# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_843095
_database_code_depnum_ccdc_archive 'CCDC 843095'
#TrackingRef '- 843095.cif'


# 1. Submission Details


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H53 N2 P Pd'
_chemical_formula_sum            'C29 H53 N2 P Pd'
_chemical_formula_weight         567.10

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 '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.3082(16)
_cell_length_b                   9.6832(16)
_cell_length_c                   18.648(3)
_cell_angle_alpha                93.263(2)
_cell_angle_beta                 93.496(2)
_cell_angle_gamma                118.181(2)
_cell_volume                     1471.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    174(2)
_cell_measurement_reflns_used    6128
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.370

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.496044
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      174(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  
;'graphite''CCD area detector'
'phi and omega scans'_diffrn_measurement_device_type 'CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21848
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         28.37
_reflns_number_total             7270
_reflns_number_gt                6579
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Smart-NT v. 5.63'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0505P)^2^+0.2606P] where P=(Fo^2^+2Fc^2^)/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         7270
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7113(2) 0.4631(2) 0.60207(10) 0.0248(3) Uani 1 1 d . . .
C2 C 0.7165(3) 0.2776(2) 0.52415(10) 0.0331(4) Uani 1 1 d . . .
H2A H 0.7054 0.1818 0.5050 0.040 Uiso 1 1 calc R . .
C3 C 0.7693(3) 0.4095(2) 0.49098(11) 0.0342(4) Uani 1 1 d . . .
H3A H 0.8018 0.4228 0.4446 0.041 Uiso 1 1 calc R . .
C4 C 0.8189(2) 0.6885(2) 0.52427(10) 0.0307(4) Uani 1 1 d . . .
C5 C 0.8646(3) 0.7097(3) 0.44655(12) 0.0437(5) Uani 1 1 d . . .
H5A H 0.7699 0.6432 0.4136 0.066 Uiso 1 1 calc R . .
H5B H 0.9491 0.6814 0.4398 0.066 Uiso 1 1 calc R . .
H5C H 0.9033 0.8176 0.4375 0.066 Uiso 1 1 calc R . .
C6 C 0.6784(3) 0.7243(3) 0.53354(12) 0.0395(5) Uani 1 1 d . . .
H6A H 0.6492 0.7104 0.5821 0.059 Uiso 1 1 calc R . .
H6B H 0.5857 0.6541 0.5004 0.059 Uiso 1 1 calc R . .
H6C H 0.7116 0.8310 0.5239 0.059 Uiso 1 1 calc R . .
C7 C 0.9670(3) 0.7954(2) 0.57727(12) 0.0407(5) Uani 1 1 d . . .
H7A H 0.9360 0.7840 0.6256 0.061 Uiso 1 1 calc R . .
H7B H 1.0066 0.9028 0.5672 0.061 Uiso 1 1 calc R . .
H7C H 1.0518 0.7666 0.5724 0.061 Uiso 1 1 calc R . .
C8 C 0.6140(3) 0.1938(2) 0.64646(10) 0.0321(4) Uani 1 1 d . . .
C9 C 0.4410(3) 0.1637(3) 0.65663(13) 0.0436(5) Uani 1 1 d . . .
H9A H 0.4430 0.2616 0.6707 0.065 Uiso 1 1 calc R . .
H9B H 0.3985 0.0938 0.6935 0.065 Uiso 1 1 calc R . .
H9C H 0.3724 0.1168 0.6121 0.065 Uiso 1 1 calc R . .
C10 C 0.7247(3) 0.2608(2) 0.71706(11) 0.0386(5) Uani 1 1 d . . .
H10A H 0.7303 0.3591 0.7334 0.058 Uiso 1 1 calc R . .
H10B H 0.8326 0.2774 0.7094 0.058 Uiso 1 1 calc R . .
H10C H 0.6811 0.1880 0.7528 0.058 Uiso 1 1 calc R . .
C11 C 0.6123(3) 0.0409(2) 0.61942(12) 0.0458(6) Uani 1 1 d . . .
H11A H 0.5426 -0.0025 0.5750 0.069 Uiso 1 1 calc R . .
H11B H 0.5718 -0.0332 0.6549 0.069 Uiso 1 1 calc R . .
H11C H 0.7216 0.0623 0.6115 0.069 Uiso 1 1 calc R . .
C21 C 0.8173(2) 0.8702(2) 0.83395(10) 0.0259(3) Uani 1 1 d . . .
H21A H 0.9081 0.8494 0.8477 0.031 Uiso 1 1 calc R . .
C22 C 0.7958(3) 0.9540(2) 0.90119(11) 0.0340(4) Uani 1 1 d . . .
H22A H 0.7073 0.9781 0.8903 0.041 Uiso 1 1 calc R . .
H22B H 0.7662 0.8845 0.9395 0.041 Uiso 1 1 calc R . .
C23 C 0.9525(3) 1.1059(3) 0.92693(12) 0.0436(5) Uani 1 1 d . . .
H23A H 0.9335 1.1586 0.9682 0.052 Uiso 1 1 calc R . .
H23B H 1.0384 1.0810 0.9421 0.052 Uiso 1 1 calc R . .
C24 C 1.0075(3) 1.2154(2) 0.86739(13) 0.0435(5) Uani 1 1 d . . .
H24A H 0.9269 1.2497 0.8560 0.052 Uiso 1 1 calc R . .
H24B H 1.1106 1.3079 0.8842 0.052 Uiso 1 1 calc R . .
C25 C 1.0285(3) 1.1351(2) 0.80010(12) 0.0397(5) Uani 1 1 d . . .
H25A H 1.1192 1.1137 0.8099 0.048 Uiso 1 1 calc R . .
H25B H 1.0551 1.2053 0.7621 0.048 Uiso 1 1 calc R . .
C26 C 0.8741(2) 0.9810(2) 0.77416(10) 0.0323(4) Uani 1 1 d . . .
H26A H 0.8958 0.9292 0.7334 0.039 Uiso 1 1 calc R . .
H26B H 0.7872 1.0039 0.7579 0.039 Uiso 1 1 calc R . .
C31 C 0.4647(2) 0.7175(2) 0.79010(9) 0.0256(3) Uani 1 1 d . . .
H31A H 0.5088 0.8254 0.7766 0.031 Uiso 1 1 calc R . .
C32 C 0.3373(2) 0.6128(3) 0.72766(10) 0.0329(4) Uani 1 1 d . . .
H32A H 0.3913 0.6214 0.6840 0.039 Uiso 1 1 calc R . .
H32B H 0.2884 0.5039 0.7384 0.039 Uiso 1 1 calc R . .
C33 C 0.2027(3) 0.6592(3) 0.71493(12) 0.0405(5) Uani 1 1 d . . .
H33A H 0.2495 0.7636 0.6985 0.049 Uiso 1 1 calc R . .
H33B H 0.1208 0.5862 0.6774 0.049 Uiso 1 1 calc R . .
C34 C 0.1213(3) 0.6582(3) 0.78339(13) 0.0446(5) Uani 1 1 d . . .
H34A H 0.0423 0.6955 0.7745 0.054 Uiso 1 1 calc R . .
H34B H 0.0629 0.5513 0.7966 0.054 Uiso 1 1 calc R . .
C35 C 0.2471(3) 0.7621(3) 0.84506(13) 0.0443(5) Uani 1 1 d . . .
H35A H 0.1931 0.7549 0.8886 0.053 Uiso 1 1 calc R . .
H35B H 0.2974 0.8707 0.8339 0.053 Uiso 1 1 calc R . .
C36 C 0.3789(2) 0.7135(2) 0.85809(10) 0.0328(4) Uani 1 1 d . . .
H36A H 0.3297 0.6078 0.8732 0.039 Uiso 1 1 calc R . .
H36B H 0.4592 0.7839 0.8968 0.039 Uiso 1 1 calc R . .
C41 C 0.6109(2) 0.5561(2) 0.87475(9) 0.0262(3) Uani 1 1 d . . .
H41A H 0.5792 0.6026 0.9147 0.031 Uiso 1 1 calc R . .
C42 C 0.4730(2) 0.3879(2) 0.85247(10) 0.0308(4) Uani 1 1 d . . .
H42A H 0.3718 0.3909 0.8404 0.037 Uiso 1 1 calc R . .
H42B H 0.4987 0.3457 0.8096 0.037 Uiso 1 1 calc R . .
C43 C 0.4481(3) 0.2786(2) 0.91201(12) 0.0369(4) Uani 1 1 d . . .
H43A H 0.4122 0.3147 0.9534 0.044 Uiso 1 1 calc R . .
H43B H 0.3633 0.1731 0.8947 0.044 Uiso 1 1 calc R . .
C44 C 0.6059(3) 0.2751(3) 0.93476(12) 0.0399(5) Uani 1 1 d . . .
H44A H 0.5889 0.2092 0.9741 0.048 Uiso 1 1 calc R . .
H44B H 0.6368 0.2301 0.8946 0.048 Uiso 1 1 calc R . .
C45 C 0.7421(3) 0.4401(3) 0.95875(12) 0.0413(5) Uani 1 1 d . . .
H45A H 0.8430 0.4365 0.9709 0.050 Uiso 1 1 calc R . .
H45B H 0.7153 0.4806 1.0018 0.050 Uiso 1 1 calc R . .
C46 C 0.7683(2) 0.5515(2) 0.89997(11) 0.0335(4) Uani 1 1 d . . .
H46A H 0.8074 0.5178 0.8590 0.040 Uiso 1 1 calc R . .
H46B H 0.8518 0.6568 0.9184 0.040 Uiso 1 1 calc R . .
N1 N 0.76619(19) 0.52208(18) 0.53874(8) 0.0262(3) Uani 1 1 d . . .
N2 N 0.68161(19) 0.31000(18) 0.59211(8) 0.0267(3) Uani 1 1 d . . .
P1 P 0.64248(5) 0.67680(5) 0.79699(2) 0.02221(10) Uani 1 1 d . . .
Pd1 Pd 0.680714(16) 0.573021(15) 0.694707(7) 0.02516(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0255(8) 0.0245(8) 0.0252(8) 0.0008(7) 0.0011(6) 0.0128(7)
C2 0.0420(11) 0.0312(10) 0.0295(9) -0.0040(7) 0.0039(8) 0.0209(9)
C3 0.0417(11) 0.0368(10) 0.0286(9) -0.0012(8) 0.0077(8) 0.0223(9)
C4 0.0355(10) 0.0282(9) 0.0312(9) 0.0076(7) 0.0072(8) 0.0166(8)
C5 0.0574(14) 0.0430(12) 0.0359(11) 0.0134(9) 0.0149(10) 0.0261(11)
C6 0.0457(12) 0.0390(11) 0.0448(12) 0.0119(9) 0.0096(9) 0.0277(10)
C7 0.0403(12) 0.0317(10) 0.0436(12) 0.0040(9) 0.0034(9) 0.0119(9)
C8 0.0409(11) 0.0256(9) 0.0299(9) 0.0041(7) -0.0007(8) 0.0162(8)
C9 0.0386(11) 0.0396(12) 0.0467(13) 0.0143(10) 0.0066(9) 0.0126(10)
C10 0.0551(13) 0.0330(10) 0.0320(10) 0.0006(8) -0.0072(9) 0.0262(10)
C11 0.0691(16) 0.0271(10) 0.0409(12) 0.0000(9) -0.0034(11) 0.0240(11)
C21 0.0239(8) 0.0244(8) 0.0270(9) 0.0035(7) 0.0007(6) 0.0096(7)
C22 0.0351(10) 0.0294(10) 0.0288(9) -0.0021(7) 0.0014(8) 0.0090(8)
C23 0.0429(12) 0.0352(11) 0.0359(11) -0.0059(9) -0.0030(9) 0.0066(10)
C24 0.0374(11) 0.0254(10) 0.0529(13) -0.0013(9) -0.0037(10) 0.0044(9)
C25 0.0310(10) 0.0313(10) 0.0445(12) 0.0091(9) 0.0013(8) 0.0046(8)
C26 0.0333(10) 0.0278(9) 0.0292(9) 0.0051(7) 0.0014(7) 0.0091(8)
C31 0.0252(8) 0.0282(9) 0.0251(8) 0.0033(7) 0.0036(6) 0.0138(7)
C32 0.0285(9) 0.0431(11) 0.0270(9) 0.0010(8) 0.0011(7) 0.0175(9)
C33 0.0307(10) 0.0594(14) 0.0347(11) 0.0092(10) 0.0007(8) 0.0242(10)
C34 0.0310(10) 0.0633(15) 0.0469(12) 0.0076(11) 0.0068(9) 0.0280(11)
C35 0.0421(12) 0.0562(14) 0.0438(12) 0.0006(10) 0.0119(9) 0.0307(11)
C36 0.0310(9) 0.0405(11) 0.0267(9) 0.0004(8) 0.0065(7) 0.0167(9)
C41 0.0280(9) 0.0261(9) 0.0231(8) 0.0050(7) 0.0042(6) 0.0114(7)
C42 0.0308(9) 0.0275(9) 0.0302(9) 0.0061(7) 0.0035(7) 0.0102(8)
C43 0.0406(11) 0.0286(10) 0.0376(11) 0.0106(8) 0.0085(8) 0.0120(9)
C44 0.0546(13) 0.0371(11) 0.0345(10) 0.0139(9) 0.0082(9) 0.0257(10)
C45 0.0451(12) 0.0457(12) 0.0349(11) 0.0130(9) -0.0012(9) 0.0228(10)
C46 0.0300(9) 0.0352(10) 0.0321(10) 0.0100(8) 0.0005(7) 0.0126(8)
N1 0.0290(8) 0.0267(8) 0.0260(7) 0.0026(6) 0.0045(6) 0.0157(6)
N2 0.0313(8) 0.0250(7) 0.0250(7) -0.0007(6) -0.0008(6) 0.0151(6)
P1 0.0236(2) 0.0221(2) 0.0204(2) 0.00265(16) 0.00302(16) 0.01039(18)
Pd1 0.03030(9) 0.02460(9) 0.02248(8) 0.00197(5) 0.00472(5) 0.01446(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.363(2) . ?
C1 N2 1.372(2) . ?
C1 Pd1 2.0823(18) . ?
C2 C3 1.338(3) . ?
C2 N2 1.383(2) . ?
C2 H2A 0.9300 . ?
C3 N1 1.380(2) . ?
C3 H3A 0.9300 . ?
C4 N1 1.493(2) . ?
C4 C6 1.519(3) . ?
C4 C7 1.523(3) . ?
C4 C5 1.533(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N2 1.492(2) . ?
C8 C9 1.521(3) . ?
C8 C10 1.524(3) . ?
C8 C11 1.530(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 C22 1.529(3) . ?
C21 C26 1.532(3) . ?
C21 P1 1.8623(18) . ?
C21 H21A 0.9800 . ?
C22 C23 1.527(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.520(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.510(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.528(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C31 C36 1.532(2) . ?
C31 C32 1.534(3) . ?
C31 P1 1.8725(18) . ?
C31 H31A 0.9800 . ?
C32 C33 1.528(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.522(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.516(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.519(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C41 C46 1.532(3) . ?
C41 C42 1.535(3) . ?
C41 P1 1.8644(18) . ?
C41 H41A 0.9800 . ?
C42 C43 1.529(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.521(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.516(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.531(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
P1 Pd1 2.2308(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 103.75(15) . . ?
N1 C1 Pd1 129.80(13) . . ?
N2 C1 Pd1 126.44(13) . . ?
C3 C2 N2 107.30(17) . . ?
C3 C2 H2A 126.4 . . ?
N2 C2 H2A 126.4 . . ?
C2 C3 N1 106.95(17) . . ?
C2 C3 H3A 126.5 . . ?
N1 C3 H3A 126.5 . . ?
N1 C4 C6 109.25(16) . . ?
N1 C4 C7 108.09(16) . . ?
C6 C4 C7 110.91(18) . . ?
N1 C4 C5 108.99(16) . . ?
C6 C4 C5 109.36(17) . . ?
C7 C4 C5 110.19(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 108.68(16) . . ?
N2 C8 C10 108.73(16) . . ?
C9 C8 C10 111.03(19) . . ?
N2 C8 C11 109.21(17) . . ?
C9 C8 C11 110.34(19) . . ?
C10 C8 C11 108.81(17) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C21 C26 110.31(16) . . ?
C22 C21 P1 117.82(13) . . ?
C26 C21 P1 109.97(13) . . ?
C22 C21 H21A 106.0 . . ?
C26 C21 H21A 106.0 . . ?
P1 C21 H21A 106.0 . . ?
C23 C22 C21 111.37(17) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.11(18) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.43(19) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 112.00(18) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C21 111.78(16) . . ?
C25 C26 H26A 109.3 . . ?
C21 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C21 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C36 C31 C32 109.60(15) . . ?
C36 C31 P1 118.18(13) . . ?
C32 C31 P1 111.08(13) . . ?
C36 C31 H31A 105.7 . . ?
C32 C31 H31A 105.7 . . ?
P1 C31 H31A 105.7 . . ?
C33 C32 C31 111.76(17) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 111.46(17) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.97(19) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.24(19) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 111.61(17) . . ?
C35 C36 H36A 109.3 . . ?
C31 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C31 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C46 C41 C42 109.55(16) . . ?
C46 C41 P1 110.91(13) . . ?
C42 C41 P1 109.53(12) . . ?
C46 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
P1 C41 H41A 108.9 . . ?
C43 C42 C41 112.50(16) . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 110.94(17) . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C43 110.25(18) . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 111.84(17) . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C41 112.26(17) . . ?
C45 C46 H46A 109.2 . . ?
C41 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C41 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C1 N1 C3 111.34(15) . . ?
C1 N1 C4 123.73(15) . . ?
C3 N1 C4 124.92(16) . . ?
C1 N2 C2 110.66(15) . . ?
C1 N2 C8 124.14(15) . . ?
C2 N2 C8 125.15(16) . . ?
C21 P1 C41 102.47(8) . . ?
C21 P1 C31 103.30(8) . . ?
C41 P1 C31 105.22(8) . . ?
C21 P1 Pd1 114.80(6) . . ?
C41 P1 Pd1 114.86(6) . . ?
C31 P1 Pd1 114.70(6) . . ?
C1 Pd1 P1 176.47(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N1 -0.1(2) . . . . ?
C26 C21 C22 C23 -55.7(2) . . . . ?
P1 C21 C22 C23 176.95(15) . . . . ?
C21 C22 C23 C24 56.6(3) . . . . ?
C22 C23 C24 C25 -55.5(3) . . . . ?
C23 C24 C25 C26 54.4(3) . . . . ?
C24 C25 C26 C21 -54.2(2) . . . . ?
C22 C21 C26 C25 54.3(2) . . . . ?
P1 C21 C26 C25 -174.09(15) . . . . ?
C36 C31 C32 C33 55.1(2) . . . . ?
P1 C31 C32 C33 -172.49(14) . . . . ?
C31 C32 C33 C34 -55.2(3) . . . . ?
C32 C33 C34 C35 54.9(3) . . . . ?
C33 C34 C35 C36 -55.9(3) . . . . ?
C34 C35 C36 C31 57.2(3) . . . . ?
C32 C31 C36 C35 -56.1(2) . . . . ?
P1 C31 C36 C35 175.25(15) . . . . ?
C46 C41 C42 C43 54.1(2) . . . . ?
P1 C41 C42 C43 176.00(14) . . . . ?
C41 C42 C43 C44 -56.7(2) . . . . ?
C42 C43 C44 C45 56.5(2) . . . . ?
C43 C44 C45 C46 -56.3(2) . . . . ?
C44 C45 C46 C41 55.6(3) . . . . ?
C42 C41 C46 C45 -53.2(2) . . . . ?
P1 C41 C46 C45 -174.26(15) . . . . ?
N2 C1 N1 C3 0.5(2) . . . . ?
Pd1 C1 N1 C3 179.45(13) . . . . ?
N2 C1 N1 C4 -178.44(16) . . . . ?
Pd1 C1 N1 C4 0.6(3) . . . . ?
C2 C3 N1 C1 -0.2(2) . . . . ?
C2 C3 N1 C4 178.64(17) . . . . ?
C6 C4 N1 C1 -57.8(2) . . . . ?
C7 C4 N1 C1 63.0(2) . . . . ?
C5 C4 N1 C1 -177.26(18) . . . . ?
C6 C4 N1 C3 123.4(2) . . . . ?
C7 C4 N1 C3 -115.8(2) . . . . ?
C5 C4 N1 C3 4.0(3) . . . . ?
N1 C1 N2 C2 -0.5(2) . . . . ?
Pd1 C1 N2 C2 -179.55(13) . . . . ?
N1 C1 N2 C8 -178.06(16) . . . . ?
Pd1 C1 N2 C8 2.9(3) . . . . ?
C3 C2 N2 C1 0.4(2) . . . . ?
C3 C2 N2 C8 177.90(18) . . . . ?
C9 C8 N2 C1 64.7(2) . . . . ?
C10 C8 N2 C1 -56.3(2) . . . . ?
C11 C8 N2 C1 -174.92(18) . . . . ?
C9 C8 N2 C2 -112.5(2) . . . . ?
C10 C8 N2 C2 126.5(2) . . . . ?
C11 C8 N2 C2 7.9(3) . . . . ?
C22 C21 P1 C41 -58.81(16) . . . . ?
C26 C21 P1 C41 173.63(14) . . . . ?
C22 C21 P1 C31 50.37(16) . . . . ?
C26 C21 P1 C31 -77.18(15) . . . . ?
C22 C21 P1 Pd1 175.98(12) . . . . ?
C26 C21 P1 Pd1 48.43(15) . . . . ?
C46 C41 P1 C21 -56.75(15) . . . . ?
C42 C41 P1 C21 -177.80(13) . . . . ?
C46 C41 P1 C31 -164.47(13) . . . . ?
C42 C41 P1 C31 74.49(14) . . . . ?
C46 C41 P1 Pd1 68.41(14) . . . . ?
C42 C41 P1 Pd1 -52.63(14) . . . . ?
C36 C31 P1 C21 -82.46(15) . . . . ?
C32 C31 P1 C21 149.63(13) . . . . ?
C36 C31 P1 C41 24.65(16) . . . . ?
C32 C31 P1 C41 -103.26(14) . . . . ?
C36 C31 P1 Pd1 151.86(13) . . . . ?
C32 C31 P1 Pd1 23.95(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.083