#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/49/4024950.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_4024950
loop_
_publ_author_name
'Suzanne R. Golisz'
'Nilay Hazari'
'Jay A. Labinger'
'John E. Bercaw'
_publ_contact_author
;
 Dr J. Bercaw or Dr J. Labinger           
 Arnold and Mabel Beckman Laboratories of Chemical Synthesis, 
 California Institute of Technology, 
 Pasadena, California 91125
;
_publ_contact_author_email       'bercaw@caltech.edu or jal@caltech.edu'
_publ_contact_author_fax         '+1 1865 285141'
_publ_contact_author_phone       '+1 626 395 6576'
_publ_section_title
;
Activation of the C-N Bond in Nitromethane by Palladium α-Diimine
Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8441
_journal_page_last               8443
_journal_paper_doi               10.1021/jo901635g
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C28 H40 N4 O4 Pd'
_chemical_formula_sum            'C28 H40 N4 O4 Pd'
_chemical_formula_weight         603.04
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.739(2)
_cell_angle_beta                 92.412(2)
_cell_angle_gamma                117.762(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9242(3)
_cell_length_b                   9.0229(3)
_cell_length_c                   19.8217(8)
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.35
_cell_measurement_theta_min      2.56
_cell_volume                     1408.85(9)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω scans; 18 settings'
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            66411
_diffrn_reflns_theta_full        43.54
_diffrn_reflns_theta_max         43.54
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.8504
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.803
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.541
_refine_ls_hydrogen_treatment    Unrestrained
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     494
_refine_ls_number_reflns         18534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.541
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                16607
_reflns_number_total             18534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901635g_si_002_1.cif
_cod_data_source_block           COMPOUND_1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024950
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 0.494118(7) 0.114641(7) 0.746437(3) 0.00895(2) Uani 1 1 d . . .
O1 O 0.70262(11) 0.02558(12) 0.66935(5) 0.0360(2) Uani 1 1 d . . .
O2 O 0.43743(11) -0.12758(10) 0.64182(4) 0.02747(16) Uani 1 1 d . . .
O3 O 0.31560(9) -0.18763(9) 0.81294(5) 0.02782(17) Uani 1 1 d . . .
O4 O 0.58595(9) -0.08244(9) 0.82929(4) 0.02568(16) Uani 1 1 d . . .
N1 N 0.52850(8) 0.31699(8) 0.69286(3) 0.01004(10) Uani 1 1 d . . .
N2 N 0.43669(8) 0.25173(8) 0.81531(3) 0.00938(10) Uani 1 1 d . . .
N3 N 0.55346(10) -0.01022(10) 0.67559(4) 0.01675(13) Uani 1 1 d . . .
N4 N 0.46002(9) -0.07661(9) 0.80423(4) 0.01330(11) Uani 1 1 d . . .
C1 C 0.50049(9) 0.42883(9) 0.72437(4) 0.01077(12) Uani 1 1 d . . .
C2 C 0.44810(9) 0.39108(9) 0.79495(4) 0.01020(12) Uani 1 1 d . . .
C3 C 0.51799(12) 0.58682(11) 0.69574(5) 0.01578(14) Uani 1 1 d . . .
C4 C 0.41617(12) 0.51265(11) 0.83629(5) 0.01631(14) Uani 1 1 d . . .
C5 C 0.58969(10) 0.34235(10) 0.62573(4) 0.01125(12) Uani 1 1 d . . .
C6 C 0.76152(10) 0.45280(10) 0.61877(4) 0.01353(13) Uani 1 1 d . . .
C7 C 0.81698(12) 0.47117(12) 0.55301(5) 0.01883(16) Uani 1 1 d . . .
C8 C 0.70653(13) 0.38190(13) 0.49812(5) 0.02057(17) Uani 1 1 d . . .
C9 C 0.53748(12) 0.27202(12) 0.50700(5) 0.01782(15) Uani 1 1 d . . .
C10 C 0.47519(10) 0.24866(10) 0.57124(4) 0.01313(13) Uani 1 1 d . . .
C11 C 0.88700(10) 0.54462(12) 0.67846(5) 0.01648(15) Uani 1 1 d . . .
C12 C 0.99990(14) 0.73050(14) 0.66699(6) 0.0273(2) Uani 1 1 d . . .
C13 C 0.99667(16) 0.45922(17) 0.69414(8) 0.0327(3) Uani 1 1 d . . .
C14 C 0.29055(11) 0.12922(11) 0.58218(4) 0.01508(14) Uani 1 1 d . . .
C15 C 0.18663(13) 0.22333(14) 0.59180(6) 0.02416(19) Uani 1 1 d . . .
C16 C 0.20738(13) -0.00688(13) 0.52481(6) 0.02227(18) Uani 1 1 d . . .
C17 C 0.39443(9) 0.20176(9) 0.88326(4) 0.00998(11) Uani 1 1 d . . .
C18 C 0.52134(10) 0.27420(10) 0.93599(4) 0.01152(12) Uani 1 1 d . . .
C19 C 0.47887(11) 0.21104(11) 0.99991(4) 0.01569(14) Uani 1 1 d . . .
C20 C 0.31718(12) 0.08499(11) 1.01032(5) 0.01771(15) Uani 1 1 d . . .
C21 C 0.19370(11) 0.01894(11) 0.95743(4) 0.01575(14) Uani 1 1 d . . .
C22 C 0.22945(10) 0.07458(10) 0.89217(4) 0.01182(12) Uani 1 1 d . . .
C23 C 0.69867(10) 0.41148(10) 0.92399(4) 0.01344(13) Uani 1 1 d . . .
C24 C 0.78565(12) 0.53025(12) 0.98630(5) 0.01994(17) Uani 1 1 d . . .
C25 C 0.80938(12) 0.33591(13) 0.89884(6) 0.02177(18) Uani 1 1 d . . .
C26 C 0.09610(10) 0.00629(11) 0.83367(5) 0.01463(14) Uani 1 1 d . . .
C27 C 0.01538(13) 0.12151(14) 0.82230(7) 0.0253(2) Uani 1 1 d . . .
C28 C -0.04284(12) -0.17281(12) 0.84240(5) 0.02064(17) Uani 1 1 d . . .
H3A H 0.5507(18) 0.5954(18) 0.6463(8) 0.028(4) Uiso 1 1 d . . .
H3B H 0.5913(19) 0.6768(19) 0.7259(8) 0.031(4) Uiso 1 1 d . . .
H3C H 0.4144(17) 0.5965(17) 0.7016(7) 0.021(3) Uiso 1 1 d . . .
H4A H 0.3809(19) 0.478(2) 0.8838(9) 0.034(4) Uiso 1 1 d . . .
H4B H 0.3220(19) 0.5260(19) 0.8175(8) 0.030(4) Uiso 1 1 d . . .
H4C H 0.5105(18) 0.6178(19) 0.8420(8) 0.029(4) Uiso 1 1 d . . .
H7 H 0.9342(17) 0.5485(17) 0.5466(8) 0.023(3) Uiso 1 1 d . . .
H8 H 0.7390(18) 0.3798(19) 0.4531(8) 0.028(4) Uiso 1 1 d . . .
H9 H 0.4632(16) 0.2039(16) 0.4681(7) 0.016(3) Uiso 1 1 d . . .
H11 H 0.8306(17) 0.5414(17) 0.7200(8) 0.023(3) Uiso 1 1 d . . .
H12A H 1.080(2) 0.739(2) 0.6316(10) 0.044(5) Uiso 1 1 d . . .
H12B H 1.0661(18) 0.7841(19) 0.7055(9) 0.028(4) Uiso 1 1 d . . .
H12C H 0.9320(18) 0.7885(19) 0.6584(8) 0.028(4) Uiso 1 1 d . . .
H13A H 0.933(2) 0.353(3) 0.7010(11) 0.061(6) Uiso 1 1 d . . .
H13B H 1.074(2) 0.514(2) 0.7321(10) 0.044(5) Uiso 1 1 d . . .
H13C H 1.074(2) 0.463(2) 0.6556(11) 0.050(5) Uiso 1 1 d . . .
H14 H 0.2885(16) 0.0759(17) 0.6243(7) 0.020(3) Uiso 1 1 d . . .
H15A H 0.2382(16) 0.3103(17) 0.6275(8) 0.022(3) Uiso 1 1 d . . .
H15B H 0.073(2) 0.152(2) 0.6007(9) 0.041(4) Uiso 1 1 d . . .
H15C H 0.1805(18) 0.2764(18) 0.5543(8) 0.026(4) Uiso 1 1 d . . .
H16A H 0.1957(19) 0.048(2) 0.4841(9) 0.035(4) Uiso 1 1 d . . .
H16B H 0.090(2) -0.085(2) 0.5365(9) 0.035(4) Uiso 1 1 d . . .
H16C H 0.2721(19) -0.0652(19) 0.5166(8) 0.030(4) Uiso 1 1 d . . .
H19 H 0.5558(16) 0.2502(17) 1.0348(7) 0.019(3) Uiso 1 1 d . . .
H20 H 0.2942(17) 0.0491(18) 1.0541(8) 0.024(3) Uiso 1 1 d . . .
H21 H 0.0753(16) -0.0673(16) 0.9652(7) 0.019(3) Uiso 1 1 d . . .
H23 H 0.6974(17) 0.4875(17) 0.8889(8) 0.023(3) Uiso 1 1 d . . .
H24A H 0.7199(19) 0.5818(19) 1.0012(8) 0.030(4) Uiso 1 1 d . . .
H24B H 0.8941(16) 0.6206(17) 0.9774(7) 0.019(3) Uiso 1 1 d . . .
H24C H 0.8048(17) 0.4709(18) 1.0210(8) 0.022(3) Uiso 1 1 d . . .
H25A H 0.8270(17) 0.2753(18) 0.9352(8) 0.023(3) Uiso 1 1 d . . .
H25B H 0.912(2) 0.421(2) 0.8911(8) 0.032(4) Uiso 1 1 d . . .
H25C H 0.7519(19) 0.255(2) 0.8590(9) 0.035(4) Uiso 1 1 d . . .
H26 H 0.1529(16) 0.0027(16) 0.7931(7) 0.017(3) Uiso 1 1 d . . .
H27A H -0.030(2) 0.139(2) 0.8603(9) 0.033(4) Uiso 1 1 d . . .
H27B H -0.0667(19) 0.082(2) 0.7888(9) 0.033(4) Uiso 1 1 d . . .
H27C H 0.097(2) 0.234(2) 0.8122(10) 0.047(5) Uiso 1 1 d . . .
H28A H 0.0091(17) -0.2521(17) 0.8499(8) 0.021(3) Uiso 1 1 d . . .
H28B H -0.1128(18) -0.2137(18) 0.8025(8) 0.026(4) Uiso 1 1 d . . .
H28C H -0.1140(17) -0.1794(17) 0.8799(8) 0.024(3) Uiso 1 1 d . . .
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
_geom_angle_publ_flag
N4 Pd1 N3 84.86(3) . . yes
N4 Pd1 N1 176.52(3) . . yes
N3 Pd1 N1 98.52(3) . . yes
N4 Pd1 N2 98.10(3) . . yes
N3 Pd1 N2 177.04(3) . . yes
N1 Pd1 N2 78.52(3) . . yes
C1 N1 C5 120.80(7) . . ?
C1 N1 Pd1 115.71(5) . . ?
C5 N1 Pd1 123.39(5) . . ?
C2 N2 C17 121.57(7) . . ?
C2 N2 Pd1 115.54(5) . . ?
C17 N2 Pd1 122.82(5) . . ?
O1 N3 O2 121.51(8) . . ?
O1 N3 Pd1 119.73(7) . . ?
O2 N3 Pd1 118.65(7) . . ?
O3 N4 O4 120.97(8) . . ?
O3 N4 Pd1 120.25(6) . . ?
O4 N4 Pd1 118.76(6) . . ?
N1 C1 C2 114.99(7) . . ?
N1 C1 C3 125.30(8) . . ?
C2 C1 C3 119.71(7) . . ?
N2 C2 C4 125.21(7) . . ?
N2 C2 C1 115.24(7) . . ?
C4 C2 C1 119.54(7) . . ?
C1 C3 H3A 111.8(9) . . ?
C1 C3 H3B 107.7(10) . . ?
H3A C3 H3B 115.9(13) . . ?
C1 C3 H3C 109.8(9) . . ?
H3A C3 H3C 112.9(12) . . ?
H3B C3 H3C 97.8(12) . . ?
C2 C4 H4A 114.7(9) . . ?
C2 C4 H4B 112.3(9) . . ?
H4A C4 H4B 102.3(13) . . ?
C2 C4 H4C 112.7(9) . . ?
H4A C4 H4C 105.6(13) . . ?
H4B C4 H4C 108.4(14) . . ?
C6 C5 C10 123.58(7) . . ?
C6 C5 N1 118.39(7) . . ?
C10 C5 N1 117.96(7) . . ?
C7 C6 C5 116.72(8) . . ?
C7 C6 C11 120.03(7) . . ?
C5 C6 C11 123.21(7) . . ?
C8 C7 C6 121.03(8) . . ?
C8 C7 H7 120.5(9) . . ?
C6 C7 H7 118.5(9) . . ?
C7 C8 C9 120.69(8) . . ?
C7 C8 H8 124.9(9) . . ?
C9 C8 H8 114.1(9) . . ?
C8 C9 C10 120.81(8) . . ?
C8 C9 H9 119.5(8) . . ?
C10 C9 H9 119.5(8) . . ?
C9 C10 C5 117.15(7) . . ?
C9 C10 C14 121.73(7) . . ?
C5 C10 C14 121.10(7) . . ?
C6 C11 C13 110.31(8) . . ?
C6 C11 C12 112.53(8) . . ?
C13 C11 C12 110.08(9) . . ?
C6 C11 H11 112.3(8) . . ?
C13 C11 H11 105.1(9) . . ?
C12 C11 H11 106.2(8) . . ?
C11 C12 H12A 108.6(10) . . ?
C11 C12 H12B 110.1(10) . . ?
H12A C12 H12B 106.3(13) . . ?
C11 C12 H12C 111.4(9) . . ?
H12A C12 H12C 115.5(15) . . ?
H12B C12 H12C 104.7(13) . . ?
C11 C13 H13A 110.6(13) . . ?
C11 C13 H13B 111.0(10) . . ?
H13A C13 H13B 110.5(18) . . ?
C11 C13 H13C 114.1(11) . . ?
H13A C13 H13C 106.3(17) . . ?
H13B C13 H13C 104.1(14) . . ?
C10 C14 C16 112.28(8) . . ?
C10 C14 C15 111.69(8) . . ?
C16 C14 C15 110.15(8) . . ?
C10 C14 H14 107.3(8) . . ?
C16 C14 H14 108.9(8) . . ?
C15 C14 H14 106.3(8) . . ?
C14 C15 H15A 111.1(8) . . ?
C14 C15 H15B 113.1(11) . . ?
H15A C15 H15B 109.4(13) . . ?
C14 C15 H15C 112.4(9) . . ?
H15A C15 H15C 105.4(12) . . ?
H15B C15 H15C 105.0(14) . . ?
C14 C16 H16A 107.5(9) . . ?
C14 C16 H16B 108.4(9) . . ?
H16A C16 H16B 106.3(13) . . ?
C14 C16 H16C 111.9(9) . . ?
H16A C16 H16C 111.0(14) . . ?
H16B C16 H16C 111.4(13) . . ?
C18 C17 C22 123.52(7) . . ?
C18 C17 N2 118.89(6) . . ?
C22 C17 N2 117.47(7) . . ?
C19 C18 C17 116.87(7) . . ?
C19 C18 C23 121.35(7) . . ?
C17 C18 C23 121.76(7) . . ?
C20 C19 C18 120.99(8) . . ?
C20 C19 H19 118.5(9) . . ?
C18 C19 H19 120.5(9) . . ?
C19 C20 C21 120.62(8) . . ?
C19 C20 H20 117.8(9) . . ?
C21 C20 H20 121.6(9) . . ?
C20 C21 C22 121.03(8) . . ?
C20 C21 H21 120.9(8) . . ?
C22 C21 H21 118.0(8) . . ?
C21 C22 C17 116.94(7) . . ?
C21 C22 C26 122.09(7) . . ?
C17 C22 C26 120.94(7) . . ?
C18 C23 C24 113.03(7) . . ?
C18 C23 C25 110.81(7) . . ?
C24 C23 C25 110.51(8) . . ?
C18 C23 H23 112.3(8) . . ?
C24 C23 H23 103.5(8) . . ?
C25 C23 H23 106.3(8) . . ?
C23 C24 H24A 111.2(10) . . ?
C23 C24 H24B 112.5(8) . . ?
H24A C24 H24B 105.8(12) . . ?
C23 C24 H24C 109.6(9) . . ?
H24A C24 H24C 110.8(13) . . ?
H24B C24 H24C 106.9(12) . . ?
C23 C25 H25A 107.7(8) . . ?
C23 C25 H25B 107.9(10) . . ?
H25A C25 H25B 107.1(13) . . ?
C23 C25 H25C 111.2(9) . . ?
H25A C25 H25C 108.3(13) . . ?
H25B C25 H25C 114.3(13) . . ?
C22 C26 C27 111.02(8) . . ?
C22 C26 C28 113.17(8) . . ?
C27 C26 C28 109.68(8) . . ?
C22 C26 H26 107.5(8) . . ?
C27 C26 H26 108.3(8) . . ?
C28 C26 H26 107.0(8) . . ?
C26 C27 H27A 112.4(11) . . ?
C26 C27 H27B 112.8(10) . . ?
H27A C27 H27B 107.8(14) . . ?
C26 C27 H27C 112.7(11) . . ?
H27A C27 H27C 102.9(15) . . ?
H27B C27 H27C 107.7(16) . . ?
C26 C28 H28A 110.7(8) . . ?
C26 C28 H28B 109.4(10) . . ?
H28A C28 H28B 106.1(12) . . ?
C26 C28 H28C 112.6(8) . . ?
H28A C28 H28C 109.3(12) . . ?
H28B C28 H28C 108.4(12) . . ?
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 N4 2.0107(7) . yes
Pd1 N3 2.0111(8) . yes
Pd1 N1 2.0441(7) . yes
Pd1 N2 2.0502(7) . yes
O1 N3 1.2277(11) . ?
O2 N3 1.2324(11) . ?
O3 N4 1.2332(10) . ?
O4 N4 1.2338(10) . ?
N1 C1 1.2964(10) . ?
N1 C5 1.4437(10) . ?
N2 C2 1.2920(10) . ?
N2 C17 1.4424(10) . ?
C1 C2 1.4925(11) . ?
C1 C3 1.4926(12) . ?
C2 C4 1.4874(12) . ?
C3 H3A 1.030(16) . ?
C3 H3B 0.942(15) . ?
C3 H3C 0.979(13) . ?
C4 H4A 1.018(17) . ?
C4 H4B 0.965(16) . ?
C4 H4C 0.929(15) . ?
C5 C6 1.4022(11) . ?
C5 C10 1.4044(11) . ?
C6 C7 1.4008(12) . ?
C6 C11 1.5182(12) . ?
C7 C8 1.3861(14) . ?
C7 H7 0.966(14) . ?
C8 C9 1.3890(14) . ?
C8 H8 0.953(15) . ?
C9 C10 1.3935(12) . ?
C9 H9 0.980(13) . ?
C10 C14 1.5210(12) . ?
C11 C13 1.5297(16) . ?
C11 C12 1.5323(14) . ?
C11 H11 0.977(14) . ?
C12 H12A 0.999(18) . ?
C12 H12B 0.916(16) . ?
C12 H12C 0.981(16) . ?
C13 H13A 0.87(2) . ?
C13 H13B 0.949(18) . ?
C13 H13C 1.04(2) . ?
C14 C16 1.5321(13) . ?
C14 C15 1.5350(14) . ?
C14 H14 0.974(15) . ?
C15 H15A 0.965(14) . ?
C15 H15B 0.944(17) . ?
C15 H15C 0.909(17) . ?
C16 H16A 0.987(18) . ?
C16 H16B 0.995(16) . ?
C16 H16C 0.961(16) . ?
C17 C18 1.4041(11) . ?
C17 C22 1.4057(10) . ?
C18 C19 1.3988(12) . ?
C18 C23 1.5227(11) . ?
C19 C20 1.3888(13) . ?
C19 H19 0.891(14) . ?
C20 C21 1.3862(13) . ?
C20 H20 0.932(16) . ?
C21 C22 1.3971(12) . ?
C21 H21 1.000(13) . ?
C22 C26 1.5158(12) . ?
C23 C24 1.5298(12) . ?
C23 C25 1.5290(13) . ?
C23 H23 0.995(16) . ?
C24 H24A 0.952(15) . ?
C24 H24B 0.959(13) . ?
C24 H24C 0.942(16) . ?
C25 H25A 0.969(16) . ?
C25 H25B 0.905(16) . ?
C25 H25C 1.002(17) . ?
C26 C27 1.5325(14) . ?
C26 C28 1.5320(12) . ?
C26 H26 0.976(13) . ?
C27 H27A 0.913(17) . ?
C27 H27B 0.898(16) . ?
C27 H27C 0.965(19) . ?
C28 H28A 1.029(14) . ?
C28 H28B 0.937(16) . ?
C28 H28C 0.984(14) . ?
