#------------------------------------------------------------------------------
#$Date: 2023-03-09 01:54:50 +0200 (Thu, 09 Mar 2023) $
#$Revision: 281754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712545.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_7712545
loop_
_publ_author_name
'Pankov, Roman O.'
'Prima, Darya O.'
'Kostyukovich, Alexander Yu'
'Minyaev, Mikhail E.'
'Ananikov, Valentine P.'
_publ_section_title
;
 Synthesis and a combined experimental/theoretical structural study of a
 comprehensive set of Pd/NHC complexes with o-, m-, and
 p-halogen-substituted aryl groups (X = F, Cl, Br, CF₃).
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03665g
_journal_year                    2023
_chemical_formula_moiety         'C20 H17 Cl2 N3 Pd'
_chemical_formula_sum            'C20 H17 Cl2 N3 Pd'
_chemical_formula_weight         476.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                116.1390(10)
_cell_angle_beta                 93.4870(10)
_cell_angle_gamma                103.2910(10)
_cell_formula_units_Z            4
_cell_length_a                   11.1768(2)
_cell_length_b                   13.3155(2)
_cell_length_c                   14.9335(3)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.34
_cell_measurement_theta_min      2.75
_cell_volume                     1908.02(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            151435
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.340
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.4977
_exptl_absorpt_correction_T_min  0.4243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.641
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00146(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         18465
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0236
_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)+(0.0176P)²+1.0438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16154
_reflns_number_total             18465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03665g2.cif
_cod_data_source_block           3
_cod_database_code               7712545
_shelx_shelxl_version_number     2018/3
_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   0.651
_shelx_estimated_absorpt_t_max   0.785
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.29466(2) 0.21952(2) 0.45757(2) 0.01687(2) Uani 1 1 d D . . . .
Cl1 Cl 0.44094(3) 0.15758(3) 0.35810(3) 0.02942(6) Uani 1 1 d . . . . .
Cl2 Cl 0.14535(3) 0.27042(3) 0.55563(2) 0.02406(5) Uani 1 1 d . . . . .
N1 N 0.32568(9) 0.06266(8) 0.54755(7) 0.01825(15) Uani 1 1 d . . . . .
N2 N 0.17093(9) -0.02038(8) 0.42179(7) 0.01877(16) Uani 1 1 d . . . . .
C1 C 0.26452(10) 0.07974(9) 0.47642(8) 0.01761(17) Uani 1 1 d . . . . .
C2 C 0.17237(12) -0.09965(10) 0.45884(9) 0.0223(2) Uani 1 1 d . . . . .
H2 H 0.115666 -0.175309 0.433924 0.027 Uiso 1 1 calc R U . . .
C3 C 0.26976(12) -0.04805(10) 0.53679(9) 0.0222(2) Uani 1 1 d . . . . .
H3 H 0.295600 -0.080867 0.576976 0.027 Uiso 1 1 calc R U . . .
C4 C 0.43055(10) 0.14537(9) 0.62591(8) 0.01775(17) Uani 1 1 d . . . . .
C5 C 0.52853(12) 0.10591(11) 0.64659(9) 0.0240(2) Uani 1 1 d . . . . .
H5 H 0.527485 0.026861 0.607064 0.029 Uiso 1 1 calc R U . . .
C6 C 0.62794(12) 0.18332(12) 0.72567(9) 0.0265(2) Uani 1 1 d . . . . .
H6 H 0.694802 0.156776 0.740486 0.032 Uiso 1 1 calc R U . . .
C7 C 0.63026(11) 0.29912(11) 0.78315(9) 0.0227(2) Uani 1 1 d . . . . .
H7 H 0.698521 0.351815 0.836952 0.027 Uiso 1 1 calc R U . . .
C8 C 0.53192(10) 0.33739(10) 0.76140(9) 0.02038(18) Uani 1 1 d . . . . .
H8 H 0.533659 0.416717 0.800405 0.024 Uiso 1 1 calc R U . . .
C9 C 0.43080(10) 0.26085(10) 0.68307(8) 0.01885(18) Uani 1 1 d . . . . .
H9 H 0.363274 0.287089 0.668996 0.023 Uiso 1 1 calc R U . . .
C10 C 0.08155(10) -0.04386(9) 0.33656(8) 0.01860(17) Uani 1 1 d . . . . .
C11 C 0.12267(11) -0.02758(11) 0.25669(9) 0.0228(2) Uani 1 1 d . . . . .
H11 H 0.209383 0.001250 0.258735 0.027 Uiso 1 1 calc R U . . .
C12 C 0.03468(12) -0.05422(12) 0.17372(9) 0.0257(2) Uani 1 1 d . . . . .
H12 H 0.061374 -0.043031 0.118738 0.031 Uiso 1 1 calc R U . . .
C13 C -0.09186(12) -0.09704(11) 0.17062(9) 0.0255(2) Uani 1 1 d . . . . .
H13 H -0.151489 -0.114761 0.113792 0.031 Uiso 1 1 calc R U . . .
C14 C -0.13123(11) -0.11395(10) 0.25047(10) 0.0258(2) Uani 1 1 d . . . . .
H14 H -0.217834 -0.144134 0.247810 0.031 Uiso 1 1 calc R U . . .
C15 C -0.04466(11) -0.08697(10) 0.33448(9) 0.0223(2) Uani 1 1 d . . . . .
H15 H -0.071480 -0.097871 0.389557 0.027 Uiso 1 1 calc R U . . .
N3 N 0.3174(2) 0.36419(17) 0.43294(17) 0.0191(2) Uani 0.504(5) 1 d D . P A 1
C16 C 0.3015(3) 0.3562(2) 0.34081(17) 0.0231(5) Uani 0.504(5) 1 d D . P A 1
H16 H 0.279010 0.282134 0.282085 0.028 Uiso 0.504(5) 1 calc R U P A 1
C17 C 0.3182(3) 0.4576(2) 0.3316(2) 0.0272(6) Uani 0.504(5) 1 d D . P A 1
H17 H 0.306773 0.452342 0.265950 0.033 Uiso 0.504(5) 1 calc R U P A 1
C18 C 0.3513(3) 0.5663(3) 0.41652(19) 0.0259(3) Uani 0.504(5) 1 d D . P A 1
H18 H 0.363095 0.636014 0.410744 0.031 Uiso 0.504(5) 1 calc R U P A 1
C19 C 0.3663(3) 0.56862(19) 0.51037(19) 0.0222(5) Uani 0.504(5) 1 d D . P A 1
H19 H 0.389013 0.641386 0.570533 0.027 Uiso 0.504(5) 1 calc R U P A 1
C20 C 0.3487(3) 0.46594(19) 0.51739(18) 0.0194(5) Uani 0.504(5) 1 d D . P A 1
H20 H 0.358802 0.468217 0.581950 0.023 Uiso 0.504(5) 1 calc R U P A 1
N3A N 0.3225(2) 0.37544(19) 0.4468(2) 0.0191(2) Uani 0.496(5) 1 d D . P A 2
C16A C 0.3598(3) 0.3855(2) 0.3660(2) 0.0231(6) Uani 0.496(5) 1 d D . P A 2
H16A H 0.377710 0.320011 0.314293 0.028 Uiso 0.496(5) 1 calc R U P A 2
C17A C 0.3740(3) 0.4843(3) 0.3528(2) 0.0266(6) Uani 0.496(5) 1 d D . P A 2
H17A H 0.400552 0.485786 0.294039 0.032 Uiso 0.496(5) 1 calc R U P A 2
C18A C 0.3484(3) 0.5802(3) 0.4272(2) 0.0259(3) Uani 0.496(5) 1 d D . P A 2
H18A H 0.357319 0.649059 0.420496 0.031 Uiso 0.496(5) 1 calc R U P A 2
C19A C 0.3098(4) 0.5752(2) 0.51170(19) 0.0259(6) Uani 0.496(5) 1 d D . P A 2
H19A H 0.291551 0.639845 0.564096 0.031 Uiso 0.496(5) 1 calc R U P A 2
C20A C 0.2987(3) 0.47182(18) 0.51720(17) 0.0228(6) Uani 0.496(5) 1 d D . P A 2
H20A H 0.272144 0.468830 0.575433 0.027 Uiso 0.496(5) 1 calc R U P A 2
Pd2 Pd 0.31723(8) 0.67287(9) 0.90358(8) 0.01215(8) Uani 0.5065(15) 1 d D . P B 1
Cl3 Cl 0.42501(9) 0.57574(8) 0.78266(6) 0.01812(13) Uani 0.5065(15) 1 d D . P B
1
Cl4 Cl 0.2126(7) 0.7646(8) 1.0293(6) 0.0227(3) Uani 0.5065(15) 1 d D . P B 1
N4 N 0.1149(3) 0.4521(3) 0.8485(2) 0.0143(4) Uani 0.5065(15) 1 d D . P B 1
C21 C 0.1615(3) 0.5447(3) 0.8328(2) 0.0144(6) Uani 0.5065(15) 1 d D . P B 1
N5 N 0.0710(2) 0.5379(2) 0.7632(2) 0.0155(4) Uani 0.5065(15) 1 d D . P B 1
C22 C -0.0319(2) 0.4423(3) 0.7379(2) 0.0196(5) Uani 0.5065(15) 1 d D . P B 1
H22 H -0.107172 0.419317 0.691633 0.023 Uiso 0.5065(15) 1 calc R U P B 1
C23 C -0.0050(3) 0.3888(3) 0.7908(3) 0.0195(6) Uani 0.5065(15) 1 d D . P B 1
H23 H -0.057393 0.320772 0.789329 0.023 Uiso 0.5065(15) 1 calc R U P B 1
C24 C 0.1751(5) 0.4224(6) 0.9173(4) 0.0150(5) Uani 0.5065(15) 1 d D . P B 1
C25 C 0.2986(5) 0.4192(9) 0.9156(8) 0.0174(10) Uani 0.5065(15) 1 d D . P B 1
H25 H 0.343962 0.439340 0.871278 0.021 Uiso 0.5065(15) 1 calc R U P B 1
C26 C 0.3544(12) 0.3862(10) 0.9800(7) 0.0210(7) Uani 0.5065(15) 1 d D . P B 1
H26 H 0.438670 0.383754 0.979849 0.025 Uiso 0.5065(15) 1 calc R U P B 1
C27 C 0.2872(7) 0.3567(9) 1.0444(6) 0.0212(8) Uani 0.5065(15) 1 d D . P B 1
H27 H 0.325743 0.334061 1.088140 0.025 Uiso 0.5065(15) 1 calc R U P B 1
C28 C 0.1640(7) 0.3602(7) 1.0454(5) 0.0234(6) Uani 0.5065(15) 1 d D . P B 1
H28 H 0.118468 0.339740 1.089502 0.028 Uiso 0.5065(15) 1 calc R U P B 1
C29 C 0.1075(5) 0.3936(6) 0.9817(4) 0.0198(5) Uani 0.5065(15) 1 d D . P B 1
H29 H 0.023471 0.396650 0.982327 0.024 Uiso 0.5065(15) 1 calc R U P B 1
C30 C 0.07659(17) 0.62128(19) 0.72616(15) 0.0164(4) Uani 0.5065(15) 1 d D . P B
1
C31 C -0.02699(18) 0.66124(17) 0.72142(14) 0.0232(4) Uani 0.5065(15) 1 d D . P B
1
H31 H -0.100901 0.632481 0.741357 0.028 Uiso 0.5065(15) 1 calc R U P B 1
C32 C -0.0214(2) 0.74353(17) 0.68730(15) 0.0260(5) Uani 0.5065(15) 1 d D . P B 1
H32 H -0.092069 0.770830 0.683654 0.031 Uiso 0.5065(15) 1 calc R U P B 1
C33 C 0.08644(18) 0.78618(19) 0.65849(16) 0.0233(4) Uani 0.5065(15) 1 d D . P B
1
H33 H 0.090038 0.843035 0.635839 0.028 Uiso 0.5065(15) 1 calc R U P B 1
C34 C 0.1891(2) 0.74530(18) 0.66296(16) 0.0237(4) Uani 0.5065(15) 1 d D . P B 1
H34 H 0.262860 0.774061 0.642904 0.028 Uiso 0.5065(15) 1 calc R U P B 1
C35 C 0.18471(18) 0.66253(18) 0.69659(15) 0.0215(4) Uani 0.5065(15) 1 d D . P B
1
H35 H 0.254980 0.634471 0.699307 0.026 Uiso 0.5065(15) 1 calc R U P B 1
N6 N 0.4781(6) 0.8149(5) 0.9781(4) 0.0155(6) Uani 0.5065(15) 1 d D . P B 1
C36 C 0.5132(6) 0.8676(5) 1.0796(4) 0.0185(6) Uani 0.5065(15) 1 d D . P B 1
H36 H 0.467492 0.837289 1.118205 0.022 Uiso 0.5065(15) 1 calc R U P B 1
C37 C 0.6159(5) 0.9661(4) 1.1286(3) 0.0247(6) Uani 0.5065(15) 1 d D . P B 1
H37 H 0.640150 1.002508 1.200354 0.030 Uiso 0.5065(15) 1 calc R U P B 1
C38 C 0.6828(4) 1.0112(3) 1.0734(2) 0.0264(6) Uani 0.5065(15) 1 d D . P B 1
H38 H 0.752752 1.078764 1.106412 0.032 Uiso 0.5065(15) 1 calc R U P B 1
C39 C 0.6461(3) 0.9564(3) 0.9694(2) 0.0251(6) Uani 0.5065(15) 1 d D . P B 1
H39 H 0.690381 0.985728 0.929633 0.030 Uiso 0.5065(15) 1 calc R U P B 1
C40 C 0.5435(3) 0.8578(3) 0.9236(3) 0.0197(5) Uani 0.5065(15) 1 d D . P B 1
H40 H 0.518753 0.819531 0.851800 0.024 Uiso 0.5065(15) 1 calc R U P B 1
Pd2A Pd 0.29771(8) 0.66174(9) 0.90557(9) 0.01216(9) Uani 0.4935(15) 1 d D . P B
2
Cl3A Cl 0.38312(9) 0.55814(8) 0.77119(7) 0.01928(14) Uani 0.4935(15) 1 d D . P B
2
Cl4A Cl 0.2004(7) 0.7641(9) 1.0324(6) 0.0227(3) Uani 0.4935(15) 1 d D . P B 2
N4A N 0.1041(3) 0.4426(3) 0.8676(2) 0.0143(4) Uani 0.4935(15) 1 d D . P B 2
C21A C 0.1423(3) 0.5321(3) 0.8463(3) 0.0149(6) Uani 0.4935(15) 1 d D . P B 2
N5A N 0.0482(2) 0.5157(2) 0.7745(2) 0.0165(5) Uani 0.4935(15) 1 d D . P B 2
C22A C -0.0471(2) 0.4153(3) 0.7516(2) 0.0190(5) Uani 0.4935(15) 1 d D . P B 2
H22A H -0.122562 0.384668 0.703611 0.023 Uiso 0.4935(15) 1 calc R U P B 2
C23A C -0.0133(3) 0.3698(3) 0.8094(3) 0.0179(5) Uani 0.4935(15) 1 d D . P B 2
H23A H -0.059994 0.301301 0.810759 0.021 Uiso 0.4935(15) 1 calc R U P B 2
C24A C 0.1738(5) 0.4189(6) 0.9363(4) 0.0150(5) Uani 0.4935(15) 1 d D . P B 2
C25A C 0.2970(5) 0.4172(9) 0.9296(8) 0.0174(10) Uani 0.4935(15) 1 d D . P B 2
H25A H 0.337624 0.437397 0.883287 0.021 Uiso 0.4935(15) 1 calc R U P B 2
C26A C 0.3597(13) 0.3855(10) 0.9916(7) 0.0210(7) Uani 0.4935(15) 1 d D . P B 2
H26A H 0.443936 0.384179 0.987711 0.025 Uiso 0.4935(15) 1 calc R U P B 2
C27A C 0.3007(8) 0.3556(9) 1.0593(6) 0.0212(8) Uani 0.4935(15) 1 d D . P B 2
H27A H 0.343833 0.333816 1.101515 0.025 Uiso 0.4935(15) 1 calc R U P B 2
C28A C 0.1776(7) 0.3580(7) 1.0643(5) 0.0234(6) Uani 0.4935(15) 1 d D . P B 2
H28A H 0.136818 0.337376 1.110362 0.028 Uiso 0.4935(15) 1 calc R U P B 2
C29A C 0.1130(5) 0.3899(6) 1.0036(4) 0.0198(5) Uani 0.4935(15) 1 d D . P B 2
H29A H 0.029060 0.391843 1.007953 0.024 Uiso 0.4935(15) 1 calc R U P B 2
C30A C 0.04518(18) 0.58884(18) 0.72777(15) 0.0171(4) Uani 0.4935(15) 1 d D . P B
2
C31A C 0.06897(17) 0.70835(16) 0.78799(17) 0.0217(4) Uani 0.4935(15) 1 d D . P B
2
H31A H 0.090800 0.742259 0.859732 0.026 Uiso 0.4935(15) 1 calc R U P B 2
C32A C 0.06036(19) 0.7777(2) 0.74175(17) 0.0286(5) Uani 0.4935(15) 1 d D . P B 2
H32A H 0.076485 0.859558 0.782180 0.034 Uiso 0.4935(15) 1 calc R U P B 2
C33A C 0.0284(2) 0.7281(2) 0.63695(17) 0.0302(5) Uani 0.4935(15) 1 d D . P B 2
H33A H 0.022870 0.776043 0.605864 0.036 Uiso 0.4935(15) 1 calc R U P B 2
C34A C 0.0045(2) 0.60825(19) 0.57750(18) 0.0293(5) Uani 0.4935(15) 1 d D . P B 2
H34A H -0.018038 0.574371 0.505807 0.035 Uiso 0.4935(15) 1 calc R U P B 2
C35A C 0.0133(2) 0.5377(2) 0.62255(15) 0.0234(4) Uani 0.4935(15) 1 d D . P B 2
H35A H -0.002100 0.455920 0.582103 0.028 Uiso 0.4935(15) 1 calc R U P B 2
N6A N 0.4633(6) 0.7994(5) 0.9619(4) 0.0155(6) Uani 0.4935(15) 1 d D . P B 2
C36A C 0.5158(6) 0.8583(5) 1.0609(4) 0.0185(6) Uani 0.4935(15) 1 d D . P B 2
H36A H 0.478569 0.833040 1.105739 0.022 Uiso 0.4935(15) 1 calc R U P B 2
C37A C 0.6216(5) 0.9542(4) 1.1013(3) 0.0247(6) Uani 0.4935(15) 1 d D . P B 2
H37A H 0.655874 0.993006 1.171824 0.030 Uiso 0.4935(15) 1 calc R U P B 2
C38A C 0.6756(4) 0.9915(3) 1.0366(2) 0.0264(6) Uani 0.4935(15) 1 d D . P B 2
H38A H 0.747537 1.057197 1.061862 0.032 Uiso 0.4935(15) 1 calc R U P B 2
C39A C 0.6237(3) 0.9323(3) 0.9349(2) 0.0251(6) Uani 0.4935(15) 1 d D . P B 2
H39A H 0.659539 0.956503 0.889046 0.030 Uiso 0.4935(15) 1 calc R U P B 2
C40A C 0.5183(4) 0.8367(4) 0.8998(3) 0.0197(5) Uani 0.4935(15) 1 d D . P B 2
H40A H 0.483701 0.795955 0.829336 0.024 Uiso 0.4935(15) 1 calc R U P B 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'
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
C1 Pd1 N3 177.02(7) . . ?
C1 Pd1 N3A 176.00(8) . . ?
C1 Pd1 Cl2 87.13(3) . . ?
N3 Pd1 Cl2 91.80(6) . . ?
N3A Pd1 Cl2 89.22(7) . . ?
C1 Pd1 Cl1 89.65(3) . . ?
N3 Pd1 Cl1 91.37(6) . . ?
N3A Pd1 Cl1 94.01(7) . . ?
Cl2 Pd1 Cl1 176.694(11) . . ?
C1 N1 C3 110.31(9) . . ?
C1 N1 C4 126.51(9) . . ?
C3 N1 C4 123.15(9) . . ?
C1 N2 C2 110.86(9) . . ?
C1 N2 C10 125.41(9) . . ?
C2 N2 C10 123.73(9) . . ?
N2 C1 N1 105.13(9) . . ?
N2 C1 Pd1 125.76(8) . . ?
N1 C1 Pd1 129.04(8) . . ?
C3 C2 N2 106.55(10) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 107.15(10) . . ?
C2 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C9 C4 C5 120.99(10) . . ?
C9 C4 N1 120.48(9) . . ?
C5 C4 N1 118.45(10) . . ?
C6 C5 C4 119.34(11) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.51(11) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.51(11) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 120.85(11) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 118.80(10) . . ?
C4 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C15 C10 C11 121.41(11) . . ?
C15 C10 N2 118.68(10) . . ?
C11 C10 N2 119.86(10) . . ?
C10 C11 C12 118.81(11) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 120.48(12) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.97(11) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.38(11) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 118.93(11) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C16 N3 C20 122.6(2) . . ?
C16 N3 Pd1 123.09(16) . . ?
C20 N3 Pd1 114.29(15) . . ?
N3 C16 C17 119.1(2) . . ?
N3 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 116.9(3) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 H18 121.5 . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
N3 C20 C19 119.5(2) . . ?
N3 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20A N3A C16A 114.20(19) . . ?
C20A N3A Pd1 123.13(16) . . ?
C16A N3A Pd1 122.59(16) . . ?
N3A C16A C17A 125.0(2) . . ?
N3A C16A H16A 117.5 . . ?
C17A C16A H16A 117.5 . . ?
C18A C17A C16A 118.2(3) . . ?
C18A C17A H17A 120.9 . . ?
C16A C17A H17A 120.9 . . ?
C17A C18A C19A 119.5(3) . . ?
C17A C18A H18A 120.3 . . ?
C19A C18A H18A 120.3 . . ?
C18A C19A C20A 117.5(3) . . ?
C18A C19A H19A 121.2 . . ?
C20A C19A H19A 121.2 . . ?
N3A C20A C19A 125.6(2) . . ?
N3A C20A H20A 117.2 . . ?
C19A C20A H20A 117.2 . . ?
C21 Pd2 N6 177.1(2) . . ?
C21 Pd2 Cl4 88.7(2) . . ?
N6 Pd2 Cl4 89.9(3) . . ?
C21 Pd2 Cl3 91.25(13) . . ?
N6 Pd2 Cl3 90.29(17) . . ?
Cl4 Pd2 Cl3 176.7(4) . . ?
C21 N4 C23 110.6(2) . . ?
C21 N4 C24 126.2(3) . . ?
C23 N4 C24 123.1(3) . . ?
N4 C21 N5 105.0(2) . . ?
N4 C21 Pd2 128.6(2) . . ?
N5 C21 Pd2 126.1(2) . . ?
C21 N5 C22 110.3(2) . . ?
C21 N5 C30 125.2(2) . . ?
C22 N5 C30 124.38(19) . . ?
C23 C22 N5 107.1(2) . . ?
C23 C22 H22 126.5 . . ?
N5 C22 H22 126.5 . . ?
C22 C23 N4 106.9(3) . . ?
C22 C23 H23 126.5 . . ?
N4 C23 H23 126.5 . . ?
C29 C24 C25 121.3(5) . . ?
C29 C24 N4 119.2(3) . . ?
C25 C24 N4 119.4(5) . . ?
C26 C25 C24 118.9(10) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 120.1(11) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.5(8) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.9(6) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C24 C29 C28 119.3(5) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C35 C30 C31 120.56(19) . . ?
C35 C30 N5 120.33(17) . . ?
C31 C30 N5 119.11(19) . . ?
C32 C31 C30 119.43(19) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.6(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 119.37(19) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C36 N6 C40 119.5(5) . . ?
C36 N6 Pd2 121.3(4) . . ?
C40 N6 Pd2 119.1(3) . . ?
N6 C36 C37 120.6(6) . . ?
N6 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 119.2(3) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
N6 C40 C39 121.7(4) . . ?
N6 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C21A Pd2A N6A 177.27(17) . . ?
C21A Pd2A Cl3A 88.70(13) . . ?
N6A Pd2A Cl3A 89.46(17) . . ?
C21A Pd2A Cl4A 88.9(3) . . ?
N6A Pd2A Cl4A 92.8(3) . . ?
Cl3A Pd2A Cl4A 176.0(3) . . ?
C21A N4A C23A 110.7(2) . . ?
C21A N4A C24A 126.3(3) . . ?
C23A N4A C24A 122.9(3) . . ?
N4A C21A N5A 105.2(2) . . ?
N4A C21A Pd2A 128.7(2) . . ?
N5A C21A Pd2A 126.1(2) . . ?
C21A N5A C22A 109.9(2) . . ?
C21A N5A C30A 126.2(2) . . ?
C22A N5A C30A 123.9(2) . . ?
C23A C22A N5A 107.6(2) . . ?
C23A C22A H22A 126.2 . . ?
N5A C22A H22A 126.2 . . ?
C22A C23A N4A 106.6(3) . . ?
C22A C23A H23A 126.7 . . ?
N4A C23A H23A 126.7 . . ?
C29A C24A C25A 121.3(6) . . ?
C29A C24A N4A 118.6(3) . . ?
C25A C24A N4A 119.9(6) . . ?
C26A C25A C24A 119.0(10) . . ?
C26A C25A H25A 120.5 . . ?
C24A C25A H25A 120.5 . . ?
C25A C26A C27A 120.7(11) . . ?
C25A C26A H26A 119.6 . . ?
C27A C26A H26A 119.6 . . ?
C28A C27A C26A 119.0(8) . . ?
C28A C27A H27A 120.5 . . ?
C26A C27A H27A 120.5 . . ?
C29A C28A C27A 121.4(6) . . ?
C29A C28A H28A 119.3 . . ?
C27A C28A H28A 119.3 . . ?
C24A C29A C28A 118.5(5) . . ?
C24A C29A H29A 120.8 . . ?
C28A C29A H29A 120.8 . . ?
C31A C30A C35A 121.3(2) . . ?
C31A C30A N5A 119.7(2) . . ?
C35A C30A N5A 119.0(2) . . ?
C30A C31A C32A 119.0(2) . . ?
C30A C31A H31A 120.5 . . ?
C32A C31A H31A 120.5 . . ?
C33A C32A C31A 120.5(2) . . ?
C33A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
C32A C33A C34A 119.9(2) . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 120.3(2) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A C30A 119.0(2) . . ?
C34A C35A H35A 120.5 . . ?
C30A C35A H35A 120.5 . . ?
C36A N6A C40A 117.1(6) . . ?
C36A N6A Pd2A 122.3(4) . . ?
C40A N6A Pd2A 120.6(3) . . ?
N6A C36A C37A 123.6(6) . . ?
N6A C36A H36A 118.2 . . ?
C37A C36A H36A 118.2 . . ?
C38A C37A C36A 118.4(5) . . ?
C38A C37A H37A 120.8 . . ?
C36A C37A H37A 120.8 . . ?
C39A C38A C37A 119.0(3) . . ?
C39A C38A H38A 120.5 . . ?
C37A C38A H38A 120.5 . . ?
C38A C39A C40A 119.4(3) . . ?
C38A C39A H39A 120.3 . . ?
C40A C39A H39A 120.3 . . ?
N6A C40A C39A 122.5(4) . . ?
N6A C40A H40A 118.7 . . ?
C39A C40A H40A 118.7 . . ?
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 C1 1.9599(11) . ?
Pd1 N3 2.0789(17) . ?
Pd1 N3A 2.1063(17) . ?
Pd1 Cl2 2.3090(3) . ?
Pd1 Cl1 2.3228(3) . ?
N1 C1 1.3578(14) . ?
N1 C3 1.3947(14) . ?
N1 C4 1.4353(14) . ?
N2 C1 1.3542(14) . ?
N2 C2 1.3934(15) . ?
N2 C10 1.4377(14) . ?
C2 C3 1.3451(17) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.3907(15) . ?
C4 C5 1.3918(15) . ?
C5 C6 1.3903(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.3885(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.3904(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.3941(16) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.3882(16) . ?
C10 C11 1.3891(16) . ?
C11 C12 1.3901(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3877(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.3860(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.3908(18) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N3 C16 1.330(2) . ?
N3 C20 1.331(2) . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N3A C20A 1.351(2) . ?
N3A C16A 1.351(2) . ?
C16A C17A 1.390(2) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.379(2) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.382(2) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.392(2) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
Pd2 C21 1.970(2) . ?
Pd2 N6 2.094(6) . ?
Pd2 Cl4 2.2999(16) . ?
Pd2 Cl3 2.3038(11) . ?
N4 C21 1.349(3) . ?
N4 C23 1.396(2) . ?
N4 C24 1.435(2) . ?
C21 N5 1.363(2) . ?
N5 C22 1.391(3) . ?
N5 C30 1.434(3) . ?
C22 C23 1.336(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.388(2) . ?
C24 C25 1.3917(19) . ?
C25 C26 1.3895(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.3893(19) . ?
C30 C31 1.3910(18) . ?
C31 C32 1.3888(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.3874(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.3879(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.3911(18) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
N6 C36 1.345(2) . ?
N6 C40 1.347(2) . ?
C36 C37 1.391(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
Pd2A C21A 1.967(2) . ?
Pd2A N6A 2.095(6) . ?
Pd2A Cl3A 2.2892(11) . ?
Pd2A Cl4A 2.3000(16) . ?
N4A C21A 1.349(3) . ?
N4A C23A 1.397(2) . ?
N4A C24A 1.435(2) . ?
C21A N5A 1.362(2) . ?
N5A C22A 1.392(3) . ?
N5A C30A 1.431(3) . ?
C22A C23A 1.334(4) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C24A C29A 1.387(2) . ?
C24A C25A 1.3911(19) . ?
C25A C26A 1.389(2) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.389(2) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.389(2) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.388(2) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3883(19) . ?
C30A C35A 1.3918(19) . ?
C31A C32A 1.3900(19) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3877(19) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.390(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3913(19) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
N6A C36A 1.345(2) . ?
N6A C40A 1.348(2) . ?
C36A C37A 1.390(2) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.380(2) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.376(2) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.389(2) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
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
C2 N2 C1 N1 0.55(12) . . . . ?
C10 N2 C1 N1 -179.16(9) . . . . ?
C2 N2 C1 Pd1 -176.53(8) . . . . ?
C10 N2 C1 Pd1 3.76(15) . . . . ?
C3 N1 C1 N2 -0.01(12) . . . . ?
C4 N1 C1 N2 -178.15(10) . . . . ?
C3 N1 C1 Pd1 176.94(8) . . . . ?
C4 N1 C1 Pd1 -1.20(16) . . . . ?
C1 N2 C2 C3 -0.90(13) . . . . ?
C10 N2 C2 C3 178.82(10) . . . . ?
N2 C2 C3 N1 0.85(13) . . . . ?
C1 N1 C3 C2 -0.54(13) . . . . ?
C4 N1 C3 C2 177.67(10) . . . . ?
C1 N1 C4 C9 45.17(15) . . . . ?
C3 N1 C4 C9 -132.75(11) . . . . ?
C1 N1 C4 C5 -138.08(11) . . . . ?
C3 N1 C4 C5 44.00(15) . . . . ?
C9 C4 C5 C6 0.04(18) . . . . ?
N1 C4 C5 C6 -176.70(11) . . . . ?
C4 C5 C6 C7 -0.46(19) . . . . ?
C5 C6 C7 C8 0.25(18) . . . . ?
C6 C7 C8 C9 0.39(17) . . . . ?
C5 C4 C9 C8 0.59(16) . . . . ?
N1 C4 C9 C8 177.26(10) . . . . ?
C7 C8 C9 C4 -0.81(16) . . . . ?
C1 N2 C10 C15 -130.70(12) . . . . ?
C2 N2 C10 C15 49.62(15) . . . . ?
C1 N2 C10 C11 51.79(15) . . . . ?
C2 N2 C10 C11 -127.89(12) . . . . ?
C15 C10 C11 C12 0.64(18) . . . . ?
N2 C10 C11 C12 178.08(11) . . . . ?
C10 C11 C12 C13 -0.42(19) . . . . ?
C11 C12 C13 C14 -0.25(19) . . . . ?
C12 C13 C14 C15 0.74(18) . . . . ?
C11 C10 C15 C14 -0.16(17) . . . . ?
N2 C10 C15 C14 -177.63(10) . . . . ?
C13 C14 C15 C10 -0.53(18) . . . . ?
C20 N3 C16 C17 0.13(14) . . . . ?
Pd1 N3 C16 C17 179.74(17) . . . . ?
N3 C16 C17 C18 0.14(14) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C16 N3 C20 C19 -0.3(3) . . . . ?
Pd1 N3 C20 C19 -179.98(16) . . . . ?
C18 C19 C20 N3 0.3(3) . . . . ?
C20A N3A C16A C17A -0.01(13) . . . . ?
Pd1 N3A C16A C17A 176.85(18) . . . . ?
N3A C16A C17A C18A 0.05(14) . . . . ?
C16A C17A C18A C19A -0.1(3) . . . . ?
C17A C18A C19A C20A 0.1(4) . . . . ?
C16A N3A C20A C19A 0.0(3) . . . . ?
Pd1 N3A C20A C19A -176.9(2) . . . . ?
C18A C19A C20A N3A 0.0(4) . . . . ?
C23 N4 C21 N5 -1.1(4) . . . . ?
C24 N4 C21 N5 -178.8(4) . . . . ?
C23 N4 C21 Pd2 172.9(3) . . . . ?
C24 N4 C21 Pd2 -4.8(6) . . . . ?
N4 C21 N5 C22 1.1(4) . . . . ?
Pd2 C21 N5 C22 -173.1(3) . . . . ?
N4 C21 N5 C30 177.2(3) . . . . ?
Pd2 C21 N5 C30 3.0(5) . . . . ?
C21 N5 C22 C23 -0.6(4) . . . . ?
C30 N5 C22 C23 -176.8(3) . . . . ?
N5 C22 C23 N4 -0.1(4) . . . . ?
C21 N4 C23 C22 0.7(4) . . . . ?
C24 N4 C23 C22 178.6(4) . . . . ?
C21 N4 C24 C29 132.8(5) . . . . ?
C23 N4 C24 C29 -44.6(7) . . . . ?
C21 N4 C24 C25 -49.3(6) . . . . ?
C23 N4 C24 C25 133.3(5) . . . . ?
C29 C24 C25 C26 0.15(12) . . . . ?
N4 C24 C25 C26 -177.7(6) . . . . ?
C24 C25 C26 C27 0.13(12) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C25 C24 C29 C28 -0.4(3) . . . . ?
N4 C24 C29 C28 177.4(6) . . . . ?
C27 C28 C29 C24 0.4(3) . . . . ?
C21 N5 C30 C35 45.9(4) . . . . ?
C22 N5 C30 C35 -138.4(3) . . . . ?
C21 N5 C30 C31 -133.3(3) . . . . ?
C22 N5 C30 C31 42.3(4) . . . . ?
C35 C30 C31 C32 -0.36(12) . . . . ?
N5 C30 C31 C32 178.9(2) . . . . ?
C30 C31 C32 C33 -0.27(12) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C31 C30 C35 C34 0.6(2) . . . . ?
N5 C30 C35 C34 -178.6(2) . . . . ?
C33 C34 C35 C30 -0.3(3) . . . . ?
C40 N6 C36 C37 0.30(13) . . . . ?
Pd2 N6 C36 C37 -176.1(5) . . . . ?
N6 C36 C37 C38 0.26(13) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C36 N6 C40 C39 -0.8(3) . . . . ?
Pd2 N6 C40 C39 175.7(4) . . . . ?
C38 C39 C40 N6 0.7(3) . . . . ?
C23A N4A C21A N5A 0.1(4) . . . . ?
C24A N4A C21A N5A 177.3(4) . . . . ?
C23A N4A C21A Pd2A 179.2(3) . . . . ?
C24A N4A C21A Pd2A -3.6(6) . . . . ?
N4A C21A N5A C22A -0.4(4) . . . . ?
Pd2A C21A N5A C22A -179.5(3) . . . . ?
N4A C21A N5A C30A 179.8(3) . . . . ?
Pd2A C21A N5A C30A 0.7(6) . . . . ?
C21A N5A C22A C23A 0.5(4) . . . . ?
C30A N5A C22A C23A -179.7(3) . . . . ?
N5A C22A C23A N4A -0.4(4) . . . . ?
C21A N4A C23A C22A 0.2(4) . . . . ?
C24A N4A C23A C22A -177.1(4) . . . . ?
C21A N4A C24A C29A 135.0(5) . . . . ?
C23A N4A C24A C29A -48.1(7) . . . . ?
C21A N4A C24A C25A -49.5(6) . . . . ?
C23A N4A C24A C25A 127.4(5) . . . . ?
C29A C24A C25A C26A 0.16(13) . . . . ?
N4A C24A C25A C26A -175.2(6) . . . . ?
C24A C25A C26A C27A 0.13(13) . . . . ?
C25A C26A C27A C28A -0.1(3) . . . . ?
C26A C27A C28A C29A -0.2(3) . . . . ?
C25A C24A C29A C28A -0.5(3) . . . . ?
N4A C24A C29A C28A 175.0(6) . . . . ?
C27A C28A C29A C24A 0.5(3) . . . . ?
C21A N5A C30A C31A -51.1(4) . . . . ?
C22A N5A C30A C31A 129.2(3) . . . . ?
C21A N5A C30A C35A 131.5(3) . . . . ?
C22A N5A C30A C35A -48.3(4) . . . . ?
C35A C30A C31A C32A 0.14(12) . . . . ?
N5A C30A C31A C32A -177.2(2) . . . . ?
C30A C31A C32A C33A 0.04(12) . . . . ?
C31A C32A C33A C34A 0.1(2) . . . . ?
C32A C33A C34A C35A -0.5(3) . . . . ?
C33A C34A C35A C30A 0.7(3) . . . . ?
C31A C30A C35A C34A -0.5(2) . . . . ?
N5A C30A C35A C34A 176.9(2) . . . . ?
C40A N6A C36A C37A 0.32(13) . . . . ?
Pd2A N6A C36A C37A -176.2(5) . . . . ?
N6A C36A C37A C38A 0.34(13) . . . . ?
C36A C37A C38A C39A -0.5(3) . . . . ?
C37A C38A C39A C40A 0.1(3) . . . . ?
C36A N6A C40A C39A -0.8(3) . . . . ?
Pd2A N6A C40A C39A 175.8(5) . . . . ?
C38A C39A C40A N6A 0.6(4) . . . . ?
