#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:47:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179674 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/26/4512673.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4512673
loop_
_publ_author_name
'Ionescu, Andreea'
'Lento, Raffaella'
'Mastropietro, Teresa F.'
'Aiello, Iolinda'
'Termine, Roberto'
'Golemme, Attilio'
'Ghedini, Mauro'
'Bellec, Nathalie'
'Pini, Elena'
'Rimoldi, Isabella'
'Godbert, Nicolas'
_publ_section_title
;
 Electropolymerized highly photoconductive thin films of cyclopalladated
 and cycloplatinated complexes.
;
_journal_issue                   7
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              4019
_journal_page_last               4028
_journal_paper_doi               10.1021/am506984m
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety         'C45 H35 N3 O2 Pd'
_chemical_formula_sum            'C45 H35 N3 O2 Pd'
_chemical_formula_weight         756.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.023(14)
_cell_angle_beta                 92.432(14)
_cell_angle_gamma                106.440(13)
_cell_formula_units_Z            2
_cell_length_a                   6.5511(19)
_cell_length_b                   9.456(3)
_cell_length_c                   31.810(9)
_cell_measurement_reflns_used    6571
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.42
_cell_measurement_theta_min      2.25
_cell_volume                     1884.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28985
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         0.64
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Laminar
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.693
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         6977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.1111
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3191
_reflns_number_gt                4285
_reflns_number_total             6977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am506984m_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512671--4512675.cif.
;
_cod_original_cell_volume        1884.0(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.74736(11) -0.19959(7) 0.63022(2) 0.0547(3) Uani 1 1 d . . .
N1 N 1.9588(13) -0.3251(8) 0.6387(3) 0.060(2) Uani 1 1 d . . .
N2 N 1.5550(13) -0.0598(8) 0.6186(3) 0.059(2) Uani 1 1 d . . .
N3 N 1.2208(18) 0.7922(10) 0.9008(3) 0.082(3) Uani 1 1 d . . .
O1 O 1.7224(11) -0.2629(8) 0.5662(2) 0.0659(19) Uani 1 1 d . . .
O2 O 1.1307(14) -0.2313(9) 0.4369(3) 0.091(3) Uani 1 1 d . . .
C1 C 2.0259(19) -0.3963(11) 0.6061(4) 0.074(3) Uani 1 1 d . . .
H1 H 1.9672 -0.3977 0.5789 0.089 Uiso 1 1 calc R . .
C2 C 2.1850(18) -0.4680(11) 0.6137(4) 0.078(4) Uani 1 1 d . . .
H2 H 2.2292 -0.5185 0.5916 0.094 Uiso 1 1 calc R . .
C3 C 2.2757(19) -0.4623(12) 0.6547(4) 0.076(3) Uani 1 1 d . . .
H3 H 2.3836 -0.5062 0.6600 0.091 Uiso 1 1 calc R . .
C4 C 2.2017(18) -0.3904(13) 0.6870(4) 0.073(3) Uani 1 1 d . . .
H4 H 2.2585 -0.3881 0.7144 0.087 Uiso 1 1 calc R . .
C5 C 2.0444(16) -0.3216(11) 0.6792(3) 0.061(3) Uani 1 1 d . . .
C6 C 1.9555(16) -0.2367(11) 0.7102(3) 0.061(3) Uani 1 1 d . . .
C7 C 2.023(2) -0.2167(16) 0.7543(4) 0.087(4) Uani 1 1 d . . .
H7 H 2.1287 -0.2563 0.7643 0.104 Uiso 1 1 calc R . .
C8 C 1.931(2) -0.1398(19) 0.7815(5) 0.104(5) Uani 1 1 d . . .
H8 H 1.9776 -0.1254 0.8099 0.125 Uiso 1 1 calc R . .
C9 C 1.770(2) -0.0829(17) 0.7672(4) 0.096(4) Uani 1 1 d . . .
H9 H 1.7046 -0.0346 0.7863 0.115 Uiso 1 1 calc R . .
C10 C 1.7032(18) -0.0968(12) 0.7245(4) 0.069(3) Uani 1 1 d . . .
H10 H 1.5943 -0.0577 0.7159 0.083 Uiso 1 1 calc R . .
C11 C 1.7972(16) -0.1689(10) 0.6941(3) 0.060(3) Uani 1 1 d . . .
C12 C 1.5770(15) -0.2506(9) 0.5375(3) 0.055(2) Uani 1 1 d . . .
C13 C 1.5665(18) -0.3236(10) 0.4965(4) 0.067(3) Uani 1 1 d . . .
H13 H 1.6620 -0.3776 0.4909 0.080 Uiso 1 1 calc R . .
C14 C 1.4154(18) -0.3159(10) 0.4643(3) 0.067(3) Uani 1 1 d . . .
H14 H 1.4099 -0.3677 0.4384 0.081 Uiso 1 1 calc R . .
C15 C 1.2734(18) -0.2312(11) 0.4708(4) 0.067(3) Uani 1 1 d . . .
C16 C 1.2771(17) -0.1592(10) 0.5110(4) 0.067(3) Uani 1 1 d . . .
H16 H 1.1801 -0.1060 0.5161 0.081 Uiso 1 1 calc R . .
C17 C 1.4301(16) -0.1672(10) 0.5444(3) 0.057(2) Uani 1 1 d . . .
C18 C 1.0065(19) -0.1311(14) 0.4402(4) 0.085(4) Uani 1 1 d . . .
H18A H 0.9121 -0.1565 0.4626 0.128 Uiso 1 1 calc R . .
H18B H 0.9246 -0.1362 0.4141 0.128 Uiso 1 1 calc R . .
H18C H 1.0987 -0.0325 0.4460 0.128 Uiso 1 1 calc R . .
C19 C 1.4412(17) -0.0727(10) 0.5831(4) 0.064(3) Uani 1 1 d . . .
H19 H 1.3523 -0.0116 0.5821 0.077 Uiso 1 1 calc R . .
C20 C 1.5338(15) 0.0548(10) 0.6498(3) 0.056(2) Uani 1 1 d . . .
C21 C 1.3374(16) 0.0502(10) 0.6650(4) 0.062(3) Uani 1 1 d . . .
H21 H 1.2163 -0.0222 0.6540 0.074 Uiso 1 1 calc R . .
C22 C 1.3188(17) 0.1522(11) 0.6965(4) 0.065(3) Uani 1 1 d . . .
H22 H 1.1857 0.1462 0.7066 0.078 Uiso 1 1 calc R . .
C23 C 1.4993(16) 0.2655(10) 0.7135(3) 0.060(3) Uani 1 1 d . . .
C24 C 1.6956(17) 0.2747(11) 0.6955(3) 0.067(3) Uani 1 1 d . . .
H24 H 1.8147 0.3524 0.7045 0.080 Uiso 1 1 calc R . .
C25 C 1.7155(15) 0.1676(10) 0.6638(3) 0.060(3) Uani 1 1 d . . .
H25 H 1.8465 0.1730 0.6528 0.072 Uiso 1 1 calc R . .
C26 C 1.4847(18) 0.3737(11) 0.7482(4) 0.067(3) Uani 1 1 d . . .
H26 H 1.6004 0.4576 0.7531 0.080 Uiso 1 1 calc R . .
C27 C 1.3235(19) 0.3622(11) 0.7727(4) 0.078(3) Uani 1 1 d . A .
H27 H 1.2084 0.2778 0.7679 0.094 Uiso 1 1 calc R . .
C28 C 1.3075(19) 0.4716(11) 0.8075(4) 0.069(3) Uani 1 1 d . . .
C31 C 1.2481(18) 0.6817(11) 0.8704(3) 0.067(3) Uani 1 1 d . A .
C29A C 1.193(4) 0.436(2) 0.8486(9) 0.071(8) Uani 0.49(2) 1 d P A 1
H29A H 1.1464 0.3380 0.8552 0.086 Uiso 0.49(2) 1 calc PR A 1
C30A C 1.157(4) 0.543(3) 0.8763(10) 0.070(7) Uani 0.49(2) 1 d P A 1
H30A H 1.0693 0.5160 0.8986 0.083 Uiso 0.49(2) 1 calc PR A 1
C32A C 1.373(5) 0.742(3) 0.8396(7) 0.071(8) Uani 0.49(2) 1 d P A 1
H32A H 1.4301 0.8430 0.8380 0.085 Uiso 0.49(2) 1 calc PR A 1
C33A C 1.410(4) 0.634(3) 0.8094(9) 0.066(7) Uani 0.49(2) 1 d P A 1
H33A H 1.5071 0.6691 0.7893 0.079 Uiso 0.49(2) 1 calc PR A 1
C29B C 1.094(3) 0.4556(19) 0.8193(7) 0.053(6) Uani 0.51(2) 1 d P A 2
H29B H 0.9766 0.3829 0.8069 0.064 Uiso 0.51(2) 1 calc PR A 2
C30B C 1.076(4) 0.559(2) 0.8513(8) 0.059(6) Uani 0.51(2) 1 d P A 2
H30B H 0.9414 0.5481 0.8613 0.071 Uiso 0.51(2) 1 calc PR A 2
C32B C 1.453(4) 0.681(3) 0.8520(8) 0.072(9) Uani 0.51(2) 1 d P A 2
H32B H 1.5749 0.7544 0.8622 0.086 Uiso 0.51(2) 1 calc PR A 2
C33B C 1.474(4) 0.579(3) 0.8204(7) 0.062(7) Uani 0.51(2) 1 d P A 2
H33B H 1.6048 0.5874 0.8090 0.075 Uiso 0.51(2) 1 calc PR A 2
C34A C 1.025(2) 0.7674(12) 0.9291(3) 0.071(8) Uani 0.514(11) 1 d PG B 1
C35A C 1.0612(19) 0.8248(10) 0.9708(4) 0.095(10) Uani 0.514(11) 1 d PG B 1
H35A H 1.1955 0.8847 0.9804 0.114 Uiso 0.514(11) 1 calc PR B 1
C36A C 0.897(2) 0.7927(14) 0.9981(4) 0.096(11) Uani 0.514(11) 1 d PG B 1
H36A H 0.9206 0.8311 1.0260 0.116 Uiso 0.514(11) 1 calc PR B 1
C37A C 0.6959(19) 0.7032(16) 0.9837(5) 0.102(11) Uani 0.514(11) 1 d PG B 1
H37A H 0.5857 0.6817 1.0020 0.122 Uiso 0.514(11) 1 calc PR B 1
C38A C 0.6599(15) 0.6457(15) 0.9421(5) 0.095(9) Uani 0.514(11) 1 d PG B 1
H38A H 0.5256 0.5859 0.9325 0.114 Uiso 0.514(11) 1 calc PR B 1
C39A C 0.825(2) 0.6778(14) 0.9148(3) 0.080(7) Uani 0.514(11) 1 d PG B 1
H39A H 0.8005 0.6394 0.8869 0.096 Uiso 0.514(11) 1 calc PR B 1
C34B C 1.0938(17) 0.7347(13) 0.9344(3) 0.057(7) Uani 0.486(11) 1 d PG B 2
C35B C 0.969(2) 0.8243(9) 0.9470(4) 0.092(11) Uani 0.486(11) 1 d PG B 2
H35B H 0.9764 0.9108 0.9337 0.111 Uiso 0.486(11) 1 calc PR B 2
C36B C 0.833(2) 0.7847(12) 0.9795(4) 0.104(13) Uani 0.486(11) 1 d PG B 2
H36B H 0.7492 0.8446 0.9879 0.125 Uiso 0.486(11) 1 calc PR B 2
C37B C 0.821(2) 0.6554(15) 0.9993(4) 0.110(11) Uani 0.486(11) 1 d PG B 2
H37B H 0.7304 0.6289 1.0211 0.132 Uiso 0.486(11) 1 calc PR B 2
C38B C 0.946(2) 0.5659(13) 0.9867(4) 0.102(10) Uani 0.486(11) 1 d PG . 2
H38B H 0.9389 0.4794 1.0000 0.123 Uiso 0.486(11) 1 calc PR B 2
C39B C 1.0825(19) 0.6055(13) 0.9543(4) 0.070(6) Uani 0.486(11) 1 d PG B 2
H39B H 1.1661 0.5456 0.9458 0.084 Uiso 0.486(11) 1 calc PR B 2
C40A C 1.3742(19) 0.9323(8) 0.9002(3) 0.057(7) Uani 0.524(12) 1 d PG B 1
C41A C 1.466(2) 1.0071(12) 0.9382(3) 0.085(8) Uani 0.524(12) 1 d PG B 1
H41A H 1.4429 0.9598 0.9632 0.102 Uiso 0.524(12) 1 calc PR B 1
C42A C 1.592(2) 1.1528(14) 0.9389(4) 0.126(14) Uani 0.524(12) 1 d PG B 1
H42A H 1.6536 1.2029 0.9643 0.151 Uiso 0.524(12) 1 calc PR B 1
C43A C 1.627(2) 1.2236(11) 0.9015(5) 0.15(2) Uani 0.524(12) 1 d PG B 1
H43A H 1.7111 1.3211 0.9020 0.175 Uiso 0.524(12) 1 calc PR B 1
C44A C 1.535(2) 1.1487(12) 0.8635(3) 0.094(8) Uani 0.524(12) 1 d PG B 1
H44A H 1.5579 1.1961 0.8385 0.112 Uiso 0.524(12) 1 calc PR B 1
C45A C 1.409(2) 1.0031(11) 0.8628(2) 0.071(6) Uani 0.524(12) 1 d PG B 1
H45A H 1.3472 0.9530 0.8374 0.085 Uiso 0.524(12) 1 calc PR B 1
C40B C 1.3227(16) 0.9592(9) 0.9008(3) 0.065(8) Uani 0.476(12) 1 d PG B 2
C41B C 1.2094(15) 1.0574(15) 0.8900(4) 0.070(7) Uani 0.476(12) 1 d PG B 2
H41B H 1.0631 1.0230 0.8837 0.084 Uiso 0.476(12) 1 calc PR B 2
C42B C 1.315(3) 1.2068(13) 0.8887(5) 0.088(9) Uani 0.476(12) 1 d PG B 2
H42B H 1.2390 1.2725 0.8815 0.106 Uiso 0.476(12) 1 calc PR B 2
C43B C 1.533(3) 1.2581(8) 0.8981(4) 0.14(2) Uani 0.476(12) 1 d PG B 2
H43B H 1.6039 1.3581 0.8973 0.166 Uiso 0.476(12) 1 calc PR B 2
C44B C 1.6467(16) 1.1599(13) 0.9089(4) 0.14(2) Uani 0.476(12) 1 d PG B 2
H44B H 1.7930 1.1942 0.9152 0.171 Uiso 0.476(12) 1 calc PR B 2
C45B C 1.5413(16) 1.0105(12) 0.9102(4) 0.084(8) Uani 0.476(12) 1 d PG B 2
H45B H 1.6172 0.9448 0.9174 0.101 Uiso 0.476(12) 1 calc PR B 2
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'
O O 0.0106 0.0060 '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'
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
C11 Pd1 O1 169.3(3) . .
C11 Pd1 N1 81.1(4) . .
O1 Pd1 N1 88.5(3) . .
C11 Pd1 N2 101.0(4) . .
O1 Pd1 N2 89.6(3) . .
N1 Pd1 N2 174.8(3) . .
C1 N1 C5 120.8(9) . .
C1 N1 Pd1 122.9(7) . .
C5 N1 Pd1 116.0(7) . .
C19 N2 C20 115.6(8) . .
C19 N2 Pd1 121.5(7) . .
C20 N2 Pd1 122.9(6) . .
C40A N3 C34B 127.6(9) . .
C40A N3 C31 114.6(10) . .
C34B N3 C31 114.4(9) . .
C40A N3 C40B 18.10(15) . .
C34B N3 C40B 119.2(9) . .
C31 N3 C40B 126.4(9) . .
C40A N3 C34A 121.7(9) . .
C34B N3 C34A 23.8(2) . .
C31 N3 C34A 123.4(9) . .
C40B N3 C34A 107.2(9) . .
C12 O1 Pd1 127.8(7) . .
C15 O2 C18 117.7(9) . .
N1 C1 C2 119.9(11) . .
N1 C1 H1 120.0 . .
C2 C1 H1 120.0 . .
C3 C2 C1 119.5(11) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C4 C3 C2 118.9(11) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 121.0(10) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
N1 C5 C4 119.8(10) . .
N1 C5 C6 113.1(8) . .
C4 C5 C6 127.0(10) . .
C7 C6 C11 120.1(10) . .
C7 C6 C5 122.9(10) . .
C11 C6 C5 116.9(9) . .
C8 C7 C6 120.2(12) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 120.4(13) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C8 C9 C10 121.2(13) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C9 C10 C11 121.6(11) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C6 116.1(10) . .
C10 C11 Pd1 131.4(8) . .
C6 C11 Pd1 112.5(7) . .
O1 C12 C17 124.1(9) . .
O1 C12 C13 118.8(9) . .
C17 C12 C13 117.1(9) . .
C14 C13 C12 121.9(10) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C15 C14 C13 121.1(10) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
O2 C15 C14 116.4(10) . .
O2 C15 C16 125.0(10) . .
C14 C15 C16 118.6(10) . .
C15 C16 C17 120.9(10) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C12 C17 C16 120.3(10) . .
C12 C17 C19 122.5(9) . .
C16 C17 C19 116.8(9) . .
O2 C18 H18A 109.5 . .
O2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 C17 130.9(9) . .
N2 C19 H19 114.5 . .
C17 C19 H19 114.5 . .
C21 C20 C25 120.8(9) . .
C21 C20 N2 120.6(8) . .
C25 C20 N2 118.6(9) . .
C20 C21 C22 120.8(10) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C21 C22 C23 121.1(10) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C22 117.2(9) . .
C24 C23 C26 120.6(9) . .
C22 C23 C26 122.1(10) . .
C23 C24 C25 121.5(9) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C20 C25 C24 118.3(9) . .
C20 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C27 C26 C23 126.4(11) . .
C27 C26 H26 116.8 . .
C23 C26 H26 116.8 . .
C26 C27 C28 126.6(11) . .
C26 C27 H27 116.7 . .
C28 C27 H27 116.7 . .
C33B C28 C29B 125.8(16) . .
C33B C28 C33A 34.1(13) . .
C29B C28 C33A 104.9(15) . .
C33B C28 C27 119.9(15) . .
C29B C28 C27 113.8(12) . .
C33A C28 C27 125.9(15) . .
C33B C28 C29A 101.8(15) . .
C29B C28 C29A 46.0(11) . .
C33A C28 C29A 107.4(15) . .
C27 C28 C29A 126.6(12) . .
C30A C31 C32A 129.5(18) . .
C30A C31 N3 118.4(15) . .
C32A C31 N3 112.1(14) . .
C30A C31 C30B 41.1(13) . .
C32A C31 C30B 107.9(16) . .
N3 C31 C30B 124.6(13) . .
C30A C31 C32B 104.1(16) . .
C32A C31 C32B 39.3(12) . .
N3 C31 C32B 125.1(12) . .
C30B C31 C32B 110.1(13) . .
C30A C29A C28 123(2) . .
C30A C29A H29A 118.3 . .
C28 C29A H29A 118.3 . .
C31 C30A C29A 118(2) . .
C31 C30A H30A 120.8 . .
C29A C30A H30A 120.8 . .
C31 C32A C33A 114(2) . .
C31 C32A H32A 123.2 . .
C33A C32A H32A 123.2 . .
C32A C33A C28 126(2) . .
C32A C33A H33A 116.9 . .
C28 C33A H33A 116.9 . .
C30B C29B C28 114.3(17) . .
C30B C29B H29B 122.8 . .
C28 C29B H29B 122.8 . .
C29B C30B C31 126.3(19) . .
C29B C30B H30B 116.8 . .
C31 C30B H30B 116.8 . .
C33B C32B C31 124.5(18) . .
C33B C32B H32B 117.8 . .
C31 C32B H32B 117.8 . .
C28 C33B C32B 119(2) . .
C28 C33B H33B 120.7 . .
C32B C33B H33B 120.7 . .
C35A C34A C39A 120.0 . .
C35A C34A N3 118.3(9) . .
C39A C34A N3 121.4(9) . .
C34A C35A C36A 120.00(6) . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C37A C36A C35A 120.0 . .
C37A C36A H36A 120.0 . .
C35A C36A H36A 120.0 . .
C38A C37A C36A 120.0 . .
C38A C37A H37A 120.0 . .
C36A C37A H37A 120.0 . .
C37A C38A C39A 120.0 . .
C37A C38A H38A 120.0 . .
C39A C38A H38A 120.0 . .
C38A C39A C34A 120.0 . .
C38A C39A H39A 120.0 . .
C34A C39A H39A 120.0 . .
C35B C34B C39B 120.0 . .
C35B C34B N3 112.0(10) . .
C39B C34B N3 128.0(10) . .
C36B C35B C34B 120.0 . .
C36B C35B H35B 120.0 . .
C34B C35B H35B 120.0 . .
C35B C36B C37B 120.0 . .
C35B C36B H36B 120.0 . .
C37B C36B H36B 120.0 . .
C38B C37B C36B 120.0 . .
C38B C37B H37B 120.0 . .
C36B C37B H37B 120.0 . .
C39B C38B C37B 120.0 . .
C39B C38B C38B 102.7(16) . 2_767
C37B C38B C38B 133.5(16) . 2_767
C39B C38B H38B 120.0 . .
C37B C38B H38B 120.0 . .
C38B C38B H38B 24.6 2_767 .
C38B C39B C34B 120.0 . .
C38B C39B H39B 120.0 . .
C34B C39B H39B 120.0 . .
C41A C40A C45A 120.0 . .
C41A C40A N3 119.1(8) . .
C45A C40A N3 120.3(8) . .
C40A C41A C42A 120.0 . .
C40A C41A H41A 120.0 . .
C42A C41A H41A 120.0 . .
C41A C42A C43A 120.0 . .
C41A C42A H42A 120.0 . .
C43A C42A H42A 120.0 . .
C44A C43A C42A 120.0 . .
C44A C43A H43A 120.0 . .
C42A C43A H43A 120.0 . .
C43A C44A C45A 120.0 . .
C43A C44A H44A 120.0 . .
C45A C44A H44A 120.0 . .
C44A C45A C40A 120.0 . .
C44A C45A H45A 120.0 . .
C40A C45A H45A 120.0 . .
C41B C40B C45B 120.0 . .
C41B C40B N3 123.2(9) . .
C45B C40B N3 116.7(9) . .
C42B C41B C40B 120.0 . .
C42B C41B H41B 120.0 . .
C40B C41B H41B 120.0 . .
C43B C42B C41B 120.0 . .
C43B C42B H42B 120.0 . .
C41B C42B H42B 120.0 . .
C42B C43B C44B 120.0 . .
C42B C43B H43B 120.0 . .
C44B C43B H43B 120.0 . .
C45B C44B C43B 120.0 . .
C45B C44B H44B 120.0 . .
C43B C44B H44B 120.0 . .
C44B C45B C40B 120.0 . .
C44B C45B H45B 120.0 . .
C40B C45B H45B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C11 2.037(11) .
Pd1 O1 2.078(7) .
Pd1 N1 2.082(8) .
Pd1 N2 2.104(8) .
N1 C1 1.362(15) .
N1 C5 1.379(13) .
N2 C19 1.309(13) .
N2 C20 1.471(12) .
N3 C40A 1.420(13) .
N3 C34B 1.420(13) .
N3 C31 1.438(13) .
N3 C40B 1.530(12) .
N3 C34A 1.569(15) .
O1 C12 1.326(11) .
O2 C15 1.396(12) .
O2 C18 1.416(14) .
C1 C2 1.414(15) .
C1 H1 0.9300 .
C2 C3 1.402(17) .
C2 H2 0.9300 .
C3 C4 1.383(16) .
C3 H3 0.9300 .
C4 C5 1.385(14) .
C4 H4 0.9300 .
C5 C6 1.479(15) .
C6 C7 1.438(16) .
C6 C11 1.454(14) .
C7 C8 1.363(19) .
C7 H7 0.9300 .
C8 C9 1.388(18) .
C8 H8 0.9300 .
C9 C10 1.394(17) .
C9 H9 0.9300 .
C10 C11 1.414(15) .
C10 H10 0.9300 .
C12 C17 1.424(13) .
C12 C13 1.432(14) .
C13 C14 1.413(15) .
C13 H13 0.9300 .
C14 C15 1.403(15) .
C14 H14 0.9300 .
C15 C16 1.413(15) .
C16 C17 1.450(13) .
C16 H16 0.9300 .
C17 C19 1.468(14) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19 0.9300 .
C20 C21 1.383(14) .
C20 C25 1.393(13) .
C21 C22 1.386(15) .
C21 H21 0.9300 .
C22 C23 1.416(14) .
C22 H22 0.9300 .
C23 C24 1.412(14) .
C23 C26 1.490(14) .
C24 C25 1.427(14) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.322(15) .
C26 H26 0.9300 .
C27 C28 1.503(15) .
C27 H27 0.9300 .
C28 C33B 1.30(3) .
C28 C29B 1.43(2) .
C28 C33A 1.49(3) .
C28 C29A 1.54(3) .
C31 C30A 1.31(3) .
C31 C32A 1.35(3) .
C31 C30B 1.45(3) .
C31 C32B 1.49(2) .
C29A C30A 1.38(3) .
C29A H29A 0.9300 .
C30A H30A 0.9300 .
C32A C33A 1.44(4) .
C32A H32A 0.9300 .
C33A H33A 0.9300 .
C29B C30B 1.41(3) .
C29B H29B 0.9300 .
C30B H30B 0.9300 .
C32B C33B 1.40(3) .
C32B H32B 0.9300 .
C33B H33B 0.9300 .
C34A C35A 1.3900 .
C34A C39A 1.3900 .
C35A C36A 1.3900 .
C35A H35A 0.9300 .
C36A C37A 1.3900 .
C36A H36A 0.9300 .
C37A C38A 1.3900 .
C37A H37A 0.9300 .
C38A C39A 1.3900 .
C38A H38A 0.9300 .
C39A H39A 0.9300 .
C34B C35B 1.3900 .
C34B C39B 1.3900 .
C35B C36B 1.3900 .
C35B H35B 0.9300 .
C36B C37B 1.3900 .
C36B H36B 0.9300 .
C37B C38B 1.3900 .
C37B H37B 0.9300 .
C38B C39B 1.3900 .
C38B C38B 1.820(17) 2_767
C38B H38B 0.9300 .
C39B H39B 0.9300 .
C40A C41A 1.3900 .
C40A C45A 1.3900 .
C41A C42A 1.3900 .
C41A H41A 0.9300 .
C42A C43A 1.3900 .
C42A H42A 0.9300 .
C43A C44A 1.3900 .
C43A H43A 0.9300 .
C44A C45A 1.3900 .
C44A H44A 0.9300 .
C45A H45A 0.9300 .
C40B C41B 1.3900 .
C40B C45B 1.3900 .
C41B C42B 1.3900 .
C41B H41B 0.9300 .
C42B C43B 1.3900 .
C42B H42B 0.9300 .
C43B C44B 1.3900 .
C43B H43B 0.9300 .
C44B C45B 1.3900 .
C44B H44B 0.9300 .
C45B H45B 0.9300 .
