#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:29:49 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/80/7058053.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_7058053
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         'C29 H40 N7 O3 P Pd S, 2(C7 H8)'
_chemical_formula_sum            'C43 H56 N7 O3 P Pd S'
_chemical_formula_weight         888.37
_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                112.290(4)
_cell_angle_beta                 97.668(4)
_cell_angle_gamma                108.324(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9588(5)
_cell_length_b                   13.9322(8)
_cell_length_c                   15.0765(6)
_cell_measurement_reflns_used    7924
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.84
_cell_volume                     1936.4(2)
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24363
_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         26.371
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_correction_T_min  0.8591
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlisPro 1.171.34.40 (2006)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.096
_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     419
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0741P)²+0.1411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6661
_reflns_number_total             7924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj04167a2.cif
_cod_data_source_block           15
_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_original_cell_volume        1936.41(18)
_cod_database_code               7058053
_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   0.859
_shelx_estimated_absorpt_t_max   0.874
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
Pd1 Pd 0.18101(2) 0.45902(2) 0.74193(2) 0.03665(11) Uani 1 1 d . .
P1 P -0.02735(8) 0.32101(7) 0.68385(6) 0.0373(2) Uani 1 1 d . .
S1 S 0.37678(14) 0.18094(12) 0.68939(12) 0.0855(4) Uani 1 1 d . .
O1 O 0.5438(3) 0.4960(3) 0.6991(2) 0.0683(8) Uani 1 1 d . .
O2 O 0.6411(3) 0.6622(3) 0.5905(2) 0.0770(9) Uani 1 1 d . .
O3 O 0.2052(3) 0.8288(2) 0.7162(2) 0.0646(8) Uani 1 1 d . .
N1 N 0.3746(2) 0.5862(2) 0.78443(18) 0.0375(6) Uani 1 1 d . .
N2 N 0.5178(3) 0.7001(3) 0.7298(2) 0.0509(8) Uani 1 1 d . .
H2 H 0.580048 0.680770 0.748535 0.061 Uiso 1 1 calc R U
N3 N 0.2919(3) 0.6722(2) 0.70195(18) 0.0426(7) Uani 1 1 d . .
H3 H 0.296012 0.689067 0.652860 0.051 Uiso 1 1 calc R U
N4 N -0.1268(3) 0.3197(3) 0.5899(2) 0.0489(7) Uani 1 1 d . .
N5 N -0.0987(3) 0.3276(2) 0.7755(2) 0.0493(8) Uani 1 1 d . .
N6 N -0.0415(3) 0.1862(2) 0.6331(2) 0.0497(7) Uani 1 1 d . .
N7 N 0.2654(3) 0.3412(3) 0.7245(2) 0.0503(7) Uani 1 1 d . .
C1 C 0.3951(3) 0.6520(3) 0.7409(2) 0.0409(8) Uani 1 1 d . .
C2 C 0.4840(3) 0.5802(3) 0.8418(2) 0.0482(9) Uani 1 1 d . .
C3 C 0.5033(4) 0.6222(4) 0.9439(3) 0.0716(13) Uani 1 1 d . .
H3A H 0.448299 0.655314 0.973269 0.086 Uiso 1 1 calc R U
C4 C 0.6053(6) 0.6145(5) 1.0020(4) 0.103(2) Uani 1 1 d . .
H4 H 0.620436 0.643802 1.070941 0.123 Uiso 1 1 calc R U
C5 C 0.6834(5) 0.5637(6) 0.9577(6) 0.117(3) Uani 1 1 d . .
H5 H 0.751041 0.558053 0.997191 0.140 Uiso 1 1 calc R U
C6 C 0.6653(4) 0.5213(5) 0.8576(5) 0.0891(16) Uani 1 1 d . .
H6 H 0.719462 0.486421 0.828947 0.107 Uiso 1 1 calc R U
C7 C 0.5667(3) 0.5302(4) 0.7987(3) 0.0589(10) Uani 1 1 d . .
C8 C 0.6159(5) 0.4335(5) 0.6488(5) 0.0980(19) Uani 1 1 d . .
H8A H 0.710595 0.478569 0.677243 0.147 Uiso 1 1 calc R U
H8B H 0.590765 0.414683 0.578962 0.147 Uiso 1 1 calc R U
H8C H 0.594863 0.365322 0.656520 0.147 Uiso 1 1 calc R U
C9 C 0.5515(3) 0.7786(3) 0.6904(3) 0.0523(10) Uani 1 1 d . .
C10 C 0.5272(4) 0.8752(4) 0.7237(3) 0.0653(12) Uani 1 1 d . .
H10 H 0.488353 0.892280 0.775749 0.078 Uiso 1 1 calc R U
C11 C 0.5605(5) 0.9476(4) 0.6797(4) 0.0797(14) Uani 1 1 d . .
H11 H 0.542593 1.012382 0.701161 0.096 Uiso 1 1 calc R U
C12 C 0.6192(5) 0.9229(5) 0.6054(4) 0.0878(16) Uani 1 1 d . .
H12 H 0.637989 0.970124 0.574474 0.105 Uiso 1 1 calc R U
C13 C 0.6515(5) 0.8317(5) 0.5744(3) 0.0776(15) Uani 1 1 d . .
H13 H 0.696205 0.819218 0.525606 0.093 Uiso 1 1 calc R U
C14 C 0.6178(4) 0.7576(4) 0.6156(3) 0.0608(11) Uani 1 1 d . .
C15 C 0.7237(5) 0.6387(5) 0.5244(4) 0.103(2) Uani 1 1 d . .
H15A H 0.684677 0.634928 0.461680 0.155 Uiso 1 1 calc R U
H15B H 0.728898 0.567680 0.513340 0.155 Uiso 1 1 calc R U
H15C H 0.812199 0.697742 0.554512 0.155 Uiso 1 1 calc R U
C16 C 0.1778(3) 0.6667(3) 0.7380(2) 0.0399(8) Uani 1 1 d . .
C17 C 0.1125(3) 0.5815(3) 0.7630(2) 0.0420(8) Uani 1 1 d . .
C18 C 0.0040(4) 0.5908(3) 0.8005(3) 0.0575(11) Uani 1 1 d . .
H18 H -0.042111 0.536370 0.818957 0.069 Uiso 1 1 calc R U
C19 C -0.0367(4) 0.6771(4) 0.8109(4) 0.0733(14) Uani 1 1 d . .
H19 H -0.107550 0.681004 0.837795 0.088 Uiso 1 1 calc R U
C20 C 0.0254(4) 0.7574(3) 0.7823(3) 0.0668(12) Uani 1 1 d . .
H20 H -0.004571 0.814272 0.787450 0.080 Uiso 1 1 calc R U
C21 C 0.1335(4) 0.7526(3) 0.7457(3) 0.0529(9) Uani 1 1 d . .
C22 C 0.1719(5) 0.9228(4) 0.7308(4) 0.0841(15) Uani 1 1 d . .
H22A H 0.085789 0.897905 0.685366 0.126 Uiso 1 1 calc R U
H22B H 0.238536 0.976313 0.718600 0.126 Uiso 1 1 calc R U
H22C H 0.168655 0.957860 0.798421 0.126 Uiso 1 1 calc R U
C23 C -0.0823(5) 0.3962(4) 0.5466(3) 0.0682(12) Uani 1 1 d . .
H23A H -0.086807 0.353957 0.478186 0.102 Uiso 1 1 calc R U
H23B H 0.008607 0.448684 0.583564 0.102 Uiso 1 1 calc R U
H23C H -0.139044 0.436975 0.549450 0.102 Uiso 1 1 calc R U
C24 C -0.2555(4) 0.2235(4) 0.5272(3) 0.0648(12) Uani 1 1 d . .
H24A H -0.280188 0.175555 0.559400 0.097 Uiso 1 1 calc R U
H24B H -0.323799 0.251169 0.518206 0.097 Uiso 1 1 calc R U
H24C H -0.246355 0.181040 0.463178 0.097 Uiso 1 1 calc R U
C25 C -0.0191(4) 0.3856(4) 0.8788(3) 0.0777(15) Uani 1 1 d . .
H25A H -0.065201 0.423776 0.919626 0.116 Uiso 1 1 calc R U
H25B H 0.066042 0.439825 0.885847 0.116 Uiso 1 1 calc R U
H25C H -0.005088 0.331799 0.899587 0.116 Uiso 1 1 calc R U
C26 C -0.2334(4) 0.2500(4) 0.7598(3) 0.0769(15) Uani 1 1 d . .
H26A H -0.228560 0.189317 0.773737 0.115 Uiso 1 1 calc R U
H26B H -0.284885 0.219796 0.691522 0.115 Uiso 1 1 calc R U
H26C H -0.275608 0.289581 0.803625 0.115 Uiso 1 1 calc R U
C27 C -0.0134(4) 0.1341(4) 0.6955(4) 0.0692(12) Uani 1 1 d . .
H27A H -0.059684 0.053410 0.658598 0.104 Uiso 1 1 calc R U
H27B H -0.043196 0.160566 0.753814 0.104 Uiso 1 1 calc R U
H27C H 0.081474 0.153592 0.715666 0.104 Uiso 1 1 calc R U
C28 C -0.0114(4) 0.1411(3) 0.5371(3) 0.0670(12) Uani 1 1 d . .
H28A H 0.072799 0.133682 0.548361 0.101 Uiso 1 1 calc R U
H28B H -0.005996 0.191865 0.507567 0.101 Uiso 1 1 calc R U
H28C H -0.081223 0.068372 0.492777 0.101 Uiso 1 1 calc R U
C29 C 0.3119(3) 0.2756(3) 0.7102(3) 0.0491(9) Uani 1 1 d . .
C30 C 0.4110(8) 0.9130(7) 1.0057(5) 0.117(2) Uiso 1 1 d . .
C31 C 0.3692(7) 0.9784(7) 0.9766(5) 0.119(2) Uiso 1 1 d . .
C32 C 0.5507(9) 0.9366(7) 1.0313(6) 0.139(3) Uiso 1 1 d . .
C33 C 0.3288(13) 0.8392(12) 1.0206(9) 0.242(6) Uiso 1 1 d . .
C34 C 0.0581(13) 1.1081(10) 0.9490(9) 0.195(4) Uiso 1 1 d . .
C35 C -0.1228(12) 0.8966(11) 0.9762(9) 0.185(4) Uiso 1 1 d . .
C36 C -0.0866(10) 0.9609(10) 0.9463(8) 0.163(3) Uiso 1 1 d . .
C37 C -0.0864(13) 1.0085(11) 0.8875(10) 0.213(5) 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'
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'
P P 0.1023 0.0942 '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 N7 175.97(11) . .
C17 Pd1 N1 86.46(12) . .
N7 Pd1 N1 89.55(11) . .
C17 Pd1 P1 93.37(9) . .
N7 Pd1 P1 90.66(8) . .
N1 Pd1 P1 175.44(7) . .
N4 P1 N5 110.55(16) . .
N4 P1 N6 100.57(16) . .
N5 P1 N6 102.49(16) . .
N4 P1 Pd1 113.51(11) . .
N5 P1 Pd1 111.21(10) . .
N6 P1 Pd1 117.57(11) . .
C7 O1 C8 117.9(4) . .
C14 O2 C15 120.0(4) . .
C21 O3 C22 117.4(3) . .
C1 N1 C2 121.1(3) . .
C1 N1 Pd1 119.0(2) . .
C2 N1 Pd1 118.3(2) . .
C1 N2 C9 125.8(3) . .
C1 N2 H2 117.1 . .
C9 N2 H2 117.1 . .
C1 N3 C16 123.5(3) . .
C1 N3 H3 118.2 . .
C16 N3 H3 118.2 . .
C23 N4 C24 113.0(3) . .
C23 N4 P1 123.0(3) . .
C24 N4 P1 122.2(3) . .
C25 N5 C26 112.9(3) . .
C25 N5 P1 121.2(2) . .
C26 N5 P1 123.3(2) . .
C27 N6 C28 112.8(3) . .
C27 N6 P1 121.0(3) . .
C28 N6 P1 118.7(3) . .
C29 N7 Pd1 176.6(3) . .
N1 C1 N3 120.1(3) . .
N1 C1 N2 122.0(3) . .
N3 C1 N2 117.8(3) . .
C3 C2 C7 119.7(4) . .
C3 C2 N1 117.4(4) . .
C7 C2 N1 122.8(3) . .
C2 C3 C4 119.4(5) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C5 C4 C3 119.7(5) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C6 C5 C4 121.8(6) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 119.6(5) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
O1 C7 C6 124.8(4) . .
O1 C7 C2 115.4(4) . .
C6 C7 C2 119.8(4) . .
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 N2 123.3(3) . .
C10 C9 C14 119.2(4) . .
N2 C9 C14 117.5(4) . .
C9 C10 C11 120.1(4) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 119.4(5) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 122.2(5) . .
C11 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C12 C13 C14 119.7(4) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
O2 C14 C13 126.0(4) . .
O2 C14 C9 114.6(4) . .
C13 C14 C9 119.4(5) . .
O2 C15 H15A 109.5 . .
O2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 121.7(3) . .
C17 C16 N3 122.9(3) . .
C21 C16 N3 115.4(3) . .
C16 C17 C18 115.6(3) . .
C16 C17 Pd1 117.7(2) . .
C18 C17 Pd1 126.7(3) . .
C19 C18 C17 122.5(4) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C20 C19 C18 121.0(4) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C21 118.7(4) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
O3 C21 C20 124.4(4) . .
O3 C21 C16 115.3(3) . .
C20 C21 C16 120.4(4) . .
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 . .
N4 C23 H23A 109.5 . .
N4 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N4 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N4 C24 H24A 109.5 . .
N4 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N4 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N5 C25 H25A 109.5 . .
N5 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N5 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N5 C26 H26A 109.5 . .
N5 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N5 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N6 C27 H27A 109.5 . .
N6 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N6 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N6 C28 H28A 109.5 . .
N6 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N6 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N7 C29 S1 179.5(4) . .
C33 C30 C31 118.9(11) . .
C33 C30 C32 121.0(12) . .
C31 C30 C32 119.5(8) . .
C32 C31 C30 123.1(8) 2_677 .
C31 C32 C30 117.4(9) 2_677 .
C35 C34 C37 116.2(13) 2_577 .
C36 C35 C34 127.4(16) . 2_577
C35 C36 C37 159.0(15) . .
C35 C36 C36 89.8(13) . 2_577
C37 C36 C36 111.0(12) . 2_577
C36 C37 C34 95.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C17 2.009(4) .
Pd1 N7 2.076(4) .
Pd1 N1 2.113(2) .
Pd1 P1 2.2597(8) .
P1 N4 1.658(3) .
P1 N5 1.663(3) .
P1 N6 1.683(3) .
S1 C29 1.636(4) .
O1 C7 1.351(5) .
O1 C8 1.432(5) .
O2 C14 1.353(6) .
O2 C15 1.448(4) .
O3 C21 1.368(5) .
O3 C22 1.413(5) .
N1 C1 1.299(4) .
N1 C2 1.426(5) .
N2 C1 1.365(4) .
N2 C9 1.407(5) .
N2 H2 0.8600 .
N3 C1 1.360(5) .
N3 C16 1.421(4) .
N3 H3 0.8600 .
N4 C23 1.445(5) .
N4 C24 1.474(4) .
N5 C25 1.441(5) .
N5 C26 1.453(4) .
N6 C27 1.446(6) .
N6 C28 1.472(5) .
N7 C29 1.146(5) .
C2 C3 1.381(5) .
C2 C7 1.393(5) .
C3 C4 1.383(8) .
C3 H3A 0.9300 .
C4 C5 1.361(9) .
C4 H4 0.9300 .
C5 C6 1.355(8) .
C5 H5 0.9300 .
C6 C7 1.372(6) .
C6 H6 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.373(6) .
C9 C14 1.410(5) .
C10 C11 1.389(6) .
C10 H10 0.9300 .
C11 C12 1.351(7) .
C11 H11 0.9300 .
C12 C13 1.355(8) .
C12 H12 0.9300 .
C13 C14 1.377(6) .
C13 H13 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.393(5) .
C16 C21 1.399(5) .
C17 C18 1.404(4) .
C18 C19 1.371(6) .
C18 H18 0.9300 .
C19 C20 1.365(6) .
C19 H19 0.9300 .
C20 C21 1.381(5) .
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 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C30 C33 1.252(15) .
C30 C31 1.321(11) .
C30 C32 1.425(9) .
C31 C32 1.292(10) 2_677
C34 C35 1.286(15) 2_577
C34 C37 1.595(14) .
C35 C36 1.137(16) .
C36 C37 1.293(15) .
C36 C36 1.99(2) 2_577
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
N5 P1 N4 C23 128.4(3) . .
N6 P1 N4 C23 -123.8(3) . .
Pd1 P1 N4 C23 2.6(3) . .
N5 P1 N4 C24 -67.6(3) . .
N6 P1 N4 C24 40.1(3) . .
Pd1 P1 N4 C24 166.6(2) . .
N4 P1 N5 C25 -147.7(3) . .
N6 P1 N5 C25 105.9(4) . .
Pd1 P1 N5 C25 -20.6(4) . .
N4 P1 N5 C26 52.3(4) . .
N6 P1 N5 C26 -54.2(4) . .
Pd1 P1 N5 C26 179.3(3) . .
N4 P1 N6 C27 -157.4(3) . .
N5 P1 N6 C27 -43.3(3) . .
Pd1 P1 N6 C27 78.9(3) . .
N4 P1 N6 C28 55.0(3) . .
N5 P1 N6 C28 169.0(3) . .
Pd1 P1 N6 C28 -68.8(3) . .
C2 N1 C1 N3 -168.3(3) . .
Pd1 N1 C1 N3 26.5(4) . .
C2 N1 C1 N2 13.8(5) . .
Pd1 N1 C1 N2 -151.4(2) . .
C16 N3 C1 N1 27.0(5) . .
C16 N3 C1 N2 -155.0(3) . .
C9 N2 C1 N1 -175.1(3) . .
C9 N2 C1 N3 6.9(5) . .
C1 N1 C2 C3 112.3(4) . .
Pd1 N1 C2 C3 -82.4(4) . .
C1 N1 C2 C7 -70.3(5) . .
Pd1 N1 C2 C7 95.0(3) . .
C7 C2 C3 C4 0.4(6) . .
N1 C2 C3 C4 177.8(4) . .
C2 C3 C4 C5 -1.3(8) . .
C3 C4 C5 C6 0.8(10) . .
C4 C5 C6 C7 0.6(9) . .
C8 O1 C7 C6 8.1(6) . .
C8 O1 C7 C2 -173.6(4) . .
C5 C6 C7 O1 176.7(5) . .
C5 C6 C7 C2 -1.5(7) . .
C3 C2 C7 O1 -177.3(3) . .
N1 C2 C7 O1 5.4(5) . .
C3 C2 C7 C6 1.0(6) . .
N1 C2 C7 C6 -176.2(4) . .
C1 N2 C9 C10 51.4(5) . .
C1 N2 C9 C14 -130.9(4) . .
N2 C9 C10 C11 -178.6(4) . .
C14 C9 C10 C11 3.8(6) . .
C9 C10 C11 C12 -1.2(7) . .
C10 C11 C12 C13 -2.5(8) . .
C11 C12 C13 C14 3.5(8) . .
C15 O2 C14 C13 8.7(7) . .
C15 O2 C14 C9 -171.9(4) . .
C12 C13 C14 O2 178.5(4) . .
C12 C13 C14 C9 -0.8(7) . .
C10 C9 C14 O2 177.8(4) . .
N2 C9 C14 O2 0.0(5) . .
C10 C9 C14 C13 -2.8(6) . .
N2 C9 C14 C13 179.4(4) . .
C1 N3 C16 C17 -42.6(4) . .
C1 N3 C16 C21 138.2(3) . .
C21 C16 C17 C18 -2.8(5) . .
N3 C16 C17 C18 178.0(3) . .
C21 C16 C17 Pd1 177.0(2) . .
N3 C16 C17 Pd1 -2.2(4) . .
C16 C17 C18 C19 0.8(6) . .
Pd1 C17 C18 C19 -179.1(3) . .
C17 C18 C19 C20 1.8(7) . .
C18 C19 C20 C21 -2.2(7) . .
C22 O3 C21 C20 4.6(6) . .
C22 O3 C21 C16 -174.6(3) . .
C19 C20 C21 O3 -179.0(4) . .
C19 C20 C21 C16 0.2(6) . .
C17 C16 C21 O3 -178.4(3) . .
N3 C16 C21 O3 0.9(4) . .
C17 C16 C21 C20 2.4(5) . .
N3 C16 C21 C20 -178.3(3) . .
C33 C30 C31 C32 173.2(9) . 2_677
C32 C30 C31 C32 1.0(13) . 2_677
C33 C30 C32 C31 -173.0(9) . 2_677
C31 C30 C32 C31 -0.9(12) . 2_677
C34 C35 C36 C37 173(3) 2_577 .
C34 C35 C36 C36 -1(2) 2_577 2_577
C35 C36 C37 C34 -177(4) . .
C36 C36 C37 C34 -3.4(13) 2_577 .
C35 C34 C37 C36 4.4(13) 2_577 .
