#------------------------------------------------------------------------------
#$Date: 2023-08-30 01:49:24 +0300 (Wed, 30 Aug 2023) $
#$Revision: 285895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713797.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_7713797
loop_
_publ_author_name
'Podchorodecka, Pamela'
'Dziuk, Błażej'
'Szostak, Roman'
'Szostak, Michal'
'Bisz, Elwira'
_publ_section_title
;
 IPr*Oxa -- A New Class of Sterically-Hindered, Wingtip-Flexible
 N,C-Chelating Oxazole-Donor N-Heterocyclic Carbene Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02255B
_journal_year                    2023
_chemical_formula_sum            'C45 H36 Cl2 N3 O2 Pd'
_chemical_formula_weight         828.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-18 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.209(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7547(14)
_cell_length_b                   14.6796(14)
_cell_length_c                   13.0011(14)
_cell_measurement_reflns_used    4024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2670
_cell_measurement_theta_min      1.6870
_cell_volume                     2269.4(5)
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_data_reduction        'CrysAlisCCD (Oxford Diffraction Ltd., 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2765
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.2041
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14329
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.680
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4353
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1154P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1850
_reflns_number_total             4353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02255b2.cif
_cod_data_source_block           B124_a
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7713797
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
Pd1 Pd 0.72144(6) 0.2500 0.68830(6) 0.0503(4) Uani 1 2 d S T P . .
Cl1 Cl 0.8645(2) 0.2500 0.6238(2) 0.0703(9) Uani 1 2 d S T P . .
Cl2 Cl 0.8462(3) 0.2500 0.8689(3) 0.1032(13) Uani 1 2 d S T P . .
O1 O 0.8778(7) 0.2500 0.2137(8) 0.103(3) Uani 1 2 d S T P . .
O2 O 0.3968(5) 0.2500 0.6751(6) 0.0545(18) Uani 1 2 d S T P . .
N1 N 0.5777(7) 0.2500 0.4341(7) 0.044(2) Uani 1 2 d S T P . .
N2 N 0.4921(8) 0.2500 0.5480(8) 0.051(2) Uani 1 2 d S T P . .
N3 N 0.5843(7) 0.2500 0.7373(8) 0.048(2) Uani 1 2 d S T P . .
C1 C 0.5969(8) 0.2500 0.5425(8) 0.042(3) Uani 1 2 d S T P . .
C2 C 0.4576(9) 0.2500 0.3689(9) 0.052(3) Uani 1 2 d S T P . .
C3 C 0.4034(9) 0.2500 0.4430(10) 0.052(3) Uani 1 2 d S T P . .
C4 C 0.6583(8) 0.2500 0.3794(8) 0.042(3) Uani 1 2 d S T P . .
C5 C 0.6980(5) 0.3336(5) 0.3567(5) 0.0451(18) Uani 1 1 d . . . . .
C6 C 0.7704(5) 0.3331(5) 0.3003(5) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.7959 0.3881 0.2826 0.067 Uiso 1 1 calc R U . . .
C7 C 0.8071(9) 0.2500 0.2683(9) 0.061(3) Uani 1 2 d S T P . .
C8 C 0.6577(6) 0.4247(5) 0.3877(6) 0.061(2) Uani 1 1 d . . . . .
H8 H 0.6384 0.4119 0.4527 0.073 Uiso 1 1 calc R U . . .
C9 C 0.7531(7) 0.4956(5) 0.4255(7) 0.057(2) Uani 1 1 d D . . . .
C10 C 0.8290(8) 0.4956(6) 0.5313(8) 0.075(2) Uani 1 1 d D . . . .
H10 H 0.8213 0.4533 0.5813 0.090 Uiso 1 1 calc R U . . .
C11 C 0.9160(8) 0.5565(7) 0.5652(9) 0.103(3) Uani 1 1 d D . . . .
H11 H 0.9651 0.5556 0.6384 0.123 Uiso 1 1 calc R U . . .
C12 C 0.9328(8) 0.6191(6) 0.4937(10) 0.091(3) Uani 1 1 d D . . . .
H12 H 0.9936 0.6589 0.5166 0.110 Uiso 1 1 calc R U . . .
C13 C 0.8577(8) 0.6204(6) 0.3894(10) 0.095(3) Uani 1 1 d D . . . .
H13 H 0.8655 0.6629 0.3396 0.115 Uiso 1 1 calc R U . . .
C14 C 0.7688(7) 0.5589(6) 0.3554(8) 0.085(3) Uani 1 1 d D . . . .
H14 H 0.7185 0.5610 0.2828 0.102 Uiso 1 1 calc R U . . .
C15 C 0.5486(6) 0.4589(5) 0.2988(8) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.5307(7) 0.4589(5) 0.1926(9) 0.068(2) Uani 1 1 d . . . . .
H16 H 0.5870 0.4374 0.1692 0.081 Uiso 1 1 calc R U . . .
C17 C 0.4309(9) 0.4897(6) 0.1141(8) 0.092(3) Uani 1 1 d . . . . .
H17 H 0.4223 0.4906 0.0400 0.110 Uiso 1 1 calc R U . . .
C18 C 0.3451(8) 0.5188(6) 0.1456(10) 0.094(3) Uani 1 1 d . . . . .
H18 H 0.2771 0.5378 0.0933 0.113 Uiso 1 1 calc R U . . .
C19 C 0.3611(8) 0.5194(6) 0.2561(12) 0.099(3) Uani 1 1 d . . . . .
H19 H 0.3040 0.5401 0.2787 0.118 Uiso 1 1 calc R U . . .
C20 C 0.4624(8) 0.4893(6) 0.3347(7) 0.082(3) Uani 1 1 d . . . . .
H20 H 0.4728 0.4893 0.4093 0.098 Uiso 1 1 calc R U . . .
C21 C 0.4065(8) 0.2500 0.2457(7) 0.057(3) Uani 1 2 d S T P . .
H21A H 0.4562 0.2197 0.2162 0.086 Uiso 0.5 1 calc R U P . .
H21B H 0.3949 0.3117 0.2194 0.086 Uiso 0.5 1 calc R U P . .
H21C H 0.3357 0.2186 0.2225 0.086 Uiso 0.5 1 calc R U P . .
C22 C 0.2849(8) 0.2500 0.4257(8) 0.067(3) Uani 1 2 d S T P . .
H22A H 0.2429 0.2276 0.3530 0.100 Uiso 0.5 1 calc R U P . .
H22B H 0.2612 0.3110 0.4329 0.100 Uiso 0.5 1 calc R U P . .
H22C H 0.2718 0.2115 0.4795 0.100 Uiso 0.5 1 calc R U P . .
C23 C 0.4933(10) 0.2500 0.6558(10) 0.047(3) Uani 1 2 d S T P . .
C24 C 0.5525(9) 0.2500 0.8316(9) 0.049(3) Uani 1 2 d S T P . .
C25 C 0.4357(10) 0.2500 0.7891(9) 0.053(3) Uani 1 2 d S T P . .
C26 C 0.3769(10) 0.2500 0.8546(11) 0.080(4) Uani 1 2 d S T P . .
H26 H 0.2988 0.2500 0.8252 0.096 Uiso 1 2 calc R U P . .
C27 C 0.4321(12) 0.2500 0.9639(12) 0.087(4) Uani 1 2 d S T P . .
H27 H 0.3905 0.2500 1.0097 0.105 Uiso 1 2 calc R U P . .
C28 C 0.5481(12) 0.2500 1.0118(10) 0.079(4) Uani 1 2 d S T P . .
H28 H 0.5834 0.2500 1.0882 0.095 Uiso 1 2 calc R U P . .
C29 C 0.6121(11) 0.2500 0.9437(10) 0.073(4) Uani 1 2 d S T P . .
H29 H 0.6903 0.2500 0.9726 0.088 Uiso 1 2 calc R U P . .
C30 C 0.9158(14) 0.3063(12) 0.1729(16) 0.097(6) Uani 0.5 1 d . . P . .
H30A H 0.9832 0.3384 0.2183 0.116 Uiso 0.5 1 calc R U P . .
H30B H 0.8663 0.3384 0.1084 0.116 Uiso 0.5 1 calc R U P . .
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'
Pd Pd -0.9988 1.0072 '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'
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 79.6(4) . . ?
C1 Pd1 Cl1 96.9(3) . . ?
N3 Pd1 Cl1 176.5(3) . . ?
C1 Pd1 Cl2 171.7(3) . . ?
N3 Pd1 Cl2 92.0(3) . . ?
Cl1 Pd1 Cl2 91.43(11) . . ?
C30 O1 C30 89.2(19) . 4_565 ?
C30 O1 C7 135.0(9) . . ?
C30 O1 C7 135.0(9) 4_565 . ?
C23 O2 C25 101.7(8) . . ?
C1 N1 C2 111.4(8) . . ?
C1 N1 C4 128.7(8) . . ?
C2 N1 C4 119.8(8) . . ?
C1 N2 C23 113.5(10) . . ?
C1 N2 C3 113.8(8) . . ?
C23 N2 C3 132.7(9) . . ?
C23 N3 C24 105.2(8) . . ?
C23 N3 Pd1 111.5(7) . . ?
C24 N3 Pd1 143.3(8) . . ?
N1 C1 N2 104.2(8) . . ?
N1 C1 Pd1 141.5(8) . . ?
N2 C1 Pd1 114.2(8) . . ?
C3 C2 N1 106.3(9) . . ?
C3 C2 C21 128.0(10) . . ?
N1 C2 C21 125.6(9) . . ?
C2 C3 N2 104.2(9) . . ?
C2 C3 C22 130.8(10) . . ?
N2 C3 C22 125.0(10) . . ?
C5 C4 C5 122.5(9) . 4_565 ?
C5 C4 N1 118.7(4) . . ?
C5 C4 N1 118.7(4) 4_565 . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 C8 119.9(6) . . ?
C4 C5 C8 121.7(6) . . ?
C5 C6 C7 121.2(7) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
O1 C7 C6 120.9(5) . 4_565 ?
O1 C7 C6 120.9(5) . . ?
C6 C7 C6 118.2(10) 4_565 . ?
C15 C8 C5 112.6(6) . . ?
C15 C8 C9 114.5(6) . . ?
C5 C8 C9 111.8(6) . . ?
C15 C8 H8 105.7 . . ?
C5 C8 H8 105.7 . . ?
C9 C8 H8 105.7 . . ?
C10 C9 C14 116.7(7) . . ?
C10 C9 C8 120.7(8) . . ?
C14 C9 C8 122.5(8) . . ?
C9 C10 C11 121.4(8) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 121.6(10) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 117.4(9) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 120.8(9) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 122.0(8) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C20 119.1(7) . . ?
C16 C15 C8 123.8(7) . . ?
C20 C15 C8 117.1(8) . . ?
C15 C16 C17 122.4(8) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 120.1(9) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 118.8(9) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 120.7(9) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 118.8(8) . . ?
C19 C20 H20 120.6 . . ?
C15 C20 H20 120.6 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C22 H22A 109.5 . . ?
C3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 O2 118.2(10) . . ?
N3 C23 N2 121.2(10) . . ?
O2 C23 N2 120.7(10) . . ?
C29 C24 C25 121.5(10) . . ?
C29 C24 N3 133.7(11) . . ?
C25 C24 N3 104.9(9) . . ?
C26 C25 O2 128.5(11) . . ?
C26 C25 C24 121.4(10) . . ?
O2 C25 C24 110.1(9) . . ?
C25 C26 C27 118.8(11) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 123.0(12) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 119.2(11) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C28 116.3(11) . . ?
C24 C29 H29 121.9 . . ?
C28 C29 H29 121.9 . . ?
O1 C30 C30 45.4(9) . 4_565 ?
O1 C30 H30A 119.0 . . ?
C30 C30 H30A 119.0 4_565 . ?
O1 C30 H30B 119.0 . . ?
C30 C30 H30B 119.0 4_565 . ?
H30A C30 H30B 116.5 . . ?
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
Pd1 C1 1.985(10) . ?
Pd1 N3 2.067(8) . ?
Pd1 Cl1 2.267(3) . ?
Pd1 Cl2 2.311(3) . ?
O1 C30 1.177(15) . ?
O1 C30 1.177(15) 4_565 ?
O1 C7 1.335(13) . ?
O2 C23 1.343(11) . ?
O2 C25 1.382(11) . ?
N1 C1 1.339(11) . ?
N1 C2 1.458(12) . ?
N1 C4 1.446(11) . ?
N2 C1 1.364(11) . ?
N2 C23 1.396(12) . ?
N2 C3 1.423(12) . ?
N3 C23 1.257(11) . ?
N3 C24 1.424(12) . ?
C2 C3 1.375(13) . ?
C2 C21 1.495(12) . ?
C3 C22 1.445(12) . ?
C4 C5 1.399(8) . ?
C4 C5 1.399(8) 4_565 ?
C5 C6 1.371(8) . ?
C5 C8 1.539(9) . ?
C6 C7 1.421(9) . ?
C6 H6 0.9300 . ?
C7 C6 1.421(9) 4_565 ?
C8 C15 1.537(10) . ?
C8 C9 1.540(9) . ?
C8 H8 0.9800 . ?
C9 C10 1.366(7) . ?
C9 C14 1.366(7) . ?
C10 C11 1.368(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.349(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.315(10) . ?
C15 C20 1.413(10) . ?
C16 C17 1.388(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C29 1.379(14) . ?
C24 C25 1.389(14) . ?
C25 C26 1.322(13) . ?
C26 C27 1.338(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.405(14) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C30 1.65(4) 4_565 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
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 N1 C1 N2 0.000(3) . . . . ?
C4 N1 C1 N2 180.000(3) . . . . ?
C2 N1 C1 Pd1 180.000(2) . . . . ?
C4 N1 C1 Pd1 0.000(3) . . . . ?
C23 N2 C1 N1 180.000(3) . . . . ?
C3 N2 C1 N1 0.000(3) . . . . ?
C23 N2 C1 Pd1 0.000(3) . . . . ?
C3 N2 C1 Pd1 180.000(1) . . . . ?
C1 N1 C2 C3 0.000(3) . . . . ?
C4 N1 C2 C3 180.000(2) . . . . ?
C1 N1 C2 C21 180.000(2) . . . . ?
C4 N1 C2 C21 0.000(2) . . . . ?
N1 C2 C3 N2 0.000(2) . . . . ?
C21 C2 C3 N2 180.000(3) . . . . ?
N1 C2 C3 C22 180.000(2) . . . . ?
C21 C2 C3 C22 0.000(3) . . . . ?
C1 N2 C3 C2 0.000(2) . . . . ?
C23 N2 C3 C2 180.000(3) . . . . ?
C1 N2 C3 C22 180.000(3) . . . . ?
C23 N2 C3 C22 0.000(4) . . . . ?
C1 N1 C4 C5 -88.3(7) . . . . ?
C2 N1 C4 C5 91.7(7) . . . . ?
C1 N1 C4 C5 88.3(7) . . . 4_565 ?
C2 N1 C4 C5 -91.7(7) . . . 4_565 ?
C5 C4 C5 C6 6.5(13) 4_565 . . . ?
N1 C4 C5 C6 -177.1(7) . . . . ?
C5 C4 C5 C8 -176.8(6) 4_565 . . . ?
N1 C4 C5 C8 -0.4(11) . . . . ?
C4 C5 C6 C7 -1.8(11) . . . . ?
C8 C5 C6 C7 -178.6(7) . . . . ?
C30 O1 C7 C6 174.9(16) . . . 4_565 ?
C30 O1 C7 C6 8(2) 4_565 . . 4_565 ?
C30 O1 C7 C6 -8(2) . . . . ?
C30 O1 C7 C6 -174.9(16) 4_565 . . . ?
C5 C6 C7 O1 -179.8(8) . . . . ?
C5 C6 C7 C6 -2.5(13) . . . 4_565 ?
C6 C5 C8 C15 90.7(7) . . . . ?
C4 C5 C8 C15 -86.0(8) . . . . ?
C6 C5 C8 C9 -39.9(9) . . . . ?
C4 C5 C8 C9 143.5(7) . . . . ?
C15 C8 C9 C10 148.2(7) . . . . ?
C5 C8 C9 C10 -82.3(8) . . . . ?
C15 C8 C9 C14 -34.1(10) . . . . ?
C5 C8 C9 C14 95.4(8) . . . . ?
C14 C9 C10 C11 0.3(11) . . . . ?
C8 C9 C10 C11 178.1(7) . . . . ?
C9 C10 C11 C12 -1.6(13) . . . . ?
C10 C11 C12 C13 2.2(13) . . . . ?
C11 C12 C13 C14 -1.7(14) . . . . ?
C10 C9 C14 C13 0.2(12) . . . . ?
C8 C9 C14 C13 -177.5(7) . . . . ?
C12 C13 C14 C9 0.5(14) . . . . ?
C5 C8 C15 C16 -45.1(9) . . . . ?
C9 C8 C15 C16 84.0(9) . . . . ?
C5 C8 C15 C20 132.9(7) . . . . ?
C9 C8 C15 C20 -97.9(7) . . . . ?
C20 C15 C16 C17 1.6(12) . . . . ?
C8 C15 C16 C17 179.6(7) . . . . ?
C15 C16 C17 C18 -2.2(13) . . . . ?
C16 C17 C18 C19 2.0(14) . . . . ?
C17 C18 C19 C20 -1.2(15) . . . . ?
C18 C19 C20 C15 0.6(13) . . . . ?
C16 C15 C20 C19 -0.8(12) . . . . ?
C8 C15 C20 C19 -178.9(7) . . . . ?
C24 N3 C23 O2 0.000(3) . . . . ?
Pd1 N3 C23 O2 180.000(2) . . . . ?
C24 N3 C23 N2 180.000(3) . . . . ?
Pd1 N3 C23 N2 0.000(4) . . . . ?
C25 O2 C23 N3 0.000(3) . . . . ?
C25 O2 C23 N2 180.000(3) . . . . ?
C1 N2 C23 N3 0.000(4) . . . . ?
C3 N2 C23 N3 180.000(4) . . . . ?
C1 N2 C23 O2 180.000(3) . . . . ?
C3 N2 C23 O2 0.000(5) . . . . ?
C23 N3 C24 C29 180.000(6) . . . . ?
Pd1 N3 C24 C29 0.000(8) . . . . ?
C23 N3 C24 C25 0.000(4) . . . . ?
Pd1 N3 C24 C25 180.000(6) . . . . ?
C23 O2 C25 C26 180.000(5) . . . . ?
C23 O2 C25 C24 0.000(4) . . . . ?
C29 C24 C25 C26 0.000(7) . . . . ?
N3 C24 C25 C26 180.000(5) . . . . ?
C29 C24 C25 O2 180.000(4) . . . . ?
N3 C24 C25 O2 0.000(4) . . . . ?
O2 C25 C26 C27 180.000(7) . . . . ?
C24 C25 C26 C27 0.000(7) . . . . ?
C25 C26 C27 C28 0.000(7) . . . . ?
C26 C27 C28 C29 0.000(8) . . . . ?
C25 C24 C29 C28 0.000(7) . . . . ?
N3 C24 C29 C28 180.000(7) . . . . ?
C27 C28 C29 C24 0.000(7) . . . . ?
C7 O1 C30 C30 -171(3) . . . 4_565 ?
