87 ' '

####################################################################### 
# 
# 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_pc44
_database_code_depnum_ccdc_archive 'CCDC 1436942'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2016-03-22 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 H59 K P2 Pd'
_chemical_formula_weight         747.31

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.989(3)
_cell_length_b                   12.0603(10)
_cell_length_c                   23.568(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.879(4)
_cell_angle_gamma                90.00
_cell_volume                     7616.1(12)
_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          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            90845
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6712
_reflns_number_gt                5799
_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)+(0.0346P)²+1.5863P] 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         6712
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.042544(6) 0.781187(13) 0.093928(7) 0.01601(6) Uani 1 1 d . . .
P1 P -0.03530(2) 0.70860(5) 0.07545(3) 0.02182(14) Uani 1 1 d . . .
K2 K 0.0000 0.90423(8) 0.2500 0.0378(2) Uani 1 2 d S . .
P2 P 0.11202(2) 0.87644(5) 0.13175(2) 0.01898(13) Uani 1 1 d . . .
C C 0.00435(8) 0.91767(18) 0.12240(9) 0.0177(5) Uani 1 1 d . . .
C10 C -0.21394(8) 0.8679(2) 0.11379(11) 0.0265(5) Uani 1 1 d . . .
C11 C -0.04919(8) 0.91110(18) 0.12137(9) 0.0186(5) Uani 1 1 d . . .
C12 C -0.07573(8) 0.81553(19) 0.09731(10) 0.0217(5) Uani 1 1 d . . .
C13 C -0.12711(9) 0.80309(19) 0.09665(10) 0.0241(5) Uani 1 1 d . . .
H13 H -0.1423 0.7377 0.0802 0.029 Uiso 1 1 calc R . .
C15 C -0.13161(9) 0.9687(2) 0.14729(13) 0.0376(7) Uani 1 1 d . . .
H15 H -0.1500 1.0207 0.1666 0.045 Uiso 1 1 calc R . .
C14 C -0.15714(8) 0.88093(19) 0.11867(10) 0.0220(5) Uani 1 1 d . . .
C16 C -0.08056(10) 0.9837(2) 0.14885(13) 0.0359(7) Uani 1 1 d . . .
H16 H -0.0649(10) 1.044(2) 0.1715(12) 0.041(8) Uiso 1 1 d . . .
C17 C -0.23774(10) 0.9537(3) 0.14899(14) 0.0475(8) Uani 1 1 d . . .
H17A H -0.2299 1.0282 0.1360 0.071 Uiso 1 1 calc R . .
H17B H -0.2247 0.9453 0.1894 0.071 Uiso 1 1 calc R . .
H17C H -0.2740 0.9432 0.1444 0.071 Uiso 1 1 calc R . .
C5 C 0.07820(9) 0.6421(2) 0.05736(11) 0.0252(5) Uani 1 1 d . . .
H5B H 0.0909(9) 0.593(2) 0.0890(11) 0.029(7) Uiso 1 1 d . . .
H5A H 0.0512(10) 0.604(2) 0.0338(11) 0.031(7) Uiso 1 1 d . . .
C18 C -0.23563(10) 0.8813(3) 0.05164(13) 0.0565(9) Uani 1 1 d . . .
H18A H -0.2282 0.9559 0.0385 0.085 Uiso 1 1 calc R . .
H18B H -0.2719 0.8708 0.0481 0.085 Uiso 1 1 calc R . .
H18C H -0.2208 0.8260 0.0283 0.085 Uiso 1 1 calc R . .
C19 C -0.22805(11) 0.7531(3) 0.13385(19) 0.0602(10) Uani 1 1 d . . .
H19A H -0.2145 0.6964 0.1102 0.090 Uiso 1 1 calc R . .
H19B H -0.2645 0.7465 0.1304 0.090 Uiso 1 1 calc R . .
H19C H -0.2142 0.7428 0.1739 0.090 Uiso 1 1 calc R . .
C20 C 0.12494(9) 1.27972(19) 0.23522(10) 0.0249(5) Uani 1 1 d . . .
C21 C 0.03330(8) 1.01061(18) 0.14598(9) 0.0189(5) Uani 1 1 d . . .
C22 C 0.08662(8) 1.00268(18) 0.15874(9) 0.0191(5) Uani 1 1 d . . .
C24 C 0.09491(9) 1.18521(19) 0.20441(10) 0.0220(5) Uani 1 1 d . . .
C23 C 0.11499(8) 1.08563(19) 0.18808(10) 0.0227(5) Uani 1 1 d . . .
H23 H 0.1498 1.0736 0.1974 0.027 Uiso 1 1 calc R . .
C27 C 0.09845(12) 1.3215(3) 0.28479(13) 0.0493(8) Uani 1 1 d . . .
H27A H 0.0650 1.3476 0.2702 0.074 Uiso 1 1 calc R . .
H27B H 0.1176 1.3826 0.3040 0.074 Uiso 1 1 calc R . .
H27C H 0.0958 1.2610 0.3120 0.074 Uiso 1 1 calc R . .
C26 C 0.01486(9) 1.1181(2) 0.15825(12) 0.0346(6) Uani 1 1 d . . .
H26 H -0.0192 1.1344 0.1463 0.041 Uiso 1 1 calc R . .
C25 C 0.04403(9) 1.1987(2) 0.18638(13) 0.0355(6) Uani 1 1 d . . .
H25 H 0.0289 1.2673 0.1940 0.043 Uiso 1 1 calc R . .
C28 C 0.12824(11) 1.3756(2) 0.19344(12) 0.0403(7) Uani 1 1 d . . .
H28A H 0.1451 1.3504 0.1612 0.060 Uiso 1 1 calc R . .
H28B H 0.1472 1.4367 0.2130 0.060 Uiso 1 1 calc R . .
H28C H 0.0945 1.4012 0.1794 0.060 Uiso 1 1 calc R . .
C29 C 0.17765(10) 1.2444(2) 0.25852(12) 0.0377(7) Uani 1 1 d . . .
H29A H 0.1957 1.2214 0.2268 0.057 Uiso 1 1 calc R . .
H29B H 0.1760 1.1821 0.2850 0.057 Uiso 1 1 calc R . .
H29C H 0.1951 1.3067 0.2787 0.057 Uiso 1 1 calc R . .
C31 C -0.05742(9) 0.6628(2) 0.00203(10) 0.0274(5) Uani 1 1 d . . .
H31 H -0.0378 0.5948 -0.0050 0.033 Uiso 1 1 calc R . .
C32 C -0.04818(9) 0.5887(2) 0.12049(11) 0.0281(6) Uani 1 1 d . . .
H32 H -0.0851 0.5762 0.1161 0.034 Uiso 1 1 calc R . .
C33 C -0.04488(12) 0.7479(3) -0.04066(13) 0.0377(7) Uani 1 1 d . . .
H33C H -0.0545(12) 0.725(3) -0.0776(15) 0.051(9) Uiso 1 1 d . . .
H33B H -0.0635(11) 0.816(3) -0.0355(12) 0.040(8) Uiso 1 1 d . . .
H33A H -0.0112(13) 0.765(2) -0.0361(13) 0.045(9) Uiso 1 1 d . . .
C34 C -0.11257(9) 0.6305(2) -0.01002(13) 0.0393(7) Uani 1 1 d . . .
H34A H -0.1186 0.5943 -0.0474 0.059 Uiso 1 1 calc R . .
H34B H -0.1333 0.6972 -0.0100 0.059 Uiso 1 1 calc R . .
H34C H -0.1211 0.5794 0.0197 0.059 Uiso 1 1 calc R . .
C36 C -0.02327(10) 0.4819(2) 0.10375(12) 0.0332(6) Uani 1 1 d . . .
H36A H -0.0361 0.4621 0.0644 0.050 Uiso 1 1 calc R . .
H36B H -0.0306 0.4220 0.1296 0.050 Uiso 1 1 calc R . .
H36C H 0.0129 0.4931 0.1065 0.050 Uiso 1 1 calc R . .
C35 C -0.03142(12) 0.6165(2) 0.18297(12) 0.0430(7) Uani 1 1 d . . .
H35A H 0.0050 0.6247 0.1888 0.065 Uiso 1 1 calc R . .
H35B H -0.0414 0.5566 0.2073 0.065 Uiso 1 1 calc R . .
H35C H -0.0471 0.6860 0.1929 0.065 Uiso 1 1 calc R . .
C43 C 0.18009(10) 0.7135(2) 0.17619(12) 0.0346(6) Uani 1 1 d . . .
H43A H 0.1576 0.6558 0.1588 0.052 Uiso 1 1 calc R . .
H43B H 0.2004 0.6834 0.2099 0.052 Uiso 1 1 calc R . .
H43C H 0.2020 0.7387 0.1484 0.052 Uiso 1 1 calc R . .
C44 C 0.11497(12) 0.7734(3) 0.23639(12) 0.0378(7) Uani 1 1 d . . .
H44C H 0.0881(12) 0.724(2) 0.2165(13) 0.045(9) Uiso 1 1 d . . .
H44B H 0.1332(12) 0.732(3) 0.2656(14) 0.046(9) Uiso 1 1 d . . .
H44A H 0.0999(11) 0.836(3) 0.2517(13) 0.046(9) Uiso 1 1 d . . .
C45 C 0.13226(13) 0.9873(3) 0.03519(16) 0.0455(8) Uani 1 1 d . . .
H45A H 0.1230(13) 1.055(3) 0.0480(14) 0.062(11) Uiso 1 1 d . . .
H45B H 0.1031(13) 0.952(3) 0.0171(13) 0.053(10) Uiso 1 1 d . . .
H45C H 0.1525(13) 1.003(3) 0.0087(15) 0.058(10) Uiso 1 1 d . . .
C46 C 0.20533(10) 0.9760(3) 0.11179(14) 0.0465(8) Uani 1 1 d . . .
H46A H 0.2295 0.9829 0.0841 0.070 Uiso 1 1 calc R . .
H46B H 0.2200 0.9323 0.1446 0.070 Uiso 1 1 calc R . .
H46C H 0.1966 1.0499 0.1247 0.070 Uiso 1 1 calc R . .
C51 C 0.11661(9) 0.6687(2) 0.01925(10) 0.0256(5) Uani 1 1 d . . .
C52 C 0.16562(9) 0.6305(2) 0.02957(11) 0.0294(6) Uani 1 1 d . . .
H52 H 0.1752 0.5865 0.0625 0.035 Uiso 1 1 calc R . .
C53 C 0.20072(10) 0.6551(2) -0.00706(13) 0.0421(7) Uani 1 1 d . . .
H53 H 0.2338 0.6276 0.0010 0.050 Uiso 1 1 calc R . .
C54 C 0.18797(12) 0.7191(3) -0.05510(14) 0.0516(8) Uani 1 1 d . . .
H54 H 0.2119 0.7355 -0.0803 0.062 Uiso 1 1 calc R . .
C55 C 0.14040(13) 0.7586(3) -0.06582(13) 0.0557(9) Uani 1 1 d . . .
H55 H 0.1314 0.8042 -0.0983 0.067 Uiso 1 1 calc R . .
C56 C 0.10535(10) 0.7327(3) -0.02987(12) 0.0395(7) Uani 1 1 d . . .
H56 H 0.0723 0.7596 -0.0389 0.047 Uiso 1 1 calc R . .
C42 C 0.15828(9) 0.9180(2) 0.08351(11) 0.0274(5) Uani 1 1 d . . .
H42 H 0.1695 0.8483 0.0659 0.033 Uiso 1 1 calc R . .
C41 C 0.14946(9) 0.8110(2) 0.19381(10) 0.0274(5) Uani 1 1 d . . .
H41 H 0.1729 0.8678 0.2127 0.033 Uiso 1 1 calc R . .
K1 K 0.0000 1.0000 0.0000 0.0363(2) Uani 1 2 d S . .


_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 2.095(2) . ?
Pd C5 2.163(2) . ?
Pd P1 2.2695(6) . ?
Pd P2 2.2868(6) . ?
Pd K1 3.5460(3) . ?
P1 C12 1.804(2) . ?
P1 C31 1.846(2) . ?
P1 C32 1.852(3) . ?
K2 C21 2.998(2) 2 ?
K2 C21 2.998(2) . ?
K2 C 3.028(2) 2 ?
K2 C 3.028(2) . ?
K2 C11 3.162(2) 2 ?
K2 C11 3.162(2) . ?
K2 C16 3.176(3) 2 ?
K2 C16 3.176(3) . ?
K2 C26 3.420(3) 2 ?
K2 C26 3.420(3) . ?
K2 C44 3.530(3) 2 ?
K2 C44 3.530(3) . ?
K2 H16 2.93(3) . ?
K2 H44A 2.82(3) . ?
P2 C22 1.816(2) . ?
P2 C41 1.852(2) . ?
P2 C42 1.855(2) . ?
C C21 1.439(3) . ?
C C11 1.444(3) . ?
C K1 3.040(2) . ?
C10 C17 1.517(4) . ?
C10 C18 1.520(4) . ?
C10 C19 1.525(4) . ?
C10 C14 1.532(3) . ?
C11 C16 1.426(3) . ?
C11 C12 1.437(3) . ?
C11 K1 3.465(2) . ?
C12 C13 1.393(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.386(4) . ?
C15 C14 1.393(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.97(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C5 C51 1.486(3) . ?
C5 H5B 0.98(3) . ?
C5 H5A 0.98(3) . ?
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 C29 1.523(4) . ?
C20 C27 1.526(4) . ?
C20 C28 1.528(4) . ?
C20 C24 1.531(3) . ?
C21 C26 1.430(3) . ?
C21 C22 1.438(3) . ?
C21 K1 3.453(2) . ?
C22 C23 1.392(3) . ?
C24 C23 1.391(3) . ?
C24 C25 1.397(3) . ?
C23 H23 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 C25 1.371(4) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
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 1.504(4) . ?
C31 C34 1.532(3) . ?
C31 H31 1.0000 . ?
C32 C35 1.525(4) . ?
C32 C36 1.526(3) . ?
C32 H32 1.0000 . ?
C33 K1 3.369(3) . ?
C33 H33C 0.92(3) . ?
C33 H33B 0.98(3) . ?
C33 H33A 0.93(3) . ?
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 . ?
C43 C41 1.523(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C41 1.518(4) . ?
C44 H44C 1.01(3) . ?
C44 H44B 0.94(3) . ?
C44 H44A 0.95(3) . ?
C45 C42 1.516(4) . ?
C45 H45A 0.91(4) . ?
C45 H45B 0.95(3) . ?
C45 H45C 0.90(4) . ?
C46 C42 1.531(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.394(3) . ?
C51 C56 1.395(4) . ?
C52 C53 1.388(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.364(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C42 H42 1.0000 . ?
C41 H41 1.0000 . ?
K1 C 3.040(2) 5_575 ?
K1 C33 3.369(3) 5_575 ?
K1 C21 3.453(2) 5_575 ?
K1 C11 3.465(2) 5_575 ?
K1 Pd 3.5460(3) 5_575 ?
K1 H33B 2.87(3) . ?
K1 H33A 2.96(3) . ?
K1 H45B 2.82(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 C5 175.02(9) . . ?
C Pd P1 83.38(6) . . ?
C5 Pd P1 94.03(7) . . ?
C Pd P2 83.83(6) . . ?
C5 Pd P2 99.30(7) . . ?
P1 Pd P2 164.91(2) . . ?
C Pd K1 58.68(6) . . ?
C5 Pd K1 117.03(7) . . ?
P1 Pd K1 86.801(17) . . ?
P2 Pd K1 93.357(17) . . ?
C12 P1 C31 110.05(11) . . ?
C12 P1 C32 103.49(11) . . ?
C31 P1 C32 103.99(11) . . ?
C12 P1 Pd 104.31(8) . . ?
C31 P1 Pd 118.90(8) . . ?
C32 P1 Pd 115.11(8) . . ?
C21 K2 C21 129.34(9) 2 . ?
C21 K2 C 27.63(6) 2 2 ?
C21 K2 C 147.16(7) . 2 ?
C21 K2 C 147.16(7) 2 . ?
C21 K2 C 27.63(6) . . ?
C K2 C 173.86(9) 2 . ?
C21 K2 C11 48.50(6) 2 2 ?
C21 K2 C11 129.81(6) . 2 ?
C K2 C11 26.88(6) 2 2 ?
C K2 C11 152.77(6) . 2 ?
C21 K2 C11 129.81(6) 2 . ?
C21 K2 C11 48.50(6) . . ?
C K2 C11 152.77(6) 2 . ?
C K2 C11 26.88(6) . . ?
C11 K2 C11 177.00(9) 2 . ?
C21 K2 C16 60.16(6) 2 2 ?
C21 K2 C16 103.84(7) . 2 ?
C K2 C16 48.92(6) 2 2 ?
C K2 C16 128.67(7) . 2 ?
C11 K2 C16 26.01(6) 2 2 ?
C11 K2 C16 151.99(7) . 2 ?
C21 K2 C16 103.84(7) 2 . ?
C21 K2 C16 60.16(6) . . ?
C K2 C16 128.67(7) 2 . ?
C K2 C16 48.92(6) . . ?
C11 K2 C16 151.99(7) 2 . ?
C11 K2 C16 26.01(6) . . ?
C16 K2 C16 144.87(10) 2 . ?
C21 K2 C26 24.64(6) 2 2 ?
C21 K2 C26 105.28(7) . 2 ?
C K2 C26 46.39(6) 2 2 ?
C K2 C26 127.52(7) . 2 ?
C11 K2 C26 56.05(6) 2 2 ?
C11 K2 C26 121.26(6) . 2 ?
C16 K2 C26 54.51(7) 2 2 ?
C16 K2 C26 97.20(7) . 2 ?
C21 K2 C26 105.28(7) 2 . ?
C21 K2 C26 24.64(6) . . ?
C K2 C26 127.52(7) 2 . ?
C K2 C26 46.39(6) . . ?
C11 K2 C26 121.26(6) 2 . ?
C11 K2 C26 56.05(6) . . ?
C16 K2 C26 97.20(7) 2 . ?
C16 K2 C26 54.51(7) . . ?
C26 K2 C26 82.10(9) 2 . ?
C21 K2 C44 76.36(6) 2 2 ?
C21 K2 C44 128.20(6) . 2 ?
C K2 C44 78.15(6) 2 2 ?
C K2 C44 104.67(6) . 2 ?
C11 K2 C44 101.38(6) 2 2 ?
C11 K2 C44 79.98(6) . 2 ?
C16 K2 C44 126.65(7) 2 2 ?
C16 K2 C44 70.91(7) . 2 ?
C26 K2 C44 96.24(7) 2 2 ?
C26 K2 C44 124.44(7) . 2 ?
C21 K2 C44 128.20(6) 2 . ?
C21 K2 C44 76.36(6) . . ?
C K2 C44 104.67(6) 2 . ?
C K2 C44 78.15(6) . . ?
C11 K2 C44 79.98(6) 2 . ?
C11 K2 C44 101.38(6) . . ?
C16 K2 C44 70.91(7) 2 . ?
C16 K2 C44 126.65(7) . . ?
C26 K2 C44 124.44(7) 2 . ?
C26 K2 C44 96.24(7) . . ?
C44 K2 C44 126.90(12) 2 . ?
C21 K2 H16 93.1(6) 2 . ?
C21 K2 H16 56.8(5) . . ?
C K2 H16 120.3(6) 2 . ?
C K2 H16 55.5(6) . . ?
C11 K2 H16 137.8(6) 2 . ?
C11 K2 H16 39.5(6) . . ?
C16 K2 H16 127.2(6) 2 . ?
C16 K2 H16 17.7(6) . . ?
C26 K2 H16 81.8(6) 2 . ?
C26 K2 H16 43.3(6) . . ?
C44 K2 H16 81.3(6) 2 . ?
C44 K2 H16 131.8(6) . . ?
C21 K2 H44A 119.6(6) 2 . ?
C21 K2 H44A 75.9(6) . . ?
C K2 H44A 98.7(6) 2 . ?
C K2 H44A 83.1(6) . . ?
C11 K2 H44A 72.7(6) 2 . ?
C11 K2 H44A 108.3(6) . . ?
C16 K2 H44A 60.6(6) 2 . ?
C16 K2 H44A 131.9(6) . . ?
C26 K2 H44A 113.3(6) 2 . ?
C26 K2 H44A 92.6(6) . . ?
C44 K2 H44A 136.0(6) 2 . ?
C44 K2 H44A 11.4(6) . . ?
H16 K2 H44A 132.7(8) . . ?
C22 P2 C41 105.89(11) . . ?
C22 P2 C42 107.37(11) . . ?
C41 P2 C42 104.79(11) . . ?
C22 P2 Pd 103.38(7) . . ?
C41 P2 Pd 115.99(8) . . ?
C42 P2 Pd 118.51(8) . . ?
C21 C C11 123.02(19) . . ?
C21 C Pd 118.06(15) . . ?
C11 C Pd 118.76(15) . . ?
C21 C K2 75.05(12) . . ?
C11 C K2 81.73(12) . . ?
Pd C K2 110.80(8) . . ?
C21 C K1 93.99(13) . . ?
C11 C K1 94.42(13) . . ?
Pd C K1 85.25(7) . . ?
K2 C K1 163.40(8) . . ?
C17 C10 C18 108.3(2) . . ?
C17 C10 C19 108.2(2) . . ?
C18 C10 C19 108.3(3) . . ?
C17 C10 C14 112.0(2) . . ?
C18 C10 C14 109.1(2) . . ?
C19 C10 C14 110.8(2) . . ?
C16 C11 C12 112.1(2) . . ?
C16 C11 C 127.3(2) . . ?
C12 C11 C 120.06(19) . . ?
C16 C11 K2 77.56(15) . . ?
C12 C11 K2 119.31(15) . . ?
C C11 K2 71.39(12) . . ?
C16 C11 K1 119.46(16) . . ?
C12 C11 K1 98.31(14) . . ?
C C11 K1 61.02(11) . . ?
K2 C11 K1 129.89(7) . . ?
C13 C12 C11 122.6(2) . . ?
C13 C12 P1 123.72(18) . . ?
C11 C12 P1 113.33(16) . . ?
C14 C13 C12 123.4(2) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C16 C15 C14 123.0(2) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C13 C14 C15 114.8(2) . . ?
C13 C14 C10 121.9(2) . . ?
C15 C14 C10 123.2(2) . . ?
C15 C16 C11 123.4(2) . . ?
C15 C16 K2 124.7(2) . . ?
C11 C16 K2 76.43(14) . . ?
C15 C16 H16 118.5(17) . . ?
C11 C16 H16 118.0(17) . . ?
K2 C16 H16 66.5(17) . . ?
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 . . ?
C51 C5 Pd 116.71(17) . . ?
C51 C5 H5B 112.6(15) . . ?
Pd C5 H5B 107.3(15) . . ?
C51 C5 H5A 106.6(15) . . ?
Pd C5 H5A 104.8(15) . . ?
H5B C5 H5A 108(2) . . ?
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 . . ?
C29 C20 C27 108.6(2) . . ?
C29 C20 C28 108.7(2) . . ?
C27 C20 C28 108.2(2) . . ?
C29 C20 C24 112.4(2) . . ?
C27 C20 C24 109.8(2) . . ?
C28 C20 C24 109.0(2) . . ?
C26 C21 C22 112.4(2) . . ?
C26 C21 C 126.7(2) . . ?
C22 C21 C 120.83(19) . . ?
C26 C21 K2 94.42(15) . . ?
C22 C21 K2 101.02(14) . . ?
C C21 K2 77.32(12) . . ?
C26 C21 K1 100.35(15) . . ?
C22 C21 K1 109.91(13) . . ?
C C21 K1 61.44(11) . . ?
K2 C21 K1 136.98(7) . . ?
C23 C22 C21 122.2(2) . . ?
C23 C22 P2 124.63(17) . . ?
C21 C22 P2 113.13(16) . . ?
C23 C24 C25 114.7(2) . . ?
C23 C24 C20 124.9(2) . . ?
C25 C24 C20 120.2(2) . . ?
C24 C23 C22 123.3(2) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
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 . . ?
C25 C26 C21 123.2(2) . . ?
C25 C26 K2 109.5(2) . . ?
C21 C26 K2 60.94(13) . . ?
C25 C26 H26 118.4 . . ?
C21 C26 H26 118.4 . . ?
K2 C26 H26 99.2 . . ?
C26 C25 C24 123.4(2) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
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 109.9(2) . . ?
C33 C31 P1 110.45(18) . . ?
C34 C31 P1 116.59(18) . . ?
C33 C31 H31 106.4 . . ?
C34 C31 H31 106.4 . . ?
P1 C31 H31 106.4 . . ?
C35 C32 C36 110.3(2) . . ?
C35 C32 P1 109.10(17) . . ?
C36 C32 P1 113.08(17) . . ?
C35 C32 H32 108.1 . . ?
C36 C32 H32 108.1 . . ?
P1 C32 H32 108.1 . . ?
C31 C33 K1 121.85(18) . . ?
C31 C33 H33C 111(2) . . ?
K1 C33 H33C 126(2) . . ?
C31 C33 H33B 109.2(17) . . ?
K1 C33 H33B 51.6(17) . . ?
H33C C33 H33B 106(3) . . ?
C31 C33 H33A 111.8(19) . . ?
K1 C33 H33A 56.5(19) . . ?
H33C C33 H33A 110(3) . . ?
H33B C33 H33A 108(3) . . ?
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 . . ?
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 K2 122.83(18) . . ?
C41 C44 H44C 109.4(17) . . ?
K2 C44 H44C 73.6(17) . . ?
C41 C44 H44B 109.6(19) . . ?
K2 C44 H44B 124.0(19) . . ?
H44C C44 H44B 108(2) . . ?
C41 C44 H44A 109.8(19) . . ?
K2 C44 H44A 35.8(18) . . ?
H44C C44 H44A 109(2) . . ?
H44B C44 H44A 111(3) . . ?
C42 C45 H45A 111(2) . . ?
C42 C45 H45B 112(2) . . ?
H45A C45 H45B 108(3) . . ?
C42 C45 H45C 112(2) . . ?
H45A C45 H45C 104(3) . . ?
H45B C45 H45C 109(3) . . ?
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 115.8(2) . . ?
C52 C51 C5 122.6(2) . . ?
C56 C51 C5 121.5(2) . . ?
C53 C52 C51 121.7(3) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C53 118.9(3) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 122.5(3) . . ?
C55 C56 H56 118.7 . . ?
C51 C56 H56 118.7 . . ?
C45 C42 C46 111.1(2) . . ?
C45 C42 P2 108.90(18) . . ?
C46 C42 P2 116.14(19) . . ?
C45 C42 H42 106.7 . . ?
C46 C42 H42 106.7 . . ?
P2 C42 H42 106.7 . . ?
C44 C41 C43 110.2(2) . . ?
C44 C41 P2 109.25(18) . . ?
C43 C41 P2 112.09(17) . . ?
C44 C41 H41 108.4 . . ?
C43 C41 H41 108.4 . . ?
P2 C41 H41 108.4 . . ?
C K1 C 180.0 5_575 . ?
C K1 C33 86.95(7) 5_575 5_575 ?
C K1 C33 93.05(7) . 5_575 ?
C K1 C33 93.05(7) 5_575 . ?
C K1 C33 86.95(7) . . ?
C33 K1 C33 180.0 5_575 . ?
C K1 C21 24.58(5) 5_575 5_575 ?
C K1 C21 155.42(5) . 5_575 ?
C33 K1 C21 111.02(6) 5_575 5_575 ?
C33 K1 C21 68.98(6) . 5_575 ?
C K1 C21 155.42(5) 5_575 . ?
C K1 C21 24.58(5) . . ?
C33 K1 C21 68.98(6) 5_575 . ?
C33 K1 C21 111.02(6) . . ?
C21 K1 C21 180.00(7) 5_575 . ?
C K1 C11 155.44(5) 5_575 . ?
C K1 C11 24.56(5) . . ?
C33 K1 C11 101.81(7) 5_575 . ?
C33 K1 C11 78.19(7) . . ?
C21 K1 C11 137.01(5) 5_575 . ?
C21 K1 C11 42.99(5) . . ?
C K1 C11 24.56(5) 5_575 5_575 ?
C K1 C11 155.44(5) . 5_575 ?
C33 K1 C11 78.19(7) 5_575 5_575 ?
C33 K1 C11 101.81(7) . 5_575 ?
C21 K1 C11 42.99(5) 5_575 5_575 ?
C21 K1 C11 137.01(5) . 5_575 ?
C11 K1 C11 180.00(7) . 5_575 ?
C K1 Pd 143.93(4) 5_575 . ?
C K1 Pd 36.07(4) . . ?
C33 K1 Pd 114.55(5) 5_575 . ?
C33 K1 Pd 65.45(5) . . ?
C21 K1 Pd 128.37(4) 5_575 . ?
C21 K1 Pd 51.63(4) . . ?
C11 K1 Pd 51.81(4) . . ?
C11 K1 Pd 128.19(4) 5_575 . ?
C K1 Pd 36.07(4) 5_575 5_575 ?
C K1 Pd 143.93(4) . 5_575 ?
C33 K1 Pd 65.45(5) 5_575 5_575 ?
C33 K1 Pd 114.55(5) . 5_575 ?
C21 K1 Pd 51.63(4) 5_575 5_575 ?
C21 K1 Pd 128.37(4) . 5_575 ?
C11 K1 Pd 128.19(4) . 5_575 ?
C11 K1 Pd 51.81(4) 5_575 5_575 ?
Pd K1 Pd 180.0 . 5_575 ?
C K1 H33B 91.3(6) 5_575 . ?
C K1 H33B 88.7(6) . . ?
C33 K1 H33B 164.5(6) 5_575 . ?
C33 K1 H33B 15.5(6) . . ?
C21 K1 H33B 66.8(6) 5_575 . ?
C21 K1 H33B 113.2(6) . . ?
C11 K1 H33B 74.1(6) . . ?
C11 K1 H33B 105.9(6) 5_575 . ?
Pd K1 H33B 75.1(6) . . ?
Pd K1 H33B 104.9(6) 5_575 . ?
C K1 H33A 92.8(6) 5_575 . ?
C K1 H33A 87.2(6) . . ?
C33 K1 H33A 164.9(6) 5_575 . ?
C33 K1 H33A 15.1(6) . . ?
C21 K1 H33A 70.9(6) 5_575 . ?
C21 K1 H33A 109.1(6) . . ?
C11 K1 H33A 84.5(6) . . ?
C11 K1 H33A 95.5(6) 5_575 . ?
Pd K1 H33A 58.8(6) . . ?
Pd K1 H33A 121.2(6) 5_575 . ?
H33B K1 H33A 30.5(8) . . ?
C K1 H45B 97.3(6) 5_575 . ?
C K1 H45B 82.7(6) . . ?
C33 K1 H45B 80.2(7) 5_575 . ?
C33 K1 H45B 99.8(7) . . ?
C21 K1 H45B 105.6(6) 5_575 . ?
C21 K1 H45B 74.4(6) . . ?
C11 K1 H45B 106.7(6) . . ?
C11 K1 H45B 73.3(6) 5_575 . ?
Pd K1 H45B 61.2(7) . . ?
Pd K1 H45B 118.8(7) 5_575 . ?
H33B K1 H45B 115.3(9) . . ?
H33A K1 H45B 84.8(10) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.067


_vrf_PLAT410_pc44                
;
RESPONSE:  This is due to the close contact
between K and the aromatic carbon atoms.

;
####################################################################### 
# 
# 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_pc47
_database_code_depnum_ccdc_archive 'CCDC 1436943'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H72 K N O P2 Pd'
_chemical_formula_weight         898.52

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   10.2409(9)
_cell_length_b                   18.1690(15)
_cell_length_c                   25.743(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.553(3)
_cell_angle_gamma                90.00
_cell_volume                     4789.7(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          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            75438
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8436
_reflns_number_gt                7432
_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)+(0.0187P)²+4.8542P] 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         8436
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.497109(14) 0.093205(8) 0.205635(6) 0.01291(5) Uani 1 1 d . . 1
C22 C 0.66834(18) 0.09791(11) 0.31091(7) 0.0156(4) Uani 1 1 d . . 1
P1 P 0.48476(5) 0.17596(3) 0.139052(19) 0.01499(11) Uani 1 1 d . . 1
C23 C 0.72261(19) 0.09162(11) 0.36063(7) 0.0176(4) Uani 1 1 d . . 1
H23 H 0.6947 0.0526 0.3825 0.021 Uiso 1 1 calc R . 1
P2 P 0.53023(5) 0.04634(3) 0.287975(19) 0.01527(11) Uani 1 1 d . . 1
C24 C 0.81603(19) 0.14046(12) 0.37919(8) 0.0191(4) Uani 1 1 d . . 1
C26 C 0.79972(18) 0.20395(11) 0.29617(8) 0.0166(4) Uani 1 1 d . . 1
H26 H 0.8260 0.2444 0.2753 0.020 Uiso 1 1 calc R . 1
C21 C 0.71084(18) 0.15156(11) 0.27465(8) 0.0151(4) Uani 1 1 d . . 1
C C 0.66299(19) 0.15148(11) 0.22225(8) 0.0170(4) Uani 1 1 d . . 1
C20 C 0.8791(2) 0.13562(14) 0.43302(8) 0.0301(5) Uani 1 1 d . . 1
C28 C 0.8456(3) 0.20500(15) 0.46354(10) 0.0536(9) Uani 1 1 d . . 1
H28A H 0.8777 0.2483 0.4449 0.080 Uiso 1 1 calc R . 1
H28B H 0.8870 0.2027 0.4980 0.080 Uiso 1 1 calc R . 1
H28C H 0.7507 0.2086 0.4673 0.080 Uiso 1 1 calc R . 1
C27 C 1.0275(3) 0.12999(19) 0.42759(11) 0.0533(8) Uani 1 1 d . . 1
H27A H 1.0495 0.0844 0.4093 0.080 Uiso 1 1 calc R . 1
H27B H 1.0684 0.1296 0.4622 0.080 Uiso 1 1 calc R . 1
H27C H 1.0597 0.1723 0.4079 0.080 Uiso 1 1 calc R . 1
C29 C 0.8303(3) 0.06954(15) 0.46354(9) 0.0414(7) Uani 1 1 d . . 1
H29A H 0.7357 0.0735 0.4681 0.062 Uiso 1 1 calc R . 1
H29B H 0.8735 0.0683 0.4977 0.062 Uiso 1 1 calc R . 1
H29C H 0.8503 0.0243 0.4445 0.062 Uiso 1 1 calc R . 1
C12 C 0.64850(19) 0.21001(11) 0.13508(8) 0.0166(4) Uani 1 1 d . . 1
C11 C 0.72145(19) 0.19388(11) 0.18149(8) 0.0160(4) Uani 1 1 d . . 1
C10 C 0.8855(2) 0.31327(12) 0.04687(8) 0.0232(5) Uani 1 1 d . . 1
C15 C 0.9054(2) 0.25212(11) 0.13664(8) 0.0192(4) Uani 1 1 d . . 1
H15 H 0.9953 0.2649 0.1373 0.023 Uiso 1 1 calc R . 1
C14 C 0.8319(2) 0.26995(11) 0.09265(8) 0.0186(4) Uani 1 1 d . . 1
C13 C 0.70181(19) 0.24704(11) 0.09343(8) 0.0180(4) Uani 1 1 d . . 1
H13 H 0.6477 0.2573 0.0641 0.022 Uiso 1 1 calc R . 1
C17 C 1.0306(2) 0.32939(14) 0.05312(9) 0.0325(6) Uani 1 1 d . . 1
H17A H 1.0791 0.2829 0.0549 0.049 Uiso 1 1 calc R . 1
H17B H 1.0455 0.3575 0.0851 0.049 Uiso 1 1 calc R . 1
H17C H 1.0607 0.3581 0.0233 0.049 Uiso 1 1 calc R . 1
C18 C 0.8139(2) 0.38720(13) 0.04304(9) 0.0310(5) Uani 1 1 d . . 1
H18A H 0.8468 0.4150 0.0133 0.047 Uiso 1 1 calc R . 1
H18B H 0.8291 0.4155 0.0750 0.047 Uiso 1 1 calc R . 1
H18C H 0.7200 0.3784 0.0385 0.047 Uiso 1 1 calc R . 1
C19 C 0.8650(3) 0.27129(15) -0.00369(9) 0.0386(6) Uani 1 1 d . . 1
H19A H 0.8962 0.3011 -0.0328 0.058 Uiso 1 1 calc R . 1
H19B H 0.7719 0.2608 -0.0086 0.058 Uiso 1 1 calc R . 1
H19C H 0.9139 0.2249 -0.0023 0.058 Uiso 1 1 calc R . 1
N N 0.33184(15) 0.02650(9) 0.18497(6) 0.0165(4) Uani 1 1 d . . 1
C31 C 0.4302(2) 0.15321(12) 0.07285(8) 0.0216(5) Uani 1 1 d . . 1
H31 H 0.4441 0.1976 0.0506 0.026 Uiso 1 1 calc R . 1
C33 C 0.5107(2) 0.09055(13) 0.05058(8) 0.0305(5) Uani 1 1 d . . 1
H33A H 0.4818 0.0805 0.0149 0.046 Uiso 1 1 calc R . 1
H33B H 0.4988 0.0463 0.0718 0.046 Uiso 1 1 calc R . 1
H33C H 0.6031 0.1044 0.0507 0.046 Uiso 1 1 calc R . 1
C34 C 0.2846(2) 0.13484(14) 0.07147(9) 0.0316(6) Uani 1 1 d . . 1
H34A H 0.2581 0.1224 0.0359 0.047 Uiso 1 1 calc R . 1
H34B H 0.2345 0.1775 0.0833 0.047 Uiso 1 1 calc R . 1
H34C H 0.2678 0.0928 0.0943 0.047 Uiso 1 1 calc R . 1
C42 C 0.39437(19) 0.06894(12) 0.33238(8) 0.0199(4) Uani 1 1 d . . 1
H42 H 0.3120 0.0513 0.3153 0.024 Uiso 1 1 calc R . 1
C46 C 0.3827(2) 0.15188(12) 0.33794(9) 0.0264(5) Uani 1 1 d . . 1
H46A H 0.3781 0.1745 0.3034 0.040 Uiso 1 1 calc R . 1
H46B H 0.4591 0.1709 0.3568 0.040 Uiso 1 1 calc R . 1
H46C H 0.3033 0.1638 0.3572 0.040 Uiso 1 1 calc R . 1
C51 C 0.22261(18) 0.03394(11) 0.21513(8) 0.0166(4) Uani 1 1 d . . 1
C52 C 0.18579(19) 0.10431(11) 0.23196(8) 0.0190(4) Uani 1 1 d . . 1
H52 H 0.2273 0.1461 0.2174 0.023 Uiso 1 1 calc R . 1
C53 C 0.09146(19) 0.11463(12) 0.26896(8) 0.0215(5) Uani 1 1 d . . 1
H53 H 0.0708 0.1631 0.2800 0.026 Uiso 1 1 calc R . 1
C54 C 0.0262(2) 0.05511(12) 0.29029(8) 0.0238(5) Uani 1 1 d . . 1
H54 H -0.0380 0.0620 0.3162 0.029 Uiso 1 1 calc R . 1
C55 C 0.0575(2) -0.01465(12) 0.27271(8) 0.0233(5) Uani 1 1 d . . 1
H55 H 0.0133 -0.0560 0.2867 0.028 Uiso 1 1 calc R . 1
C56 C 0.15123(19) -0.02551(12) 0.23540(8) 0.0194(4) Uani 1 1 d . . 1
H56 H 0.1679 -0.0739 0.2232 0.023 Uiso 1 1 calc R . 1
C61 C 0.34516(19) -0.03273(11) 0.15206(8) 0.0168(4) Uani 1 1 d . . 1
C62 C 0.4703(2) -0.05907(11) 0.14013(8) 0.0197(4) Uani 1 1 d . . 1
H62 H 0.5444 -0.0375 0.1566 0.024 Uiso 1 1 calc R . 1
C63 C 0.4879(2) -0.11539(12) 0.10518(9) 0.0264(5) Uani 1 1 d . . 1
H63 H 0.5739 -0.1317 0.0979 0.032 Uiso 1 1 calc R . 1
C64 C 0.3834(2) -0.14855(13) 0.08055(9) 0.0326(6) Uani 1 1 d . . 1
H64 H 0.3961 -0.1879 0.0568 0.039 Uiso 1 1 calc R . 1
C65 C 0.2596(2) -0.12290(13) 0.09134(9) 0.0316(6) Uani 1 1 d . . 1
H65 H 0.1862 -0.1449 0.0747 0.038 Uiso 1 1 calc R . 1
C66 C 0.2407(2) -0.06625(12) 0.12570(8) 0.0229(5) Uani 1 1 d . . 1
H66 H 0.1544 -0.0493 0.1318 0.027 Uiso 1 1 calc R . 1
C71 C 0.8918(4) 0.0677(2) 0.06195(12) 0.0679(10) Uani 1 1 d . . 1
H71A H 0.8811 0.0889 0.0272 0.102 Uiso 1 1 calc R . 1
H71B H 0.9813 0.0760 0.0744 0.102 Uiso 1 1 calc R . 1
H71C H 0.8303 0.0912 0.0857 0.102 Uiso 1 1 calc R . 1
C72 C 0.8650(4) -0.0136(2) 0.05975(13) 0.0726(11) Uani 1 1 d . . 1
H72A H 0.7739 -0.0223 0.0480 0.087 Uiso 1 1 calc R . 1
H72B H 0.9243 -0.0373 0.0346 0.087 Uiso 1 1 calc R . 1
C73 C 0.8817(3) -0.12236(17) 0.10856(15) 0.0618(10) Uani 1 1 d . . 1
H73A H 0.9479 -0.1408 0.0840 0.074 Uiso 1 1 calc R . 1
H73B H 0.7948 -0.1394 0.0965 0.074 Uiso 1 1 calc R . 1
C74 C 0.9095(4) -0.15203(17) 0.16145(15) 0.0708(11) Uani 1 1 d . . 1
H74A H 0.9061 -0.2059 0.1605 0.106 Uiso 1 1 calc R . 1
H74B H 0.8441 -0.1335 0.1857 0.106 Uiso 1 1 calc R . 1
H74C H 0.9966 -0.1361 0.1729 0.106 Uiso 1 1 calc R . 1
C45 C 0.4011(2) 0.03314(14) 0.38637(8) 0.0301(5) Uani 1 1 d . . 1
H45A H 0.4033 -0.0205 0.3826 0.045 Uiso 1 1 calc R . 1
H45B H 0.3241 0.0474 0.4063 0.045 Uiso 1 1 calc R . 1
H45C H 0.4802 0.0497 0.4046 0.045 Uiso 1 1 calc R . 1
C41 C 0.56477(19) -0.05181(11) 0.29988(8) 0.0193(4) Uani 1 1 d . . 1
H41 H 0.5794 -0.0587 0.3380 0.023 Uiso 1 1 calc R . 1
C43 C 0.6881(2) -0.07526(12) 0.27211(9) 0.0269(5) Uani 1 1 d . . 1
H43A H 0.6752 -0.0701 0.2345 0.040 Uiso 1 1 calc R . 1
H43B H 0.7077 -0.1267 0.2805 0.040 Uiso 1 1 calc R . 1
H43C H 0.7611 -0.0441 0.2834 0.040 Uiso 1 1 calc R . 1
C44 C 0.4482(2) -0.09905(12) 0.28349(9) 0.0248(5) Uani 1 1 d . . 1
H44A H 0.4287 -0.0908 0.2466 0.037 Uiso 1 1 calc R . 1
H44B H 0.3720 -0.0855 0.3042 0.037 Uiso 1 1 calc R . 1
H44C H 0.4689 -0.1511 0.2892 0.037 Uiso 1 1 calc R . 1
C32 C 0.3831(2) 0.25641(11) 0.15708(8) 0.0221(5) Uani 1 1 d . . 1
H32 H 0.2908 0.2389 0.1595 0.027 Uiso 1 1 calc R . 1
C35 C 0.4233(3) 0.28431(13) 0.21019(9) 0.0323(6) Uani 1 1 d . . 1
H35A H 0.5136 0.3020 0.2091 0.048 Uiso 1 1 calc R . 1
H35B H 0.4167 0.2443 0.2355 0.048 Uiso 1 1 calc R . 1
H35C H 0.3656 0.3248 0.2203 0.048 Uiso 1 1 calc R . 1
C36 C 0.3853(2) 0.31911(12) 0.11770(9) 0.0308(5) Uani 1 1 d . . 1
H36A H 0.3502 0.3017 0.0844 0.046 Uiso 1 1 calc R . 1
H36B H 0.4754 0.3359 0.1131 0.046 Uiso 1 1 calc R . 1
H36C H 0.3319 0.3600 0.1303 0.046 Uiso 1 1 calc R . 1
C16 C 0.85414(19) 0.21697(11) 0.17915(8) 0.0180(4) Uani 1 1 d . . 1
H16 H 0.9097 0.2077 0.2082 0.022 Uiso 1 1 calc R . 1
O O 0.88447(16) -0.04438(10) 0.10966(7) 0.0409(4) Uani 1 1 d . . 1
C25 C 0.84866(19) 0.19826(11) 0.34570(8) 0.0177(4) Uani 1 1 d . . 1
H25 H 0.9072 0.2351 0.3579 0.021 Uiso 1 1 calc R . 1
K K 0.87015(5) 0.04914(3) 0.19096(2) 0.02907(12) Uani 1 1 d . . 2


_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 2.043(2) . ?
Pd N 2.1445(16) . ?
Pd P1 2.2827(5) . ?
Pd P2 2.3064(5) . ?
C22 C23 1.395(3) . ?
C22 C21 1.421(3) . ?
C22 P2 1.792(2) . ?
P1 C12 1.791(2) . ?
P1 C31 1.835(2) . ?
P1 C32 1.856(2) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
P2 C41 1.843(2) . ?
P2 C42 1.855(2) . ?
C24 C25 1.401(3) . ?
C24 C20 1.526(3) . ?
C26 C25 1.369(3) . ?
C26 C21 1.425(3) . ?
C26 H26 0.9500 . ?
C21 C 1.431(3) . ?
C21 K 3.292(2) . ?
C C11 1.437(3) . ?
C K 2.939(2) . ?
C20 C29 1.522(3) . ?
C20 C28 1.526(4) . ?
C20 C27 1.532(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 C13 1.382(3) . ?
C12 C11 1.433(3) . ?
C11 C16 1.424(3) . ?
C11 K 3.047(2) . ?
C10 C19 1.521(3) . ?
C10 C17 1.522(3) . ?
C10 C14 1.524(3) . ?
C10 C18 1.533(3) . ?
C15 C16 1.375(3) . ?
C15 C14 1.392(3) . ?
C15 H15 0.9500 . ?
C14 C13 1.396(3) . ?
C13 H13 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 . ?
N C51 1.375(3) . ?
N C61 1.377(3) . ?
C31 C33 1.521(3) . ?
C31 C34 1.528(3) . ?
C31 H31 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 . ?
C42 C46 1.519(3) . ?
C42 C45 1.536(3) . ?
C42 H42 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.403(3) . ?
C51 C56 1.407(3) . ?
C52 C53 1.376(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.401(3) . ?
C61 C62 1.405(3) . ?
C62 C63 1.376(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.372(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.504(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 O 1.414(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 O 1.417(3) . ?
C73 C74 1.489(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C41 C43 1.519(3) . ?
C41 C44 1.527(3) . ?
C41 H41 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 . ?
C32 C35 1.512(3) . ?
C32 C36 1.525(3) . ?
C32 H32 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C16 K 3.069(2) . ?
C16 H16 0.9500 . ?
O K 2.7010(17) . ?
C25 H25 0.9500 . ?
K C54 3.004(2) 1_655 ?
K C55 3.062(2) 1_655 ?
K C53 3.240(2) 1_655 ?
K C56 3.372(2) 1_655 ?
K C52 3.536(2) 1_655 ?
K C51 3.667(2) 1_655 ?

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 N 175.74(7) . . ?
C Pd P1 81.71(6) . . ?
N Pd P1 98.52(5) . . ?
C Pd P2 83.36(6) . . ?
N Pd P2 97.36(5) . . ?
P1 Pd P2 160.036(19) . . ?
C23 C22 C21 122.49(18) . . ?
C23 C22 P2 124.44(15) . . ?
C21 C22 P2 112.84(14) . . ?
C12 P1 C31 107.54(9) . . ?
C12 P1 C32 105.66(10) . . ?
C31 P1 C32 104.07(10) . . ?
C12 P1 Pd 103.02(7) . . ?
C31 P1 Pd 124.27(7) . . ?
C32 P1 Pd 110.99(7) . . ?
C24 C23 C22 122.08(19) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C22 P2 C41 107.55(9) . . ?
C22 P2 C42 105.99(9) . . ?
C41 P2 C42 104.81(9) . . ?
C22 P2 Pd 102.61(7) . . ?
C41 P2 Pd 122.44(7) . . ?
C42 P2 Pd 112.34(7) . . ?
C23 C24 C25 115.82(18) . . ?
C23 C24 C20 124.11(19) . . ?
C25 C24 C20 120.04(18) . . ?
C25 C26 C21 122.55(19) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
C22 C21 C26 113.66(17) . . ?
C22 C21 C 120.96(18) . . ?
C26 C21 C 125.36(18) . . ?
C22 C21 K 101.48(12) . . ?
C26 C21 K 108.25(12) . . ?
C C21 K 63.23(10) . . ?
C21 C C11 123.14(18) . . ?
C21 C Pd 118.31(14) . . ?
C11 C Pd 118.45(14) . . ?
C21 C K 91.00(11) . . ?
C11 C K 80.34(11) . . ?
Pd C K 102.45(8) . . ?
C29 C20 C24 112.10(18) . . ?
C29 C20 C28 108.0(2) . . ?
C24 C20 C28 109.0(2) . . ?
C29 C20 C27 109.0(2) . . ?
C24 C20 C27 109.44(19) . . ?
C28 C20 C27 109.3(2) . . ?
C13 C12 C11 122.64(18) . . ?
C13 C12 P1 126.11(15) . . ?
C11 C12 P1 111.25(14) . . ?
C16 C11 C12 113.23(18) . . ?
C16 C11 C 126.38(18) . . ?
C12 C11 C 120.06(17) . . ?
C16 C11 K 77.37(11) . . ?
C12 C11 K 119.95(13) . . ?
C C11 K 71.96(11) . . ?
C19 C10 C17 108.25(19) . . ?
C19 C10 C14 110.81(18) . . ?
C17 C10 C14 112.09(18) . . ?
C19 C10 C18 108.81(19) . . ?
C17 C10 C18 107.72(18) . . ?
C14 C10 C18 109.06(18) . . ?
C16 C15 C14 123.25(19) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C14 C13 115.29(18) . . ?
C15 C14 C10 123.63(18) . . ?
C13 C14 C10 121.06(18) . . ?
C12 C13 C14 122.70(19) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C51 N C61 120.68(17) . . ?
C51 N Pd 116.68(13) . . ?
C61 N Pd 120.77(13) . . ?
C33 C31 C34 111.08(19) . . ?
C33 C31 P1 110.96(15) . . ?
C34 C31 P1 111.03(15) . . ?
C33 C31 H31 107.9 . . ?
C34 C31 H31 107.9 . . ?
P1 C31 H31 107.9 . . ?
C46 C42 C45 109.75(18) . . ?
C46 C42 P2 109.76(14) . . ?
C45 C42 P2 115.89(15) . . ?
C46 C42 H42 107.0 . . ?
C45 C42 H42 107.0 . . ?
P2 C42 H42 107.0 . . ?
N C51 C52 119.13(18) . . ?
N C51 C56 124.23(18) . . ?
C52 C51 C56 116.28(18) . . ?
C53 C52 C51 122.1(2) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C53 C54 120.8(2) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 118.09(19) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C56 C55 C54 121.6(2) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 C51 121.1(2) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
N C61 C66 123.91(18) . . ?
N C61 C62 119.78(18) . . ?
C66 C61 C62 116.12(19) . . ?
C63 C62 C61 121.45(19) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 121.4(2) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C65 118.0(2) . . ?
C63 C64 H64 121.0 . . ?
C65 C64 H64 121.0 . . ?
C66 C65 C64 121.2(2) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C61 121.8(2) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
O C72 C71 109.3(3) . . ?
O C72 H72A 109.8 . . ?
C71 C72 H72A 109.8 . . ?
O C72 H72B 109.8 . . ?
C71 C72 H72B 109.8 . . ?
H72A C72 H72B 108.3 . . ?
O C73 C74 109.9(2) . . ?
O C73 H73A 109.7 . . ?
C74 C73 H73A 109.7 . . ?
O C73 H73B 109.7 . . ?
C74 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C43 C41 C44 111.36(18) . . ?
C43 C41 P2 110.63(14) . . ?
C44 C41 P2 110.46(14) . . ?
C43 C41 H41 108.1 . . ?
C44 C41 H41 108.1 . . ?
P2 C41 H41 108.1 . . ?
C35 C32 C36 110.17(18) . . ?
C35 C32 P1 109.98(15) . . ?
C36 C32 P1 114.20(15) . . ?
C35 C32 H32 107.4 . . ?
C36 C32 H32 107.4 . . ?
P1 C32 H32 107.4 . . ?
C15 C16 C11 122.81(19) . . ?
C15 C16 K 121.31(14) . . ?
C11 C16 K 75.71(11) . . ?
C15 C16 H16 118.6 . . ?
C11 C16 H16 118.6 . . ?
K C16 H16 73.4 . . ?
C72 O C73 112.0(2) . . ?
C72 O K 116.56(17) . . ?
C73 O K 130.0(2) . . ?
C26 C25 C24 122.83(19) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
O K C 130.92(6) . . ?
O K C54 130.53(6) . 1_655 ?
C K C54 97.09(6) . 1_655 ?
O K C11 120.78(6) . . ?
C K C11 27.70(5) . . ?
C54 K C11 107.36(6) 1_655 . ?
O K C55 104.84(6) . 1_655 ?
C K C55 120.02(6) . 1_655 ?
C54 K C55 26.36(6) 1_655 1_655 ?
C11 K C55 133.71(6) . 1_655 ?
O K C16 123.48(6) . . ?
C K C16 50.25(5) . . ?
C54 K C16 94.35(6) 1_655 . ?
C11 K C16 26.93(5) . . ?
C55 K C16 118.48(6) 1_655 . ?
O K C53 131.95(5) . 1_655 ?
C K C53 95.75(5) . 1_655 ?
C54 K C53 25.31(6) 1_655 1_655 ?
C11 K C53 94.51(5) . 1_655 ?
C55 K C53 44.20(6) 1_655 1_655 ?
C16 K C53 74.50(5) . 1_655 ?
O K C21 153.36(5) . . ?
C K C21 25.76(5) . . ?
C54 K C21 71.67(5) 1_655 . ?
C11 K C21 46.69(5) . . ?
C55 K C21 94.32(5) 1_655 . ?
C16 K C21 58.45(5) . . ?
C53 K C21 74.63(5) 1_655 . ?
O K C56 87.55(5) . 1_655 ?
C K C56 141.03(6) . 1_655 ?
C54 K C56 43.97(5) 1_655 1_655 ?
C11 K C56 142.99(5) . 1_655 ?
C55 K C56 24.13(5) 1_655 1_655 ?
C16 K C56 118.55(5) . 1_655 ?
C53 K C56 49.28(5) 1_655 1_655 ?
C21 K C56 115.61(5) . 1_655 ?
O K C52 110.69(5) . 1_655 ?
C K C52 113.52(5) . 1_655 ?
C54 K C52 42.12(5) 1_655 1_655 ?
C11 K C52 103.53(5) . 1_655 ?
C55 K C52 48.49(5) 1_655 1_655 ?
C16 K C52 78.21(5) . 1_655 ?
C53 K C52 22.90(5) 1_655 1_655 ?
C21 K C52 95.84(5) . 1_655 ?
C56 K C52 40.34(5) 1_655 1_655 ?
O K C51 91.34(5) . 1_655 ?
C K C51 135.48(5) . 1_655 ?
C54 K C51 48.97(5) 1_655 1_655 ?
C11 K C51 124.67(5) . 1_655 ?
C55 K C51 41.04(5) 1_655 1_655 ?
C16 K C51 98.23(5) . 1_655 ?
C53 K C51 40.62(5) 1_655 1_655 ?
C21 K C51 115.14(5) . 1_655 ?
C56 K C51 22.56(5) 1_655 1_655 ?
C52 K C51 22.36(5) 1_655 1_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.052



