#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:02:47 +0300 (Fri, 05 May 2023) $
#$Revision: 283407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062360.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_7062360
loop_
_publ_author_name
'Gahlaut, Puneet Singh'
'Gautam, Deepak'
'Lama, Prem'
'Jana, Barun'
_publ_section_title
;
 Unusual coordination of a 1,2,3-triazolyl-pyridine ligand in a Pd(ii)
 complex: application in the Suzuki--Miyaura coupling reaction
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6871
_journal_page_last               6879
_journal_paper_doi               10.1039/D3NJ00206C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C24 H18 Cl2 N8 O4 Pd'
_chemical_formula_sum            'C24 H18 Cl2 N8 O4 Pd'
_chemical_formula_weight         659.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-02-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-04 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.345(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5199(13)
_cell_length_b                   20.926(2)
_cell_length_c                   13.1275(13)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.25
_cell_volume                     2967.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40118
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         1.920
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       ractangular
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6858
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0361P)²+4.9349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4855
_reflns_number_total             5430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00206c2.cif
_cod_data_source_block           23feba_sq
_cod_depositor_comments          'Adding full bibliography for 7062360.cif.'
_cod_database_code               7062360
_shelx_shelxl_version_number     2019/2
_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_max   0.835
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C6)
Uanis(C16A) = Uanis(C16B)
2. Others
 Sof(O1B)=Sof(O3B)=Sof(C7B)=Sof(C16B)=1-FVAR(1)
 Sof(O1A)=Sof(O3A)=Sof(C7A)=Sof(C16A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C5(H5), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pd1 Pd 0.77625(2) 0.64855(2) 0.18277(2) 0.02351(8) Uani 1 1 d . . . . .
Cl1 Cl 0.77927(6) 0.60149(4) 0.02562(6) 0.03242(17) Uani 1 1 d . . . . .
Cl2 Cl 0.76769(7) 0.69984(4) 0.33454(6) 0.03451(18) Uani 1 1 d . . . . .
O2 O 0.99158(19) 0.77913(10) 0.25057(19) 0.0368(5) Uani 1 1 d . . . . .
O4 O 0.6214(2) 0.80168(12) 0.09203(19) 0.0430(6) Uani 1 1 d . . . . .
N1 N 0.9605(2) 0.63568(12) 0.25453(19) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.9962(2) 0.58487(12) 0.3157(2) 0.0284(5) Uani 1 1 d . . . . .
N3 N 1.1205(2) 0.58915(11) 0.35821(19) 0.0246(5) Uani 1 1 d . . . . .
N4 N 1.3104(2) 0.55214(13) 0.4748(2) 0.0350(6) Uani 1 1 d . . . . .
N5 N 0.5918(2) 0.65606(11) 0.11842(18) 0.0228(5) Uani 1 1 d . . . . .
N6 N 0.5248(2) 0.61351(11) 0.14582(19) 0.0241(5) Uani 1 1 d . . . . .
N7 N 0.4067(2) 0.63072(11) 0.09329(18) 0.0221(5) Uani 1 1 d . . . . .
N8 N 0.1965(2) 0.61410(12) 0.0503(2) 0.0296(6) Uani 1 1 d . . . . .
C1 C 0.8993(3) 0.87851(16) 0.2562(3) 0.0376(4) Uani 1 1 d . . . . .
C2 C 0.9384(3) 0.92742(16) 0.3432(3) 0.0376(4) Uani 1 1 d . . . . .
H2 H 1.023235 0.934326 0.384592 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8467(4) 0.96217(15) 0.3611(3) 0.0408(8) Uani 1 1 d . . . . .
H3 H 0.869828 0.994915 0.414534 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7269(4) 0.95236(19) 0.3074(3) 0.0526(10) Uani 1 1 d . . . . .
H4A H 0.666797 0.977198 0.324103 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6908(3) 0.90777(19) 0.2303(3) 0.0476(9) Uani 1 1 d . . . . .
H5 H 0.604670 0.901545 0.193431 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7701(3) 0.87155(17) 0.2026(3) 0.0376(4) Uani 1 1 d . . . . .
C8 C 1.0476(3) 0.73388(18) 0.1986(3) 0.0459(9) Uani 1 1 d . . . . .
H8A H 1.130152 0.749241 0.201928 0.055 Uiso 1 1 calc R U . . .
H8B H 0.995187 0.728363 0.121367 0.055 Uiso 1 1 calc R U . . .
C9 C 1.0594(3) 0.67235(15) 0.2578(2) 0.0299(6) Uani 1 1 d . . . . .
C10 C 1.1625(3) 0.64195(14) 0.3245(2) 0.0277(6) Uani 1 1 d . . . . .
H10 H 1.246097 0.655294 0.343079 0.033 Uiso 1 1 calc R U . . .
C11 C 1.1901(3) 0.54100(14) 0.4334(2) 0.0278(6) Uani 1 1 d . . . . .
C12 C 1.1294(3) 0.49063(19) 0.4564(3) 0.0511(10) Uani 1 1 d . . . . .
H12 H 1.042717 0.485155 0.421582 0.061 Uiso 1 1 calc R U . . .
C13 C 1.1997(4) 0.4477(2) 0.5327(4) 0.0655(13) Uani 1 1 d . . . . .
H13 H 1.161869 0.411682 0.552194 0.079 Uiso 1 1 calc R U . . .
C14 C 1.3255(3) 0.4576(2) 0.5804(3) 0.0504(10) Uani 1 1 d . . . . .
H14 H 1.375265 0.428769 0.633677 0.060 Uiso 1 1 calc R U . . .
C15 C 1.3771(3) 0.50957(18) 0.5495(3) 0.0408(8) Uani 1 1 d . . . . .
H15 H 1.463836 0.516016 0.582046 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5723(3) 0.75475(15) 0.0067(2) 0.0298(6) Uani 1 1 d . . . . .
H17A H 0.638938 0.739109 -0.018281 0.036 Uiso 1 1 calc R U . . .
H17B H 0.507044 0.774399 -0.055927 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5197(2) 0.70071(13) 0.0497(2) 0.0235(6) Uani 1 1 d . . . . .
C19 C 0.3995(3) 0.68401(14) 0.0335(2) 0.0256(6) Uani 1 1 d . . . . .
H19 H 0.326601 0.705401 -0.010569 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3087(2) 0.59382(14) 0.1080(2) 0.0246(6) Uani 1 1 d . . . . .
C21 C 0.3368(3) 0.54141(14) 0.1766(2) 0.0286(6) Uani 1 1 d . . . . .
H21 H 0.420012 0.529668 0.216030 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2382(3) 0.50688(16) 0.1853(3) 0.0350(7) Uani 1 1 d . . . . .
H22 H 0.252034 0.470110 0.230439 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1192(3) 0.52688(16) 0.1271(3) 0.0375(8) Uani 1 1 d . . . . .
H23 H 0.049938 0.504193 0.131979 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1024(3) 0.58023(17) 0.0619(3) 0.0364(8) Uani 1 1 d . . . . .
H24 H 0.020190 0.593801 0.023061 0.044 Uiso 1 1 calc R U . . .
O1A O 1.0713(2) 0.86582(13) 0.1952(2) 0.0373(7) Uani 0.801(4) 1 d . . P A 1
O3A O 0.8009(3) 0.80398(18) 0.0640(3) 0.0335(8) Uani 0.801(4) 1 d . . P A 1
C7A C 0.9970(3) 0.84317(17) 0.2307(3) 0.0284(9) Uani 0.801(4) 1 d . . P A 1
C16A C 0.7349(3) 0.82219(17) 0.1120(3) 0.0255(8) Uani 0.801(4) 1 d . . P A 1
O1B O 0.8673(18) 0.8057(7) 0.0660(11) 0.046(4) Uani 0.199(4) 1 d . . P A 2
O3B O 0.5588(11) 0.8781(6) 0.0553(10) 0.048(4) Uani 0.199(4) 1 d . . P A 2
C7B C 0.9075(13) 0.8096(7) 0.1623(12) 0.025(3) Uani 0.199(4) 1 d . . P A 2
C16B C 0.6417(13) 0.8478(7) 0.1133(12) 0.0255(8) Uani 0.199(4) 1 d . . P A 2
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'
Cl Cl 0.1484 0.1585 '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
Cl2 Pd1 Cl1 177.07(3) . . ?
N1 Pd1 Cl1 91.16(7) . . ?
N1 Pd1 Cl2 90.73(7) . . ?
N5 Pd1 Cl1 90.00(7) . . ?
N5 Pd1 Cl2 88.27(7) . . ?
N5 Pd1 N1 175.77(10) . . ?
C7A O2 C8 119.6(3) . . ?
C7B O2 C8 101.8(7) . . ?
C16A O4 C17 118.1(3) . . ?
C16B O4 C17 148.5(8) . . ?
N2 N1 Pd1 116.74(18) . . ?
N2 N1 C9 110.9(2) . . ?
C9 N1 Pd1 132.2(2) . . ?
N1 N2 N3 105.2(2) . . ?
N2 N3 C11 119.7(2) . . ?
C10 N3 N2 111.8(2) . . ?
C10 N3 C11 128.5(2) . . ?
C11 N4 C15 115.7(3) . . ?
N6 N5 Pd1 118.16(17) . . ?
N6 N5 C18 111.5(2) . . ?
C18 N5 Pd1 130.29(19) . . ?
N5 N6 N7 105.4(2) . . ?
N6 N7 C19 111.5(2) . . ?
N6 N7 C20 119.4(2) . . ?
C19 N7 C20 129.1(2) . . ?
C20 N8 C24 115.5(3) . . ?
C2 C1 C7B 160.6(5) . . ?
C6 C1 C2 116.1(3) . . ?
C6 C1 C7A 126.0(3) . . ?
C6 C1 C7B 83.2(5) . . ?
C7A C1 C2 117.9(3) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(3) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(4) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4A 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.0(4) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C16A 114.1(3) . . ?
C1 C6 C16B 158.9(6) . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C16A 125.4(3) . . ?
C5 C6 C16B 80.3(6) . . ?
O2 C8 H8A 110.3 . . ?
O2 C8 H8B 110.3 . . ?
O2 C8 C9 107.2(3) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
N1 C9 C8 123.3(3) . . ?
N1 C9 C10 106.8(3) . . ?
C10 C9 C8 129.9(3) . . ?
N3 C10 C9 105.3(3) . . ?
N3 C10 H10 127.4 . . ?
C9 C10 H10 127.4 . . ?
N4 C11 N3 114.3(3) . . ?
N4 C11 C12 126.4(3) . . ?
C12 C11 N3 119.2(3) . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.7(3) . . ?
C13 C12 H12 121.6 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
N4 C15 C14 123.0(3) . . ?
N4 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
O4 C17 H17A 109.9 . . ?
O4 C17 H17B 109.9 . . ?
O4 C17 C18 108.9(2) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
N5 C18 C17 122.6(2) . . ?
N5 C18 C19 106.2(2) . . ?
C19 C18 C17 131.2(3) . . ?
N7 C19 C18 105.4(2) . . ?
N7 C19 H19 127.3 . . ?
C18 C19 H19 127.3 . . ?
N8 C20 N7 114.1(3) . . ?
N8 C20 C21 126.1(3) . . ?
C21 C20 N7 119.8(2) . . ?
C20 C21 H21 121.5 . . ?
C22 C21 C20 117.0(3) . . ?
C22 C21 H21 121.5 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
N8 C24 C23 123.5(3) . . ?
N8 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
O2 C7A C1 111.0(3) . . ?
O1A C7A O2 122.9(4) . . ?
O1A C7A C1 126.1(3) . . ?
O4 C16A C6 110.8(3) . . ?
O3A C16A O4 123.9(4) . . ?
O3A C16A C6 125.3(3) . . ?
O2 C7B C1 89.1(8) . . ?
O1B C7B O2 139.5(14) . . ?
O1B C7B C1 130.3(12) . . ?
O4 C16B C6 124.1(12) . . ?
O4 C16B O3B 106.2(14) . . ?
O3B C16B C6 129.5(14) . . ?
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 Cl1 2.2971(8) . ?
Pd1 Cl2 2.2953(8) . ?
Pd1 N1 2.018(2) . ?
Pd1 N5 2.002(2) . ?
O2 C8 1.444(4) . ?
O2 C7A 1.371(4) . ?
O2 C7B 1.382(14) . ?
O4 C17 1.449(4) . ?
O4 C16A 1.312(4) . ?
O4 C16B 1.009(16) . ?
N1 N2 1.309(3) . ?
N1 C9 1.362(4) . ?
N2 N3 1.347(3) . ?
N3 C10 1.341(4) . ?
N3 C11 1.443(4) . ?
N4 C11 1.321(4) . ?
N4 C15 1.350(4) . ?
N5 N6 1.308(3) . ?
N5 C18 1.362(4) . ?
N6 N7 1.343(3) . ?
N7 C19 1.350(4) . ?
N7 C20 1.436(4) . ?
N8 C20 1.321(4) . ?
N8 C24 1.347(4) . ?
C1 C2 1.482(5) . ?
C1 C6 1.415(5) . ?
C1 C7A 1.478(5) . ?
C1 C7B 1.920(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.330(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.333(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.331(5) . ?
C6 C16A 1.520(5) . ?
C6 C16B 1.614(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.486(5) . ?
C9 C10 1.363(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.355(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(5) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.484(4) . ?
C18 C19 1.371(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(5) . ?
C24 H24 0.9500 . ?
O1A C7A 1.205(5) . ?
O3A C16A 1.206(5) . ?
O1B C7B 1.19(2) . ?
O3B C16B 1.178(18) . ?
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
Pd1 N1 N2 N3 -176.66(17) . . . . ?
Pd1 N1 C9 C8 -2.9(5) . . . . ?
Pd1 N1 C9 C10 176.0(2) . . . . ?
Pd1 N5 N6 N7 178.79(16) . . . . ?
Pd1 N5 C18 C17 1.4(4) . . . . ?
Pd1 N5 C18 C19 -178.51(19) . . . . ?
O2 C8 C9 N1 69.1(4) . . . . ?
O2 C8 C9 C10 -109.6(4) . . . . ?
O4 C17 C18 N5 -75.0(3) . . . . ?
O4 C17 C18 C19 104.8(3) . . . . ?
N1 N2 N3 C10 0.1(3) . . . . ?
N1 N2 N3 C11 178.0(2) . . . . ?
N1 C9 C10 N3 -0.4(3) . . . . ?
N2 N1 C9 C8 -178.5(3) . . . . ?
N2 N1 C9 C10 0.4(3) . . . . ?
N2 N3 C10 C9 0.2(3) . . . . ?
N2 N3 C11 N4 -176.1(2) . . . . ?
N2 N3 C11 C12 2.9(4) . . . . ?
N3 C11 C12 C13 -177.0(4) . . . . ?
N4 C11 C12 C13 1.9(6) . . . . ?
N5 N6 N7 C19 -0.3(3) . . . . ?
N5 N6 N7 C20 -178.8(2) . . . . ?
N5 C18 C19 N7 0.2(3) . . . . ?
N6 N5 C18 C17 179.6(2) . . . . ?
N6 N5 C18 C19 -0.3(3) . . . . ?
N6 N7 C19 C18 0.1(3) . . . . ?
N6 N7 C20 N8 -178.3(2) . . . . ?
N6 N7 C20 C21 0.5(4) . . . . ?
N7 C20 C21 C22 -178.4(3) . . . . ?
N8 C20 C21 C22 0.2(4) . . . . ?
C1 C2 C3 C4 2.4(5) . . . . ?
C1 C6 C16A O4 157.8(3) . . . . ?
C1 C6 C16A O3A -22.5(5) . . . . ?
C1 C6 C16B O4 52(2) . . . . ?
C1 C6 C16B O3B -122.3(18) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 C6 C16A 178.4(3) . . . . ?
C2 C1 C6 C16B 170.0(15) . . . . ?
C2 C1 C7A O2 117.6(3) . . . . ?
C2 C1 C7A O1A -63.8(5) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C4 C5 C6 C16A -177.0(3) . . . . ?
C4 C5 C6 C16B -175.4(6) . . . . ?
C5 C6 C16A O4 -24.3(5) . . . . ?
C5 C6 C16A O3A 155.5(4) . . . . ?
C5 C6 C16B O4 -137.3(15) . . . . ?
C5 C6 C16B O3B 48.7(16) . . . . ?
C6 C1 C2 C3 -1.8(4) . . . . ?
C6 C1 C7A O2 -64.5(4) . . . . ?
C6 C1 C7A O1A 114.1(4) . . . . ?
C8 O2 C7A C1 159.1(3) . . . . ?
C8 O2 C7A O1A -19.6(5) . . . . ?
C8 O2 C7B C1 -161.6(4) . . . . ?
C8 O2 C7B O1B 7(2) . . . . ?
C8 C9 C10 N3 178.5(3) . . . . ?
C9 N1 N2 N3 -0.3(3) . . . . ?
C10 N3 C11 N4 1.4(4) . . . . ?
C10 N3 C11 C12 -179.6(3) . . . . ?
C11 N3 C10 C9 -177.5(3) . . . . ?
C11 N4 C15 C14 0.8(5) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C13 C14 C15 N4 0.5(6) . . . . ?
C15 N4 C11 N3 176.9(3) . . . . ?
C15 N4 C11 C12 -2.1(5) . . . . ?
C17 O4 C16A C6 179.3(3) . . . . ?
C17 O4 C16A O3A -0.5(5) . . . . ?
C17 O4 C16B C6 -134.9(10) . . . . ?
C17 O4 C16B O3B 40(2) . . . . ?
C17 C18 C19 N7 -179.7(3) . . . . ?
C18 N5 N6 N7 0.4(3) . . . . ?
C19 N7 C20 N8 3.4(4) . . . . ?
C19 N7 C20 C21 -177.8(3) . . . . ?
C20 N7 C19 C18 178.4(3) . . . . ?
C20 N8 C24 C23 -1.5(4) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 N8 0.8(5) . . . . ?
C24 N8 C20 N7 179.6(2) . . . . ?
C24 N8 C20 C21 0.9(4) . . . . ?
C7A O2 C8 C9 164.1(3) . . . . ?
C7A C1 C2 C3 176.3(3) . . . . ?
C7A C1 C6 C5 -177.6(3) . . . . ?
C7A C1 C6 C16A 0.4(5) . . . . ?
C16A O4 C17 C18 129.4(3) . . . . ?
C7B O2 C8 C9 -137.4(6) . . . . ?
C7B C1 C2 C3 -175.3(14) . . . . ?
C7B C1 C6 C5 178.1(5) . . . . ?
C7B C1 C6 C16B -12.1(16) . . . . ?
C16B O4 C17 C18 -151.2(16) . . . . ?
