#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:43:12 +0300 (Sun, 04 Oct 2020) $
#$Revision: 256988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517450.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_4517450
loop_
_publ_author_name
'Cendón, Borja'
'Font, Marc'
'Mascareñas, José L.'
'Gul\?ías, Moisés'
_publ_section_title
;
 Palladium-Catalyzed Formal (4+2) Cycloaddition between Alkyl Amides and
 Dienes Initiated by the Activation of C(sp3)--H Bonds
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3425
_journal_page_last               3430
_journal_paper_doi               10.1021/acscatal.0c00664
_journal_year                    2020
_chemical_formula_moiety         'C25 H25 Cl2 N3 O Pd'
_chemical_formula_sum            'C25 H25 Cl2 N3 O Pd'
_chemical_formula_weight         560.78
_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     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.855(16)
_cell_angle_beta                 105.716(17)
_cell_angle_gamma                105.330(16)
_cell_formula_units_Z            2
_cell_length_a                   9.0308(5)
_cell_length_b                   11.8072(6)
_cell_length_c                   11.9867(6)
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.49
_cell_measurement_theta_min      2.47
_cell_volume                     1156.3(2)
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_collection       'BRUKER APEX3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            88190
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.319
_diffrn_reflns_theta_min         2.469
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   41.49
_exptl_transmission_factor_min   2.47
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         11205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0226P)²+0.7764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10210
_reflns_number_total             11205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c00664_si_006.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4517447--4517450.cif.
;
_cod_original_cell_volume        1156.32(2)
_cod_database_code               4517450
_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   0.833
_shelx_estimated_absorpt_t_max   0.930
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 0.27933(2) 0.78928(2) 0.52519(2) 0.01196(2) Uani 1 1 d . . . . .
Cl1 Cl 0.55794(5) 0.71420(3) 0.95089(4) 0.02773(7) Uani 1 1 d . . . . .
Cl2 Cl 0.85321(5) 0.86157(4) 0.92270(3) 0.02878(7) Uani 1 1 d . . . . .
N1 N 0.27251(12) 0.81807(9) 0.69858(9) 0.01292(15) Uani 1 1 d . . . . .
N2 N 0.26685(12) 0.76156(9) 0.35576(9) 0.01372(16) Uani 1 1 d . . . . .
N3 N 0.47260(12) 0.71540(9) 0.53583(9) 0.01457(16) Uani 1 1 d . . . . .
O1 O 0.12207(13) 0.77583(9) 0.16936(8) 0.02095(18) Uani 1 1 d . . . . .
C18 C 0.36598(14) 0.69859(10) 0.32513(10) 0.01323(17) Uani 1 1 d . . . . .
C22 C 0.15796(15) 0.79864(11) 0.27930(10) 0.01511(19) Uani 1 1 d . . . . .
C21 C 0.08739(15) 0.87986(11) 0.34605(11) 0.01571(19) Uani 1 1 d . . . . .
C10 C 0.18861(13) 0.72444(10) 0.73768(10) 0.01287(17) Uani 1 1 d . . . . .
C19 C 0.47847(14) 0.67765(10) 0.42380(10) 0.01381(18) Uani 1 1 d . . . . .
C5 C 0.17218(14) 0.74125(11) 0.85252(10) 0.01484(18) Uani 1 1 d . . . . .
C20 C 0.08468(15) 0.84399(12) 0.46443(11) 0.0165(2) Uani 1 1 d . . . . .
H20A H -0.016354 0.778010 0.451932 0.020 Uiso 1 1 calc R U . . .
H20B H 0.089168 0.913732 0.522899 0.020 Uiso 1 1 calc R U . . .
C8 C 0.03927(16) 0.51275(11) 0.70001(12) 0.0181(2) Uani 1 1 d . . . . .
H8 H -0.006714 0.435000 0.648339 0.022 Uiso 1 1 calc R U . . .
C1 C 0.34004(14) 0.92690(10) 0.77158(11) 0.01509(19) Uani 1 1 d . . . . .
C23 C 0.20172(18) 1.00936(12) 0.37064(13) 0.0219(2) Uani 1 1 d . . . . .
H23A H 0.206102 1.030643 0.295129 0.033 Uiso 1 1 calc R U . . .
H23B H 0.310642 1.014726 0.419633 0.033 Uiso 1 1 calc R U . . .
H23C H 0.161220 1.065176 0.412833 0.033 Uiso 1 1 calc R U . . .
C16 C 0.47783(16) 0.59531(12) 0.19513(12) 0.0188(2) Uani 1 1 d . . . . .
H16 H 0.474805 0.565522 0.116528 0.023 Uiso 1 1 calc R U . . .
C9 C 0.11803(15) 0.60826(10) 0.66165(11) 0.01535(19) Uani 1 1 d . . . . .
H9 H 0.125158 0.596247 0.583518 0.018 Uiso 1 1 calc R U . . .
C14 C 0.59188(15) 0.61987(11) 0.40635(11) 0.0167(2) Uani 1 1 d . . . . .
C17 C 0.36856(15) 0.65690(11) 0.21175(11) 0.01642(19) Uani 1 1 d . . . . .
H17 H 0.295921 0.670024 0.144694 0.020 Uiso 1 1 calc R U . . .
C4 C 0.24029(15) 0.85865(12) 0.92635(11) 0.0182(2) Uani 1 1 d . . . . .
H4 H 0.229104 0.873838 1.003056 0.022 Uiso 1 1 calc R U . . .
C6 C 0.08951(15) 0.64115(12) 0.88976(11) 0.0185(2) Uani 1 1 d . . . . .
H6 H 0.078187 0.652088 0.966668 0.022 Uiso 1 1 calc R U . . .
C3 C 0.32212(15) 0.94947(11) 0.88566(11) 0.0179(2) Uani 1 1 d . . . . .
H3 H 0.367680 1.028792 0.934199 0.022 Uiso 1 1 calc R U . . .
C11 C 0.57751(16) 0.70009(12) 0.62886(11) 0.0185(2) Uani 1 1 d . . . . .
H11 H 0.571884 0.726055 0.705757 0.022 Uiso 1 1 calc R U . . .
C15 C 0.58831(16) 0.57715(12) 0.28906(12) 0.0199(2) Uani 1 1 d . . . . .
H15 H 0.661669 0.536348 0.275606 0.024 Uiso 1 1 calc R U . . .
C7 C 0.02575(16) 0.52866(12) 0.81554(12) 0.0196(2) Uani 1 1 d . . . . .
H7 H -0.027324 0.461638 0.841670 0.024 Uiso 1 1 calc R U . . .
C24 C -0.08224(17) 0.87188(14) 0.26927(12) 0.0239(3) Uani 1 1 d . . . . .
H24A H -0.075849 0.900145 0.197024 0.036 Uiso 1 1 calc R U . . .
H24B H -0.126641 0.922344 0.314123 0.036 Uiso 1 1 calc R U . . .
H24C H -0.152934 0.788051 0.247449 0.036 Uiso 1 1 calc R U . . .
C12 C 0.69742(17) 0.64693(13) 0.61905(12) 0.0217(2) Uani 1 1 d . . . . .
H12 H 0.772951 0.639546 0.688053 0.026 Uiso 1 1 calc R U . . .
C2 C 0.43896(16) 1.02680(12) 0.73204(13) 0.0210(2) Uani 1 1 d . . . . .
H2A H 0.549822 1.023147 0.749012 0.031 Uiso 1 1 calc R U . . .
H2B H 0.441200 1.104461 0.774834 0.031 Uiso 1 1 calc R U . . .
H2C H 0.390662 1.018217 0.646379 0.031 Uiso 1 1 calc R U . . .
C13 C 0.70285(16) 0.60622(13) 0.50823(12) 0.0209(2) Uani 1 1 d . . . . .
H13 H 0.781365 0.568686 0.499730 0.025 Uiso 1 1 calc R U . . .
C25 C 0.75866(19) 0.72457(14) 0.95473(13) 0.0247(3) Uani 1 1 d . . . . .
H25A H 0.821682 0.719538 1.034495 0.030 Uiso 1 1 calc R U . . .
H25B H 0.756587 0.656248 0.895734 0.030 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'
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
N2 Pd1 C20 82.95(4) . . ?
N2 Pd1 N1 175.26(4) . . ?
C20 Pd1 N1 92.59(4) . . ?
N2 Pd1 N3 80.69(4) . . ?
C20 Pd1 N3 163.43(4) . . ?
N1 Pd1 N3 103.69(4) . . ?
C1 N1 C10 118.72(10) . . ?
C1 N1 Pd1 121.51(8) . . ?
C10 N1 Pd1 119.67(7) . . ?
C22 N2 C18 125.96(10) . . ?
C22 N2 Pd1 118.12(8) . . ?
C18 N2 Pd1 115.81(8) . . ?
C11 N3 C19 119.27(11) . . ?
C11 N3 Pd1 130.58(9) . . ?
C19 N3 Pd1 110.13(8) . . ?
C17 C18 N2 127.37(11) . . ?
C17 C18 C19 117.78(10) . . ?
N2 C18 C19 114.84(10) . . ?
O1 C22 N2 125.93(11) . . ?
O1 C22 C21 122.54(11) . . ?
N2 C22 C21 111.47(10) . . ?
C24 C21 C22 110.61(10) . . ?
C24 C21 C23 109.26(11) . . ?
C22 C21 C23 106.26(10) . . ?
C24 C21 C20 111.24(10) . . ?
C22 C21 C20 109.53(10) . . ?
C23 C21 C20 109.82(10) . . ?
N1 C10 C9 119.28(10) . . ?
N1 C10 C5 121.81(10) . . ?
C9 C10 C5 118.91(11) . . ?
N3 C19 C14 121.14(11) . . ?
N3 C19 C18 117.88(10) . . ?
C14 C19 C18 120.99(11) . . ?
C4 C5 C10 118.14(11) . . ?
C4 C5 C6 122.34(11) . . ?
C10 C5 C6 119.52(11) . . ?
C21 C20 Pd1 107.87(8) . . ?
C21 C20 H20A 110.1 . . ?
Pd1 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
Pd1 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C9 C8 C7 120.81(12) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N1 C1 C3 121.68(11) . . ?
N1 C1 C2 118.79(11) . . ?
C3 C1 C2 119.53(11) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C16 C17 121.94(12) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C8 C9 C10 120.42(11) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C13 C14 C19 117.77(11) . . ?
C13 C14 C15 123.00(11) . . ?
C19 C14 C15 119.22(11) . . ?
C18 C17 C16 120.71(11) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C3 C4 C5 118.90(11) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C7 C6 C5 120.50(11) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C4 C3 C1 120.68(11) . . ?
C4 C3 H3 119.7 . . ?
C1 C3 H3 119.7 . . ?
N3 C11 C12 122.92(12) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C16 C15 C14 119.29(11) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C6 C7 C8 119.81(12) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C12 C11 118.70(12) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 C13 C14 120.14(12) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
Cl2 C25 Cl1 110.60(8) . . ?
Cl2 C25 H25A 109.5 . . ?
Cl1 C25 H25A 109.5 . . ?
Cl2 C25 H25B 109.5 . . ?
Cl1 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
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 N2 1.9798(10) . ?
Pd1 C20 2.0183(12) . ?
Pd1 N1 2.0799(10) . ?
Pd1 N3 2.1304(10) . ?
Cl1 C25 1.7717(16) . ?
Cl2 C25 1.7636(16) . ?
N1 C1 1.3334(15) . ?
N1 C10 1.3810(15) . ?
N2 C22 1.3592(15) . ?
N2 C18 1.3944(15) . ?
N3 C11 1.3218(16) . ?
N3 C19 1.3756(15) . ?
O1 C22 1.2409(15) . ?
C18 C17 1.3894(16) . ?
C18 C19 1.4331(16) . ?
C22 C21 1.5348(17) . ?
C21 C24 1.5293(18) . ?
C21 C23 1.5388(18) . ?
C21 C20 1.5398(17) . ?
C10 C9 1.4142(16) . ?
C10 C5 1.4170(16) . ?
C19 C14 1.4159(16) . ?
C5 C4 1.4149(17) . ?
C5 C6 1.4183(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C8 C9 1.3726(17) . ?
C8 C7 1.4144(19) . ?
C8 H8 0.9500 . ?
C1 C3 1.4178(17) . ?
C1 C2 1.4963(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C16 C15 1.3710(19) . ?
C16 C17 1.4102(18) . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C14 C13 1.4135(18) . ?
C14 C15 1.4160(18) . ?
C17 H17 0.9500 . ?
C4 C3 1.3614(19) . ?
C4 H4 0.9500 . ?
C6 C7 1.3720(19) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C11 C12 1.4101(18) . ?
C11 H11 0.9500 . ?
C15 H15 0.9500 . ?
C7 H7 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 C13 1.3679(19) . ?
C12 H12 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C13 H13 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
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
C22 N2 C18 C17 -3.09(19) . . . . ?
Pd1 N2 C18 C17 172.97(10) . . . . ?
C22 N2 C18 C19 175.78(11) . . . . ?
Pd1 N2 C18 C19 -8.15(13) . . . . ?
C18 N2 C22 O1 4.8(2) . . . . ?
Pd1 N2 C22 O1 -171.14(10) . . . . ?
C18 N2 C22 C21 -172.29(11) . . . . ?
Pd1 N2 C22 C21 11.73(13) . . . . ?
O1 C22 C21 C24 29.88(17) . . . . ?
N2 C22 C21 C24 -152.87(11) . . . . ?
O1 C22 C21 C23 -88.59(14) . . . . ?
N2 C22 C21 C23 88.66(12) . . . . ?
O1 C22 C21 C20 152.84(12) . . . . ?
N2 C22 C21 C20 -29.91(14) . . . . ?
C1 N1 C10 C9 -179.27(11) . . . . ?
Pd1 N1 C10 C9 4.34(14) . . . . ?
C1 N1 C10 C5 0.24(16) . . . . ?
Pd1 N1 C10 C5 -176.15(8) . . . . ?
C11 N3 C19 C14 1.74(17) . . . . ?
Pd1 N3 C19 C14 -177.00(9) . . . . ?
C11 N3 C19 C18 -178.30(11) . . . . ?
Pd1 N3 C19 C18 2.96(13) . . . . ?
C17 C18 C19 N3 -177.94(11) . . . . ?
N2 C18 C19 N3 3.07(15) . . . . ?
C17 C18 C19 C14 2.02(17) . . . . ?
N2 C18 C19 C14 -176.97(11) . . . . ?
N1 C10 C5 C4 1.95(17) . . . . ?
C9 C10 C5 C4 -178.54(11) . . . . ?
N1 C10 C5 C6 -177.85(11) . . . . ?
C9 C10 C5 C6 1.66(17) . . . . ?
C24 C21 C20 Pd1 156.37(9) . . . . ?
C22 C21 C20 Pd1 33.79(12) . . . . ?
C23 C21 C20 Pd1 -82.55(10) . . . . ?
C10 N1 C1 C3 -2.59(17) . . . . ?
Pd1 N1 C1 C3 173.73(9) . . . . ?
C10 N1 C1 C2 176.54(11) . . . . ?
Pd1 N1 C1 C2 -7.14(15) . . . . ?
C7 C8 C9 C10 0.61(19) . . . . ?
N1 C10 C9 C8 177.54(11) . . . . ?
C5 C10 C9 C8 -1.99(18) . . . . ?
N3 C19 C14 C13 -2.27(18) . . . . ?
C18 C19 C14 C13 177.77(11) . . . . ?
N3 C19 C14 C15 176.88(11) . . . . ?
C18 C19 C14 C15 -3.08(18) . . . . ?
N2 C18 C17 C16 179.32(12) . . . . ?
C19 C18 C17 C16 0.47(18) . . . . ?
C15 C16 C17 C18 -2.0(2) . . . . ?
C10 C5 C4 C3 -1.76(18) . . . . ?
C6 C5 C4 C3 178.03(12) . . . . ?
C4 C5 C6 C7 -179.74(12) . . . . ?
C10 C5 C6 C7 0.05(19) . . . . ?
C5 C4 C3 C1 -0.47(19) . . . . ?
N1 C1 C3 C4 2.77(19) . . . . ?
C2 C1 C3 C4 -176.36(12) . . . . ?
C19 N3 C11 C12 0.38(19) . . . . ?
Pd1 N3 C11 C12 178.83(10) . . . . ?
C17 C16 C15 C14 0.9(2) . . . . ?
C13 C14 C15 C16 -179.28(13) . . . . ?
C19 C14 C15 C16 1.61(19) . . . . ?
C5 C6 C7 C8 -1.4(2) . . . . ?
C9 C8 C7 C6 1.1(2) . . . . ?
N3 C11 C12 C13 -1.9(2) . . . . ?
C11 C12 C13 C14 1.3(2) . . . . ?
C19 C14 C13 C12 0.7(2) . . . . ?
C15 C14 C13 C12 -178.40(13) . . . . ?
