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#$Date: 2023-08-30 01:49:24 +0300 (Wed, 30 Aug 2023) $
#$Revision: 285895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713798.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_7713798
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 H37 Cl2 N3 O Pd'
_chemical_formula_weight         813.07
_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                 111.182(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6631(5)
_cell_length_b                   14.5864(5)
_cell_length_c                   12.9729(5)
_cell_measurement_reflns_used    3853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9410
_cell_measurement_theta_min      1.9340
_cell_volume                     2234.32(16)
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.930
_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  0.0214
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9593
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.414
_diffrn_reflns_theta_min         1.725
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0591P)²+0.5920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4092
_reflns_number_total             4920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02255b2.cif
_cod_data_source_block           B126_a
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7713798
_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 0.27845(2) 0.7500 0.31120(2) 0.04122(11) Uani 1 2 d S T P . .
Cl1 Cl 0.13474(9) 0.7500 0.37647(9) 0.0611(3) Uani 1 2 d S T P . .
Cl2 Cl 0.15213(11) 0.7500 0.12911(10) 0.0906(5) Uani 1 2 d S T P . .
O1 O 0.6046(2) 0.7500 0.3256(2) 0.0486(7) Uani 1 2 d S T P . .
N1 N 0.4243(2) 0.7500 0.5679(2) 0.0336(6) Uani 1 2 d S T P . .
C1 C 0.4028(3) 0.7500 0.4589(3) 0.0346(7) Uani 1 2 d S T P . .
N2 N 0.5094(2) 0.7500 0.4521(2) 0.0368(6) Uani 1 2 d S T P . .
C2 C 0.5426(3) 0.7500 0.6294(3) 0.0351(7) Uani 1 2 d S T P . .
N3 N 0.4154(3) 0.7500 0.2629(2) 0.0421(7) Uani 1 2 d S T P . .
C3 C 0.5963(3) 0.7500 0.5570(3) 0.0381(8) Uani 1 2 d S T P . .
C4 C 0.3413(3) 0.7500 0.6203(3) 0.0328(7) Uani 1 2 d S T P . .
C5 C 0.3025(2) 0.66631(17) 0.64470(19) 0.0362(5) Uani 1 1 d . . . . .
C6 C 0.2263(2) 0.66797(18) 0.6995(2) 0.0421(6) Uani 1 1 d . . . . .
H6 H 0.1998 0.6130 0.7173 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1891(3) 0.7500 0.7279(3) 0.0433(9) Uani 1 2 d S T P . .
C9 C 0.3427(2) 0.57515(17) 0.6124(2) 0.0430(6) Uani 1 1 d . . . . .
H9 H 0.3612 0.5883 0.5468 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1124(4) 0.7500 0.7874(4) 0.0631(12) Uani 1 2 d S T P . .
H8A H 0.1154 0.6916 0.8224 0.076 Uiso 0.5 1 calc R U P . .
H8B H 0.0367 0.7612 0.7368 0.076 Uiso 0.5 1 calc R U P . .
H8C H 0.1340 0.7973 0.8426 0.076 Uiso 0.5 1 calc R U P . .
C10 C 0.2475(2) 0.50350(18) 0.5759(3) 0.0489(7) Uani 1 1 d . . . . .
C11 C 0.2305(3) 0.4399(2) 0.6479(3) 0.0663(9) Uani 1 1 d . . . . .
H11 H 0.2802 0.4378 0.7210 0.080 Uiso 1 1 calc R U . . .
C12 C 0.1395(3) 0.3793(2) 0.6115(4) 0.0807(11) Uani 1 1 d . . . . .
H12 H 0.1282 0.3375 0.6607 0.097 Uiso 1 1 calc R U . . .
C13 C 0.0672(3) 0.3808(3) 0.5045(4) 0.0812(12) Uani 1 1 d . . . . .
H13 H 0.0067 0.3400 0.4805 0.097 Uiso 1 1 calc R U . . .
C14 C 0.0834(3) 0.4421(3) 0.4329(4) 0.0771(11) Uani 1 1 d . . . . .
H14 H 0.0342 0.4427 0.3595 0.092 Uiso 1 1 calc R U . . .
C15 C 0.1721(3) 0.5037(2) 0.4677(3) 0.0613(8) Uani 1 1 d . . . . .
H15 H 0.1813 0.5459 0.4178 0.074 Uiso 1 1 calc R U . . .
C16 C 0.4517(2) 0.54175(18) 0.6998(3) 0.0495(7) Uani 1 1 d . . . . .
C17 C 0.5398(3) 0.5113(2) 0.6685(3) 0.0680(9) Uani 1 1 d . . . . .
H17 H 0.5303 0.5115 0.5940 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6405(3) 0.4809(3) 0.7446(4) 0.0874(12) Uani 1 1 d . . . . .
H18 H 0.6978 0.4609 0.7211 0.105 Uiso 1 1 calc R U . . .
C19 C 0.6569(3) 0.4800(3) 0.8543(4) 0.0884(13) Uani 1 1 d . . . . .
H19 H 0.7248 0.4590 0.9059 0.106 Uiso 1 1 calc R U . . .
C20 C 0.5714(3) 0.5105(3) 0.8877(3) 0.0815(11) Uani 1 1 d . . . . .
H20 H 0.5819 0.5105 0.9625 0.098 Uiso 1 1 calc R U . . .
C21 C 0.4701(3) 0.5411(2) 0.8110(3) 0.0614(8) Uani 1 1 d . . . . .
H21 H 0.4134 0.5616 0.8351 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5920(3) 0.7500 0.7527(3) 0.0444(9) Uani 1 2 d S T P . .
H22A H 0.6078 0.8119 0.7790 0.067 Uiso 0.5 1 calc R U P . .
H22B H 0.6610 0.7151 0.7771 0.067 Uiso 0.5 1 calc R U P . .
H22C H 0.5391 0.7230 0.7813 0.067 Uiso 0.5 1 calc R U P . .
C23 C 0.7181(3) 0.7500 0.5738(4) 0.0604(12) Uani 1 2 d S T P . .
H23A H 0.7318 0.7930 0.5239 0.091 Uiso 0.5 1 calc R U P . .
H23B H 0.7402 0.6897 0.5597 0.091 Uiso 0.5 1 calc R U P . .
H23C H 0.7614 0.7673 0.6486 0.091 Uiso 0.5 1 calc R U P . .
C24 C 0.5092(3) 0.7500 0.3460(3) 0.0376(8) Uani 1 2 d S T P . .
C25 C 0.4489(4) 0.7500 0.1705(3) 0.0457(9) Uani 1 2 d S T P . .
C26 C 0.5655(4) 0.7500 0.2101(3) 0.0498(10) Uani 1 2 d S T P . .
C27 C 0.6290(4) 0.7500 0.1447(4) 0.0751(15) Uani 1 2 d S T P . .
H27 H 0.7078 0.7500 0.1739 0.090 Uiso 1 2 calc R U P . .
C28 C 0.5682(5) 0.7500 0.0320(4) 0.0827(17) Uani 1 2 d S T P . .
H28 H 0.6074 0.7500 -0.0164 0.099 Uiso 1 2 calc R U P . .
C29 C 0.4523(5) 0.7500 -0.0105(4) 0.0709(14) Uani 1 2 d S T P . .
H29 H 0.4155 0.7500 -0.0868 0.085 Uiso 1 2 calc R U P . .
C30 C 0.3874(4) 0.7500 0.0562(3) 0.0616(12) Uani 1 2 d S T P . .
H30 H 0.3087 0.7500 0.0271 0.074 Uiso 1 2 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 80.31(13) . . ?
C1 Pd1 Cl1 95.91(10) . . ?
N3 Pd1 Cl1 176.22(9) . . ?
C1 Pd1 Cl2 172.42(10) . . ?
N3 Pd1 Cl2 92.11(9) . . ?
Cl1 Pd1 Cl2 91.67(5) . . ?
C24 O1 C26 102.6(3) . . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 C4 126.3(3) . . ?
C2 N1 C4 122.4(3) . . ?
N1 C1 N2 103.7(3) . . ?
N1 C1 Pd1 143.4(3) . . ?
N2 C1 Pd1 112.9(2) . . ?
C24 N2 C1 114.5(3) . . ?
C24 N2 C3 133.3(3) . . ?
C1 N2 C3 112.2(3) . . ?
C3 C2 N1 107.8(3) . . ?
C3 C2 C22 128.8(3) . . ?
N1 C2 C22 123.4(3) . . ?
C24 N3 C25 104.1(3) . . ?
C24 N3 Pd1 111.8(2) . . ?
C25 N3 Pd1 144.1(3) . . ?
C2 C3 N2 105.0(3) . . ?
C2 C3 C23 131.4(3) . . ?
N2 C3 C23 123.6(3) . . ?
C5 C4 C5 122.2(3) 4_575 . ?
C5 C4 N1 118.88(14) 4_575 . ?
C5 C4 N1 118.88(14) . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 C9 121.0(2) . . ?
C4 C5 C9 121.2(2) . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C6 119.7(3) 4_575 . ?
C6 C7 C8 120.17(16) 4_575 . ?
C6 C7 C8 120.17(16) . . ?
C16 C9 C5 112.1(2) . . ?
C16 C9 C10 114.4(2) . . ?
C5 C9 C10 111.9(2) . . ?
C16 C9 H9 105.9 . . ?
C5 C9 H9 105.9 . . ?
C10 C9 H9 105.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C10 C11 117.8(3) . . ?
C15 C10 C9 119.2(3) . . ?
C11 C10 C9 122.9(3) . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C21 C16 C17 117.0(3) . . ?
C21 C16 C9 123.4(3) . . ?
C17 C16 C9 119.6(3) . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 121.2(3) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 O1 117.7(3) . . ?
N3 C24 N2 120.5(3) . . ?
O1 C24 N2 121.8(3) . . ?
C26 C25 C30 120.4(4) . . ?
C26 C25 N3 107.1(3) . . ?
C30 C25 N3 132.5(4) . . ?
C27 C26 C25 124.2(4) . . ?
C27 C26 O1 127.3(4) . . ?
C25 C26 O1 108.5(3) . . ?
C26 C27 C28 115.4(5) . . ?
C26 C27 H27 122.3 . . ?
C28 C27 H27 122.3 . . ?
C29 C28 C27 122.1(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 122.5(4) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C25 115.4(4) . . ?
C29 C30 H30 122.3 . . ?
C25 C30 H30 122.3 . . ?
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 1.993(3) . ?
Pd1 N3 2.047(3) . ?
Pd1 Cl1 2.2675(11) . ?
Pd1 Cl2 2.3256(12) . ?
O1 C24 1.327(4) . ?
O1 C26 1.398(4) . ?
N1 C1 1.340(4) . ?
N1 C2 1.420(4) . ?
N1 C4 1.444(4) . ?
C1 N2 1.384(4) . ?
N2 C24 1.375(4) . ?
N2 C3 1.407(4) . ?
C2 C3 1.345(5) . ?
C2 C22 1.492(5) . ?
N3 C24 1.283(5) . ?
N3 C25 1.409(5) . ?
C3 C23 1.477(5) . ?
C4 C5 1.394(3) 4_575 ?
C4 C5 1.394(3) . ?
C5 C6 1.390(3) . ?
C5 C9 1.535(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9300 . ?
C7 C6 1.384(3) 4_575 ?
C7 C8 1.442(5) . ?
C9 C16 1.515(4) . ?
C9 C10 1.536(4) . ?
C9 H9 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C15 1.383(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.393(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.358(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.376(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.374(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.376(6) . ?
C25 C30 1.403(5) . ?
C26 C27 1.364(6) . ?
C27 C28 1.385(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
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(1) . . . . ?
C4 N1 C1 N2 180.000(1) . . . . ?
C2 N1 C1 Pd1 180.000(1) . . . . ?
C4 N1 C1 Pd1 0.000(2) . . . . ?
N1 C1 N2 C24 180.000(1) . . . . ?
Pd1 C1 N2 C24 0.000(1) . . . . ?
N1 C1 N2 C3 0.000(1) . . . . ?
Pd1 C1 N2 C3 180.000(1) . . . . ?
C1 N1 C2 C3 0.000(1) . . . . ?
C4 N1 C2 C3 180.000(1) . . . . ?
C1 N1 C2 C22 180.000(1) . . . . ?
C4 N1 C2 C22 0.000(1) . . . . ?
N1 C2 C3 N2 0.000(1) . . . . ?
C22 C2 C3 N2 180.000(1) . . . . ?
N1 C2 C3 C23 180.000(1) . . . . ?
C22 C2 C3 C23 0.000(2) . . . . ?
C24 N2 C3 C2 180.000(1) . . . . ?
C1 N2 C3 C2 0.000(1) . . . . ?
C24 N2 C3 C23 0.000(1) . . . . ?
C1 N2 C3 C23 180.000(1) . . . . ?
C1 N1 C4 C5 -90.0(3) . . . 4_575 ?
C2 N1 C4 C5 90.0(3) . . . 4_575 ?
C1 N1 C4 C5 90.0(3) . . . . ?
C2 N1 C4 C5 -90.0(3) . . . . ?
C5 C4 C5 C6 -2.8(5) 4_575 . . . ?
N1 C4 C5 C6 177.2(3) . . . . ?
C5 C4 C5 C9 177.3(2) 4_575 . . . ?
N1 C4 C5 C9 -2.6(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C9 C5 C6 C7 -179.5(3) . . . . ?
C5 C6 C7 C6 1.4(5) . . . 4_575 ?
C5 C6 C7 C8 -178.3(3) . . . . ?
C6 C5 C9 C16 -93.0(3) . . . . ?
C4 C5 C9 C16 86.8(3) . . . . ?
C6 C5 C9 C10 37.0(3) . . . . ?
C4 C5 C9 C10 -143.1(3) . . . . ?
C16 C9 C10 C15 -147.0(3) . . . . ?
C5 C9 C10 C15 84.2(3) . . . . ?
C16 C9 C10 C11 35.5(4) . . . . ?
C5 C9 C10 C11 -93.4(3) . . . . ?
C15 C10 C11 C12 -0.6(5) . . . . ?
C9 C10 C11 C12 177.0(3) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C10 1.0(5) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
C9 C10 C15 C14 -178.0(3) . . . . ?
C5 C9 C16 C21 45.7(4) . . . . ?
C10 C9 C16 C21 -83.0(3) . . . . ?
C5 C9 C16 C17 -133.1(3) . . . . ?
C10 C9 C16 C17 98.1(3) . . . . ?
C21 C16 C17 C18 0.6(5) . . . . ?
C9 C16 C17 C18 179.6(3) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C17 C16 C21 C20 -0.7(5) . . . . ?
C9 C16 C21 C20 -179.5(3) . . . . ?
C19 C20 C21 C16 0.1(6) . . . . ?
C25 N3 C24 O1 0.000(1) . . . . ?
Pd1 N3 C24 O1 180.000(0) . . . . ?
C25 N3 C24 N2 180.000(1) . . . . ?
Pd1 N3 C24 N2 0.000(1) . . . . ?
C26 O1 C24 N3 0.000(1) . . . . ?
C26 O1 C24 N2 180.000(1) . . . . ?
C1 N2 C24 N3 0.000(1) . . . . ?
C3 N2 C24 N3 180.000(1) . . . . ?
C1 N2 C24 O1 180.000(1) . . . . ?
C3 N2 C24 O1 0.000(1) . . . . ?
C24 N3 C25 C26 0.000(1) . . . . ?
Pd1 N3 C25 C26 180.000(1) . . . . ?
C24 N3 C25 C30 180.000(0) . . . . ?
Pd1 N3 C25 C30 0.000(1) . . . . ?
C30 C25 C26 C27 0.000(1) . . . . ?
N3 C25 C26 C27 180.000(1) . . . . ?
C30 C25 C26 O1 180.000(0) . . . . ?
N3 C25 C26 O1 0.000(1) . . . . ?
C24 O1 C26 C27 180.000(1) . . . . ?
C24 O1 C26 C25 0.000(0) . . . . ?
C25 C26 C27 C28 0.000(1) . . . . ?
O1 C26 C27 C28 180.000(1) . . . . ?
C26 C27 C28 C29 0.000(1) . . . . ?
C27 C28 C29 C30 0.000(1) . . . . ?
C28 C29 C30 C25 0.000(0) . . . . ?
C26 C25 C30 C29 0.000(0) . . . . ?
N3 C25 C30 C29 180.000(1) . . . . ?
