#------------------------------------------------------------------------------
#$Date: 2023-09-14 04:03:54 +0300 (Thu, 14 Sep 2023) $
#$Revision: 286335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247388.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_7247388
loop_
_publ_author_name
'Lee, Ming-Yi'
'Liao, Chih-Hsiang'
'Hung, Hsiu-Yu'
'Lee, Jhen-Yi'
'Lee, Hon Man'
_publ_section_title
;
 Nitron-derivative-based palladium carbene complexes: structural
 characterization, theoretical calculations, and catalytic applications in
 the Mizoroki--Heck coupling reaction
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              27434
_journal_page_last               27445
_journal_paper_doi               10.1039/D3RA05016E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C44 H34 N8 O3 Pd, H2 O'
_chemical_formula_sum            'C44 H36 N8 O4 Pd'
_chemical_formula_weight         847.21
_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   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-06-29 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                109.954(2)
_cell_angle_beta                 97.699(2)
_cell_angle_gamma                95.951(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1350(4)
_cell_length_b                   12.5937(5)
_cell_length_c                   16.0612(6)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.3
_cell_volume                     1884.85(13)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33124
_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         26.998
_diffrn_reflns_theta_min         1.743
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         4.082
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0449
_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)+(0.0621P)²+2.5663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7259
_reflns_number_total             8216
_reflns_threshold_expression     I>2σ
_cod_data_source_file            d3ra05016e2.cif
_cod_data_source_block           myl01
_cod_database_code               7247388
_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   0.898
_shelx_estimated_absorpt_t_max   0.922
_shelxl_version_number           2014-3
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
C1 C 0.6147(3) 0.5789(2) 0.69796(19) 0.0233(6) Uani 1 1 d . . . . .
C2 C 0.4225(3) 0.4652(2) 0.6910(2) 0.0245(6) Uani 1 1 d . . . . .
C3 C 0.3974(3) 0.6235(2) 0.6321(2) 0.0243(6) Uani 1 1 d . . . . .
C4 C 0.3431(3) 0.5750(3) 0.5415(2) 0.0323(7) Uani 1 1 d . . . . .
H4 H 0.3610 0.5022 0.5061 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2621(4) 0.6341(3) 0.5029(3) 0.0432(9) Uani 1 1 d . . . . .
H5 H 0.2220 0.6010 0.4410 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2396(3) 0.7408(3) 0.5544(3) 0.0442(9) Uani 1 1 d . . . . .
H6 H 0.1834 0.7807 0.5276 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2975(4) 0.7903(3) 0.6440(3) 0.0412(9) Uani 1 1 d . . . . .
H7 H 0.2840 0.8651 0.6781 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3765(3) 0.7304(3) 0.6851(2) 0.0288(6) Uani 1 1 d . . . . .
H8 H 0.4144 0.7624 0.7475 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7597(3) 0.4736(3) 0.7682(2) 0.0284(6) Uani 1 1 d . . . . .
C10 C 0.7782(4) 0.3619(3) 0.7509(3) 0.0461(9) Uani 1 1 d . . . . .
H10 H 0.7108 0.3003 0.7121 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8979(4) 0.3412(3) 0.7915(3) 0.0578(12) Uani 1 1 d . . . . .
H11 H 0.9120 0.2646 0.7811 0.069 Uiso 1 1 calc R U . . .
C12 C 0.9949(4) 0.4297(4) 0.8460(3) 0.0536(11) Uani 1 1 d . . . . .
H12 H 1.0772 0.4145 0.8721 0.064 Uiso 1 1 calc R U . . .
C13 C 0.9749(4) 0.5413(4) 0.8636(3) 0.0516(10) Uani 1 1 d . . . . .
H13 H 1.0423 0.6027 0.9027 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8560(3) 0.5638(3) 0.8239(3) 0.0388(8) Uani 1 1 d . . . . .
H14 H 0.8415 0.6404 0.8351 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2289(3) 0.3195(3) 0.6755(2) 0.0290(6) Uani 1 1 d . . . . .
C16 C 0.1097(3) 0.2644(3) 0.6160(3) 0.0409(8) Uani 1 1 d . . . . .
H16 H 0.0707 0.2977 0.5757 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0475(4) 0.1612(3) 0.6153(3) 0.0558(11) Uani 1 1 d . . . . .
H17 H -0.0333 0.1228 0.5736 0.067 Uiso 1 1 calc R U . . .
C18 C 0.1026(4) 0.1131(3) 0.6755(3) 0.0541(11) Uani 1 1 d . . . . .
H18 H 0.0595 0.0425 0.6756 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2192(4) 0.1688(3) 0.7343(3) 0.0466(9) Uani 1 1 d . . . . .
H19 H 0.2573 0.1360 0.7752 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2840(4) 0.2729(3) 0.7357(2) 0.0375(7) Uani 1 1 d . . . . .
H20 H 0.3648 0.3111 0.7774 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6922(3) 0.8514(2) 0.7554(2) 0.0260(6) Uani 1 1 d . . . . .
C22 C 0.6701(3) 1.0133(3) 0.8642(2) 0.0337(7) Uani 1 1 d . . . . .
C23 C 0.6452(3) 0.9296(3) 0.6343(2) 0.0294(6) Uani 1 1 d . . . . .
C24 C 0.6897(4) 1.0284(3) 0.6206(3) 0.0414(8) Uani 1 1 d . . . . .
H24 H 0.7254 1.0973 0.6701 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6813(4) 1.0250(4) 0.5328(3) 0.0534(11) Uani 1 1 d . . . . .
H25 H 0.7112 1.0927 0.5224 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6311(4) 0.9266(4) 0.4610(3) 0.0490(10) Uani 1 1 d . . . . .
H26 H 0.6263 0.9259 0.4014 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5876(4) 0.8286(3) 0.4755(2) 0.0410(8) Uani 1 1 d . . . . .
H27 H 0.5525 0.7600 0.4256 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5946(3) 0.8291(3) 0.5625(2) 0.0317(7) Uani 1 1 d . . . . .
H28 H 0.5649 0.7612 0.5725 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7492(3) 0.8554(3) 0.9119(2) 0.0317(7) Uani 1 1 d . . . . .
C30 C 0.6595(4) 0.7927(4) 0.9403(3) 0.0504(10) Uani 1 1 d . . . . .
H30 H 0.5659 0.7792 0.9164 0.060 Uiso 1 1 calc R U . . .
C31 C 0.7078(5) 0.7496(4) 1.0044(4) 0.0660(13) Uani 1 1 d . . . . .
H31 H 0.6470 0.7056 1.0248 0.079 Uiso 1 1 calc R U . . .
C32 C 0.8436(6) 0.7699(4) 1.0390(3) 0.0634(13) Uani 1 1 d . . . . .
H32 H 0.8760 0.7410 1.0841 0.076 Uiso 1 1 calc R U . . .
C33 C 0.9327(4) 0.8318(4) 1.0086(3) 0.0507(10) Uani 1 1 d . . . . .
H33 H 1.0265 0.8447 1.0320 0.061 Uiso 1 1 calc R U . . .
C34 C 0.8859(3) 0.8751(3) 0.9443(2) 0.0358(7) Uani 1 1 d . . . . .
H34 H 0.9466 0.9177 0.9227 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6645(3) 1.2043(3) 0.9765(2) 0.0383(8) Uani 1 1 d . . . . .
C36 C 0.6941(4) 1.2678(3) 1.0681(2) 0.0436(9) Uani 1 1 d . . . . .
H36 H 0.7209 1.2323 1.1097 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6846(4) 1.3830(4) 1.0986(3) 0.0545(11) Uani 1 1 d . . . . .
H37 H 0.7028 1.4255 1.1615 0.065 Uiso 1 1 calc R U . . .
C38 C 0.6495(4) 1.4369(3) 1.0404(3) 0.0519(10) Uani 1 1 d . . . . .
H38 H 0.6435 1.5162 1.0626 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6231(5) 1.3761(4) 0.9499(3) 0.0576(11) Uani 1 1 d . . . . .
H39 H 0.6011 1.4139 0.9091 0.069 Uiso 1 1 calc R U . . .
C40 C 0.6283(4) 1.2572(3) 0.9163(3) 0.0475(9) Uani 1 1 d . . . . .
H40 H 0.6072 1.2145 0.8534 0.057 Uiso 1 1 calc R U . . .
C41 C 0.9194(3) 0.7708(3) 0.6457(2) 0.0282(6) Uani 1 1 d . . . . .
H41 H 0.9078 0.8175 0.6067 0.034 Uiso 1 1 calc R U . . .
C42 C 0.9084(3) 0.6484(3) 0.6071(2) 0.0302(6) Uani 1 1 d . . . . .
H42 H 0.8843 0.6070 0.5404 0.036 Uiso 1 1 calc R U . . .
C43 C 1.0225(3) 0.8094(3) 0.7257(2) 0.0318(7) Uani 1 1 d . . . . .
C44 C 1.0118(3) 0.6168(3) 0.6611(2) 0.0338(7) Uani 1 1 d . . . . .
N1 N 0.6346(2) 0.4957(2) 0.72981(17) 0.0243(5) Uani 1 1 d . . . . .
N2 N 0.4759(2) 0.5594(2) 0.67335(16) 0.0227(5) Uani 1 1 d . . . . .
N3 N 0.5182(2) 0.4239(2) 0.72744(18) 0.0275(5) Uani 1 1 d . . . . .
N4 N 0.2890(2) 0.4240(2) 0.67098(18) 0.0279(5) Uani 1 1 d . . . . .
H4A H 0.2345 0.4655 0.6536 0.033 Uiso 1 1 calc R U . . .
N5 N 0.6993(3) 0.9031(2) 0.84565(17) 0.0298(6) Uani 1 1 d . . . . .
N6 N 0.6563(3) 0.9321(2) 0.72448(18) 0.0279(5) Uani 1 1 d . . . . .
N7 N 0.6410(3) 1.0337(2) 0.79035(19) 0.0348(6) Uani 1 1 d . . . . .
N8 N 0.6742(3) 1.0865(3) 0.94974(19) 0.0397(7) Uani 1 1 d . . . . .
H8A H 0.6837 1.0577 0.9926 0.048 Uiso 1 1 calc R U . . .
O1 O 1.0700(3) 0.9050(2) 0.77903(18) 0.0452(6) Uani 1 1 d . . . . .
O2 O 1.0710(2) 0.7152(2) 0.73752(16) 0.0363(5) Uani 1 1 d . . . . .
O3 O 1.0548(3) 0.5292(2) 0.6511(2) 0.0495(7) Uani 1 1 d . . . . .
O4 O 0.3235(4) 0.9661(3) 0.8870(2) 0.0651(9) Uani 1 1 d G . . . .
H4B H 0.2401 0.9454 0.8589 0.098 Uiso 1 1 d G U . . .
H4C H 0.3419 1.0382 0.8945 0.098 Uiso 1 1 d G U . . .
Pd1 Pd 0.75497(2) 0.70283(2) 0.68648(2) 0.02368(8) Uani 1 1 d . . . . .
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'
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
N1 C1 N2 101.5(2) . . ?
N1 C1 Pd1 129.3(2) . . ?
N2 C1 Pd1 129.2(2) . . ?
N3 C2 N4 126.6(3) . . ?
N3 C2 N2 110.7(3) . . ?
N4 C2 N2 122.7(3) . . ?
C8 C3 C4 122.2(3) . . ?
C8 C3 N2 118.8(3) . . ?
C4 C3 N2 119.0(3) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 117.9(3) . . ?
C3 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C14 C9 C10 121.6(3) . . ?
C14 C9 N1 119.5(3) . . ?
C10 C9 N1 118.9(3) . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 119.0(3) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C20 C15 C16 120.1(3) . . ?
C20 C15 N4 122.9(3) . . ?
C16 C15 N4 117.0(3) . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 119.0(3) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N6 C21 N5 102.2(2) . . ?
N6 C21 Pd1 127.7(2) . . ?
N5 C21 Pd1 129.1(2) . . ?
N7 C22 N8 127.0(3) . . ?
N7 C22 N5 110.8(3) . . ?
N8 C22 N5 122.2(3) . . ?
C24 C23 C28 121.0(3) . . ?
C24 C23 N6 118.6(3) . . ?
C28 C23 N6 120.4(3) . . ?
C23 C24 C25 118.4(4) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 119.1(3) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C34 122.2(3) . . ?
C30 C29 N5 119.1(3) . . ?
C34 C29 N5 118.8(3) . . ?
C29 C30 C31 118.6(4) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 118.6(3) . . ?
C33 C34 H34 120.7 . . ?
C29 C34 H34 120.7 . . ?
C40 C35 C36 119.7(4) . . ?
C40 C35 N8 123.2(3) . . ?
C36 C35 N8 117.1(3) . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 121.5(4) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 119.4(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C40 120.6(4) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 118.9(4) . . ?
C35 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C42 C41 C43 107.0(3) . . ?
C42 C41 Pd1 73.37(18) . . ?
C43 C41 Pd1 103.1(2) . . ?
C42 C41 H41 121.0 . . ?
C43 C41 H41 121.0 . . ?
Pd1 C41 H41 121.0 . . ?
C41 C42 C44 106.6(3) . . ?
C41 C42 Pd1 67.06(17) . . ?
C44 C42 Pd1 107.9(2) . . ?
C41 C42 H42 121.0 . . ?
C44 C42 H42 121.0 . . ?
Pd1 C42 H42 121.0 . . ?
O1 C43 O2 119.4(3) . . ?
O1 C43 C41 131.4(3) . . ?
O2 C43 C41 109.2(3) . . ?
O3 C44 O2 118.9(3) . . ?
O3 C44 C42 132.7(4) . . ?
O2 C44 C42 108.4(3) . . ?
C1 N1 N3 115.6(2) . . ?
C1 N1 C9 127.9(3) . . ?
N3 N1 C9 116.5(2) . . ?
C1 N2 C2 109.6(2) . . ?
C1 N2 C3 125.9(2) . . ?
C2 N2 C3 124.5(2) . . ?
C2 N3 N1 102.5(2) . . ?
C2 N4 C15 125.8(3) . . ?
C2 N4 H4A 117.1 . . ?
C15 N4 H4A 117.1 . . ?
C21 N5 C22 109.3(3) . . ?
C21 N5 C29 124.3(3) . . ?
C22 N5 C29 125.8(3) . . ?
C21 N6 N7 115.0(3) . . ?
C21 N6 C23 127.4(3) . . ?
N7 N6 C23 117.3(2) . . ?
C22 N7 N6 102.6(3) . . ?
C22 N8 C35 126.4(3) . . ?
C22 N8 H8A 116.8 . . ?
C35 N8 H8A 116.8 . . ?
C43 O2 C44 108.0(2) . . ?
H4B O4 H4C 104.5 . . ?
C21 Pd1 C1 102.86(11) . . ?
C21 Pd1 C41 98.96(12) . . ?
C1 Pd1 C41 158.15(11) . . ?
C21 Pd1 C42 138.46(12) . . ?
C1 Pd1 C42 118.59(11) . . ?
C41 Pd1 C42 39.57(12) . . ?
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
C1 N1 1.335(4) . ?
C1 N2 1.381(4) . ?
C1 Pd1 2.073(3) . ?
C2 N3 1.310(4) . ?
C2 N4 1.352(4) . ?
C2 N2 1.385(4) . ?
C3 C8 1.381(4) . ?
C3 C4 1.379(4) . ?
C3 N2 1.443(4) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.373(5) . ?
C9 C10 1.376(4) . ?
C9 N1 1.430(4) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.361(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.378(5) . ?
C15 C16 1.386(5) . ?
C15 N4 1.420(4) . ?
C16 C17 1.380(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.362(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N6 1.336(4) . ?
C21 N5 1.359(4) . ?
C21 Pd1 2.038(3) . ?
C22 N7 1.300(5) . ?
C22 N8 1.361(4) . ?
C22 N5 1.389(4) . ?
C23 C24 1.377(5) . ?
C23 C28 1.380(5) . ?
C23 N6 1.427(4) . ?
C24 C25 1.387(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.364(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.365(5) . ?
C29 C34 1.378(5) . ?
C29 N5 1.451(4) . ?
C30 C31 1.376(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.382(6) . ?
C35 C36 1.386(5) . ?
C35 N8 1.415(5) . ?
C36 C37 1.383(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.361(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.418(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.437(4) . ?
C41 C43 1.444(5) . ?
C41 Pd1 2.078(3) . ?
C41 H41 1.0000 . ?
C42 C44 1.445(4) . ?
C42 Pd1 2.162(3) . ?
C42 H42 1.0000 . ?
C43 O1 1.217(4) . ?
C43 O2 1.391(4) . ?
C44 O3 1.196(4) . ?
C44 O2 1.419(4) . ?
N1 N3 1.398(3) . ?
N4 H4A 0.8800 . ?
N6 N7 1.394(3) . ?
N8 H8A 0.8800 . ?
O4 H4B 0.8700 . ?
O4 H4C 0.8699 . ?
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
C8 C3 C4 C5 -1.7(5) . . . . ?
N2 C3 C4 C5 176.7(3) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C5 C6 C7 C8 -2.4(5) . . . . ?
C4 C3 C8 C7 -0.3(4) . . . . ?
N2 C3 C8 C7 -178.7(3) . . . . ?
C6 C7 C8 C3 2.3(5) . . . . ?
C14 C9 C10 C11 0.2(6) . . . . ?
N1 C9 C10 C11 -177.4(4) . . . . ?
C9 C10 C11 C12 -1.0(7) . . . . ?
C10 C11 C12 C13 1.6(8) . . . . ?
C11 C12 C13 C14 -1.4(8) . . . . ?
C10 C9 C14 C13 0.0(6) . . . . ?
N1 C9 C14 C13 177.5(4) . . . . ?
C12 C13 C14 C9 0.6(7) . . . . ?
C20 C15 C16 C17 -1.6(6) . . . . ?
N4 C15 C16 C17 178.5(4) . . . . ?
C15 C16 C17 C18 1.3(7) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C16 C15 C20 C19 1.3(5) . . . . ?
N4 C15 C20 C19 -178.9(3) . . . . ?
C18 C19 C20 C15 -0.6(6) . . . . ?
C28 C23 C24 C25 0.6(5) . . . . ?
N6 C23 C24 C25 178.7(3) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C24 C23 C28 C27 -0.6(5) . . . . ?
N6 C23 C28 C27 -178.6(3) . . . . ?
C26 C27 C28 C23 0.3(5) . . . . ?
C34 C29 C30 C31 1.0(6) . . . . ?
N5 C29 C30 C31 -178.9(4) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C30 C31 C32 C33 -1.2(8) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C32 C33 C34 C29 0.2(6) . . . . ?
C30 C29 C34 C33 -1.2(6) . . . . ?
N5 C29 C34 C33 178.6(3) . . . . ?
C40 C35 C36 C37 1.3(6) . . . . ?
N8 C35 C36 C37 -179.0(3) . . . . ?
C35 C36 C37 C38 -1.6(6) . . . . ?
C36 C37 C38 C39 0.0(7) . . . . ?
C37 C38 C39 C40 1.7(7) . . . . ?
C36 C35 C40 C39 0.4(6) . . . . ?
N8 C35 C40 C39 -179.3(4) . . . . ?
C38 C39 C40 C35 -1.9(7) . . . . ?
C43 C41 C42 C44 -3.9(3) . . . . ?
Pd1 C41 C42 C44 -102.8(2) . . . . ?
C43 C41 C42 Pd1 99.0(2) . . . . ?
C42 C41 C43 O1 177.6(3) . . . . ?
Pd1 C41 C43 O1 -106.1(4) . . . . ?
C42 C41 C43 O2 -1.5(3) . . . . ?
Pd1 C41 C43 O2 74.9(3) . . . . ?
C41 C42 C44 O3 -169.5(4) . . . . ?
Pd1 C42 C44 O3 119.8(4) . . . . ?
C41 C42 C44 O2 7.8(3) . . . . ?
Pd1 C42 C44 O2 -62.9(3) . . . . ?
N2 C1 N1 N3 0.0(3) . . . . ?
Pd1 C1 N1 N3 -179.1(2) . . . . ?
N2 C1 N1 C9 -178.0(3) . . . . ?
Pd1 C1 N1 C9 2.9(4) . . . . ?
C14 C9 N1 C1 39.3(5) . . . . ?
C10 C9 N1 C1 -143.1(4) . . . . ?
C14 C9 N1 N3 -138.7(3) . . . . ?
C10 C9 N1 N3 38.9(4) . . . . ?
N1 C1 N2 C2 -0.8(3) . . . . ?
Pd1 C1 N2 C2 178.3(2) . . . . ?
N1 C1 N2 C3 -178.4(3) . . . . ?
Pd1 C1 N2 C3 0.7(4) . . . . ?
N3 C2 N2 C1 1.4(3) . . . . ?
N4 C2 N2 C1 -177.9(3) . . . . ?
N3 C2 N2 C3 179.0(3) . . . . ?
N4 C2 N2 C3 -0.3(4) . . . . ?
C8 C3 N2 C1 -76.6(4) . . . . ?
C4 C3 N2 C1 104.9(3) . . . . ?
C8 C3 N2 C2 106.2(3) . . . . ?
C4 C3 N2 C2 -72.3(4) . . . . ?
N4 C2 N3 N1 178.0(3) . . . . ?
N2 C2 N3 N1 -1.3(3) . . . . ?
C1 N1 N3 C2 0.8(3) . . . . ?
C9 N1 N3 C2 179.1(3) . . . . ?
N3 C2 N4 C15 -8.3(5) . . . . ?
N2 C2 N4 C15 170.8(3) . . . . ?
C20 C15 N4 C2 30.1(5) . . . . ?
C16 C15 N4 C2 -150.0(3) . . . . ?
N6 C21 N5 C22 -1.4(3) . . . . ?
Pd1 C21 N5 C22 168.0(2) . . . . ?
N6 C21 N5 C29 -173.0(3) . . . . ?
Pd1 C21 N5 C29 -3.6(4) . . . . ?
N7 C22 N5 C21 1.8(4) . . . . ?
N8 C22 N5 C21 -177.7(3) . . . . ?
N7 C22 N5 C29 173.3(3) . . . . ?
N8 C22 N5 C29 -6.3(5) . . . . ?
C30 C29 N5 C21 -94.4(4) . . . . ?
C34 C29 N5 C21 85.7(4) . . . . ?
C30 C29 N5 C22 95.4(4) . . . . ?
C34 C29 N5 C22 -84.5(4) . . . . ?
N5 C21 N6 N7 0.6(3) . . . . ?
Pd1 C21 N6 N7 -169.0(2) . . . . ?
N5 C21 N6 C23 173.9(3) . . . . ?
Pd1 C21 N6 C23 4.3(4) . . . . ?
C24 C23 N6 C21 -139.7(3) . . . . ?
C28 C23 N6 C21 38.3(5) . . . . ?
C24 C23 N6 N7 33.4(4) . . . . ?
C28 C23 N6 N7 -148.5(3) . . . . ?
N8 C22 N7 N6 178.2(3) . . . . ?
N5 C22 N7 N6 -1.3(4) . . . . ?
C21 N6 N7 C22 0.5(4) . . . . ?
C23 N6 N7 C22 -173.6(3) . . . . ?
N7 C22 N8 C35 -8.8(6) . . . . ?
N5 C22 N8 C35 170.7(3) . . . . ?
C40 C35 N8 C22 10.5(6) . . . . ?
C36 C35 N8 C22 -169.1(3) . . . . ?
O1 C43 O2 C44 -172.8(3) . . . . ?
C41 C43 O2 C44 6.4(3) . . . . ?
O3 C44 O2 C43 168.9(3) . . . . ?
C42 C44 O2 C43 -8.8(3) . . . . ?
