# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_km539
_database_code_depnum_ccdc_archive 'CCDC 1414621'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H39 Cl N4 P2 Pd, C6 H14 O'
_chemical_formula_sum            'C47 H53 Cl N4 O P2 Pd'
_chemical_formula_weight         893.72

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   12.9196(3)
_cell_length_b                   13.3903(3)
_cell_length_c                   25.3747(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4960(10)
_cell_angle_gamma                90.00
_cell_volume                     4369.57(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11129
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      29.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8560
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31011
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         29.16
_reflns_number_total             11689
_reflns_number_gt                9659
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0223P)²+6.9918P] 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         11689
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Pd1 Pd 0.716293(13) 0.876771(13) 0.371793(6) 0.01504(5) Uani 1 1 d . . .
Cl1 Cl 0.72318(5) 0.97951(5) 0.44738(2) 0.02395(12) Uani 1 1 d . . .
P1 P 0.82867(5) 0.98275(5) 0.33151(2) 0.01639(12) Uani 1 1 d . . .
P2 P 0.57613(5) 0.79166(5) 0.40324(2) 0.01630(12) Uani 1 1 d . . .
O1 O 0.8936(2) 0.3721(2) 0.52749(12) 0.0686(9) Uani 1 1 d . . .
N1 N 0.75254(17) 0.71226(16) 0.29235(8) 0.0222(4) Uani 1 1 d . . .
N2 N 0.71706(19) 0.68643(17) 0.24182(8) 0.0288(5) Uani 1 1 d . . .
N3 N 0.64770(18) 0.75183(17) 0.22575(8) 0.0272(5) Uani 1 1 d . . .
N4 N 0.63622(16) 0.82099(16) 0.26440(7) 0.0216(4) Uani 1 1 d . . .
C1 C 0.70240(18) 0.79550(17) 0.30591(8) 0.0178(4) Uani 1 1 d . . .
C2 C 0.8316(2) 0.6453(2) 0.32082(10) 0.0266(5) Uani 1 1 d . . .
C3 C 0.8738(3) 0.6922(3) 0.37321(11) 0.0447(9) Uani 1 1 d . . .
H3A H 0.9028 0.7581 0.3666 0.067 Uiso 1 1 calc R . .
H3B H 0.9283 0.6493 0.3906 0.067 Uiso 1 1 calc R . .
H3C H 0.8173 0.6992 0.3961 0.067 Uiso 1 1 calc R . .
C4 C 0.7788(3) 0.5446(2) 0.32928(14) 0.0407(7) Uani 1 1 d . . .
H4A H 0.7194 0.5548 0.3500 0.061 Uiso 1 1 calc R . .
H4B H 0.8287 0.4993 0.3484 0.061 Uiso 1 1 calc R . .
H4C H 0.7545 0.5155 0.2949 0.061 Uiso 1 1 calc R . .
C5 C 0.9209(2) 0.6316(2) 0.28609(12) 0.0322(6) Uani 1 1 d . . .
H5A H 0.8942 0.6022 0.2521 0.048 Uiso 1 1 calc R . .
H5B H 0.9735 0.5873 0.3040 0.048 Uiso 1 1 calc R . .
H5C H 0.9524 0.6967 0.2799 0.048 Uiso 1 1 calc R . .
C6 C 0.94241(18) 1.02652(18) 0.37313(9) 0.0189(5) Uani 1 1 d . . .
C7 C 0.97811(19) 0.9745(2) 0.41861(9) 0.0222(5) Uani 1 1 d . . .
H7 H 0.9389 0.9203 0.4304 0.027 Uiso 1 1 calc R . .
C8 C 1.0715(2) 1.0020(2) 0.44688(10) 0.0268(5) Uani 1 1 d . . .
H8 H 1.0958 0.9665 0.4781 0.032 Uiso 1 1 calc R . .
C9 C 1.1291(2) 1.0805(2) 0.42977(10) 0.0269(5) Uani 1 1 d . . .
H9 H 1.1928 1.0990 0.4492 0.032 Uiso 1 1 calc R . .
C10 C 1.0939(2) 1.1323(2) 0.38422(10) 0.0265(5) Uani 1 1 d . . .
H10 H 1.1339 1.1858 0.3723 0.032 Uiso 1 1 calc R . .
C11 C 1.00062(19) 1.10643(19) 0.35605(10) 0.0226(5) Uani 1 1 d . . .
H11 H 0.9762 1.1428 0.3252 0.027 Uiso 1 1 calc R . .
C12 C 0.88884(19) 0.93529(18) 0.27396(9) 0.0202(5) Uani 1 1 d . . .
C13 C 0.9932(2) 0.90700(19) 0.27881(10) 0.0234(5) Uani 1 1 d . . .
H13 H 1.0333 0.9128 0.3121 0.028 Uiso 1 1 calc R . .
C14 C 1.0389(2) 0.8703(2) 0.23525(11) 0.0306(6) Uani 1 1 d . . .
H14 H 1.1102 0.8517 0.2388 0.037 Uiso 1 1 calc R . .
C15 C 0.9810(3) 0.8609(2) 0.18688(12) 0.0355(7) Uani 1 1 d . . .
H15 H 1.0124 0.8366 0.1570 0.043 Uiso 1 1 calc R . .
C16 C 0.8772(3) 0.8868(2) 0.18212(10) 0.0338(6) Uani 1 1 d . . .
H16 H 0.8372 0.8794 0.1490 0.041 Uiso 1 1 calc R . .
C17 C 0.8304(2) 0.9238(2) 0.22519(9) 0.0254(5) Uani 1 1 d . . .
H17 H 0.7588 0.9413 0.2214 0.030 Uiso 1 1 calc R . .
C18 C 0.75902(18) 1.09560(18) 0.30767(9) 0.0193(5) Uani 1 1 d . . .
C19 C 0.7781(2) 1.1448(2) 0.26112(10) 0.0251(5) Uani 1 1 d . . .
H19 H 0.8293 1.1199 0.2400 0.030 Uiso 1 1 calc R . .
C20 C 0.7222(2) 1.2301(2) 0.24559(10) 0.0297(6) Uani 1 1 d . . .
H20 H 0.7347 1.2624 0.2135 0.036 Uiso 1 1 calc R . .
C21 C 0.6488(2) 1.2686(2) 0.27591(12) 0.0333(6) Uani 1 1 d . . .
H21 H 0.6117 1.3275 0.2651 0.040 Uiso 1 1 calc R . .
C22 C 0.6300(3) 1.2208(2) 0.32215(13) 0.0396(7) Uani 1 1 d . . .
H22 H 0.5798 1.2471 0.3434 0.048 Uiso 1 1 calc R . .
C23 C 0.6839(2) 1.1343(2) 0.33793(11) 0.0308(6) Uani 1 1 d . . .
H23 H 0.6694 1.1013 0.3696 0.037 Uiso 1 1 calc R . .
C24 C 0.46103(18) 0.86197(18) 0.37904(9) 0.0190(5) Uani 1 1 d . . .
C25 C 0.4696(2) 0.93854(19) 0.34266(9) 0.0231(5) Uani 1 1 d . . .
H25 H 0.5355 0.9546 0.3313 0.028 Uiso 1 1 calc R . .
C26 C 0.3819(2) 0.9916(2) 0.32282(10) 0.0294(6) Uani 1 1 d . . .
H26 H 0.3882 1.0436 0.2978 0.035 Uiso 1 1 calc R . .
C27 C 0.2862(2) 0.9691(2) 0.33927(11) 0.0327(6) Uani 1 1 d . . .
H27 H 0.2266 1.0060 0.3259 0.039 Uiso 1 1 calc R . .
C28 C 0.2766(2) 0.8928(2) 0.37534(11) 0.0329(6) Uani 1 1 d . . .
H28 H 0.2105 0.8777 0.3868 0.040 Uiso 1 1 calc R . .
C29 C 0.3634(2) 0.8385(2) 0.39482(10) 0.0268(5) Uani 1 1 d . . .
H29 H 0.3563 0.7852 0.4189 0.032 Uiso 1 1 calc R . .
C30 C 0.53971(17) 0.66397(18) 0.38254(9) 0.0185(4) Uani 1 1 d . . .
C31 C 0.50767(19) 0.64853(19) 0.32878(9) 0.0225(5) Uani 1 1 d . . .
H31 H 0.5073 0.7029 0.3047 0.027 Uiso 1 1 calc R . .
C32 C 0.4765(2) 0.5546(2) 0.31049(10) 0.0272(5) Uani 1 1 d . . .
H32 H 0.4546 0.5452 0.2740 0.033 Uiso 1 1 calc R . .
C33 C 0.4770(2) 0.4740(2) 0.34496(11) 0.0295(6) Uani 1 1 d . . .
H33 H 0.4560 0.4097 0.3322 0.035 Uiso 1 1 calc R . .
C34 C 0.5085(2) 0.4886(2) 0.39804(11) 0.0319(6) Uani 1 1 d . . .
H34 H 0.5090 0.4338 0.4218 0.038 Uiso 1 1 calc R . .
C35 C 0.5394(2) 0.5828(2) 0.41706(10) 0.0260(5) Uani 1 1 d . . .
H35 H 0.5603 0.5917 0.4537 0.031 Uiso 1 1 calc R . .
C36 C 0.58236(19) 0.79064(19) 0.47518(9) 0.0207(5) Uani 1 1 d . . .
C37 C 0.6596(2) 0.7326(2) 0.50254(9) 0.0260(5) Uani 1 1 d . . .
H37 H 0.7054 0.6941 0.4836 0.031 Uiso 1 1 calc R . .
C38 C 0.6692(2) 0.7313(2) 0.55778(10) 0.0342(7) Uani 1 1 d . . .
H38 H 0.7204 0.6904 0.5764 0.041 Uiso 1 1 calc R . .
C39 C 0.6049(3) 0.7891(3) 0.58544(10) 0.0384(7) Uani 1 1 d . . .
H39 H 0.6119 0.7879 0.6230 0.046 Uiso 1 1 calc R . .
C40 C 0.5305(3) 0.8486(3) 0.55872(11) 0.0384(7) Uani 1 1 d . . .
H40 H 0.4873 0.8894 0.5780 0.046 Uiso 1 1 calc R . .
C41 C 0.5183(2) 0.8493(2) 0.50364(10) 0.0288(6) Uani 1 1 d . . .
H41 H 0.4661 0.8899 0.4854 0.035 Uiso 1 1 calc R . .
C42 C 0.8069(4) 0.3791(4) 0.60453(16) 0.0780(15) Uani 1 1 d . . .
H42A H 0.8478 0.3228 0.6200 0.117 Uiso 1 1 calc R . .
H42B H 0.7382 0.3792 0.6180 0.117 Uiso 1 1 calc R . .
H42C H 0.8428 0.4418 0.6143 0.117 Uiso 1 1 calc R . .
C43 C 0.7943(3) 0.3690(3) 0.54519(14) 0.0513(9) Uani 1 1 d . . .
H43 H 0.7600 0.3039 0.5350 0.062 Uiso 1 1 calc R . .
C44 C 0.7315(5) 0.4525(7) 0.5210(3) 0.160(4) Uani 1 1 d . . .
H44A H 0.7718 0.5145 0.5249 0.240 Uiso 1 1 calc R . .
H44B H 0.6678 0.4596 0.5387 0.240 Uiso 1 1 calc R . .
H44C H 0.7134 0.4388 0.4833 0.240 Uiso 1 1 calc R . .
C45 C 1.0322(3) 0.3517(4) 0.47591(18) 0.0754(14) Uani 1 1 d . . .
H45A H 1.0544 0.4133 0.4946 0.113 Uiso 1 1 calc R . .
H45B H 1.0396 0.3595 0.4381 0.113 Uiso 1 1 calc R . .
H45C H 1.0755 0.2960 0.4900 0.113 Uiso 1 1 calc R . .
C46 C 0.8674(5) 0.2544(5) 0.4550(3) 0.134(3) Uani 1 1 d . . .
H46A H 0.8859 0.1900 0.4716 0.201 Uiso 1 1 calc R . .
H46B H 0.8864 0.2545 0.4185 0.201 Uiso 1 1 calc R . .
H46C H 0.7923 0.2652 0.4548 0.201 Uiso 1 1 calc R . .
C47 C 0.9209(4) 0.3310(6) 0.4836(2) 0.116(3) Uani 1 1 d . . .
H47 H 0.8923 0.3860 0.4598 0.139 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
Pd1 C1 1.989(2) . yes
Pd1 P1 2.3346(6) . yes
Pd1 P2 2.3434(6) . yes
Pd1 Cl1 2.3550(6) . yes
P1 C6 1.822(2) . ?
P1 C18 1.832(2) . ?
P1 C12 1.833(2) . ?
P2 C24 1.817(2) . ?
P2 C36 1.820(2) . ?
P2 C30 1.837(3) . ?
O1 C47 1.319(5) . ?
O1 C43 1.400(4) . ?
N1 C1 1.350(3) . ?
N1 N2 1.364(3) . ?
N1 C2 1.492(3) . ?
N2 N3 1.291(3) . ?
N3 N4 1.367(3) . ?
N4 C1 1.336(3) . ?
C2 C3 1.523(4) . ?
C2 C5 1.529(4) . ?
C2 C4 1.535(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.388(3) . ?
C6 C11 1.400(3) . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C12 C17 1.395(3) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.394(4) . ?
C18 C19 1.395(3) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 C29 1.396(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.396(3) . ?
C30 C31 1.402(3) . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.393(4) . ?
C36 C37 1.396(4) . ?
C37 C38 1.395(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.505(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.481(7) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.495(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.401(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 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
C1 Pd1 P1 88.53(7) . . ?
C1 Pd1 P2 90.56(7) . . ?
P1 Pd1 P2 167.93(2) . . yes
C1 Pd1 Cl1 176.14(7) . . yes
P1 Pd1 Cl1 91.43(2) . . ?
P2 Pd1 Cl1 88.67(2) . . ?
C6 P1 C18 105.63(11) . . ?
C6 P1 C12 101.14(11) . . ?
C18 P1 C12 104.79(11) . . ?
C6 P1 Pd1 116.27(8) . . ?
C18 P1 Pd1 109.86(8) . . ?
C12 P1 Pd1 117.85(8) . . ?
C24 P2 C36 107.41(11) . . ?
C24 P2 C30 101.93(11) . . ?
C36 P2 C30 105.39(11) . . ?
C24 P2 Pd1 105.49(8) . . ?
C36 P2 Pd1 112.58(8) . . ?
C30 P2 Pd1 122.72(8) . . ?
C47 O1 C43 125.9(4) . . ?
C1 N1 N2 108.8(2) . . ?
C1 N1 C2 134.1(2) . . ?
N2 N1 C2 117.1(2) . . ?
N3 N2 N1 106.6(2) . . ?
N2 N3 N4 110.64(19) . . ?
C1 N4 N3 106.7(2) . . ?
N4 C1 N1 107.2(2) . . ?
N4 C1 Pd1 121.50(18) . . ?
N1 C1 Pd1 131.24(17) . . ?
N1 C2 C3 110.3(2) . . ?
N1 C2 C5 108.2(2) . . ?
C3 C2 C5 109.0(3) . . ?
N1 C2 C4 107.6(2) . . ?
C3 C2 C4 111.5(3) . . ?
C5 C2 C4 110.2(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 119.7(2) . . ?
C7 C6 P1 120.38(19) . . ?
C11 C6 P1 119.57(17) . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C13 C12 C17 119.0(2) . . ?
C13 C12 P1 120.28(18) . . ?
C17 C12 P1 120.69(19) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C23 C18 C19 118.7(2) . . ?
C23 C18 P1 118.07(19) . . ?
C19 C18 P1 123.26(19) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.2(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C25 C24 C29 119.2(2) . . ?
C25 C24 P2 119.47(18) . . ?
C29 C24 P2 121.29(19) . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C35 C30 C31 118.5(2) . . ?
C35 C30 P2 124.15(18) . . ?
C31 C30 P2 117.33(18) . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.7(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C30 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C41 C36 C37 119.2(2) . . ?
C41 C36 P2 123.0(2) . . ?
C37 C36 P2 117.64(19) . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.1(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 C44 109.1(4) . . ?
O1 C43 C42 107.7(3) . . ?
C44 C43 C42 110.5(5) . . ?
O1 C43 H43 109.9 . . ?
C44 C43 H43 109.9 . . ?
C42 C43 H43 109.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 H45A 109.5 . . ?
C47 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C47 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 C46 125.7(5) . . ?
O1 C47 C45 111.8(4) . . ?
C46 C47 C45 120.1(5) . . ?
O1 C47 H47 95.1 . . ?
C46 C47 H47 95.1 . . ?
C45 C47 H47 95.1 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        29.16
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.087

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: C6H14O'
