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#$Date: 2024-08-05 21:43:57 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716517.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_7716517
loop_
_publ_author_name
'Besleaga, Iuliana'
'Raptová, Renáta'
'Stoica, Alexandru-Constantin'
'Milunovic, Miljan N. M.'
'Zalibera, Michal'
'Bai, Ruoli'
'Igaz, Nóra'
'Reynisson, Jóhannes'
'Kiricsi, Mónika'
'Enyedy, Éva A'
'Rapta, Peter'
'Hamel, Ernest'
'Arion, Vladimir B.'
_publ_section_title
;
 Are the metal identity and stoichiometry of metal complexes important for
 colchicine site binding and inhibition of tubulin polymerization?
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12349
_journal_page_last               12369
_journal_paper_doi               10.1039/d4dt01469c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C20 H25 Cl N5 O2 Pd S, (H2 O)'
_chemical_formula_sum            'C20 H25 Cl2 N5 O2 Pd S'
_chemical_formula_weight         576.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.430(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9557(12)
_cell_length_b                   15.1993(13)
_cell_length_c                   24.0558(18)
_cell_measurement_reflns_used    34491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.00
_cell_volume                     4983.0(7)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
' X-Area Integrate 2.5.3.0 (STOE, 2021) X-Area LANA 2.7.5.0 (STOE, 2022)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54996
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        22.985
_diffrn_reflns_theta_max         22.985
_diffrn_reflns_theta_min         2.680
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1950
_reflns_number_total             3428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01469c2.cif
_cod_data_source_block           iube520_sq
_cod_depositor_comments
'Adding full bibliography for 7716513--7716520.cif.'
_cod_database_code               7716517
_shelxl_version_number           2014-3
_shelx_shelxl_version_number     2019/3
_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   0.876
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 1.36915(3) -0.11409(3) 0.73294(2) 0.01913(15) Uani 1 1 d . . . . .
Cl1 Cl 1.36767(12) 0.03821(8) 0.73821(5) 0.0338(4) Uani 1 1 d . . . . .
Cl2 Cl 1.32601(10) -0.10706(9) 0.97046(4) 0.0266(4) Uani 1 1 d . . . . .
S1 S 1.34326(10) -0.11782(9) 0.82095(5) 0.0198(4) Uani 1 1 d . . . . .
O1 O 1.5897(3) 0.1942(2) 0.61079(14) 0.0374(11) Uani 1 1 d . . . . .
O2 O 1.3688(3) -0.5866(2) 0.98867(15) 0.0327(11) Uani 1 1 d . . . . .
H2 H 1.316939 -0.594270 1.000415 0.049 Uiso 1 1 calc R U . . .
N1 N 1.3872(3) -0.1460(3) 0.64992(16) 0.0183(12) Uani 1 1 d . . . . .
N2 N 1.3770(3) -0.2423(2) 0.74015(16) 0.0105(11) Uani 1 1 d . . . . .
N3 N 1.3728(3) -0.2883(3) 0.78948(15) 0.0159(11) Uani 1 1 d . . . . .
N4 N 1.3513(3) -0.2605(3) 0.88163(15) 0.0141(12) Uani 1 1 d . . . . .
H4 H 1.339688 -0.218675 0.904591 0.017 Uiso 1 1 calc R U . . .
N5 N 1.4610(3) 0.0531(3) 0.62578(15) 0.0243(12) Uani 1 1 d . . . . .
H5 H 1.492376 0.033615 0.665218 0.029 Uiso 1 1 calc R U . . .
C1 C 1.3885(4) -0.0971(3) 0.60282(19) 0.0164(13) Uani 1 1 d . . . . .
C2 C 1.4000(4) -0.1366(3) 0.55217(19) 0.0222(15) Uani 1 1 d . . . . .
H2A H 1.401208 -0.101018 0.519855 0.027 Uiso 1 1 calc R U . . .
C3 C 1.4095(4) -0.2255(4) 0.5487(2) 0.0258(15) Uani 1 1 d . . . . .
H3 H 1.417304 -0.252317 0.514238 0.031 Uiso 1 1 calc R U . . .
C4 C 1.4077(4) -0.2759(3) 0.59633(19) 0.0186(14) Uani 1 1 d . . . . .
H4A H 1.414506 -0.338073 0.595330 0.022 Uiso 1 1 calc R U . . .
C5 C 1.3958(4) -0.2343(4) 0.6452(2) 0.0154(14) Uani 1 1 d . . . . .
C6 C 1.3912(4) -0.2853(3) 0.69675(18) 0.0141(14) Uani 1 1 d . . . . .
H6 H 1.398497 -0.347447 0.697773 0.017 Uiso 1 1 calc R U . . .
C7 C 1.3577(4) -0.2326(3) 0.8299(2) 0.0152(14) Uani 1 1 d . . . . .
C8 C 1.3715(4) -0.0016(3) 0.6049(2) 0.0209(14) Uani 1 1 d . . . . .
H8A H 1.324878 0.009219 0.629919 0.025 Uiso 1 1 calc R U . . .
H8B H 1.339789 0.018636 0.566230 0.025 Uiso 1 1 calc R U . . .
C9 C 1.5346(4) 0.0439(3) 0.58896(18) 0.0204(14) Uani 1 1 d . . . . .
H9A H 1.503234 0.058445 0.549072 0.024 Uiso 1 1 calc R U . . .
H9B H 1.557960 -0.017718 0.590052 0.024 Uiso 1 1 calc R U . . .
C10 C 1.6200(4) 0.1044(4) 0.60958(19) 0.0299(14) Uani 1 1 d . . . . .
H10A H 1.654238 0.086421 0.648328 0.036 Uiso 1 1 calc R U . . .
H10B H 1.666963 0.099038 0.584236 0.036 Uiso 1 1 calc R U . . .
C11 C 1.5228(4) 0.2037(4) 0.6481(2) 0.0353(16) Uani 1 1 d . . . . .
H11A H 1.503512 0.266267 0.649374 0.042 Uiso 1 1 calc R U . . .
H11B H 1.555512 0.185597 0.687079 0.042 Uiso 1 1 calc R U . . .
C12 C 1.4331(5) 0.1485(3) 0.6278(2) 0.0328(16) Uani 1 1 d . . . . .
H12A H 1.398981 0.168062 0.589397 0.039 Uiso 1 1 calc R U . . .
H12B H 1.387578 0.155843 0.653852 0.039 Uiso 1 1 calc R U . . .
C13 C 1.3600(4) -0.3457(3) 0.9059(2) 0.0156(14) Uani 1 1 d . . . . .
C14 C 1.3653(4) -0.4241(3) 0.8763(2) 0.0217(15) Uani 1 1 d . . . . .
H14 H 1.366720 -0.422595 0.837004 0.026 Uiso 1 1 calc R U . . .
C15 C 1.3684(4) -0.5043(3) 0.9046(2) 0.0199(14) Uani 1 1 d . . . . .
C16 C 1.3657(4) -0.5059(3) 0.9625(2) 0.0212(14) Uani 1 1 d . . . . .
C17 C 1.3644(4) -0.4292(4) 0.9929(2) 0.0205(14) Uani 1 1 d . . . . .
C18 C 1.3604(4) -0.3486(3) 0.96448(19) 0.0198(15) Uani 1 1 d . . . . .
H18 H 1.357963 -0.295425 0.984852 0.024 Uiso 1 1 calc R U . . .
C19 C 1.3685(4) -0.5896(3) 0.8725(2) 0.0351(17) Uani 1 1 d . . . . .
H19A H 1.423308 -0.626417 0.891790 0.053 Uiso 1 1 calc R U . . .
H19B H 1.375802 -0.577089 0.833609 0.053 Uiso 1 1 calc R U . . .
H19C H 1.306556 -0.620721 0.871078 0.053 Uiso 1 1 calc R U . . .
C20 C 1.3668(4) -0.4319(3) 1.05592(18) 0.0298(16) Uani 1 1 d . . . . .
H20A H 1.309787 -0.464581 1.062542 0.045 Uiso 1 1 calc R U . . .
H20B H 1.365200 -0.371763 1.070354 0.045 Uiso 1 1 calc R U . . .
H20C H 1.427123 -0.461148 1.075770 0.045 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
N2 Pd N1 80.82(16) . . ?
N2 Pd S1 84.70(12) . . ?
N1 Pd S1 165.17(12) . . ?
N2 Pd Cl1 171.92(11) . . ?
N1 Pd Cl1 106.48(12) . . ?
S1 Pd Cl1 88.18(5) . . ?
C7 S1 Pd 95.95(17) . . ?
C10 O1 C11 110.2(4) . . ?
C16 O2 H2 109.5 . . ?
C5 N1 C1 117.1(4) . . ?
C5 N1 Pd 109.6(3) . . ?
C1 N1 Pd 133.3(3) . . ?
C6 N2 N3 118.7(4) . . ?
C6 N2 Pd 116.8(3) . . ?
N3 N2 Pd 124.4(3) . . ?
C7 N3 N2 110.1(4) . . ?
C7 N4 C13 131.2(4) . . ?
C7 N4 H4 114.4 . . ?
C13 N4 H4 114.4 . . ?
C8 N5 C9 112.3(4) . . ?
C8 N5 C12 110.1(4) . . ?
C9 N5 C12 108.9(4) . . ?
C8 N5 H5 108.5 . . ?
C9 N5 H5 108.5 . . ?
C12 N5 H5 108.5 . . ?
N1 C1 C2 121.1(5) . . ?
N1 C1 C8 118.6(4) . . ?
C2 C1 C8 120.2(4) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 118.6(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 123.8(5) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 C6 120.8(5) . . ?
N2 C6 C5 117.3(5) . . ?
N2 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
N4 C7 N3 121.8(5) . . ?
N4 C7 S1 113.5(4) . . ?
N3 C7 S1 124.6(4) . . ?
C1 C8 N5 115.5(4) . . ?
C1 C8 H8A 108.4 . . ?
N5 C8 H8A 108.4 . . ?
C1 C8 H8B 108.4 . . ?
N5 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
N5 C9 C10 110.1(4) . . ?
N5 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N5 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
O1 C10 C9 111.9(4) . . ?
O1 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
O1 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O1 C11 C12 110.5(4) . . ?
O1 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
O1 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 N5 110.3(5) . . ?
C11 C12 H12A 109.6 . . ?
N5 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
N5 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 119.5(5) . . ?
C14 C13 N4 125.3(4) . . ?
C18 C13 N4 115.1(4) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 C19 120.3(4) . . ?
C16 C15 C19 119.9(5) . . ?
O2 C16 C17 121.0(4) . . ?
O2 C16 C15 117.7(5) . . ?
C17 C16 C15 121.2(5) . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 C20 120.6(5) . . ?
C18 C17 C20 120.3(5) . . ?
C17 C18 C13 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Pd N2 1.957(4) . ?
Pd N1 2.122(4) . ?
Pd S1 2.2238(12) . ?
Pd Cl1 2.3186(14) . ?
S1 C7 1.764(5) . ?
O1 C10 1.430(6) . ?
O1 C11 1.434(6) . ?
O2 C16 1.374(5) . ?
O2 H2 0.8400 . ?
N1 C5 1.355(6) . ?
N1 C1 1.358(5) . ?
N2 C6 1.283(5) . ?
N2 N3 1.390(4) . ?
N3 C7 1.340(5) . ?
N4 C7 1.336(5) . ?
N4 C13 1.414(5) . ?
N4 H4 0.8800 . ?
N5 C8 1.494(6) . ?
N5 C9 1.500(5) . ?
N5 C12 1.505(6) . ?
N5 H5 1.0000 . ?
C1 C2 1.398(6) . ?
C1 C8 1.474(6) . ?
C2 C3 1.362(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.475(6) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.503(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.499(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.399(6) . ?
C13 C18 1.408(6) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(6) . ?
C15 C19 1.510(6) . ?
C16 C17 1.377(6) . ?
C17 C18 1.398(6) . ?
C17 C20 1.510(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 Cl2 0.84 2.26 3.099(4) 176.5 4_746 yes
N4 H4 Cl2 0.88 2.36 3.234(4) 174.1 . yes
N5 H5 Cl1 1.00 2.73 3.253(4) 113.2 . yes
N5 H5 Cl1 1.00 2.70 3.620(4) 153.9 2_856 yes
C8 H8A Cl1 0.99 2.58 3.274(5) 126.9 . yes
C8 H8B Cl2 0.99 2.64 3.565(5) 156.0 6 yes
C9 H9B Cl2 0.99 2.76 3.506(5) 132.8 2_856 yes
C9 H9B S1 0.99 2.74 3.472(5) 130.7 2_856 yes
C9 H9A Cl2 0.99 2.87 3.734(5) 146.6 6 yes
C10 H10A Cl1 0.99 2.91 3.765(5) 145.8 2_856 yes
C11 H11B Cl1 0.99 2.93 3.788(5) 145.9 2_856 yes
C12 H12B Cl1 0.99 2.76 3.426(5) 124.8 . yes
C12 H12A Cl2 0.99 2.97 3.811(5) 143.3 6 yes
C14 H14 N3 0.95 2.35 2.954(6) 121.0 . yes
C18 H18 Cl2 0.95 2.91 3.710(5) 143.0 . yes
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
C6 N2 N3 C7 179.9(5) . . . . ?
Pd N2 N3 C7 3.1(5) . . . . ?
C5 N1 C1 C2 -1.1(7) . . . . ?
Pd N1 C1 C2 -178.6(4) . . . . ?
C5 N1 C1 C8 175.2(4) . . . . ?
Pd N1 C1 C8 -2.3(7) . . . . ?
N1 C1 C2 C3 0.5(8) . . . . ?
C8 C1 C2 C3 -175.8(5) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C1 N1 C5 C4 1.5(8) . . . . ?
Pd N1 C5 C4 179.5(4) . . . . ?
C1 N1 C5 C6 -178.3(4) . . . . ?
Pd N1 C5 C6 -0.3(5) . . . . ?
C3 C4 C5 N1 -1.1(8) . . . . ?
C3 C4 C5 C6 178.7(5) . . . . ?
N3 N2 C6 C5 -179.7(4) . . . . ?
Pd N2 C6 C5 -2.6(6) . . . . ?
N1 C5 C6 N2 1.9(7) . . . . ?
C4 C5 C6 N2 -177.9(5) . . . . ?
C13 N4 C7 N3 1.6(8) . . . . ?
C13 N4 C7 S1 -178.9(4) . . . . ?
N2 N3 C7 N4 -179.6(4) . . . . ?
N2 N3 C7 S1 1.0(6) . . . . ?
Pd S1 C7 N4 177.0(3) . . . . ?
Pd S1 C7 N3 -3.6(5) . . . . ?
N1 C1 C8 N5 88.4(5) . . . . ?
C2 C1 C8 N5 -95.1(5) . . . . ?
C9 N5 C8 C1 60.5(5) . . . . ?
C12 N5 C8 C1 -178.0(4) . . . . ?
C8 N5 C9 C10 176.4(4) . . . . ?
C12 N5 C9 C10 54.3(5) . . . . ?
C11 O1 C10 C9 59.9(5) . . . . ?
N5 C9 C10 O1 -57.2(5) . . . . ?
C10 O1 C11 C12 -60.6(5) . . . . ?
O1 C11 C12 N5 59.4(5) . . . . ?
C8 N5 C12 C11 -179.4(4) . . . . ?
C9 N5 C12 C11 -55.9(5) . . . . ?
C7 N4 C13 C14 -9.0(8) . . . . ?
C7 N4 C13 C18 172.8(5) . . . . ?
C18 C13 C14 C15 1.6(8) . . . . ?
N4 C13 C14 C15 -176.6(5) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
C13 C14 C15 C19 176.6(5) . . . . ?
C14 C15 C16 O2 179.9(5) . . . . ?
C19 C15 C16 O2 3.7(8) . . . . ?
C14 C15 C16 C17 -3.0(8) . . . . ?
C19 C15 C16 C17 -179.2(5) . . . . ?
O2 C16 C17 C18 -179.5(5) . . . . ?
C15 C16 C17 C18 3.5(8) . . . . ?
O2 C16 C17 C20 0.3(8) . . . . ?
C15 C16 C17 C20 -176.7(5) . . . . ?
C16 C17 C18 C13 -1.4(8) . . . . ?
C20 C17 C18 C13 178.8(5) . . . . ?
C14 C13 C18 C17 -1.1(8) . . . . ?
N4 C13 C18 C17 177.2(5) . . . . ?
