# 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 2012


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#
#                 Cambridge Crystallographic Data Centre
#                                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. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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#
#  Bona fide researchers may freely download Mercury and enCIFer
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data_alb125
_database_code_depnum_ccdc_archive 'CCDC 872297'
#TrackingRef 'alb125pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H23 N4 Pd, B F4'
_chemical_formula_sum            'C20 H23 B F4 N4 Pd'
_chemical_formula_weight         512.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   '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                   6.98977(7)
_cell_length_b                   20.8653(2)
_cell_length_c                   14.1374(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.862(1)
_cell_angle_gamma                90.00
_cell_volume                     2059.28(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26656
_cell_measurement_theta_min      2.8794
_cell_measurement_theta_max      29.3765

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2378
_exptl_crystal_size_mid          0.2132
_exptl_crystal_size_min          0.1830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46383
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         29.44
_reflns_number_total             5371
_reflns_number_gt                4889
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0205P)^2^+1.5510P] 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         5371
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0484
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 0.444518(15) 0.409510(5) 0.921483(7) 0.01013(4) Uani 1 1 d . . .
C1 C 0.4738(2) 0.40480(7) 1.06079(11) 0.0120(3) Uani 1 1 d . . .
N1 N 0.39131(18) 0.42395(6) 1.13969(9) 0.0134(2) Uani 1 1 d . . .
C2 C 0.5061(2) 0.40924(7) 1.22019(11) 0.0155(3) Uani 1 1 d . . .
H2 H 0.4774 0.4183 1.2838 0.019 Uiso 1 1 calc R . .
C3 C 0.6641(2) 0.38006(7) 1.19197(10) 0.0155(3) Uani 1 1 d . . .
H3 H 0.7687 0.3645 1.2310 0.019 Uiso 1 1 calc R . .
C4 C 0.2110(2) 0.45908(8) 1.14494(11) 0.0171(3) Uani 1 1 d . . .
H4A H 0.2314 0.5042 1.1289 0.026 Uiso 1 1 calc R . .
H4B H 0.1659 0.4561 1.2093 0.026 Uiso 1 1 calc R . .
H4C H 0.1149 0.4405 1.1001 0.026 Uiso 1 1 calc R . .
N2 N 0.64323(18) 0.37717(6) 1.09361(9) 0.0124(2) Uani 1 1 d . . .
C5 C 0.7653(2) 0.34716(7) 1.03071(10) 0.0125(3) Uani 1 1 d . . .
C6 C 0.9328(2) 0.31696(8) 1.06235(11) 0.0164(3) Uani 1 1 d . . .
H6 H 0.9753 0.3179 1.1272 0.020 Uiso 1 1 calc R . .
C7 C 1.0357(2) 0.28539(8) 0.99558(12) 0.0195(3) Uani 1 1 d . . .
H7 H 1.1525 0.2645 1.0140 0.023 Uiso 1 1 calc R . .
C8 C 0.9681(2) 0.28428(8) 0.90174(11) 0.0182(3) Uani 1 1 d . . .
H8 H 1.0368 0.2618 0.8558 0.022 Uiso 1 1 calc R . .
C9 C 0.7993(2) 0.31623(7) 0.87520(11) 0.0131(3) Uani 1 1 d . . .
N3 N 0.70043(17) 0.34930(6) 0.93961(9) 0.0115(2) Uani 1 1 d . . .
C10 C 0.7120(2) 0.31033(7) 0.77718(10) 0.0130(3) Uani 1 1 d . . .
C11 C 0.7952(2) 0.33941(8) 0.69945(11) 0.0162(3) Uani 1 1 d . . .
C16 C 0.9759(2) 0.37852(9) 0.71013(13) 0.0248(4) Uani 1 1 d . . .
H16A H 1.0313 0.3741 0.7749 0.037 Uiso 0.41(2) 1 calc PR . .
H16B H 0.9461 0.4237 0.6973 0.037 Uiso 0.41(2) 1 calc PR . .
H16C H 1.0680 0.3632 0.6652 0.037 Uiso 0.41(2) 1 calc PR . .
H16D H 0.9989 0.3999 0.6500 0.037 Uiso 0.59(2) 1 calc PR . .
H16E H 1.0841 0.3503 0.7276 0.037 Uiso 0.59(2) 1 calc PR . .
H16F H 0.9623 0.4108 0.7597 0.037 Uiso 0.59(2) 1 calc PR . .
C12 C 0.7035(2) 0.33281(8) 0.60991(11) 0.0194(3) Uani 1 1 d . . .
H12 H 0.7574 0.3522 0.5566 0.023 Uiso 1 1 calc R . .
C13 C 0.5344(2) 0.29832(9) 0.59807(11) 0.0207(3) Uani 1 1 d . . .
H13 H 0.4713 0.2954 0.5372 0.025 Uiso 1 1 calc R . .
C14 C 0.4574(2) 0.26819(8) 0.67457(11) 0.0182(3) Uani 1 1 d . . .
H14 H 0.3432 0.2438 0.6654 0.022 Uiso 1 1 calc R . .
C15 C 0.5450(2) 0.27316(7) 0.76470(10) 0.0135(3) Uani 1 1 d . . .
C17 C 0.4631(2) 0.23805(8) 0.84642(11) 0.0180(3) Uani 1 1 d . . .
H17A H 0.3577 0.2105 0.8229 0.027 Uiso 1 1 calc R . .
H17B H 0.4152 0.2691 0.8915 0.027 Uiso 1 1 calc R . .
H17C H 0.5632 0.2117 0.8780 0.027 Uiso 1 1 calc R . .
C18 C 0.2055(2) 0.46564(7) 0.92068(11) 0.0135(3) Uani 1 1 d . . .
H18A H 0.0954 0.4396 0.9374 0.020 Uiso 1 1 calc R . .
H18B H 0.1811 0.4839 0.8574 0.020 Uiso 1 1 calc R . .
H18C H 0.2250 0.5003 0.9669 0.020 Uiso 1 1 calc R . .
N4 N 0.43605(18) 0.42375(6) 0.77748(9) 0.0145(3) Uani 1 1 d . . .
C19 C 0.4210(2) 0.43993(7) 0.70078(11) 0.0157(3) Uani 1 1 d . . .
C20 C 0.4004(3) 0.46249(9) 0.60307(11) 0.0226(3) Uani 1 1 d . . .
H20A H 0.3153 0.4998 0.5997 0.034 Uiso 1 1 calc R . .
H20B H 0.3457 0.4283 0.5627 0.034 Uiso 1 1 calc R . .
H20C H 0.5263 0.4745 0.5812 0.034 Uiso 1 1 calc R . .
B B 0.0647(3) 0.39327(9) 0.38759(13) 0.0193(4) Uani 1 1 d . . .
F1 F -0.12563(17) 0.40676(6) 0.40206(9) 0.0386(3) Uani 1 1 d . . .
F2 F 0.07331(14) 0.35738(5) 0.30309(7) 0.0220(2) Uani 1 1 d . . .
F3 F 0.14380(17) 0.35793(5) 0.46271(7) 0.0302(2) Uani 1 1 d . . .
F4 F 0.1698(2) 0.44932(6) 0.37823(8) 0.0387(3) 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
Pd 0.01045(6) 0.01160(6) 0.00824(6) 0.00046(4) -0.00063(4) 0.00028(4)
C1 0.0129(7) 0.0104(7) 0.0127(7) 0.0005(5) 0.0003(5) -0.0014(5)
N1 0.0156(6) 0.0136(6) 0.0110(6) 0.0001(5) 0.0012(5) 0.0000(5)
C2 0.0219(8) 0.0149(7) 0.0096(7) 0.0005(6) -0.0008(6) -0.0010(6)
C3 0.0210(8) 0.0163(8) 0.0086(7) 0.0006(6) -0.0036(6) -0.0011(6)
C4 0.0172(7) 0.0189(8) 0.0154(7) 0.0001(6) 0.0034(6) 0.0040(6)
N2 0.0145(6) 0.0131(6) 0.0092(6) -0.0002(5) -0.0016(5) -0.0004(5)
C5 0.0139(7) 0.0115(7) 0.0118(7) -0.0004(5) -0.0008(5) -0.0020(5)
C6 0.0156(7) 0.0189(8) 0.0144(7) -0.0004(6) -0.0045(6) 0.0006(6)
C7 0.0145(7) 0.0238(8) 0.0199(8) -0.0024(6) -0.0041(6) 0.0054(6)
C8 0.0153(7) 0.0221(8) 0.0170(7) -0.0047(6) -0.0005(6) 0.0038(6)
C9 0.0119(6) 0.0144(7) 0.0128(7) -0.0008(6) -0.0004(5) -0.0018(5)
N3 0.0118(6) 0.0120(6) 0.0106(6) 0.0001(5) -0.0006(5) -0.0009(5)
C10 0.0121(6) 0.0155(7) 0.0113(7) -0.0024(6) 0.0001(5) 0.0019(5)
C11 0.0156(7) 0.0183(8) 0.0150(7) -0.0020(6) 0.0040(6) 0.0013(6)
C16 0.0202(8) 0.0307(10) 0.0241(9) 0.0004(7) 0.0055(7) -0.0071(7)
C12 0.0223(8) 0.0238(8) 0.0124(7) -0.0003(6) 0.0052(6) 0.0028(6)
C13 0.0242(8) 0.0265(9) 0.0111(7) -0.0035(6) -0.0034(6) 0.0026(7)
C14 0.0165(7) 0.0206(8) 0.0171(8) -0.0052(6) -0.0025(6) -0.0009(6)
C15 0.0133(7) 0.0152(7) 0.0122(7) -0.0023(6) 0.0013(5) 0.0019(5)
C17 0.0176(7) 0.0205(8) 0.0159(7) -0.0012(6) 0.0026(6) -0.0051(6)
C18 0.0131(7) 0.0150(7) 0.0123(7) 0.0009(6) -0.0006(5) 0.0049(5)
N4 0.0141(6) 0.0156(6) 0.0136(6) -0.0003(5) -0.0010(5) 0.0014(5)
C19 0.0161(7) 0.0152(7) 0.0156(7) -0.0005(6) -0.0008(6) 0.0001(6)
C20 0.0319(9) 0.0236(9) 0.0121(7) 0.0035(6) -0.0013(7) 0.0014(7)
B 0.0212(9) 0.0211(9) 0.0156(8) 0.0008(7) 0.0009(7) 0.0023(7)
F1 0.0277(6) 0.0580(8) 0.0306(6) 0.0001(5) 0.0059(5) 0.0171(5)
F2 0.0231(5) 0.0245(5) 0.0179(5) -0.0029(4) -0.0025(4) 0.0043(4)
F3 0.0388(6) 0.0295(6) 0.0213(5) 0.0031(4) -0.0103(5) 0.0029(5)
F4 0.0639(8) 0.0299(6) 0.0231(6) -0.0029(5) 0.0086(5) -0.0175(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
Pd C1 1.9722(15) . ?
Pd C18 2.0400(14) . ?
Pd N4 2.0553(13) . ?
Pd N3 2.1904(12) . ?
C1 N1 1.3417(19) . ?
C1 N2 1.3769(19) . ?
N1 C2 1.394(2) . ?
N1 C4 1.4632(19) . ?
C2 C3 1.339(2) . ?
C2 H2 0.9500 . ?
C3 N2 1.3923(19) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N2 C5 1.4096(19) . ?
C5 N3 1.3446(19) . ?
C5 C6 1.384(2) . ?
C6 C7 1.382(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 N3 1.3583(19) . ?
C9 C10 1.491(2) . ?
C10 C15 1.405(2) . ?
C10 C11 1.406(2) . ?
C11 C12 1.397(2) . ?
C11 C16 1.505(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C17 1.505(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N4 C19 1.136(2) . ?
C19 C20 1.460(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
B F1 1.385(2) . ?
B F3 1.385(2) . ?
B F4 1.391(2) . ?
B F2 1.414(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd C18 94.48(6) . . ?
C1 Pd N4 173.07(6) . . ?
C18 Pd N4 85.90(6) . . ?
C1 Pd N3 79.12(5) . . ?
C18 Pd N3 173.61(5) . . ?
N4 Pd N3 100.47(5) . . ?
N1 C1 N2 104.03(13) . . ?
N1 C1 Pd 141.99(12) . . ?
N2 C1 Pd 113.70(10) . . ?
C1 N1 C2 111.07(13) . . ?
C1 N1 C4 126.74(13) . . ?
C2 N1 C4 122.09(13) . . ?
C3 C2 N1 107.87(13) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 105.67(13) . . ?
C2 C3 H3 127.2 . . ?
N2 C3 H3 127.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 N2 C3 111.36(13) . . ?
C1 N2 C5 120.73(12) . . ?
C3 N2 C5 127.78(13) . . ?
N3 C5 C6 124.34(14) . . ?
N3 C5 N2 113.81(13) . . ?
C6 C5 N2 121.82(13) . . ?
C7 C6 C5 117.18(14) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C6 C7 C8 119.85(15) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 119.62(15) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
N3 C9 C8 121.05(14) . . ?
N3 C9 C10 117.83(13) . . ?
C8 C9 C10 120.89(14) . . ?
C5 N3 C9 117.82(13) . . ?
C5 N3 Pd 111.44(10) . . ?
C9 N3 Pd 130.74(10) . . ?
C15 C10 C11 120.89(14) . . ?
C15 C10 C9 117.45(13) . . ?
C11 C10 C9 121.64(14) . . ?
C12 C11 C10 118.44(14) . . ?
C12 C11 C16 119.31(15) . . ?
C10 C11 C16 122.23(14) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16D 109.5 . . ?
H16A C16 H16D 141.1 . . ?
H16B C16 H16D 56.3 . . ?
H16C C16 H16D 56.3 . . ?
C11 C16 H16E 109.5 . . ?
H16A C16 H16E 56.3 . . ?
H16B C16 H16E 141.1 . . ?
H16C C16 H16E 56.3 . . ?
H16D C16 H16E 109.5 . . ?
C11 C16 H16F 109.5 . . ?
H16A C16 H16F 56.3 . . ?
H16B C16 H16F 56.3 . . ?
H16C C16 H16F 141.1 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C13 C12 C11 120.71(15) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.28(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.81(15) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 118.78(14) . . ?
C14 C15 C17 120.05(14) . . ?
C10 C15 C17 121.16(13) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Pd C18 H18A 109.5 . . ?
Pd C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Pd C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 N4 Pd 170.25(13) . . ?
N4 C19 C20 178.43(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F1 B F3 110.15(15) . . ?
F1 B F4 111.04(16) . . ?
F3 B F4 109.15(15) . . ?
F1 B F2 108.31(15) . . ?
F3 B F2 109.49(14) . . ?
F4 B F2 108.66(14) . . ?

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
C18 Pd C1 N1 1.72(19) . . . . ?
N3 Pd C1 N1 -178.11(19) . . . . ?
C18 Pd C1 N2 -170.91(11) . . . . ?
N3 Pd C1 N2 9.26(10) . . . . ?
N2 C1 N1 C2 0.42(16) . . . . ?
Pd C1 N1 C2 -172.62(14) . . . . ?
N2 C1 N1 C4 177.01(14) . . . . ?
Pd C1 N1 C4 4.0(3) . . . . ?
C1 N1 C2 C3 -0.19(18) . . . . ?
C4 N1 C2 C3 -176.96(14) . . . . ?
N1 C2 C3 N2 -0.13(17) . . . . ?
N1 C1 N2 C3 -0.51(16) . . . . ?
Pd C1 N2 C3 174.81(10) . . . . ?
N1 C1 N2 C5 175.71(13) . . . . ?
Pd C1 N2 C5 -8.96(17) . . . . ?
C2 C3 N2 C1 0.41(17) . . . . ?
C2 C3 N2 C5 -175.48(14) . . . . ?
C1 N2 C5 N3 0.6(2) . . . . ?
C3 N2 C5 N3 176.17(14) . . . . ?
C1 N2 C5 C6 -177.54(14) . . . . ?
C3 N2 C5 C6 -2.0(2) . . . . ?
N3 C5 C6 C7 -2.1(2) . . . . ?
N2 C5 C6 C7 175.83(14) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C7 C8 C9 N3 0.9(2) . . . . ?
C7 C8 C9 C10 -173.54(15) . . . . ?
C6 C5 N3 C9 4.4(2) . . . . ?
N2 C5 N3 C9 -173.73(12) . . . . ?
C6 C5 N3 Pd -174.81(12) . . . . ?
N2 C5 N3 Pd 7.08(15) . . . . ?
C8 C9 N3 C5 -3.6(2) . . . . ?
C10 C9 N3 C5 170.92(13) . . . . ?
C8 C9 N3 Pd 175.36(11) . . . . ?
C10 C9 N3 Pd -10.1(2) . . . . ?
C1 Pd N3 C5 -9.21(10) . . . . ?
N4 Pd N3 C5 163.76(10) . . . . ?
C1 Pd N3 C9 171.73(14) . . . . ?
N4 Pd N3 C9 -15.30(14) . . . . ?
N3 C9 C10 C15 -67.69(19) . . . . ?
C8 C9 C10 C15 106.89(17) . . . . ?
N3 C9 C10 C11 113.79(16) . . . . ?
C8 C9 C10 C11 -71.6(2) . . . . ?
C15 C10 C11 C12 2.7(2) . . . . ?
C9 C10 C11 C12 -178.82(14) . . . . ?
C15 C10 C11 C16 -178.89(15) . . . . ?
C9 C10 C11 C16 -0.4(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C16 C11 C12 C13 -178.52(16) . . . . ?
C11 C12 C13 C14 -2.0(3) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C13 C14 C15 C10 1.1(2) . . . . ?
C13 C14 C15 C17 -177.73(15) . . . . ?
C11 C10 C15 C14 -3.2(2) . . . . ?
C9 C10 C15 C14 178.26(14) . . . . ?
C11 C10 C15 C17 175.57(14) . . . . ?
C9 C10 C15 C17 -3.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.069