#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:29:49 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/80/7058056.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_7058056
loop_
_publ_author_name
'Saxena, Priya'
'Thomas, Jisha Mary'
'Sivasankar, Chinnappan'
'Thirupathi, Natesan'
_publ_section_title
;
 Syntheses and structural aspects of six-membered palladacyclic complexes
 derived from N,N′,N′′-triarylguanidines with N- or
 S-thiocyanate ligands
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2307
_journal_paper_doi               10.1039/C8NJ04167A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C26 H31 N4 O3 P Pd S, C7 H8'
_chemical_formula_sum            'C33 H39 N4 O3 P Pd S'
_chemical_formula_weight         709.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                72.627(3)
_cell_angle_beta                 76.087(3)
_cell_angle_gamma                85.936(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2297(3)
_cell_length_b                   11.1576(4)
_cell_length_c                   16.1202(5)
_cell_measurement_reflns_used    6282
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.97
_cell_volume                     1537.87(9)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'OLEX 2-2.1'
_computing_publication_material  'WINGX V1.80.01'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.3703
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Sapphire-3 CCD detector'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.970
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.8030
_exptl_absorpt_correction_T_min  0.7650
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0532P)²+1.4373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5930
_reflns_number_total             6282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj04167a2.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058049--7058061.cif.
;
_cod_database_code               7058056
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.803
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pd1 Pd 0.91704(2) 0.78898(2) 0.65032(2) 0.03278(8) Uani 1 1 d . . .
P1 P 0.81896(8) 0.71561(7) 0.55995(5) 0.04067(17) Uani 1 1 d . . .
S1 S 1.31231(12) 0.49203(10) 0.62087(9) 0.0767(3) Uani 1 1 d . . .
N1 N 0.9895(2) 0.8425(2) 0.74710(15) 0.0354(5) Uani 1 1 d . . .
N2 N 0.9207(3) 0.8793(3) 0.88705(16) 0.0473(6) Uani 1 1 d . . .
H2 H 0.976197 0.819803 0.910304 0.057 Uiso 1 1 calc R U .
N3 N 0.7644(2) 0.9375(2) 0.78938(15) 0.0375(5) Uani 1 1 d . . .
H3 H 0.688976 0.932759 0.833593 0.045 Uiso 1 1 calc R U .
N4 N 1.0590(3) 0.6330(3) 0.66137(19) 0.0503(6) Uani 1 1 d . . .
O1 O 1.0766(3) 0.6246(2) 0.85820(18) 0.0622(6) Uani 1 1 d . . .
O2 O 0.9897(5) 1.1217(3) 0.8192(2) 0.0944(10) Uani 1 1 d . . .
O3 O 0.6137(3) 1.1463(2) 0.76707(17) 0.0567(6) Uani 1 1 d . . .
C1 C 0.8964(3) 0.8863(3) 0.80551(17) 0.0350(5) Uani 1 1 d . . .
C2 C 1.1406(3) 0.8186(3) 0.75517(19) 0.0400(6) Uani 1 1 d . . .
C3 C 1.2452(3) 0.9128(3) 0.7028(2) 0.0486(7) Uani 1 1 d . . .
H3A H 1.214599 0.988599 0.668342 0.058 Uiso 1 1 calc R U .
C4 C 1.3955(4) 0.8909(4) 0.7031(3) 0.0634(9) Uani 1 1 d . . .
H4 H 1.466181 0.952408 0.668947 0.076 Uiso 1 1 calc R U .
C5 C 1.4389(4) 0.7788(4) 0.7537(3) 0.0618(9) Uani 1 1 d . . .
H5 H 1.539682 0.765160 0.753077 0.074 Uiso 1 1 calc R U .
C6 C 1.3385(4) 0.6858(4) 0.8053(2) 0.0557(8) Uani 1 1 d . . .
H6 H 1.370837 0.609892 0.838674 0.067 Uiso 1 1 calc R U .
C7 C 1.1864(3) 0.7066(3) 0.8071(2) 0.0452(6) Uani 1 1 d . . .
C8 C 1.1184(7) 0.4990(4) 0.8938(4) 0.0943(15) Uani 1 1 d . . .
H8A H 1.031170 0.450314 0.928684 0.141 Uiso 1 1 calc R U .
H8B H 1.166203 0.465016 0.845960 0.141 Uiso 1 1 calc R U .
H8C H 1.186292 0.496307 0.931098 0.141 Uiso 1 1 calc R U .
C9 C 0.8586(3) 0.9658(3) 0.93552(19) 0.0451(7) Uani 1 1 d . . .
C10 C 0.7637(5) 0.9248(5) 1.0179(3) 0.0727(11) Uani 1 1 d . . .
H10 H 0.737450 0.840322 1.041454 0.087 Uiso 1 1 calc R U .
C11 C 0.7064(6) 1.0084(6) 1.0666(3) 0.0976(17) Uani 1 1 d . . .
H11 H 0.641872 0.980236 1.122480 0.117 Uiso 1 1 calc R U .
C12 C 0.7447(6) 1.1292(6) 1.0323(4) 0.0894(16) Uani 1 1 d . . .
H12 H 0.707525 1.184716 1.065393 0.107 Uiso 1 1 calc R U .
C13 C 0.8362(6) 1.1726(4) 0.9509(4) 0.0845(14) Uani 1 1 d . . .
H13 H 0.859675 1.257604 0.928002 0.101 Uiso 1 1 calc R U .
C14 C 0.8958(5) 1.0908(4) 0.9007(2) 0.0605(9) Uani 1 1 d . . .
C15 C 1.0739(11) 1.2357(9) 0.7781(6) 0.090(2) Uiso 0.6 1 d . . P
C15' C 0.9917(18) 1.2682(14) 0.7834(10) 0.097(4) Uiso 0.4 1 d . . P
C16 C 0.7479(3) 0.9986(2) 0.70145(17) 0.0337(5) Uani 1 1 d . . .
C17 C 0.8047(3) 0.9502(2) 0.63053(17) 0.0331(5) Uani 1 1 d . . .
C18 C 0.7913(3) 1.0261(3) 0.54539(19) 0.0417(6) Uani 1 1 d . . .
H18 H 0.834197 0.999200 0.495624 0.050 Uiso 1 1 calc R U .
C19 C 0.7166(3) 1.1391(3) 0.5339(2) 0.0502(7) Uani 1 1 d . . .
H19 H 0.708881 1.186267 0.476869 0.060 Uiso 1 1 calc R U .
C20 C 0.6528(3) 1.1832(3) 0.6060(2) 0.0482(7) Uani 1 1 d . . .
H20 H 0.599947 1.258305 0.598429 0.058 Uiso 1 1 calc R U .
C21 C 0.6697(3) 1.1128(3) 0.6898(2) 0.0409(6) Uani 1 1 d . . .
C22 C 0.5302(6) 1.2578(4) 0.7619(4) 0.0958(17) Uani 1 1 d . . .
H22A H 0.498512 1.269271 0.820232 0.144 Uiso 1 1 calc R U .
H22B H 0.590951 1.327785 0.722420 0.144 Uiso 1 1 calc R U .
H22C H 0.444338 1.252515 0.739343 0.144 Uiso 1 1 calc R U .
C23 C 0.6511(4) 0.7784(4) 0.5235(3) 0.0664(10) Uani 1 1 d . . .
H23A H 0.573119 0.781505 0.574463 0.100 Uiso 1 1 calc R U .
H23B H 0.670396 0.861610 0.483357 0.100 Uiso 1 1 calc R U .
H23C H 0.620588 0.725533 0.493516 0.100 Uiso 1 1 calc R U .
C24 C 0.9506(4) 0.7166(5) 0.4579(3) 0.0821(14) Uani 1 1 d . . .
H24A H 0.983275 0.801131 0.425855 0.123 Uiso 1 1 calc R U .
H24B H 1.034856 0.665434 0.471201 0.123 Uiso 1 1 calc R U .
H24C H 0.904042 0.683843 0.421985 0.123 Uiso 1 1 calc R U .
C25 C 0.7655(6) 0.5532(4) 0.6142(3) 0.0828(13) Uani 1 1 d . . .
H25A H 0.694526 0.546607 0.669764 0.124 Uiso 1 1 calc R U .
H25B H 0.721415 0.522508 0.576279 0.124 Uiso 1 1 calc R U .
H25C H 0.852230 0.504099 0.625495 0.124 Uiso 1 1 calc R U .
C26 C 1.1641(4) 0.5738(3) 0.6450(2) 0.0439(6) Uani 1 1 d . . .
C27 C 0.5072(7) 1.4056(5) 0.9751(4) 0.0923(14) Uiso 1 1 d . . .
C29 C 0.6941(10) 0.5740(9) 0.8897(6) 0.145(3) Uiso 1 1 d . . .
C31 C 1.5720(14) 0.5280(13) 0.9611(9) 0.198(5) Uiso 1 1 d . . .
C28 C 0.6162(14) 0.6430(12) 0.9555(9) 0.195(4) Uiso 1 1 d . . .
C30 C 0.6275(18) 1.4551(15) 0.9005(11) 0.249(6) 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C17 Pd1 N1 86.34(10) . .
C17 Pd1 N4 172.76(11) . .
N1 Pd1 N4 92.24(9) . .
C17 Pd1 P1 95.08(8) . .
N1 Pd1 P1 172.96(7) . .
N4 Pd1 P1 87.19(8) . .
C24 P1 C25 105.6(3) . .
C24 P1 C23 103.5(2) . .
C25 P1 C23 100.6(2) . .
C24 P1 Pd1 112.55(13) . .
C25 P1 Pd1 109.50(15) . .
C23 P1 Pd1 123.33(13) . .
C1 N1 C2 119.2(2) . .
C1 N1 Pd1 121.02(17) . .
C2 N1 Pd1 119.44(17) . .
C1 N2 C9 123.2(2) . .
C1 N2 H2 118.4 . .
C9 N2 H2 118.4 . .
C1 N3 C16 121.6(2) . .
C1 N3 H3 119.2 . .
C16 N3 H3 119.2 . .
C26 N4 Pd1 158.6(3) . .
C7 O1 C8 117.3(3) . .
C14 O2 C15 125.7(5) . .
C14 O2 C15' 106.8(7) . .
C15 O2 C15' 31.1(6) . .
C21 O3 C22 118.5(3) . .
N1 C1 N3 120.8(2) . .
N1 C1 N2 123.1(2) . .
N3 C1 N2 116.0(2) . .
C7 C2 C3 120.3(3) . .
C7 C2 N1 123.0(3) . .
C3 C2 N1 116.6(3) . .
C4 C3 C2 119.0(3) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C5 C4 C3 119.8(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 122.0(3) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 C7 119.1(3) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
O1 C7 C2 115.7(3) . .
O1 C7 C6 124.6(3) . .
C2 C7 C6 119.7(3) . .
O1 C8 H8A 109.5 . .
O1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C14 119.5(3) . .
C10 C9 N2 120.3(3) . .
C14 C9 N2 120.2(3) . .
C9 C10 C11 120.5(5) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 119.4(5) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 121.4(4) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C12 C13 C14 120.4(5) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
O2 C14 C9 114.8(3) . .
O2 C14 C13 126.4(4) . .
C9 C14 C13 118.8(4) . .
C15' C15 O2 83.3(14) . .
C15 C15' O2 65.6(13) . .
C17 C16 C21 121.2(2) . .
C17 C16 N3 122.8(2) . .
C21 C16 N3 115.9(2) . .
C16 C17 C18 116.7(3) . .
C16 C17 Pd1 119.61(19) . .
C18 C17 Pd1 123.4(2) . .
C19 C18 C17 121.8(3) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C20 120.9(3) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C21 C20 C19 118.3(3) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
O3 C21 C20 124.4(3) . .
O3 C21 C16 114.8(3) . .
C20 C21 C16 120.8(3) . .
O3 C22 H22A 109.5 . .
O3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
P1 C23 H23A 109.5 . .
P1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
P1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
P1 C24 H24A 109.5 . .
P1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
P1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
P1 C25 H25A 109.5 . .
P1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
P1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4 C26 S1 179.3(3) . .
C28 C27 C30 176.4(10) 2_677 .
C28 C27 C31 122.3(9) 2_677 1_465
C30 C27 C31 59.4(7) . 1_465
C28 C27 C31 55.9(6) 2_677 2_777
C30 C27 C31 125.6(10) . 2_777
C31 C27 C31 66.4(9) 1_465 2_777
C31 C29 C30 60.3(9) 1_455 1_545
C31 C29 C28 54.9(7) 1_455 .
C30 C29 C28 115.2(10) 1_545 .
C28 C31 C29 66.6(9) 1_655 1_655
C28 C31 C30 127.9(13) 1_655 1_645
C29 C31 C30 61.4(9) 1_655 1_645
C28 C31 C27 172.9(13) 1_655 1_645
C29 C31 C27 120.4(12) 1_655 1_645
C30 C31 C27 59.0(9) 1_645 1_645
C28 C31 C27 59.4(9) 1_655 2_777
C29 C31 C27 126.0(12) 1_655 2_777
C30 C31 C27 171.3(13) 1_645 2_777
C27 C31 C27 113.6(9) 1_645 2_777
C28 C31 C31 116.0(16) 1_655 2_867
C29 C31 C31 176.6(17) 1_655 2_867
C30 C31 C31 115.8(16) 1_645 2_867
C27 C31 C31 57.0(9) 1_645 2_867
C27 C31 C31 56.6(9) 2_777 2_867
C31 C28 C27 64.7(9) 1_455 2_677
C31 C28 C29 58.5(8) 1_455 .
C27 C28 C29 123.2(10) 2_677 .
C31 C30 C27 61.6(9) 1_465 .
C31 C30 C29 58.2(8) 1_465 1_565
C27 C30 C29 119.7(13) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C17 1.991(3) .
Pd1 N1 2.086(2) .
Pd1 N4 2.093(3) .
Pd1 P1 2.2501(7) .
P1 C24 1.792(4) .
P1 C25 1.807(4) .
P1 C23 1.810(4) .
S1 C26 1.623(3) .
N1 C1 1.300(3) .
N1 C2 1.430(3) .
N2 C1 1.365(3) .
N2 C9 1.424(4) .
N2 H2 0.8600 .
N3 C1 1.358(3) .
N3 C16 1.417(3) .
N3 H3 0.8600 .
N4 C26 1.156(4) .
O1 C7 1.350(4) .
O1 C8 1.411(5) .
O2 C14 1.350(5) .
O2 C15 1.432(10) .
O2 C15' 1.563(15) .
O3 C21 1.378(4) .
O3 C22 1.408(5) .
C2 C7 1.383(4) .
C2 C3 1.404(4) .
C3 C4 1.392(5) .
C3 H3A 0.9300 .
C4 C5 1.366(6) .
C4 H4 0.9300 .
C5 C6 1.370(5) .
C5 H5 0.9300 .
C6 C7 1.401(4) .
C6 H6 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.369(5) .
C9 C14 1.374(5) .
C10 C11 1.391(6) .
C10 H10 0.9300 .
C11 C12 1.333(8) .
C11 H11 0.9300 .
C12 C13 1.348(8) .
C12 H12 0.9300 .
C13 C14 1.394(6) .
C13 H13 0.9300 .
C15 C15' 0.814(15) .
C16 C17 1.383(4) .
C16 C21 1.404(4) .
C17 C18 1.410(4) .
C18 C19 1.377(4) .
C18 H18 0.9300 .
C19 C20 1.383(5) .
C19 H19 0.9300 .
C20 C21 1.384(4) .
C20 H20 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C27 C28 1.399(13) 2_677
C27 C30 1.426(17) .
C27 C31 1.462(14) 1_465
C27 C31 1.469(14) 2_777
C29 C31 1.401(13) 1_455
C29 C30 1.447(16) 1_545
C29 C28 1.509(14) .
C31 C28 1.346(15) 1_655
C31 C30 1.432(18) 1_645
C31 C31 1.61(2) 2_867
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_4
C2 N1 C1 N3 164.4(3) . .
Pd1 N1 C1 N3 -22.1(4) . .
C2 N1 C1 N2 -18.5(4) . .
Pd1 N1 C1 N2 155.0(2) . .
C16 N3 C1 N1 -29.8(4) . .
C16 N3 C1 N2 152.9(3) . .
C9 N2 C1 N1 153.6(3) . .
C9 N2 C1 N3 -29.2(4) . .
C1 N1 C2 C7 86.7(4) . .
Pd1 N1 C2 C7 -87.0(3) . .
C1 N1 C2 C3 -97.2(3) . .
Pd1 N1 C2 C3 89.2(3) . .
C7 C2 C3 C4 0.8(5) . .
N1 C2 C3 C4 -175.5(3) . .
C2 C3 C4 C5 0.3(5) . .
C3 C4 C5 C6 -0.3(6) . .
C4 C5 C6 C7 -0.7(5) . .
C8 O1 C7 C2 164.1(3) . .
C8 O1 C7 C6 -17.2(5) . .
C3 C2 C7 O1 177.0(3) . .
N1 C2 C7 O1 -7.0(4) . .
C3 C2 C7 C6 -1.8(4) . .
N1 C2 C7 C6 174.2(3) . .
C5 C6 C7 O1 -176.9(3) . .
C5 C6 C7 C2 1.8(5) . .
C1 N2 C9 C10 118.8(4) . .
C1 N2 C9 C14 -62.5(4) . .
C14 C9 C10 C11 -0.6(6) . .
N2 C9 C10 C11 178.1(4) . .
C9 C10 C11 C12 -0.1(8) . .
C10 C11 C12 C13 1.0(9) . .
C11 C12 C13 C14 -1.3(8) . .
C15 O2 C14 C9 -163.6(6) . .
C15' O2 C14 C9 168.5(7) . .
C15 O2 C14 C13 16.1(8) . .
C15' O2 C14 C13 -11.8(8) . .
C10 C9 C14 O2 -179.9(4) . .
N2 C9 C14 O2 1.5(5) . .
C10 C9 C14 C13 0.4(5) . .
N2 C9 C14 C13 -178.3(3) . .
C12 C13 C14 O2 -179.2(4) . .
C12 C13 C14 C9 0.6(6) . .
C14 O2 C15 C15' -60.1(16) . .
C14 O2 C15' C15 132.7(13) . .
C1 N3 C16 C17 44.0(4) . .
C1 N3 C16 C21 -135.9(3) . .
C21 C16 C17 C18 5.2(4) . .
N3 C16 C17 C18 -174.6(2) . .
C21 C16 C17 Pd1 179.17(19) . .
N3 C16 C17 Pd1 -0.7(3) . .
C16 C17 C18 C19 -4.3(4) . .
Pd1 C17 C18 C19 -178.0(2) . .
C17 C18 C19 C20 0.8(5) . .
C18 C19 C20 C21 1.9(5) . .
C22 O3 C21 C20 1.6(5) . .
C22 O3 C21 C16 -178.3(3) . .
C19 C20 C21 O3 179.2(3) . .
C19 C20 C21 C16 -0.9(4) . .
C17 C16 C21 O3 177.1(2) . .
N3 C16 C21 O3 -3.0(3) . .
C17 C16 C21 C20 -2.8(4) . .
N3 C16 C21 C20 177.1(2) . .
C30 C29 C28 C31 4.1(13) 1_545 1_455
C31 C29 C28 C27 -1.2(10) 1_455 2_677
C30 C29 C28 C27 2.9(17) 1_545 2_677
C31 C27 C30 C31 5.8(17) 2_777 1_465
C31 C27 C30 C29 2.5(10) 1_465 1_565
C31 C27 C30 C29 8(2) 2_777 1_565
