#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316694.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_4316694
loop_
_publ_author_name
'Octavia A. Blackburn'
'Benjamin J. Coe'
'John Fielden'
'Madeleine Helliwell'
'Joseph J. W. McDouall'
'Michael G. Hutchings'
_publ_section_title
;
 Nickel(II) and Palladium(II) Complexes of Azobenzene-Containing Ligands
 as Dichroic Dyes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9136
_journal_page_last               9150
_journal_paper_doi               10.1021/ic1000842
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C68 H88 N6 O4 Pd'
_chemical_formula_weight         1159.84
_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                93.604(3)
_cell_angle_beta                 106.048(4)
_cell_angle_gamma                108.118(4)
_cell_formula_units_Z            1
_cell_length_a                   10.0155(16)
_cell_length_b                   10.6712(16)
_cell_length_c                   15.734(3)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      2.46
_cell_volume                     1515.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.1605
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7646
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5264
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0236P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                3588
_reflns_number_total             5264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1000842_si_002_6.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316694
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 0.0000 0.5000 1.0000 0.0295(2) Uani 1 2 d S . .
O1 O 0.0733(4) 0.3820(3) 1.0783(2) 0.0360(9) Uani 1 1 d . . .
O2 O 1.3992(4) -0.2080(3) 1.2416(2) 0.0422(9) Uani 1 1 d . . .
N1 N 0.1404(4) 0.5007(4) 0.9287(3) 0.0347(11) Uani 1 1 d . . .
N2 N 0.5255(5) 0.1810(4) 1.0877(3) 0.0366(11) Uani 1 1 d . . .
N3 N 0.5531(5) 0.1152(4) 1.1496(3) 0.0382(11) Uani 1 1 d . . .
C1 C 0.2368(6) 0.4416(5) 0.9481(3) 0.0361(13) Uani 1 1 d . . .
H1 H 0.2958 0.4491 0.9109 0.043 Uiso 1 1 calc R . .
C2 C 0.2662(5) 0.3660(5) 1.0190(3) 0.0322(13) Uani 1 1 d . . .
C3 C 0.1802(5) 0.3362(5) 1.0782(3) 0.0298(12) Uani 1 1 d . . .
C4 C 0.2123(6) 0.2518(5) 1.1394(3) 0.0348(13) Uani 1 1 d . . .
H4 H 0.1564 0.2305 1.1781 0.042 Uiso 1 1 calc R . .
C5 C 0.3213(5) 0.1998(5) 1.1447(3) 0.0338(13) Uani 1 1 d . . .
H5 H 0.3389 0.1444 1.1866 0.041 Uiso 1 1 calc R . .
C6 C 0.4085(5) 0.2297(5) 1.0863(3) 0.0312(12) Uani 1 1 d . . .
C7 C 0.3786(5) 0.3108(5) 1.0249(3) 0.0343(13) Uani 1 1 d . . .
H7 H 0.4344 0.3301 0.9859 0.041 Uiso 1 1 calc R . .
C8 C 0.6720(6) 0.0674(5) 1.1533(3) 0.0329(13) Uani 1 1 d . . .
C9 C 0.7232(6) 0.0199(5) 1.2301(3) 0.0417(15) Uani 1 1 d . . .
H9 H 0.6777 0.0177 1.2743 0.050 Uiso 1 1 calc R . .
C10 C 0.8414(6) -0.0246(5) 1.2426(4) 0.0432(15) Uani 1 1 d . . .
H10 H 0.8751 -0.0552 1.2957 0.052 Uiso 1 1 calc R . .
C11 C 0.9122(6) -0.0250(5) 1.1766(3) 0.0319(13) Uani 1 1 d . . .
C12 C 0.8546(6) 0.0196(5) 1.0982(3) 0.0368(13) Uani 1 1 d . . .
H12 H 0.8966 0.0179 1.0525 0.044 Uiso 1 1 calc R . .
C13 C 0.7375(6) 0.0663(5) 1.0853(3) 0.0389(14) Uani 1 1 d . . .
H13 H 0.7026 0.0965 1.0323 0.047 Uiso 1 1 calc R . .
C14 C 1.0403(6) -0.0708(5) 1.1914(3) 0.0307(13) Uani 1 1 d . . .
C15 C 1.1376(6) -0.0562(5) 1.2772(3) 0.0377(14) Uani 1 1 d . . .
H15 H 1.1214 -0.0162 1.3259 0.045 Uiso 1 1 calc R . .
C16 C 1.2576(6) -0.0994(5) 1.2919(3) 0.0416(14) Uani 1 1 d . . .
H16 H 1.3218 -0.0874 1.3496 0.050 Uiso 1 1 calc R . .
C17 C 1.2817(6) -0.1615(5) 1.2192(3) 0.0339(13) Uani 1 1 d . . .
C18 C 1.1888(6) -0.1750(5) 1.1339(3) 0.0358(13) Uani 1 1 d . . .
H18 H 1.2053 -0.2145 1.0852 0.043 Uiso 1 1 calc R . .
C19 C 1.0708(5) -0.1297(5) 1.1208(3) 0.0313(12) Uani 1 1 d . . .
H19 H 1.0094 -0.1388 1.0627 0.038 Uiso 1 1 calc R . .
C20 C 1.4104(6) -0.2929(5) 1.1717(4) 0.0458(15) Uani 1 1 d . . .
H20A H 1.4418 -0.2412 1.1277 0.055 Uiso 1 1 calc R . .
H20B H 1.3153 -0.3616 1.1417 0.055 Uiso 1 1 calc R . .
C21 C 1.5232(6) -0.3559(6) 1.2147(4) 0.0486(16) Uani 1 1 d . . .
H21A H 1.5365 -0.4103 1.1680 0.058 Uiso 1 1 calc R . .
H21B H 1.6172 -0.2856 1.2442 0.058 Uiso 1 1 calc R . .
C22 C 1.4807(6) -0.4421(5) 1.2824(4) 0.0443(15) Uani 1 1 d . . .
H22A H 1.3790 -0.5015 1.2568 0.053 Uiso 1 1 calc R . .
H22B H 1.4871 -0.3853 1.3350 0.053 Uiso 1 1 calc R . .
C23 C 1.5807(6) -0.5252(5) 1.3104(4) 0.0485(16) Uani 1 1 d . . .
H23A H 1.5753 -0.5803 1.2572 0.058 Uiso 1 1 calc R . .
H23B H 1.6820 -0.4651 1.3361 0.058 Uiso 1 1 calc R . .
C24 C 1.5424(6) -0.6140(5) 1.3768(4) 0.0513(16) Uani 1 1 d . . .
H24A H 1.4401 -0.6723 1.3520 0.062 Uiso 1 1 calc R . .
H24B H 1.5511 -0.5588 1.4308 0.062 Uiso 1 1 calc R . .
C25 C 1.6396(7) -0.6997(6) 1.4018(4) 0.0649(19) Uani 1 1 d . . .
H25A H 1.6289 -0.7563 1.3479 0.078 Uiso 1 1 calc R . .
H25B H 1.7420 -0.6414 1.4251 0.078 Uiso 1 1 calc R . .
C26 C 1.6048(8) -0.7866(6) 1.4699(5) 0.085(2) Uani 1 1 d . . .
H26A H 1.6224 -0.7314 1.5252 0.127 Uiso 1 1 calc R . .
H26B H 1.6669 -0.8405 1.4799 0.127 Uiso 1 1 calc R . .
H26C H 1.5030 -0.8435 1.4481 0.127 Uiso 1 1 calc R . .
C27 C 0.1261(6) 0.5585(5) 0.8445(4) 0.0463(16) Uani 1 1 d . . .
H27A H 0.2197 0.5828 0.8322 0.056 Uiso 1 1 calc R . .
H27B H 0.1020 0.6390 0.8519 0.056 Uiso 1 1 calc R . .
C28 C 0.0060(6) 0.4590(6) 0.7659(4) 0.0552(17) Uani 1 1 d D . .
H28A H 0.0252 0.3753 0.7645 0.066 Uiso 1 1 calc R . .
H28B H -0.0880 0.4421 0.7771 0.066 Uiso 1 1 calc R . .
C29 C -0.0095(8) 0.4997(7) 0.6737(4) 0.079(2) Uani 1 1 d D . .
H29A H 0.0875 0.5296 0.6658 0.095 Uiso 1 1 calc R . .
H29B H -0.0706 0.4214 0.6287 0.095 Uiso 1 1 calc R . .
C30 C -0.0714(8) 0.6012(7) 0.6580(5) 0.095(3) Uani 1 1 d D . .
H30A H -0.0113 0.6778 0.7045 0.114 Uiso 1 1 calc R . .
H30B H -0.1686 0.5698 0.6655 0.114 Uiso 1 1 calc R . .
C31 C -0.0881(7) 0.6497(6) 0.5679(4) 0.0646(19) Uani 1 1 d D . .
H31A H 0.0095 0.6855 0.5613 0.078 Uiso 1 1 calc R . .
H31B H -0.1449 0.5730 0.5210 0.078 Uiso 1 1 calc R . .
C32 C -0.1589(8) 0.7516(7) 0.5529(4) 0.072(2) Uani 1 1 d D . .
H32A H -0.2593 0.7113 0.5541 0.086 Uiso 1 1 calc R . .
H32B H -0.1084 0.8226 0.6042 0.086 Uiso 1 1 calc R . .
C33 C -0.1672(9) 0.8138(7) 0.4742(4) 0.082(2) Uani 1 1 d D . .
H33A H -0.2156 0.7433 0.4225 0.098 Uiso 1 1 calc R . .
H33B H -0.0668 0.8571 0.4736 0.098 Uiso 1 1 calc R . .
C34 C -0.2435(7) 0.9135(6) 0.4610(4) 0.069(2) Uani 1 1 d D . .
H34A H -0.3464 0.8707 0.4540 0.104 Uiso 1 1 calc R . .
H34B H -0.2334 0.9511 0.4082 0.104 Uiso 1 1 calc R . .
H34C H -0.1999 0.9833 0.5121 0.104 Uiso 1 1 calc R . .
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
O1 Pd1 O1 180.00(16) . 2_567 ?
O1 Pd1 N1 87.84(14) . 2_567 ?
O1 Pd1 N1 92.16(14) 2_567 2_567 ?
O1 Pd1 N1 92.16(14) . . ?
O1 Pd1 N1 87.84(14) 2_567 . ?
N1 Pd1 N1 180.00(16) 2_567 . ?
C3 O1 Pd1 128.3(3) . . ?
C17 O2 C20 116.3(4) . . ?
C1 N1 C27 116.1(4) . . ?
C1 N1 Pd1 122.9(3) . . ?
C27 N1 Pd1 120.6(3) . . ?
N3 N2 C6 114.1(4) . . ?
N2 N3 C8 115.0(4) . . ?
N1 C1 C2 129.2(5) . . ?
N1 C1 H1 115.4 . . ?
C2 C1 H1 115.4 . . ?
C7 C2 C3 119.1(4) . . ?
C7 C2 C1 117.6(4) . . ?
C3 C2 C1 123.1(4) . . ?
O1 C3 C4 118.5(4) . . ?
O1 C3 C2 124.1(4) . . ?
C4 C3 C2 117.4(4) . . ?
C5 C4 C3 123.0(5) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 N2 117.7(4) . . ?
C7 C6 C5 118.4(5) . . ?
N2 C6 C5 123.9(4) . . ?
C6 C7 C2 122.1(4) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
C9 C8 C13 119.5(5) . . ?
C9 C8 N3 115.6(4) . . ?
C13 C8 N3 124.9(4) . . ?
C8 C9 C10 120.9(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 116.4(5) . . ?
C12 C11 C14 122.6(4) . . ?
C10 C11 C14 121.0(4) . . ?
C13 C12 C11 122.7(5) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C8 119.1(4) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
C19 C14 C15 116.7(4) . . ?
C19 C14 C11 121.9(5) . . ?
C15 C14 C11 121.4(4) . . ?
C16 C15 C14 121.9(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.5(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 O2 125.3(5) . . ?
C18 C17 C16 119.7(5) . . ?
O2 C17 C16 115.0(5) . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 122.5(5) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
O2 C20 C21 107.4(4) . . ?
O2 C20 H20A 110.2 . . ?
C21 C20 H20A 110.2 . . ?
O2 C20 H20B 110.2 . . ?
C21 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C22 C21 C20 113.8(4) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 112.1(4) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 114.4(4) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 113.8(4) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 114.4(5) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 111.0(4) . . ?
N1 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N1 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 116.5(5) . . ?
C29 C28 H28A 108.2 . . ?
C27 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
C27 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C30 C29 C28 115.1(6) . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 118.4(6) . . ?
C29 C30 H30A 107.7 . . ?
C31 C30 H30A 107.7 . . ?
C29 C30 H30B 107.7 . . ?
C31 C30 H30B 107.7 . . ?
H30A C30 H30B 107.1 . . ?
C32 C31 C30 116.6(5) . . ?
C32 C31 H31A 108.1 . . ?
C30 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
C30 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 121.3(5) . . ?
C33 C32 H32A 107.0 . . ?
C31 C32 H32A 107.0 . . ?
C33 C32 H32B 107.0 . . ?
C31 C32 H32B 107.0 . . ?
H32A C32 H32B 106.8 . . ?
C32 C33 C34 119.2(5) . . ?
C32 C33 H33A 107.5 . . ?
C34 C33 H33A 107.5 . . ?
C32 C33 H33B 107.5 . . ?
C34 C33 H33B 107.5 . . ?
H33A C33 H33B 107.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 O1 1.978(3) . ?
Pd1 O1 1.978(3) 2_567 ?
Pd1 N1 2.025(4) 2_567 ?
Pd1 N1 2.025(4) . ?
O1 C3 1.309(5) . ?
O2 C17 1.382(5) . ?
O2 C20 1.432(6) . ?
N1 C1 1.290(5) . ?
N1 C27 1.486(6) . ?
N2 N3 1.256(5) . ?
N2 C6 1.418(6) . ?
N3 C8 1.423(6) . ?
C1 C2 1.436(6) . ?
C1 H1 0.9300 . ?
C2 C7 1.409(6) . ?
C2 C3 1.421(6) . ?
C3 C4 1.399(6) . ?
C4 C5 1.356(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(6) . ?
C8 C13 1.403(6) . ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.410(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(6) . ?
C11 C14 1.476(6) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.394(6) . ?
C14 C15 1.396(7) . ?
C15 C16 1.384(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(7) . ?
C18 C19 1.380(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.514(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.514(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.530(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.503(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.525(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.503(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.524(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.521(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.408(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.523(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.470(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.435(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.485(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
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
O1 Pd1 O1 C3 118(100) 2_567 . . . ?
N1 Pd1 O1 C3 -176.8(4) 2_567 . . . ?
N1 Pd1 O1 C3 3.2(4) . . . . ?
O1 Pd1 N1 C1 -3.4(4) . . . . ?
O1 Pd1 N1 C1 176.6(4) 2_567 . . . ?
N1 Pd1 N1 C1 153(11) 2_567 . . . ?
O1 Pd1 N1 C27 170.1(4) . . . . ?
O1 Pd1 N1 C27 -9.9(4) 2_567 . . . ?
N1 Pd1 N1 C27 -33(11) 2_567 . . . ?
C6 N2 N3 C8 -178.9(4) . . . . ?
C27 N1 C1 C2 -173.4(5) . . . . ?
Pd1 N1 C1 C2 0.4(8) . . . . ?
N1 C1 C2 C7 179.6(5) . . . . ?
N1 C1 C2 C3 4.7(9) . . . . ?
Pd1 O1 C3 C4 -179.1(3) . . . . ?
Pd1 O1 C3 C2 0.4(7) . . . . ?
C7 C2 C3 O1 -179.9(5) . . . . ?
C1 C2 C3 O1 -5.0(8) . . . . ?
C7 C2 C3 C4 -0.4(7) . . . . ?
C1 C2 C3 C4 174.5(5) . . . . ?
O1 C3 C4 C5 -179.7(5) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
N3 N2 C6 C7 175.3(5) . . . . ?
N3 N2 C6 C5 -4.5(7) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C4 C5 C6 N2 179.3(5) . . . . ?
N2 C6 C7 C2 -179.0(5) . . . . ?
C5 C6 C7 C2 0.8(8) . . . . ?
C3 C2 C7 C6 -0.3(8) . . . . ?
C1 C2 C7 C6 -175.5(5) . . . . ?
N2 N3 C8 C9 167.1(5) . . . . ?
N2 N3 C8 C13 -12.9(8) . . . . ?
C13 C8 C9 C10 2.2(8) . . . . ?
N3 C8 C9 C10 -177.8(5) . . . . ?
C8 C9 C10 C11 -1.0(9) . . . . ?
C9 C10 C11 C12 -1.2(8) . . . . ?
C9 C10 C11 C14 178.9(5) . . . . ?
C10 C11 C12 C13 2.1(8) . . . . ?
C14 C11 C12 C13 -178.0(5) . . . . ?
C11 C12 C13 C8 -0.9(8) . . . . ?
C9 C8 C13 C12 -1.3(8) . . . . ?
N3 C8 C13 C12 178.7(5) . . . . ?
C12 C11 C14 C19 -29.8(8) . . . . ?
C10 C11 C14 C19 150.1(5) . . . . ?
C12 C11 C14 C15 149.8(5) . . . . ?
C10 C11 C14 C15 -30.3(8) . . . . ?
C19 C14 C15 C16 -0.8(8) . . . . ?
C11 C14 C15 C16 179.6(5) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C20 O2 C17 C18 -9.4(7) . . . . ?
C20 O2 C17 C16 168.9(4) . . . . ?
C15 C16 C17 C18 2.0(8) . . . . ?
C15 C16 C17 O2 -176.4(4) . . . . ?
O2 C17 C18 C19 176.9(4) . . . . ?
C16 C17 C18 C19 -1.3(8) . . . . ?
C17 C18 C19 C14 -0.5(8) . . . . ?
C15 C14 C19 C18 1.5(7) . . . . ?
C11 C14 C19 C18 -178.9(4) . . . . ?
C17 O2 C20 C21 -167.7(4) . . . . ?
O2 C20 C21 C22 61.6(6) . . . . ?
C20 C21 C22 C23 168.7(5) . . . . ?
C21 C22 C23 C24 -179.3(5) . . . . ?
C22 C23 C24 C25 178.1(5) . . . . ?
C23 C24 C25 C26 178.6(5) . . . . ?
C1 N1 C27 C28 92.6(5) . . . . ?
Pd1 N1 C27 C28 -81.4(5) . . . . ?
N1 C27 C28 C29 -173.8(4) . . . . ?
C27 C28 C29 C30 -72.3(8) . . . . ?
C28 C29 C30 C31 178.8(6) . . . . ?
C29 C30 C31 C32 177.5(7) . . . . ?
C30 C31 C32 C33 173.8(7) . . . . ?
C31 C32 C33 C34 178.4(7) . . . . ?
