Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002
data_CRYSTALS_cif

_database_code_CSD	173901

_audit_creation_date        99-06-07
_audit_creation_method CRYSTALS_ver_07-07-97
#  etcarbPdMe2
#***************************************************************************

_journal_coden_Cambridge      186

loop_
_publ_author_name
_publ_author_address

'Douthwaite, Richard E.'                            
;
School of Chemistry
University of Birmingham
Edgbaston
Birmingham, UK B15 2TT                          
;


'Green, Malcolm L. H.'                            
;
Inorganic Chemistry Laboratory
South Parks Road
Oxford, UK OX1 3JP                              
;

'Silcock, Peter J.'                              
;
Inorganic Chemistry Laboratory
South Parks Road
Oxford, UK OX1 3JP                              
;


'Gomes, Pedro T.'                                 
;
Centro de Quimica Estuctural, Complexo I,
Instituto Superior Technico
Av. Rovisco Pais
1049-001 Lisboa, Portugal                       
;


_publ_contact_author_name                       'Malcolm L. H. Green'
_publ_contact_author_address
;
Inorganic Chemistry Laboratory
South Parks Road
OXFORD OX1 3QR
UK
;

_publ_contact_author_phone                      ' 01865 272 649 '
_publ_contact_author_fax                        ' 01865 272 690 '
_publ_contact_author_email        ' malcolm.green@chem.ox.ac.uk'
_publ_requested_journal                         'Dalton Transactions'
_publ_requested_category           			CI
_publ_requested_coeditor_name                   ?

#===========================================================================


# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
Cationic and Neutral Palladium(II) Methyl Complexes of
di-N-Heterocyclic Carbenes
;

_publ_section_references
;
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G.  & Camalli, M. (1994) SIR92 - a program for automatic solution
of
crystal structures by direct methods. J. Appl. Cryst. (27), 435-435

Carruthers, J.R. and Watkin, D.J. (1979),
Acta Cryst, A35, 698-699

Otwinowski, Z. & Minor, W. (1996), Processing of X-ray
Diffraction Data Collected in Oscillation Mode. Methods Enzymol.
276, 1997,  307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press.

Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996)
CRYSTALS
Issue 10. Chemical Crystallography Laboratory, OXFORD, UK.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;
#==========================================================================
# Diffractometer details
#==========================================================================
_diffrn_radiation_monochromator      graphite
_diffrn_measurement_device_type
;
Enraf-nonius DIP2000
;
_computing_data_collection
;
DIP2000 software 'Xpress' (MAC Science, 1989)
;
_computing_data_reduction
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_cell_refinement
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
#==========================================================================
# General computing
#==========================================================================
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' 
#==========================================================================
_chemical_name_systematic       # IUPAC name, in full
;
?
;
_chemical_melting_point                    'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type                      full
# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary                direct
# _atom_sites_solution_secondary            difmap
_atom_sites_solution_hydrogens              geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment               refxyz
#***************************************************************************

_cell_length_a 10.141(1)
_cell_angle_alpha 90.
_cell_length_b 10.001(1)
_cell_angle_beta  94.24(2)
_cell_length_c 24.746(2)
_cell_angle_gamma 90.
_cell_volume   2502.9
_symmetry_cell_setting 'Monoclinic '
_symmetry_space_group_name_H-M 'P 1 21/n 1 '

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   '    0.0020    0.0020    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0040    0.0030   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
'Pd  '   -1.1770    1.0070   19.3319    0.6987
15.5017    7.9893    5.2954   25.2052    0.6058   76.8986    5.2659
'International_Tables_Vol_IV_Table_2.2B'
'O   '    0.0080    0.0060    3.0485   13.2771
2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'

_chemical_formula_sum
' C22 H42 N4 O1 Pd1 '
_chemical_formula_moiety
' C22 H42 N4 O1 Pd1 '
_chemical_compound_source
;
?
;
_chemical_formula_weight   485.00
_cell_measurement_reflns_used        0
_cell_measurement_theta_min        0
_cell_measurement_theta_max        0
_cell_measurement_temperature        0
_cell_formula_units_Z 4
_exptl_crystal_description ' box '
_exptl_crystal_colour ' yellow '
_exptl_crystal_size_min 0.02
_exptl_crystal_size_mid 0.02
_exptl_crystal_size_max 0.03
_exptl_crystal_density_diffrn 1.29
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_F_000 1019.41
_exptl_absorpt_coefficient_mu 0.75
_exptl_absorpt_correction_type none
_diffrn_standards_interval_time 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_diffrn_standards_decay_% 0.00
_diffrn_ambient_temperature          180
_diffrn_reflns_number 12317
_reflns_number_total 5329
_diffrn_reflns_av_R_equivalents 0.036
_reflns_number_gt 3583
_diffrn_reflns_theta_min 1.68
_diffrn_reflns_theta_max 26.42
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 30
_reflns_limit_h_min -12
_reflns_limit_h_max 12
_reflns_limit_k_min 0
_reflns_limit_k_max 12
_reflns_limit_l_min 0
_reflns_limit_l_max 30
_reflns_threshold_expression  >3.00\s(I)
_refine_diff_density_min -1.59
_refine_diff_density_max 1.14
_refine_ls_number_reflns 3583
_refine_ls_number_parameters 253
_refine_ls_R_factor_gt 0.0331
_refine_ls_wR_factor_ref 0.0391
_refine_ls_goodness_of_fit_ref 1.0803
_refine_ls_shift/su_max 0.008433
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
1.41 0.137 0.986
;
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_measurement_method \w/2\q

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
Pd1 0.64757(2) 0.07526(2) 0.883693(9) 0.0274 1.0000 Uani
N2 0.6766(3) 0.3941(3) 0.86643(11) 0.0324 1.0000 Uani
C3 0.6614(3) 0.2800(3) 0.89497(12) 0.0311 1.0000 Uani
N4 0.6598(3) 0.3228(3) 0.94667(12) 0.0431 1.0000 Uani
C5 0.6756(4) 0.4591(4) 0.95094(16) 0.0480 1.0000 Uani
C6 0.6875(4) 0.5052(3) 0.90058(16) 0.0421 1.0000 Uani
C7 0.6436(6) 0.2282(6) 0.99056(17) 0.0726 1.0000 Uani
C8 0.5147(6) 0.1869(6) 0.99752(17) 0.0793 1.0000 Uani
N9 0.4246(3) 0.1353(4) 0.95279(12) 0.0474 1.0000 Uani
C10 0.4511(3) 0.0874(3) 0.90326(13) 0.0338 1.0000 Uani
N11 0.3291(3) 0.0565(3) 0.87966(12) 0.0395 1.0000 Uani
C12 0.2316(4) 0.0846(5) 0.91502(19) 0.0594 1.0000 Uani
C13 0.2926(5) 0.1309(6) 0.96015(19) 0.0652 1.0000 Uani
C14 0.2906(4) 0.0046(4) 0.82450(16) 0.0466 1.0000 Uani
C15 0.4065(5) -0.0186(6) 0.79182(19) 0.0694 1.0000 Uani
C16 0.2016(7) 0.1123(8) 0.7952(2) 0.0973 1.0000 Uani
C17 0.2117(8) -0.1209(7) 0.8299(3) 0.1024 1.0000 Uani
C18 0.6913(4) 0.4041(4) 0.80696(14) 0.0426 1.0000 Uani
C19 0.6128(5) 0.2948(5) 0.77718(16) 0.0548 1.0000 Uani
C20 0.6355(8) 0.5405(6) 0.7872(2) 0.0937 1.0000 Uani
C21 0.8342(5) 0.3930(9) 0.7966(2) 0.1007 1.0000 Uani
O22 0.1614(3) 0.5860(4) 0.92216(13) 0.0617 1.0000 Uani
C23 0.1835(6) 0.4951(6) 0.8801(2) 0.0815 1.0000 Uani
C24 0.3247(7) 0.4657(7) 0.8802(3) 0.0914 1.0000 Uani
C25 0.0284(5) 0.6196(9) 0.9246(3) 0.1017 1.0000 Uani
C26 0.0133(8) 0.7130(11) 0.9691(4) 0.1421 1.0000 Uani
C27 0.6539(5) -0.1341(4) 0.88013(16) 0.0470 1.0000 Uani
C28 0.8511(4) 0.0609(5) 0.8770(2) 0.0582 1.0000 Uani
H51 0.6791 0.5155 0.9850 0.0532 1.0000 Uiso
H61 0.7025 0.6002 0.8889 0.0389 1.0000 Uiso
H121 0.1325 0.0747 0.9075 0.0698 1.0000 Uiso
H131 0.2505 0.1569 0.9943 0.0750 1.0000 Uiso
H151 0.3774 -0.0530 0.7549 0.0718 1.0000 Uiso
H152 0.4701 -0.0848 0.8101 0.0718 1.0000 Uiso
H153 0.4571 0.0681 0.7873 0.0718 1.0000 Uiso
H161 0.1734 0.0857 0.7576 0.1099 1.0000 Uiso
H162 0.1214 0.1306 0.8158 0.1099 1.0000 Uiso
H163 0.2523 0.2012 0.7937 0.1099 1.0000 Uiso
H171 0.1853 -0.1620 0.7943 0.1217 1.0000 Uiso
H172 0.2673 -0.1912 0.8524 0.1217 1.0000 Uiso
H173 0.1309 -0.1039 0.8502 0.1217 1.0000 Uiso
H191 0.6219 0.3014 0.7373 0.0614 1.0000 Uiso
H192 0.6460 0.2051 0.7904 0.0614 1.0000 Uiso
H193 0.5169 0.3031 0.7842 0.0614 1.0000 Uiso
H201 0.6404 0.5506 0.7472 0.0978 1.0000 Uiso
H202 0.6834 0.6150 0.8065 0.0978 1.0000 Uiso
H203 0.5379 0.5464 0.7951 0.0978 1.0000 Uiso
H211 0.8499 0.3953 0.7578 0.0967 1.0000 Uiso
H212 0.8885 0.4629 0.8169 0.0967 1.0000 Uiso
H213 0.8702 0.3011 0.8116 0.0967 1.0000 Uiso
H231 0.1321 0.4071 0.8861 0.0947 1.0000 Uiso
H232 0.1471 0.5308 0.8439 0.0947 1.0000 Uiso
H241 0.3441 0.4004 0.8507 0.1098 1.0000 Uiso
H242 0.3596 0.4274 0.9159 0.1098 1.0000 Uiso
H243 0.3746 0.5511 0.8737 0.1098 1.0000 Uiso
H251 -0.0279 0.5382 0.9310 0.1057 1.0000 Uiso
H252 -0.0087 0.6632 0.8898 0.1057 1.0000 Uiso
H261 -0.0795 0.7420 0.9729 0.1589 1.0000 Uiso
H262 0.0494 0.6728 1.0050 0.1589 1.0000 Uiso
H263 0.0686 0.7978 0.9639 0.1589 1.0000 Uiso
H271 0.5845 -0.1667 0.8519 0.0500 1.0000 Uiso
H272 0.6356 -0.1725 0.9160 0.0500 1.0000 Uiso
H273 0.7426 -0.1638 0.8699 0.0500 1.0000 Uiso
H281 0.8707 0.0627 0.8380 0.0500 1.0000 Uiso
H282 0.8972 0.1391 0.8961 0.0500 1.0000 Uiso
H283 0.8858 -0.0237 0.8941 0.0500 1.0000 Uiso
H71 0.6845 0.2664 1.0252 0.0500 1.0000 Uiso
H72 0.6961 0.1434 0.9824 0.0500 1.0000 Uiso
H81 0.5183 0.1180 1.0269 0.0500 1.0000 Uiso
H82 0.4692 0.2699 1.0117 0.0500 1.0000 Uiso

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
Pd1 0.03112(13) 0.02647(12) 0.02510(13) -0.00062(11) 0.00585(8) 0.00472(12)
N2 0.0376(15) 0.0270(14) 0.0326(14) -0.0012(11) 0.0025(11) 0.0006(11)
C3 0.0349(16) 0.0312(15) 0.0273(17) 0.0013(13) 0.0014(13) 0.0002(14)
N4 0.060(2) 0.0409(17) 0.0274(15) -0.0007(12) -0.0047(14) -0.0105(14)
C5 0.062(2) 0.042(2) 0.040(2) -0.0132(16) 0.0037(18) -0.0046(18)
C6 0.049(2) 0.0302(19) 0.046(2) -0.0038(15) -0.0006(16) 0.0001(16)
C7 0.106(4) 0.077(3) 0.032(2) 0.011(2) -0.015(2) -0.033(3)
C8 0.101(4) 0.108(5) 0.029(2) 0.010(2) 0.004(2) -0.047(4)
N9 0.0459(17) 0.068(2) 0.0299(15) -0.0020(15) 0.0155(13) -0.0081(16)
C10 0.0336(16) 0.0387(18) 0.0297(15) 0.0020(14) 0.0058(12) -0.0009(14)
N11 0.0300(14) 0.0520(19) 0.0376(15) 0.0025(13) 0.0089(12) -0.0032(13)
C12 0.0367(19) 0.084(3) 0.060(3) -0.002(2) 0.0205(18) 0.001(2)
C13 0.056(3) 0.091(3) 0.052(3) -0.015(2) 0.032(2) -0.007(2)
C14 0.0356(19) 0.064(3) 0.040(2) -0.0015(18) 0.0011(15) -0.0144(18)
C15 0.047(2) 0.119(4) 0.042(2) -0.027(3) 0.0028(19) -0.010(3)
C16 0.101(5) 0.128(6) 0.059(3) 0.003(3) -0.019(3) 0.037(4)
C17 0.133(6) 0.099(4) 0.078(4) -0.028(3) 0.033(4) -0.073(4)
C18 0.052(2) 0.043(2) 0.0327(18) 0.0039(15) 0.0028(15) -0.0106(17)
C19 0.067(3) 0.064(3) 0.0326(19) 0.0011(18) -0.0013(18) -0.015(2)
C20 0.172(7) 0.059(3) 0.049(3) 0.018(2) 0.001(4) 0.001(4)
C21 0.054(3) 0.203(8) 0.048(3) -0.012(4) 0.020(2) -0.040(4)
O22 0.0426(15) 0.085(2) 0.0559(17) -0.0082(16) -0.0046(12) 0.0035(16)
C23 0.086(4) 0.088(4) 0.069(4) -0.027(3) -0.005(3) -0.014(3)
C24 0.090(4) 0.100(5) 0.086(4) -0.030(4) 0.015(3) 0.017(4)
C25 0.044(3) 0.157(7) 0.103(5) -0.003(5) 0.001(3) 0.007(3)
C26 0.081(4) 0.220(11) 0.127(7) -0.030(7) 0.019(4) 0.073(6)
C27 0.074(3) 0.0302(17) 0.0368(19) -0.0029(16) 0.0055(17) 0.0115(19)
C28 0.0357(19) 0.066(3) 0.074(3) 0.006(2) 0.0119(19) 0.012(2)

_refine_ls_extinction_method
'None'

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . C3 . 2.070(3)    yes
Pd1 . C10 . 2.089(3)    yes
Pd1 . C27 . 2.097(4)    yes
Pd1 . C28 . 2.088(4)    yes
N2 . C3 . 1.356(4)    yes
N2 . C6 . 1.395(4)    yes
N2 . C18 . 1.493(4)    yes
C3 . N4 . 1.350(4)    yes
N4 . C5 . 1.376(5)    yes
N4 . C7 . 1.459(5)    yes
C5 . C6 . 1.343(6)    yes
C5 . H51 . 1.012(4)    no
C6 . H61 . 1.008(4)    no
C7 . C8 . 1.394(8)    yes
C7 . H71 . 0.999(4)    no
C7 . H72 . 1.029(6)    no
C8 . N9 . 1.475(6)    yes
C8 . H81 . 1.000(5)    no
C8 . H82 . 1.025(7)    no
N9 . C10 . 1.361(4)    yes
N9 . C13 . 1.364(5)    yes
C10 . N11 . 1.364(4)    yes
N11 . C12 . 1.396(5)    yes
N11 . C14 . 1.485(5)    yes
C12 . C13 . 1.320(7)    yes
C12 . H121 . 1.013(4)    no
C13 . H131 . 1.009(4)    no
C14 . C15 . 1.494(6)    yes
C14 . C16 . 1.550(7)    yes
C14 . C17 . 1.500(7)    yes
C15 . H151 . 1.001(4)    no
C15 . H152 . 1.009(6)    no
C15 . H153 . 1.018(6)    no
C16 . H161 . 0.991(6)    no
C16 . H162 . 1.008(7)    no
C16 . H163 . 1.029(8)    no
C17 . H171 . 0.989(6)    no
C17 . H172 . 1.038(9)    no
C17 . H173 . 1.008(7)    no
C18 . C19 . 1.512(6)    yes
C18 . C20 . 1.542(7)    yes
C18 . C21 . 1.495(7)    yes
C19 . H191 . 1.000(4)    no
C19 . H192 . 1.004(5)    no
C19 . H193 . 1.004(5)    no
C20 . H201 . 0.999(5)    no
C20 . H202 . 0.993(7)    no
C20 . H203 . 1.025(8)    no
C21 . H211 . 0.984(5)    no
C21 . H212 . 1.003(7)    no
C21 . H213 . 1.047(9)    no
O22 . C23 . 1.414(6)    yes
O22 . C25 . 1.396(6)    yes
C23 . C24 . 1.461(9)    yes
C23 . H231 . 1.039(6)    no
C23 . H232 . 1.008(6)    no
C24 . H241 . 1.011(6)    no
C24 . H242 . 1.003(7)    no
C24 . H243 . 1.011(8)    no
C25 . C26 . 1.461(11)    yes
C25 . H251 . 1.014(8)    no
C25 . H252 . 1.011(7)    no
C26 . H261 . 0.997(7)    no
C26 . H262 . 1.02(1)    no
C26 . H263 . 1.029(12)    no
C27 . H271 . 1.008(4)    no
C27 . H272 . 0.997(4)    no
C27 . H273 . 0.997(4)    no
C28 . H281 . 1.001(5)    no
C28 . H282 . 1.010(5)    no
C28 . H283 . 0.998(5)    no

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 . Pd1 . C10 . 88.12(13)    yes
C3 . Pd1 . C27 . 172.52(15)    yes
C10 . Pd1 . C27 . 95.78(16)    yes
C3 . Pd1 . C28 . 91.21(16)    yes
C10 . Pd1 . C28 . 171.13(16)    yes
C27 . Pd1 . C28 . 83.94(19)    yes
C3 . N2 . C6 . 111.2(3)    yes
C3 . N2 . C18 . 126.4(3)    yes
C6 . N2 . C18 . 122.3(3)    yes
Pd1 . C3 . N2 . 140.4(2)    yes
Pd1 . C3 . N4 . 115.8(2)    yes
N2 . C3 . N4 . 103.7(3)    yes
C3 . N4 . C5 . 112.2(3)    yes
C3 . N4 . C7 . 120.6(3)    yes
C5 . N4 . C7 . 127.2(3)    yes
N4 . C5 . C6 . 106.7(3)    yes
N4 . C5 . H51 . 127.8(4)    no
C6 . C5 . H51 . 125.5(4)    no
N2 . C6 . C5 . 106.3(3)    yes
N2 . C6 . H61 . 125.7(4)    no
C5 . C6 . H61 . 128.0(4)    no
N4 . C7 . C8 . 116.2(4)    yes
N4 . C7 . H71 . 109.1(4)    no
C8 . C7 . H71 . 109.9(5)    no
N4 . C7 . H72 . 107.5(4)    no
C8 . C7 . H72 . 106.5(5)    no
H71 . C7 . H72 . 107.2(5)    no
C7 . C8 . N9 . 123.0(4)    yes
C7 . C8 . H81 . 108.0(5)    no
N9 . C8 . H81 . 107.0(4)    no
C7 . C8 . H82 . 104.6(5)    no
N9 . C8 . H82 . 105.7(5)    no
H81 . C8 . H82 . 107.6(4)    no
C8 . N9 . C10 . 130.3(4)    yes
C8 . N9 . C13 . 118.0(4)    yes
C10 . N9 . C13 . 111.7(3)    yes
Pd1 . C10 . N9 . 119.0(2)    yes
Pd1 . C10 . N11 . 137.6(2)    yes
N9 . C10 . N11 . 103.4(3)    yes
C10 . N11 . C12 . 110.3(3)    yes
C10 . N11 . C14 . 129.9(3)    yes
C12 . N11 . C14 . 119.7(3)    yes
N11 . C12 . C13 . 106.9(4)    yes
N11 . C12 . H121 . 127.1(4)    no
C13 . C12 . H121 . 126.0(4)    no
N9 . C13 . C12 . 107.5(4)    yes
N9 . C13 . H131 . 125.7(5)    no
C12 . C13 . H131 . 126.7(5)    no
N11 . C14 . C15 . 112.8(3)    yes
N11 . C14 . C16 . 106.9(4)    yes
C15 . C14 . C16 . 108.0(4)    yes
N11 . C14 . C17 . 108.5(4)    yes
C15 . C14 . C17 . 111.4(5)    yes
C16 . C14 . C17 . 109.1(5)    yes
C14 . C15 . H151 . 110.9(4)    no
C14 . C15 . H152 . 111.2(5)    no
H151 . C15 . H152 . 108.7(5)    no
C14 . C15 . H153 . 110.5(5)    no
H151 . C15 . H153 . 108.0(5)    no
H152 . C15 . H153 . 107.4(4)    no
C14 . C16 . H161 . 111.7(6)    no
C14 . C16 . H162 . 110.7(6)    no
H161 . C16 . H162 . 109.6(6)    no
C14 . C16 . H163 . 110.1(5)    no
H161 . C16 . H163 . 107.9(7)    no
H162 . C16 . H163 . 106.6(7)    no
C14 . C17 . H171 . 112.4(5)    no
C14 . C17 . H172 . 110.0(6)    no
H171 . C17 . H172 . 107.3(7)    no
C14 . C17 . H173 . 111.2(6)    no
H171 . C17 . H173 . 109.8(7)    no
H172 . C17 . H173 . 105.9(6)    no
N2 . C18 . C19 . 110.1(3)    yes
N2 . C18 . C20 . 108.1(3)    yes
C19 . C18 . C20 . 108.5(4)    yes
N2 . C18 . C21 . 109.5(3)    yes
C19 . C18 . C21 . 110.1(4)    yes
C20 . C18 . C21 . 110.4(5)    yes
C18 . C19 . H191 . 110.4(4)    no
C18 . C19 . H192 . 109.6(4)    no
H191 . C19 . H192 . 109.1(4)    no
C18 . C19 . H193 . 109.8(4)    no
H191 . C19 . H193 . 109.1(4)    no
H192 . C19 . H193 . 108.8(4)    no
C18 . C20 . H201 . 111.1(5)    no
C18 . C20 . H202 . 110.8(6)    no
H201 . C20 . H202 . 110.1(6)    no
C18 . C20 . H203 . 109.1(5)    no
H201 . C20 . H203 . 107.6(6)    no
H202 . C20 . H203 . 108.1(6)    no
C18 . C21 . H211 . 113.3(5)    no
C18 . C21 . H212 . 111.4(6)    no
H211 . C21 . H212 . 110.5(6)    no
C18 . C21 . H213 . 108.7(5)    no
H211 . C21 . H213 . 107.0(7)    no
H212 . C21 . H213 . 105.6(5)    no
C23 . O22 . C25 . 113.1(5)    yes
O22 . C23 . C24 . 109.6(4)    yes
O22 . C23 . H231 . 109.3(6)    no
C24 . C23 . H231 . 109.4(6)    no
O22 . C23 . H232 . 111.0(6)    no
C24 . C23 . H232 . 111.6(6)    no
H231 . C23 . H232 . 105.8(5)    no
C23 . C24 . H241 . 111.8(6)    no
C23 . C24 . H242 . 111.2(6)    no
H241 . C24 . H242 . 108.4(6)    no
C23 . C24 . H243 . 109.3(6)    no
H241 . C24 . H243 . 107.7(6)    no
H242 . C24 . H243 . 108.4(6)    no
O22 . C25 . C26 . 110.0(5)    yes
O22 . C25 . H251 . 111.7(7)    no
C26 . C25 . H251 . 107.7(7)    no
O22 . C25 . H252 . 111.6(6)    no
C26 . C25 . H252 . 108.2(8)    no
H251 . C25 . H252 . 107.5(6)    no
C25 . C26 . H261 . 114.2(8)    no
C25 . C26 . H262 . 110.8(8)    no
H261 . C26 . H262 . 108.2(8)    no
C25 . C26 . H263 . 110.1(8)    no
H261 . C26 . H263 . 107.4(9)    no
H262 . C26 . H263 . 105.7(9)    no
Pd1 . C27 . H271 . 109.2(3)    no
Pd1 . C27 . H272 . 109.8(3)    no
H271 . C27 . H272 . 109.0(4)    no
Pd1 . C27 . H273 . 109.8(3)    no
H271 . C27 . H273 . 109.0(3)    no
H272 . C27 . H273 . 109.9(4)    no
Pd1 . C28 . H281 . 110.0(3)    no
Pd1 . C28 . H282 . 109.6(3)    no
H281 . C28 . H282 . 108.6(4)    no
Pd1 . C28 . H283 . 110.2(3)    no
H281 . C28 . H283 . 109.5(4)    no
H282 . C28 . H283 . 108.8(4)    no
#===END