# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_myl01
_database_code_depnum_ccdc_archive 'CCDC 2277731'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C44 H34 N8 O3 Pd, H2 O'
_chemical_formula_sum            'C44 H36 N8 O4 Pd'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         847.21

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_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.
;

_cell_length_a                   10.1350(4)
_cell_length_b                   12.5937(5)
_cell_length_c                   16.0612(6)
_cell_angle_alpha                109.954(2)
_cell_angle_beta                 97.699(2)
_cell_angle_gamma                95.951(2)
_cell_volume                     1884.85(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.4
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.549
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.922

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33124
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.743
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8216
_reflns_number_gt                7259

_reflns_threshold_expression     I>2σ
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+2.5663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8216
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         4.082
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3


_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0

# start Validation Reply Form
_vrf_PLAT971_myl01               
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From Pd1             4.21 eA-3  

RESPONSE: The residual density is due to the presence of the nearby heavy 
Pd atom.
;
_vrf_PLAT094_myl01               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.29 Report

RESPONSE: The high ratio is due to the presence of the residual density.
;
_vrf_PLAT420_myl01               
;
PROBLEM: D-H Bond Without Acceptor  O4       --H4C

RESPONSE: The hydrogen is positioned inside a hydrophobic region. No suitable
hydrogen acceptor is available.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 2277759'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3



_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H44 N8 O3 Pd'
_chemical_formula_sum            'C26 H44 N8 O3 Pd'
_chemical_formula_weight         623.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7070(3)
_cell_length_b                   11.5157(3)
_cell_length_c                   12.8117(3)
_cell_angle_alpha                79.913(2)
_cell_angle_beta                 77.412(2)
_cell_angle_gamma                75.138(2)
_cell_volume                     1478.17(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13086
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.6140
_cell_measurement_theta_min      3.5460

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.393

_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       ' ω scans'

_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  57.00   0.50    0.05    --   56.10-125.00  30.00   72
  2  ω     37.00  62.00   0.50    0.05    --   84.37-111.00  60.00   50
  3  ω     35.00  92.00   0.50    0.05    --   76.52-111.00   0.00  114
  4  ω     34.00  84.00   0.50    0.05    --   76.52 -95.00  60.00  100
  5  ω     38.00  64.00   0.50    0.05    --   84.37-111.00 120.00   52
  6  ω     35.00  60.00   0.50    0.05    --   76.52 -95.00 150.00   50
  7  ω     18.00  58.00   0.50    0.05    --   56.10 -95.00 150.00   80
  8  ω     53.00  92.00   0.50    0.05    --   76.52-111.00 -60.00   78
  9  ω     37.00  63.00   0.50    0.05    --   76.52 -95.00 -90.00   52
 10  ω     41.00  72.00   0.50    0.05    --   76.52 -95.00-150.00   62
 11  ω     49.00  92.00   0.50    0.05    --   76.52-111.00-180.00   86
 12  ω     14.00  40.00   0.50    0.05    --   56.10 -95.00-150.00   52
 13  ω     18.00  57.00   0.50    0.05    --   56.10 -95.00-120.00   78
 14  ω     64.00  90.00   0.50    0.05    --   84.37 -95.00 -30.00   52
 15  ω     17.00  48.00   0.50    0.05    --   56.10 -95.00  30.00   62
 16  ω     39.00  65.00   0.50    0.05    --   76.52 -95.00  90.00   52
 17  ω     50.00  92.00   0.50    0.05    --   84.37 -95.00 120.00   84
 18  ω     64.00  90.00   0.50    0.05    --   84.37 -95.00  90.00   52
 19  ω     15.00  44.00   0.50    0.05    --   56.10 -95.00 120.00   58
 20  ω     67.00  92.00   0.50    0.05    --   84.37 -95.00  60.00   50
 21  ω     64.00  89.00   0.50    0.05    --   84.37 -95.00  30.00   50
 22  ω     45.00  90.00   0.50    0.05    --   84.37 -95.00   0.00   90
 23  ω     44.00  92.00   0.50    0.05    --   84.37 -95.00 -60.00   96
 24  ω     15.00  45.00   0.50    0.05    --   56.10 -95.00 -60.00   60
 25  ω     42.00  92.00   0.50    0.05    --   84.37 -95.00-120.00  100
 26  ω     64.00  89.00   0.50    0.05    --   84.37 -95.00-150.00   50
 27  ω     47.00  92.00   0.50    0.05    --   84.37 -95.00-180.00   90
 28  ω     60.00 125.00   0.50    0.05    --   84.37  15.00-180.00  130
 29  ω     77.00 115.00   0.50    0.05    --   69.13  15.00-150.00   76
 30  ω     37.00  63.00   0.50    0.05    --   69.13  15.00-150.00   52
 31  ω     92.00 121.00   0.50    0.05    --   76.52  15.00 -90.00   58
 32  ω     52.00 127.00   0.50    0.05    --   76.52  15.00   0.00  150
 33  ω     69.00 125.00   0.50    0.05    --   84.37  15.00  60.00  112
 34  ω     84.00 119.00   0.50    0.05    --   69.13  15.00 120.00   70
 35  ω     40.00  81.00   0.50    0.05    --   76.52  15.00 150.00   82
 36  ω     38.00  75.00   0.50    0.05    --   69.13  15.00 120.00   74
 37  ω     57.00 134.00   0.50    0.05    --   84.37  15.00 -60.00  154
 38  ω     40.00  88.00   0.50    0.05    --   76.52  15.00 -90.00   96
;




_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            16776
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.563
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5255
_reflns_number_gt                5127
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'

_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 N21(H21), N26(H26)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C)
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+1.4088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5255
_refine_ls_number_parameters     355
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.7145(2) 0.2968(2) 0.67601(17) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.8282(2) 0.4350(2) 0.67951(18) 0.0227(5) Uani 1 1 d . . . . .
C3 C 0.8999(2) 0.1167(2) 0.71902(19) 0.0259(5) Uani 1 1 d . . . . .
C4 C 1.0103(3) 0.1021(2) 0.7816(2) 0.0393(7) Uani 1 1 d . . . . .
H4A H 1.0753 0.1465 0.7394 0.059 Uiso 1 1 calc R U . . .
H4B H 1.0526 0.0160 0.7950 0.059 Uiso 1 1 calc R U . . .
H4C H 0.9739 0.1343 0.8505 0.059 Uiso 1 1 calc R U . . .
C5 C 0.9576(3) 0.0776(2) 0.6073(2) 0.0339(6) Uani 1 1 d . . . . .
H5A H 0.8874 0.0935 0.5652 0.051 Uiso 1 1 calc R U . . .
H5B H 0.9989 -0.0091 0.6144 0.051 Uiso 1 1 calc R U . . .
H5C H 1.0237 0.1235 0.5704 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8030(3) 0.0429(2) 0.7828(2) 0.0301(5) Uani 1 1 d . . . . .
H6A H 0.7640 0.0738 0.8520 0.045 Uiso 1 1 calc R U . . .
H6B H 0.8490 -0.0422 0.7956 0.045 Uiso 1 1 calc R U . . .
H6C H 0.7336 0.0494 0.7418 0.045 Uiso 1 1 calc R U . . .
C7 C 0.9740(2) 0.5703(2) 0.6905(2) 0.0288(5) Uani 1 1 d . . . . .
C8 C 0.9974(3) 0.5134(2) 0.8033(2) 0.0365(6) Uani 1 1 d . . . . .
H8A H 0.9212 0.5456 0.8567 0.055 Uiso 1 1 calc R U . . .
H8B H 1.0760 0.5327 0.8167 0.055 Uiso 1 1 calc R U . . .
H8C H 1.0099 0.4253 0.8090 0.055 Uiso 1 1 calc R U . . .
C9 C 1.0919(3) 0.5195(3) 0.6066(3) 0.0452(7) Uani 1 1 d . . . . .
H9A H 1.1024 0.4318 0.6112 0.068 Uiso 1 1 calc R U . . .
H9B H 1.1715 0.5365 0.6205 0.068 Uiso 1 1 calc R U . . .
H9C H 1.0772 0.5578 0.5344 0.068 Uiso 1 1 calc R U . . .
C10 C 0.9501(3) 0.7082(2) 0.6806(2) 0.0370(6) Uani 1 1 d . . . . .
H10A H 0.9275 0.7438 0.6099 0.056 Uiso 1 1 calc R U . . .
H10B H 1.0299 0.7305 0.6879 0.056 Uiso 1 1 calc R U . . .
H10C H 0.8776 0.7387 0.7375 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4327(2) 0.3266(2) 0.76805(19) 0.0239(5) Uani 1 1 d . . . . .
C12 C 0.3534(2) 0.5082(2) 0.82814(19) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.2736(3) 0.6945(2) 0.9210(2) 0.0314(6) Uani 1 1 d . . . . .
C14 C 0.3427(3) 0.6373(2) 1.0171(2) 0.0388(6) Uani 1 1 d . . . . .
H14A H 0.3272 0.5558 1.0417 0.058 Uiso 1 1 calc R U . . .
H14B H 0.3077 0.6874 1.0760 0.058 Uiso 1 1 calc R U . . .
H14C H 0.4373 0.6322 0.9949 0.058 Uiso 1 1 calc R U . . .
C15 C 0.1288(3) 0.6937(3) 0.9510(2) 0.0419(7) Uani 1 1 d . . . . .
H15A H 0.0853 0.7333 0.8900 0.063 Uiso 1 1 calc R U . . .
H15B H 0.0888 0.7375 1.0135 0.063 Uiso 1 1 calc R U . . .
H15C H 0.1189 0.6099 0.9688 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2904(3) 0.8241(2) 0.8845(2) 0.0393(7) Uani 1 1 d . . . . .
H16A H 0.3842 0.8237 0.8644 0.059 Uiso 1 1 calc R U . . .
H16B H 0.2502 0.8731 0.9436 0.059 Uiso 1 1 calc R U . . .
H16C H 0.2475 0.8585 0.8222 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3336(3) 0.2113(2) 0.9420(2) 0.0317(5) Uani 1 1 d . U . . .
C18 C 0.3655(4) 0.2107(3) 1.0509(3) 0.0577(9) Uani 1 1 d . . . . .
H18A H 0.4604 0.2013 1.0441 0.087 Uiso 1 1 calc R U . . .
H18B H 0.3379 0.1432 1.1006 0.087 Uiso 1 1 calc R U . . .
H18C H 0.3190 0.2872 1.0789 0.087 Uiso 1 1 calc R U . . .
C19 C 0.4091(5) 0.0977(3) 0.8948(3) 0.0853(16) Uani 1 1 d . . . . .
H19A H 0.3871 0.0996 0.8240 0.128 Uiso 1 1 calc R U . . .
H19B H 0.3859 0.0272 0.9428 0.128 Uiso 1 1 calc R U . . .
H19C H 0.5035 0.0921 0.8867 0.128 Uiso 1 1 calc R U . . .
C20 C 0.1862(3) 0.2269(3) 0.9543(3) 0.0572(9) Uani 1 1 d . U . . .
H20A H 0.1410 0.3045 0.9807 0.086 Uiso 1 1 calc R U . . .
H20B H 0.1583 0.1607 1.0059 0.086 Uiso 1 1 calc R U . . .
H20C H 0.1642 0.2254 0.8843 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6335(3) 0.1645(2) 0.4436(2) 0.0283(5) Uani 1 1 d . . . . .
C22 C 0.6224(3) 0.0912(2) 0.54771(19) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.6865 0.0125 0.5613 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4840(3) 0.1055(2) 0.5917(2) 0.0299(5) Uani 1 1 d . . . . .
H23 H 0.4493 0.0369 0.6376 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4126(3) 0.1842(2) 0.5118(2) 0.0320(6) Uani 1 1 d . . . . .
C25 C 0.6099(2) 0.5251(2) 0.63271(19) 0.0232(5) Uani 1 1 d . . . . .
H25A H 0.6418 0.5620 0.5591 0.028 Uiso 1 1 calc R U . . .
H25B H 0.5985 0.5855 0.6823 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4778(2) 0.5008(2) 0.63523(18) 0.0222(5) Uani 1 1 d . . . . .
H26A H 0.4174 0.5776 0.6130 0.027 Uiso 1 1 calc R U . . .
H26B H 0.4872 0.4444 0.5824 0.027 Uiso 1 1 calc R U . . .
N1 N 0.71141(18) 0.41901(17) 0.66229(15) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.83204(19) 0.24762(17) 0.70359(15) 0.0221(4) Uani 1 1 d . . . . .
N3 N 0.90647(19) 0.33084(18) 0.70446(16) 0.0249(4) Uani 1 1 d . . . . .
N4 N 0.8503(2) 0.54798(18) 0.67309(16) 0.0259(4) Uani 1 1 d . . . . .
H4 H 0.7875 0.6110 0.6577 0.031 Uiso 1 1 calc R U . . .
N5 N 0.42041(19) 0.44923(17) 0.74085(15) 0.0219(4) Uani 1 1 d . . . . .
N6 N 0.3695(2) 0.31865(17) 0.86960(16) 0.0260(4) Uani 1 1 d . . . . .
N7 N 0.3171(2) 0.43039(18) 0.90964(16) 0.0273(4) Uani 1 1 d . . . . .
N8 N 0.3378(2) 0.62960(18) 0.82596(16) 0.0269(4) Uani 1 1 d . . . . .
H8 H 0.3670 0.6716 0.7654 0.032 Uiso 1 1 calc R U . . .
O1 O 0.72515(19) 0.18484(16) 0.37540(14) 0.0341(4) Uani 1 1 d . . . . .
O2 O 0.50581(18) 0.22188(15) 0.42469(14) 0.0307(4) Uani 1 1 d . . . . .
O3 O 0.29761(19) 0.22059(17) 0.50662(17) 0.0392(4) Uani 1 1 d . . . . .
Pd1 Pd 0.56389(2) 0.21876(2) 0.65923(2) 0.02166(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.337(3) . ?
C1 N1 1.380(3) . ?
C1 Pd1 2.101(2) . ?
C2 N3 1.307(3) . ?
C2 N4 1.367(3) . ?
C2 N1 1.378(3) . ?
C3 N2 1.496(3) . ?
C3 C6 1.518(4) . ?
C3 C5 1.527(3) . ?
C3 C4 1.527(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N4 1.481(3) . ?
C7 C8 1.523(4) . ?
C7 C10 1.529(4) . ?
C7 C9 1.530(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N6 1.329(3) . ?
C11 N5 1.373(3) . ?
C11 Pd1 2.078(2) . ?
C12 N7 1.311(3) . ?
C12 N8 1.360(3) . ?
C12 N5 1.376(3) . ?
C13 N8 1.485(3) . ?
C13 C15 1.516(4) . ?
C13 C16 1.527(4) . ?
C13 C14 1.537(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.491(3) . ?
C17 C19 1.501(4) . ?
C17 C18 1.506(4) . ?
C17 C20 1.518(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O1 1.206(3) . ?
C21 O2 1.411(3) . ?
C21 C22 1.446(3) . ?
C22 C23 1.444(4) . ?
C22 Pd1 2.113(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.454(4) . ?
C23 Pd1 2.114(2) . ?
C23 H23 1.0000 . ?
C24 O3 1.207(3) . ?
C24 O2 1.413(3) . ?
C25 N1 1.468(3) . ?
C25 C26 1.503(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N5 1.451(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N2 N3 1.397(3) . ?
N4 H4 0.8800 . ?
N6 N7 1.403(3) . ?
N8 H8 0.8800 . ?

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 C1 N1 102.11(19) . . ?
N2 C1 Pd1 131.72(16) . . ?
N1 C1 Pd1 126.16(16) . . ?
N3 C2 N4 127.6(2) . . ?
N3 C2 N1 111.0(2) . . ?
N4 C2 N1 121.4(2) . . ?
N2 C3 C6 109.86(19) . . ?
N2 C3 C5 107.41(19) . . ?
C6 C3 C5 111.8(2) . . ?
N2 C3 C4 108.96(19) . . ?
C6 C3 C4 109.0(2) . . ?
C5 C3 C4 109.7(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 109.4(2) . . ?
N4 C7 C10 104.6(2) . . ?
C8 C7 C10 110.5(2) . . ?
N4 C7 C9 111.9(2) . . ?
C8 C7 C9 109.8(2) . . ?
C10 C7 C9 110.6(2) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 N5 102.47(19) . . ?
N6 C11 Pd1 140.33(17) . . ?
N5 C11 Pd1 115.71(16) . . ?
N7 C12 N8 127.8(2) . . ?
N7 C12 N5 110.3(2) . . ?
N8 C12 N5 121.8(2) . . ?
N8 C13 C15 111.1(2) . . ?
N8 C13 C16 104.6(2) . . ?
C15 C13 C16 110.0(2) . . ?
N8 C13 C14 110.2(2) . . ?
C15 C13 C14 110.3(2) . . ?
C16 C13 C14 110.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C19 109.6(2) . . ?
N6 C17 C18 108.5(2) . . ?
C19 C17 C18 110.5(3) . . ?
N6 C17 C20 107.4(2) . . ?
C19 C17 C20 112.1(3) . . ?
C18 C17 C20 108.6(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 O2 117.8(2) . . ?
O1 C21 C22 133.8(2) . . ?
O2 C21 C22 108.4(2) . . ?
C23 C22 C21 107.1(2) . . ?
C23 C22 Pd1 70.07(13) . . ?
C21 C22 Pd1 104.08(15) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
Pd1 C22 H22 121.3 . . ?
C22 C23 C24 107.3(2) . . ?
C22 C23 Pd1 69.99(13) . . ?
C24 C23 Pd1 105.98(16) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
Pd1 C23 H23 120.8 . . ?
O3 C24 O2 118.1(2) . . ?
O3 C24 C23 134.1(3) . . ?
O2 C24 C23 107.8(2) . . ?
N1 C25 C26 115.58(19) . . ?
N1 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
N1 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
N5 C26 C25 112.86(18) . . ?
N5 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
N5 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C2 N1 C1 109.28(19) . . ?
C2 N1 C25 119.59(19) . . ?
C1 N1 C25 131.12(19) . . ?
C1 N2 N3 114.69(18) . . ?
C1 N2 C3 128.43(19) . . ?
N3 N2 C3 116.34(18) . . ?
C2 N3 N2 102.91(18) . . ?
C2 N4 C7 123.7(2) . . ?
C2 N4 H4 118.2 . . ?
C7 N4 H4 118.2 . . ?
C11 N5 C12 109.77(19) . . ?
C11 N5 C26 121.92(19) . . ?
C12 N5 C26 128.25(19) . . ?
C11 N6 N7 114.39(19) . . ?
C11 N6 C17 129.5(2) . . ?
N7 N6 C17 115.65(18) . . ?
C12 N7 N6 103.03(19) . . ?
C12 N8 C13 123.1(2) . . ?
C12 N8 H8 118.5 . . ?
C13 N8 H8 118.5 . . ?
C21 O2 C24 109.25(19) . . ?
C11 Pd1 C1 89.59(9) . . ?
C11 Pd1 C22 155.96(10) . . ?
C1 Pd1 C22 114.37(9) . . ?
C11 Pd1 C23 116.04(10) . . ?
C1 Pd1 C23 154.28(10) . . ?
C22 Pd1 C23 39.94(10) . . ?

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
O1 C21 C22 C23 179.4(3) . . . . ?
O2 C21 C22 C23 0.1(2) . . . . ?
O1 C21 C22 Pd1 106.3(3) . . . . ?
O2 C21 C22 Pd1 -73.06(19) . . . . ?
C21 C22 C23 C24 2.0(3) . . . . ?
Pd1 C22 C23 C24 101.15(17) . . . . ?
C21 C22 C23 Pd1 -99.17(17) . . . . ?
C22 C23 C24 O3 176.9(3) . . . . ?
Pd1 C23 C24 O3 -109.6(3) . . . . ?
C22 C23 C24 O2 -3.3(2) . . . . ?
Pd1 C23 C24 O2 70.2(2) . . . . ?
N1 C25 C26 N5 59.6(3) . . . . ?
N3 C2 N1 C1 -0.6(3) . . . . ?
N4 C2 N1 C1 -178.7(2) . . . . ?
N3 C2 N1 C25 -179.69(19) . . . . ?
N4 C2 N1 C25 2.2(3) . . . . ?
N2 C1 N1 C2 1.7(2) . . . . ?
Pd1 C1 N1 C2 -179.68(15) . . . . ?
N2 C1 N1 C25 -179.4(2) . . . . ?
Pd1 C1 N1 C25 -0.7(3) . . . . ?
C26 C25 N1 C2 -169.38(19) . . . . ?
C26 C25 N1 C1 11.7(3) . . . . ?
N1 C1 N2 N3 -2.3(2) . . . . ?
Pd1 C1 N2 N3 179.18(15) . . . . ?
N1 C1 N2 C3 -173.4(2) . . . . ?
Pd1 C1 N2 C3 8.0(3) . . . . ?
C6 C3 N2 C1 -43.9(3) . . . . ?
C5 C3 N2 C1 77.9(3) . . . . ?
C4 C3 N2 C1 -163.3(2) . . . . ?
C6 C3 N2 N3 145.1(2) . . . . ?
C5 C3 N2 N3 -93.1(2) . . . . ?
C4 C3 N2 N3 25.7(3) . . . . ?
N4 C2 N3 N2 177.2(2) . . . . ?
N1 C2 N3 N2 -0.8(2) . . . . ?
C1 N2 N3 C2 2.0(2) . . . . ?
C3 N2 N3 C2 174.27(19) . . . . ?
N3 C2 N4 C7 2.3(4) . . . . ?
N1 C2 N4 C7 -179.8(2) . . . . ?
C8 C7 N4 C2 -59.0(3) . . . . ?
C10 C7 N4 C2 -177.3(2) . . . . ?
C9 C7 N4 C2 62.9(3) . . . . ?
N6 C11 N5 C12 1.5(2) . . . . ?
Pd1 C11 N5 C12 -167.48(15) . . . . ?
N6 C11 N5 C26 179.0(2) . . . . ?
Pd1 C11 N5 C26 10.0(3) . . . . ?
N7 C12 N5 C11 -2.4(3) . . . . ?
N8 C12 N5 C11 174.1(2) . . . . ?
N7 C12 N5 C26 -179.7(2) . . . . ?
N8 C12 N5 C26 -3.2(4) . . . . ?
C25 C26 N5 C11 -96.0(2) . . . . ?
C25 C26 N5 C12 81.0(3) . . . . ?
N5 C11 N6 N7 -0.1(3) . . . . ?
Pd1 C11 N6 N7 164.2(2) . . . . ?
N5 C11 N6 C17 172.1(2) . . . . ?
Pd1 C11 N6 C17 -23.6(4) . . . . ?
C19 C17 N6 C11 14.6(4) . . . . ?
C18 C17 N6 C11 135.4(3) . . . . ?
C20 C17 N6 C11 -107.5(3) . . . . ?
C19 C17 N6 N7 -173.3(3) . . . . ?
C18 C17 N6 N7 -52.5(3) . . . . ?
C20 C17 N6 N7 64.7(3) . . . . ?
N8 C12 N7 N6 -174.2(2) . . . . ?
N5 C12 N7 N6 2.2(3) . . . . ?
C11 N6 N7 C12 -1.3(3) . . . . ?
C17 N6 N7 C12 -174.7(2) . . . . ?
N7 C12 N8 C13 0.0(4) . . . . ?
N5 C12 N8 C13 -175.9(2) . . . . ?
C15 C13 N8 C12 -66.8(3) . . . . ?
C16 C13 N8 C12 174.6(2) . . . . ?
C14 C13 N8 C12 55.7(3) . . . . ?
O1 C21 O2 C24 178.4(2) . . . . ?
C22 C21 O2 C24 -2.1(2) . . . . ?
O3 C24 O2 C21 -176.8(2) . . . . ?
C23 C24 O2 C21 3.4(2) . . . . ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.065

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nitronpdi2
_database_code_depnum_ccdc_archive 'CCDC 2277760'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H21 I2 N5 Pd, C H2 Cl2'
_chemical_formula_sum            'C26 H23 Cl2 I2 N5 Pd'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         836.59

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_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.
;

_cell_length_a                   18.6757(7)
_cell_length_b                   10.0915(4)
_cell_length_c                   15.2442(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2873.01(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.7
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.006
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.585

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54846
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.018
_diffrn_reflns_theta_max         28.780
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7483
_reflns_number_gt                6573

_reflns_threshold_expression     I>2σ
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+1.6369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_number_reflns         7483
_refine_ls_number_parameters     326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.4419(3) 0.1345(5) 0.8933(4) 0.0235(11) Uani 1 1 d . . . . .
C2 C 0.5456(3) 0.1901(6) 0.8303(4) 0.0251(12) Uani 1 1 d . . . . .
C3 C 0.5081(3) -0.0510(5) 0.8199(4) 0.0228(11) Uani 1 1 d . . . . .
C4 C 0.5712(3) -0.1131(6) 0.8431(5) 0.0326(14) Uani 1 1 d . . . . .
H4 H 0.6062 -0.0675 0.8768 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5830(3) -0.2419(6) 0.8169(5) 0.0389(16) Uani 1 1 d . . . . .
H5 H 0.6263 -0.2851 0.8326 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5322(3) -0.3089(6) 0.7680(4) 0.0355(15) Uani 1 1 d . . . . .
H6 H 0.5406 -0.3976 0.7497 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4687(4) -0.2450(6) 0.7458(5) 0.0383(15) Uani 1 1 d . . . . .
H7 H 0.4334 -0.2906 0.7124 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4565(3) -0.1153(6) 0.7721(4) 0.0290(13) Uani 1 1 d . . . . .
H8 H 0.4131 -0.0717 0.7571 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4190(3) 0.3627(6) 0.9498(4) 0.0290(13) Uani 1 1 d . . . . .
C10 C 0.4138(3) 0.4848(6) 0.9095(4) 0.0337(14) Uani 1 1 d . . . . .
H10 H 0.4341 0.4990 0.8531 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3784(4) 0.5857(7) 0.9524(5) 0.0438(18) Uani 1 1 d . . . . .
H11 H 0.3756 0.6711 0.9264 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3471(4) 0.5628(7) 1.0335(5) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.3220 0.6320 1.0625 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3524(4) 0.4395(7) 1.0721(5) 0.0462(18) Uani 1 1 d . . . . .
H13 H 0.3299 0.4236 1.1270 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3902(3) 0.3388(7) 1.0314(4) 0.0363(14) Uani 1 1 d . . . . .
H14 H 0.3961 0.2552 1.0591 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6625(3) 0.2653(6) 0.7705(4) 0.0255(12) Uani 1 1 d . . . . .
C16 C 0.7189(3) 0.2222(6) 0.7194(4) 0.0314(13) Uani 1 1 d . . . . .
H16 H 0.7178 0.1368 0.6932 0.038 Uiso 1 1 calc R U . . .
C17 C 0.7767(3) 0.3046(8) 0.7071(5) 0.0432(17) Uani 1 1 d . . . . .
H17 H 0.8155 0.2758 0.6715 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7793(3) 0.4291(7) 0.7456(4) 0.0367(15) Uani 1 1 d . . . . .
H18 H 0.8193 0.4854 0.7361 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7235(3) 0.4699(6) 0.7974(5) 0.0353(13) Uani 1 1 d . . . . .
H19 H 0.7258 0.5536 0.8258 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6634(3) 0.3895(5) 0.8088(5) 0.0295(12) Uani 1 1 d . . . . .
H20 H 0.6238 0.4196 0.8423 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2318(3) -0.1411(6) 0.9647(4) 0.0285(13) Uani 1 1 d . . . . .
H21 H 0.2594 -0.1990 0.9291 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1654(3) -0.1826(6) 0.9937(4) 0.0318(14) Uani 1 1 d . . . . .
H22 H 0.1482 -0.2683 0.9787 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1240(3) -0.0989(7) 1.0445(4) 0.0353(15) Uani 1 1 d . . . . .
H23 H 0.0775 -0.1247 1.0634 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1516(3) 0.0225(7) 1.0671(5) 0.0389(15) Uani 1 1 d . . . . .
H24 H 0.1247 0.0814 1.1028 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2192(3) 0.0587(7) 1.0372(4) 0.0348(15) Uani 1 1 d . . . . .
H25 H 0.2384 0.1422 1.0539 0.042 Uiso 1 1 calc R U . . .
C26 C 0.0522(4) 0.3841(9) 0.0537(7) 0.066(2) Uani 1 1 d . . . . .
H26B H 0.0213 0.4569 0.0322 0.079 Uiso 1 1 calc R U . . .
H26A H 0.0381 0.3020 0.0227 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.14338(14) 0.4215(3) 0.02841(16) 0.0754(7) Uani 1 1 d . . . . .
Cl2 Cl 0.03891(13) 0.3635(2) 0.16476(15) 0.0676(6) Uani 1 1 d . . . . .
I1 I 0.42901(2) -0.05564(4) 1.06280(3) 0.03171(10) Uani 1 1 d . . . . .
I2 I 0.28810(2) 0.14896(4) 0.80137(3) 0.03202(9) Uani 1 1 d . . . . .
N1 N 0.4980(2) 0.0847(4) 0.8461(3) 0.0225(10) Uani 1 1 d . . . . .
N2 N 0.4592(2) 0.2618(4) 0.9059(3) 0.0239(10) Uani 1 1 d . . . . .
N3 N 0.5231(2) 0.2989(5) 0.8662(3) 0.0265(11) Uani 1 1 d . . . . .
N4 N 0.6057(3) 0.1723(5) 0.7828(3) 0.0301(12) Uani 1 1 d . . . . .
H4A H 0.6104 0.0951 0.7566 0.036 Uiso 1 1 calc R U . . .
N5 N 0.2584(2) -0.0220(5) 0.9851(3) 0.0240(10) Uani 1 1 d . . . . .
Pd1 Pd 0.35462(2) 0.04979(4) 0.93605(3) 0.02148(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.338(7) . ?
C1 N1 1.366(7) . ?
C1 Pd1 1.954(5) . ?
C2 N3 1.297(7) . ?
C2 N4 1.347(7) . ?
C2 N1 1.407(7) . ?
C3 C8 1.371(8) . ?
C3 C4 1.381(8) . ?
C3 N1 1.440(7) . ?
C4 C5 1.377(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.377(9) . ?
C9 C10 1.380(9) . ?
C9 N2 1.430(7) . ?
C10 C11 1.379(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.380(8) . ?
C15 C20 1.383(8) . ?
C15 N4 1.430(7) . ?
C16 C17 1.376(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N5 1.336(7) . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(8) . ?
C24 H24 0.9500 . ?
C25 N5 1.353(7) . ?
C25 H25 0.9500 . ?
C26 Cl2 1.724(11) . ?
C26 Cl1 1.786(9) . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
I1 Pd1 2.6067(6) . ?
I2 Pd1 2.6000(6) . ?
N2 N3 1.390(6) . ?
N4 H4A 0.8800 . ?
N5 Pd1 2.077(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 C1 N1 104.2(5) . . ?
N2 C1 Pd1 125.0(4) . . ?
N1 C1 Pd1 130.9(4) . . ?
N3 C2 N4 127.6(5) . . ?
N3 C2 N1 111.3(5) . . ?
N4 C2 N1 121.2(5) . . ?
C8 C3 C4 121.4(5) . . ?
C8 C3 N1 120.4(5) . . ?
C4 C3 N1 118.2(5) . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.3(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C3 C8 C7 119.0(6) . . ?
C3 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C14 C9 C10 122.1(6) . . ?
C14 C9 N2 120.2(5) . . ?
C10 C9 N2 117.7(5) . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.5(7) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 118.4(6) . . ?
C9 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C16 C15 C20 121.0(5) . . ?
C16 C15 N4 115.7(5) . . ?
C20 C15 N4 123.3(5) . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.0(5) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N5 C21 C22 122.1(6) . . ?
N5 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 118.3(6) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N5 C25 C24 121.6(6) . . ?
N5 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
Cl2 C26 Cl1 112.0(5) . . ?
Cl2 C26 H26B 109.2 . . ?
Cl1 C26 H26B 109.2 . . ?
Cl2 C26 H26A 109.2 . . ?
Cl1 C26 H26A 109.2 . . ?
H26B C26 H26A 107.9 . . ?
C1 N1 C2 107.2(4) . . ?
C1 N1 C3 126.6(4) . . ?
C2 N1 C3 126.1(4) . . ?
C1 N2 N3 113.7(4) . . ?
C1 N2 C9 128.6(5) . . ?
N3 N2 C9 117.5(4) . . ?
C2 N3 N2 103.5(4) . . ?
C2 N4 C15 127.0(5) . . ?
C2 N4 H4A 116.5 . . ?
C15 N4 H4A 116.5 . . ?
C21 N5 C25 118.5(5) . . ?
C21 N5 Pd1 123.5(4) . . ?
C25 N5 Pd1 118.0(4) . . ?
C1 Pd1 N5 174.4(2) . . ?
C1 Pd1 I2 88.11(17) . . ?
N5 Pd1 I2 90.30(13) . . ?
C1 Pd1 I1 88.91(16) . . ?
N5 Pd1 I1 92.97(13) . . ?
I2 Pd1 I1 175.59(2) . . ?

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 0.7(9) . . . . ?
N1 C3 C4 C5 -178.3(6) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C4 C5 C6 C7 -0.4(10) . . . . ?
C5 C6 C7 C8 0.3(10) . . . . ?
C4 C3 C8 C7 -0.7(9) . . . . ?
N1 C3 C8 C7 178.3(6) . . . . ?
C6 C7 C8 C3 0.2(10) . . . . ?
C14 C9 C10 C11 0.0(9) . . . . ?
N2 C9 C10 C11 -176.7(5) . . . . ?
C9 C10 C11 C12 -1.9(10) . . . . ?
C10 C11 C12 C13 1.2(11) . . . . ?
C11 C12 C13 C14 1.4(11) . . . . ?
C10 C9 C14 C13 2.6(9) . . . . ?
N2 C9 C14 C13 179.2(6) . . . . ?
C12 C13 C14 C9 -3.3(10) . . . . ?
C20 C15 C16 C17 0.1(9) . . . . ?
N4 C15 C16 C17 -177.9(6) . . . . ?
C15 C16 C17 C18 0.6(10) . . . . ?
C16 C17 C18 C19 0.6(11) . . . . ?
C17 C18 C19 C20 -2.4(11) . . . . ?
C16 C15 C20 C19 -2.0(9) . . . . ?
N4 C15 C20 C19 175.9(6) . . . . ?
C18 C19 C20 C15 3.2(10) . . . . ?
N5 C21 C22 C23 0.9(9) . . . . ?
C21 C22 C23 C24 -2.1(9) . . . . ?
C22 C23 C24 C25 1.1(10) . . . . ?
C23 C24 C25 N5 1.0(10) . . . . ?
N2 C1 N1 C2 -2.1(6) . . . . ?
Pd1 C1 N1 C2 178.0(4) . . . . ?
N2 C1 N1 C3 175.8(5) . . . . ?
Pd1 C1 N1 C3 -4.2(9) . . . . ?
N3 C2 N1 C1 1.4(7) . . . . ?
N4 C2 N1 C1 -178.3(5) . . . . ?
N3 C2 N1 C3 -176.5(5) . . . . ?
N4 C2 N1 C3 3.8(9) . . . . ?
C8 C3 N1 C1 56.2(8) . . . . ?
C4 C3 N1 C1 -124.8(6) . . . . ?
C8 C3 N1 C2 -126.3(6) . . . . ?
C4 C3 N1 C2 52.7(8) . . . . ?
N1 C1 N2 N3 2.2(6) . . . . ?
Pd1 C1 N2 N3 -177.8(4) . . . . ?
N1 C1 N2 C9 178.3(5) . . . . ?
Pd1 C1 N2 C9 -1.7(9) . . . . ?
C14 C9 N2 C1 48.7(8) . . . . ?
C10 C9 N2 C1 -134.6(6) . . . . ?
C14 C9 N2 N3 -135.3(6) . . . . ?
C10 C9 N2 N3 41.4(7) . . . . ?
N4 C2 N3 N2 179.6(6) . . . . ?
N1 C2 N3 N2 0.0(6) . . . . ?
C1 N2 N3 C2 -1.4(6) . . . . ?
C9 N2 N3 C2 -178.0(5) . . . . ?
N3 C2 N4 C15 8.4(10) . . . . ?
N1 C2 N4 C15 -172.0(5) . . . . ?
C16 C15 N4 C2 179.2(6) . . . . ?
C20 C15 N4 C2 1.3(9) . . . . ?
C22 C21 N5 C25 1.3(9) . . . . ?
C22 C21 N5 Pd1 -175.6(4) . . . . ?
C24 C25 N5 C21 -2.2(9) . . . . ?
C24 C25 N5 Pd1 174.8(5) . . . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3


_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1c
_database_code_depnum_ccdc_archive 'CCDC 2277758'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H54 Cl0 N8 O3 Pd'
_chemical_formula_weight         777.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7355(2)
_cell_length_b                   26.5299(3)
_cell_length_c                   18.7343(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.4930(10)
_cell_angle_gamma                90
_cell_volume                     7604.98(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27593
_cell_measurement_theta_min      3.3190
_cell_measurement_theta_max      35.372

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             3264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.307
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52932
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.332
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             13586
_reflns_number_gt                12244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1602P)²+25.8075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13586
_refine_ls_number_parameters     914
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2227
_refine_ls_wR_factor_gt          0.2182
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.6072(3) 0.77351(18) 0.3283(3) 0.0182(10) Uani 1 1 d . . . A 2
C2 C 0.7470(3) 0.79762(19) 0.3412(3) 0.0196(10) Uani 1 1 d . . . B 2
C3 C 0.7067(3) 0.71520(19) 0.2762(3) 0.0214(11) Uani 1 1 d . . . C 2
H3A H 0.6571 0.6914 0.2702 0.026 Uiso 1 1 calc R U . C 2
H3B H 0.7587 0.6985 0.3072 0.026 Uiso 1 1 calc R U . C 2
C4 C 0.7243(3) 0.7257(2) 0.2013(3) 0.0231(11) Uani 1 1 d . . . C 2
C5 C 0.7549(4) 0.6860(2) 0.1643(4) 0.0316(13) Uani 1 1 d . . . C 2
H5 H 0.7669 0.6541 0.1875 0.038 Uiso 1 1 calc R U . C 2
C6 C 0.7677(4) 0.6930(3) 0.0949(4) 0.0432(17) Uani 1 1 d . . . C 2
H6 H 0.7877 0.6655 0.0707 0.052 Uiso 1 1 calc R U . C 2
C7 C 0.7519(4) 0.7394(3) 0.0592(4) 0.0417(16) Uani 1 1 d . . . C 2
H7 H 0.7592 0.7436 0.0107 0.050 Uiso 1 1 calc R U . C 2
C8 C 0.7251(4) 0.7794(3) 0.0973(4) 0.0350(14) Uani 1 1 d . . . C 2
H8 H 0.7167 0.8118 0.0753 0.042 Uiso 1 1 calc R U . C 2
C9 C 0.7107(4) 0.7722(2) 0.1662(3) 0.0251(12) Uani 1 1 d . . . C 2
H9 H 0.6910 0.7997 0.1904 0.030 Uiso 1 1 calc R U . C 2
C10 C 0.8944(3) 0.83613(19) 0.3574(3) 0.0226(11) Uani 1 1 d . . . D 2
C11 C 0.9768(4) 0.8196(2) 0.3349(4) 0.0374(15) Uani 1 1 d . . . D 2
H11A H 0.9623 0.8103 0.2828 0.056 Uiso 1 1 calc R U . D 2
H11B H 1.0024 0.7906 0.3645 0.056 Uiso 1 1 calc R U . D 2
H11C H 1.0190 0.8474 0.3428 0.056 Uiso 1 1 calc R U . D 2
C12 C 0.8593(4) 0.8841(2) 0.3164(4) 0.0428(17) Uani 1 1 d . . . D 2
H12A H 0.9038 0.9106 0.3277 0.064 Uiso 1 1 calc R U . D 2
H12B H 0.8066 0.8950 0.3315 0.064 Uiso 1 1 calc R U . D 2
H12C H 0.8449 0.8775 0.2634 0.064 Uiso 1 1 calc R U . D 2
C13 C 0.9133(5) 0.8443(3) 0.4400(4) 0.052(2) Uani 1 1 d . . . D 2
H13A H 0.9290 0.8121 0.4652 0.078 Uiso 1 1 calc R U . D 2
H13B H 0.8611 0.8580 0.4532 0.078 Uiso 1 1 calc R U . D 2
H13C H 0.9618 0.8682 0.4547 0.078 Uiso 1 1 calc R U . D 2
C14 C 0.5623(3) 0.85244(19) 0.3866(3) 0.0208(10) Uani 1 1 d . . . E 2
C15 C 0.6103(4) 0.8996(2) 0.4200(3) 0.0259(11) Uani 1 1 d . . . E 2
H15A H 0.6316 0.9180 0.3823 0.039 Uiso 1 1 calc R U . E 2
H15B H 0.6599 0.8901 0.4600 0.039 Uiso 1 1 calc R U . E 2
H15C H 0.5703 0.9212 0.4394 0.039 Uiso 1 1 calc R U . E 2
C16 C 0.4892(4) 0.8663(2) 0.3199(3) 0.0254(11) Uani 1 1 d . . . E 2
H16A H 0.4498 0.8907 0.3347 0.038 Uiso 1 1 calc R U . E 2
H16B H 0.4564 0.8359 0.3006 0.038 Uiso 1 1 calc R U . E 2
H16C H 0.5148 0.8812 0.2818 0.038 Uiso 1 1 calc R U . E 2
C17 C 0.5248(4) 0.8245(2) 0.4441(3) 0.0295(12) Uani 1 1 d . . . E 2
H17A H 0.4810 0.8458 0.4590 0.044 Uiso 1 1 calc R U . E 2
H17B H 0.5720 0.8169 0.4871 0.044 Uiso 1 1 calc R U . E 2
H17C H 0.4974 0.7930 0.4231 0.044 Uiso 1 1 calc R U . E 2
C18 C 0.3922(3) 0.74456(17) 0.2461(3) 0.0173(10) Uani 1 1 d . . . F 2
C19 C 0.2938(3) 0.75213(19) 0.3348(3) 0.0206(10) Uani 1 1 d . . . G 2
H19A H 0.3484 0.7441 0.3715 0.025 Uiso 1 1 calc R U . G 2
H19B H 0.2510 0.7252 0.3372 0.025 Uiso 1 1 calc R U . G 2
C20 C 0.2582(3) 0.80217(19) 0.3554(3) 0.0214(10) Uani 1 1 d . . . G 2
C21 C 0.2151(3) 0.8033(2) 0.4124(3) 0.0308(13) Uani 1 1 d . . . G 2
H21 H 0.2045 0.7728 0.4352 0.037 Uiso 1 1 calc R U . G 2
C22 C 0.1876(4) 0.8485(3) 0.4362(4) 0.0424(16) Uani 1 1 d . . . G 2
H22 H 0.1605 0.8490 0.4765 0.051 Uiso 1 1 calc R U . G 2
C23 C 0.1996(4) 0.8928(3) 0.4015(4) 0.0461(18) Uani 1 1 d . . . G 2
H23 H 0.1800 0.9238 0.4175 0.055 Uiso 1 1 calc R U . G 2
C24 C 0.2395(4) 0.8925(2) 0.3443(4) 0.0383(15) Uani 1 1 d . . . G 2
H24 H 0.2470 0.9232 0.3205 0.046 Uiso 1 1 calc R U . G 2
C25 C 0.2692(4) 0.8475(2) 0.3204(3) 0.0283(12) Uani 1 1 d . . . G 2
H25 H 0.2970 0.8477 0.2805 0.034 Uiso 1 1 calc R U . G 2
C26 C 0.2492(3) 0.75854(19) 0.1973(3) 0.0204(10) Uani 1 1 d . . . H 2
C27 C 0.0934(3) 0.75366(19) 0.1297(3) 0.0192(10) Uani 1 1 d . . . I 2
C28 C 0.1047(4) 0.6992(2) 0.1069(4) 0.0391(15) Uani 1 1 d . . . I 2
H28A H 0.0565 0.6902 0.0653 0.059 Uiso 1 1 calc R U . I 2
H28B H 0.1044 0.6766 0.1482 0.059 Uiso 1 1 calc R U . I 2
H28C H 0.1604 0.6958 0.0924 0.059 Uiso 1 1 calc R U . I 2
C29 C 0.0953(4) 0.7895(2) 0.0663(3) 0.0285(12) Uani 1 1 d . . . I 2
H29A H 0.0485 0.7804 0.0238 0.043 Uiso 1 1 calc R U . I 2
H29B H 0.1519 0.7868 0.0532 0.043 Uiso 1 1 calc R U . I 2
H29C H 0.0867 0.8241 0.0812 0.043 Uiso 1 1 calc R U . I 2
C30 C 0.0073(3) 0.7589(2) 0.1527(3) 0.0324(14) Uani 1 1 d . . . I 2
H30A H 0.0031 0.7928 0.1724 0.049 Uiso 1 1 calc R U . I 2
H30B H 0.0047 0.7338 0.1905 0.049 Uiso 1 1 calc R U . I 2
H30C H -0.0413 0.7535 0.1100 0.049 Uiso 1 1 calc R U . I 2
C31 C 0.4343(3) 0.7490(2) 0.1228(3) 0.0202(11) Uani 1 1 d . . . J 2
C32 C 0.3832(3) 0.7468(2) 0.0435(3) 0.0253(11) Uani 1 1 d . . . J 2
H32A H 0.3451 0.7171 0.0363 0.038 Uiso 1 1 calc R U . J 2
H32B H 0.4239 0.7446 0.0112 0.038 Uiso 1 1 calc R U . J 2
H32C H 0.3475 0.7773 0.0317 0.038 Uiso 1 1 calc R U . J 2
C33 C 0.4852(4) 0.7987(2) 0.1361(3) 0.0325(13) Uani 1 1 d . . . J 2
H33A H 0.4442 0.8269 0.1332 0.049 Uiso 1 1 calc R U . J 2
H33B H 0.5190 0.8030 0.0987 0.049 Uiso 1 1 calc R U . J 2
H33C H 0.5250 0.7981 0.1849 0.049 Uiso 1 1 calc R U . J 2
C34 C 0.4935(3) 0.7024(2) 0.1410(3) 0.0263(12) Uani 1 1 d . . . J 2
H34A H 0.4574 0.6719 0.1345 0.039 Uiso 1 1 calc R U . J 2
H34B H 0.5272 0.7045 0.1920 0.039 Uiso 1 1 calc R U . J 2
H34C H 0.5336 0.7012 0.1081 0.039 Uiso 1 1 calc R U . J 2
C35 C 0.5598(4) 0.6790(2) 0.4180(3) 0.0246(11) Uani 1 1 d . . . . .
H35 H 0.5743 0.6943 0.4682 0.030 Uiso 1 1 calc R U . . .
C36 C 0.4723(3) 0.66117(19) 0.3865(3) 0.0227(11) Uani 1 1 d . . . . .
H36 H 0.4251 0.6637 0.4141 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4828(3) 0.61581(19) 0.3452(3) 0.0213(11) Uani 1 1 d . . . . .
C38 C 0.6203(3) 0.6443(2) 0.3961(3) 0.0241(11) Uani 1 1 d . . . . .
N1 N 0.6867(3) 0.76027(15) 0.3143(2) 0.0187(9) Uani 1 1 d . . . . .
N2 N 0.6244(3) 0.81833(16) 0.3611(2) 0.0175(8) Uani 1 1 d . . . . .
N3 N 0.7108(3) 0.83418(16) 0.3703(2) 0.0205(9) Uani 1 1 d . . . . .
N4 N 0.8311(3) 0.79488(17) 0.3364(3) 0.0301(11) Uani 1 1 d . . . . .
H4 H 0.8491 0.7668 0.3198 0.036 Uiso 1 1 calc R U . B 2
N5 N 0.3726(3) 0.74786(15) 0.1728(2) 0.0180(9) Uani 1 1 d . . . . .
N6 N 0.2842(3) 0.75724(17) 0.1397(2) 0.0202(9) Uani 1 1 d . . . . .
N7 N 0.1630(3) 0.76670(18) 0.1953(3) 0.0254(10) Uani 1 1 d . . . . .
H7A H 0.1484 0.7800 0.2338 0.030 Uiso 1 1 calc R U . H 2
N8 N 0.3116(3) 0.75204(16) 0.2621(2) 0.0187(9) Uani 1 1 d . . . . .
O1 O 0.6984(2) 0.64138(16) 0.4112(3) 0.0355(10) Uani 1 1 d . . . . .
O2 O 0.5717(2) 0.60826(14) 0.3474(2) 0.0257(8) Uani 1 1 d . . . . .
O3 O 0.4303(3) 0.58547(14) 0.3135(2) 0.0324(9) Uani 1 1 d . . . . .
Pd1 Pd 0.50431(2) 0.72351(2) 0.32638(2) 0.01462(14) Uani 1 1 d . . . . .
C39 C 1.1145(3) 0.51516(19) 0.3384(3) 0.0184(10) Uani 1 1 d . . . . .
C40 C 1.0639(3) 0.43374(19) 0.3867(3) 0.0205(11) Uani 1 1 d . . . . .
C41 C 0.9953(3) 0.4200(2) 0.3180(3) 0.0241(11) Uani 1 1 d . . . . .
H41A H 0.9544 0.3956 0.3304 0.036 Uiso 1 1 calc R U . . .
H41B H 1.0239 0.4052 0.2817 0.036 Uiso 1 1 calc R U . . .
H41C H 0.9635 0.4504 0.2974 0.036 Uiso 1 1 calc R U . . .
C42 C 1.0232(4) 0.4610(2) 0.4418(3) 0.0265(12) Uani 1 1 d . . . . .
H42A H 0.9985 0.4931 0.4209 0.040 Uiso 1 1 calc R U . . .
H42B H 1.0680 0.4673 0.4869 0.040 Uiso 1 1 calc R U . . .
H42C H 0.9767 0.4401 0.4532 0.040 Uiso 1 1 calc R U . . .
C43 C 1.1111(3) 0.3864(2) 0.4217(3) 0.0251(11) Uani 1 1 d . . . . .
H43A H 1.0687 0.3630 0.4345 0.038 Uiso 1 1 calc R U . . .
H43B H 1.1548 0.3956 0.4662 0.038 Uiso 1 1 calc R U . . .
H43C H 1.1401 0.3700 0.3869 0.038 Uiso 1 1 calc R U . . .
C44 C 1.2542(3) 0.49033(18) 0.3533(3) 0.0178(10) Uani 1 1 d . . . . .
C45 C 1.2167(3) 0.57450(18) 0.2928(3) 0.0204(11) Uani 1 1 d . . . . .
H45A H 1.2677 0.5910 0.3253 0.025 Uiso 1 1 calc R U . . .
H45B H 1.1667 0.5980 0.2862 0.025 Uiso 1 1 calc R U . . .
C46 C 1.2369(3) 0.56513(19) 0.2192(3) 0.0220(11) Uani 1 1 d . . . . .
C47 C 1.2248(3) 0.5191(2) 0.1840(3) 0.0247(11) Uani 1 1 d . . . . .
H47 H 1.2036 0.4913 0.2067 0.030 Uiso 1 1 calc R U . . .
C48 C 1.2435(4) 0.5131(2) 0.1146(3) 0.0309(13) Uani 1 1 d . . . . .
H48 H 1.2337 0.4816 0.0900 0.037 Uiso 1 1 calc R U . . .
C49 C 1.2762(4) 0.5530(3) 0.0826(3) 0.0373(15) Uani 1 1 d . . . . .
H49 H 1.2912 0.5488 0.0367 0.045 Uiso 1 1 calc R U . . .
C50 C 1.2873(4) 0.5998(3) 0.1175(4) 0.0430(16) Uani 1 1 d . . . . .
H50 H 1.3080 0.6276 0.0946 0.052 Uiso 1 1 calc R U . . .
C51 C 1.2685(4) 0.6057(2) 0.1848(4) 0.0318(13) Uani 1 1 d . . . . .
H51 H 1.2769 0.6376 0.2084 0.038 Uiso 1 1 calc R U . . .
C52 C 1.3998(3) 0.44991(19) 0.3696(3) 0.0181(10) Uani 1 1 d . . . . .
C53 C 1.4890(4) 0.4678(2) 0.3615(4) 0.0306(13) Uani 1 1 d . . . . .
H53A H 1.4826 0.4851 0.3143 0.046 Uiso 1 1 calc R U . . .
H53B H 1.5279 0.4387 0.3634 0.046 Uiso 1 1 calc R U . . .
H53C H 1.5139 0.4911 0.4015 0.046 Uiso 1 1 calc R U . . .
C54 C 1.3657(4) 0.4092(2) 0.3116(4) 0.0319(13) Uani 1 1 d . . . . .
H54A H 1.3094 0.3966 0.3178 0.048 Uiso 1 1 calc R U . . .
H54B H 1.4078 0.3814 0.3176 0.048 Uiso 1 1 calc R U . . .
H54C H 1.3583 0.4237 0.2625 0.048 Uiso 1 1 calc R U . . .
C55 C 1.4082(4) 0.4283(2) 0.4461(3) 0.0310(13) Uani 1 1 d . . . . .
H55A H 1.4262 0.4550 0.4827 0.046 Uiso 1 1 calc R U . . .
H55B H 1.4521 0.4014 0.4548 0.046 Uiso 1 1 calc R U . . .
H55C H 1.3517 0.4145 0.4502 0.046 Uiso 1 1 calc R U . . .
C56 C 1.0692(3) 0.61868(19) 0.4205(3) 0.0221(11) Uani 1 1 d . . . . .
H56 H 1.0876 0.6071 0.4726 0.026 Uiso 1 1 calc R U . . .
C57 C 0.9795(3) 0.63161(19) 0.3892(3) 0.0213(10) Uani 1 1 d . . . . .
H57 H 0.9348 0.6294 0.4193 0.026 Uiso 1 1 calc R U . . .
C58 C 0.9797(3) 0.6739(2) 0.3400(3) 0.0238(11) Uani 1 1 d . . . . .
C59 C 1.1225(3) 0.6545(2) 0.3915(3) 0.0225(11) Uani 1 1 d . . . . .
C60 C 0.8985(3) 0.54609(17) 0.2605(3) 0.0183(10) Uani 1 1 d . . . . .
C61 C 0.8047(3) 0.5413(2) 0.3532(3) 0.0227(11) Uani 1 1 d . . . . .
H61A H 0.7611 0.5680 0.3544 0.027 Uiso 1 1 calc R U . . .
H61B H 0.8600 0.5513 0.3875 0.027 Uiso 1 1 calc R U . . .
C62 C 0.7730(3) 0.4923(2) 0.3803(3) 0.0221(11) Uani 1 1 d . . . . .
C63 C 0.7806(3) 0.4460(2) 0.3478(3) 0.0248(11) Uani 1 1 d . . . . .
H63 H 0.8033 0.4440 0.3051 0.030 Uiso 1 1 calc R U . . .
C64 C 0.7544(4) 0.4024(2) 0.3785(4) 0.0325(13) Uani 1 1 d . . . . .
H64 H 0.7590 0.3706 0.3564 0.039 Uiso 1 1 calc R U . . .
C65 C 0.7217(4) 0.4051(2) 0.4416(3) 0.0354(14) Uani 1 1 d . . . . .
H65 H 0.7051 0.3752 0.4627 0.042 Uiso 1 1 calc R U . . .
C66 C 0.7136(4) 0.4515(2) 0.4732(3) 0.0369(14) Uani 1 1 d . . . . .
H66 H 0.6908 0.4535 0.5158 0.044 Uiso 1 1 calc R U . . .
C67 C 0.7385(4) 0.4944(2) 0.4430(3) 0.0322(13) Uani 1 1 d . . . . .
H67 H 0.7323 0.5261 0.4648 0.039 Uiso 1 1 calc R U . . .
C68 C 0.7548(3) 0.53286(19) 0.2157(3) 0.0218(11) Uani 1 1 d . . . . .
C69 C 0.5967(3) 0.5319(2) 0.1500(3) 0.0237(11) Uani 1 1 d . . . . .
C70 C 0.5127(3) 0.5208(2) 0.1743(3) 0.0309(13) Uani 1 1 d . . . . .
H70A H 0.5065 0.5448 0.2125 0.046 Uiso 1 1 calc R U . . .
H70B H 0.5150 0.4864 0.1938 0.046 Uiso 1 1 calc R U . . .
H70C H 0.4627 0.5239 0.1321 0.046 Uiso 1 1 calc R U . . .
C71 C 0.5957(4) 0.5865(2) 0.1232(4) 0.0362(14) Uani 1 1 d . . . . .
H71A H 0.5440 0.5920 0.0831 0.054 Uiso 1 1 calc R U . . .
H71B H 0.6486 0.5931 0.1056 0.054 Uiso 1 1 calc R U . . .
H71C H 0.5938 0.6095 0.1638 0.054 Uiso 1 1 calc R U . . .
C72 C 0.6064(4) 0.4957(2) 0.0887(3) 0.0312(13) Uani 1 1 d . . . . .
H72A H 0.6069 0.4609 0.1063 0.047 Uiso 1 1 calc R U . . .
H72B H 0.6613 0.5028 0.0744 0.047 Uiso 1 1 calc R U . . .
H72C H 0.5572 0.5003 0.0462 0.047 Uiso 1 1 calc R U . . .
C73 C 0.9359(3) 0.5456(2) 0.1354(3) 0.0223(11) Uani 1 1 d . . . . .
C74 C 0.9903(3) 0.59339(19) 0.1501(3) 0.0201(6) Uani 1 1 d . . . . .
H74A H 0.9519 0.6228 0.1390 0.030 Uiso 1 1 calc R U . . .
H74B H 1.0325 0.5938 0.1189 0.030 Uiso 1 1 calc R U . . .
H74C H 1.0218 0.5943 0.2018 0.030 Uiso 1 1 calc R U . . .
C75 C 0.8809(3) 0.54503(19) 0.0570(3) 0.0201(6) Uani 1 1 d . U . . .
H75A H 0.8495 0.5129 0.0475 0.030 Uiso 1 1 calc R U . . .
H75B H 0.9190 0.5490 0.0228 0.030 Uiso 1 1 calc R U . . .
H75C H 0.8388 0.5728 0.0502 0.030 Uiso 1 1 calc R U . . .
C76 C 0.9960(3) 0.4942(2) 0.1621(3) 0.0201(6) Uani 1 1 d . U . . .
H76A H 1.0325 0.4873 0.1274 0.030 Uiso 1 1 calc R U . . .
H76B H 0.9574 0.4654 0.1634 0.030 Uiso 1 1 calc R U . . .
H76C H 1.0334 0.4997 0.2111 0.030 Uiso 1 1 calc R U . . .
N9 N 1.1958(3) 0.52858(15) 0.3286(2) 0.0177(8) Uani 1 1 d . . . . .
N10 N 1.1285(3) 0.46869(15) 0.3660(2) 0.0177(8) Uani 1 1 d . . . . .
N11 N 1.2145(3) 0.45199(15) 0.3760(2) 0.0170(8) Uani 1 1 d . . . . .
N12 N 1.3412(3) 0.49384(16) 0.3568(3) 0.0216(9) Uani 1 1 d . . . . .
H12 H 1.3634 0.5236 0.3512 0.026 Uiso 1 1 calc R U . . .
N13 N 0.8765(3) 0.54321(15) 0.1876(2) 0.0192(9) Uani 1 1 d . . . . .
N14 N 0.7878(3) 0.53506(17) 0.1574(2) 0.0238(9) Uani 1 1 d . . . . .
N15 N 0.8195(3) 0.53873(15) 0.2791(2) 0.0193(9) Uani 1 1 d . . . . .
N16 N 0.6695(3) 0.52443(17) 0.2161(3) 0.0243(10) Uani 1 1 d . . . . .
H16 H 0.6569 0.5141 0.2570 0.029 Uiso 1 1 calc R U . . .
O5 O 1.2005(2) 0.66195(15) 0.4042(2) 0.0282(9) Uani 1 1 d . . . . .
O6 O 1.0668(2) 0.68511(13) 0.3390(2) 0.0228(8) Uani 1 1 d . . . . .
O7 O 0.9220(3) 0.69904(15) 0.3043(3) 0.0342(10) Uani 1 1 d . . . . .
Pd2 Pd 1.01344(2) 0.56732(2) 0.33629(2) 0.01590(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.337(6) . ?
C1 N1 1.382(6) . ?
C1 Pd1 2.087(5) . ?
C2 N3 1.307(7) . ?
C2 N4 1.349(7) . ?
C2 N1 1.383(6) . ?
C3 N1 1.464(6) . ?
C3 C4 1.519(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.389(8) . ?
C4 C5 1.407(8) . ?
C5 C6 1.373(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N4 1.470(6) . ?
C10 C11 1.519(7) . ?
C10 C13 1.521(8) . ?
C10 C12 1.522(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N2 1.490(6) . ?
C14 C15 1.520(7) . ?
C14 C16 1.532(7) . ?
C14 C17 1.535(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.337(7) . ?
C18 N8 1.384(6) . ?
C18 Pd1 2.109(5) . ?
C19 N8 1.454(6) . ?
C19 C20 1.525(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.392(8) . ?
C20 C25 1.401(8) . ?
C21 C22 1.382(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.361(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 N6 1.322(7) . ?
C26 N7 1.365(7) . ?
C26 N8 1.382(7) . ?
C27 N7 1.483(7) . ?
C27 C30 1.521(7) . ?
C27 C29 1.527(7) . ?
C27 C28 1.530(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N5 1.499(6) . ?
C31 C32 1.517(7) . ?
C31 C33 1.533(8) . ?
C31 C34 1.538(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.447(8) . ?
C35 C38 1.450(8) . ?
C35 Pd1 2.098(5) . ?
C35 H35 1.0000 . ?
C36 C37 1.461(7) . ?
C36 Pd1 2.127(5) . ?
C36 H36 1.0000 . ?
C37 O3 1.206(7) . ?
C37 O2 1.405(6) . ?
C38 O1 1.198(7) . ?
C38 O2 1.416(7) . ?
N2 N3 1.395(6) . ?
N4 H4 0.8800 . ?
N5 N6 1.406(6) . ?
N7 H7A 0.8800 . ?
C39 N10 1.335(7) . ?
C39 N9 1.381(6) . ?
C39 Pd2 2.101(5) . ?
C40 N10 1.493(6) . ?
C40 C42 1.519(7) . ?
C40 C41 1.519(7) . ?
C40 C43 1.528(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N11 1.315(6) . ?
C44 N12 1.358(6) . ?
C44 N9 1.375(6) . ?
C45 N9 1.465(6) . ?
C45 C46 1.506(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.380(8) . ?
C46 C51 1.404(7) . ?
C47 C48 1.407(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.370(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 N12 1.471(6) . ?
C52 C55 1.521(7) . ?
C52 C53 1.522(7) . ?
C52 C54 1.537(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.438(7) . ?
C56 C59 1.454(7) . ?
C56 Pd2 2.114(5) . ?
C56 H56 1.0000 . ?
C57 C58 1.453(8) . ?
C57 Pd2 2.103(5) . ?
C57 H57 1.0000 . ?
C58 O7 1.197(7) . ?
C58 O6 1.408(6) . ?
C59 O5 1.211(6) . ?
C59 O6 1.411(6) . ?
C60 N13 1.329(7) . ?
C60 N15 1.382(6) . ?
C60 Pd2 2.099(5) . ?
C61 N15 1.462(7) . ?
C61 C62 1.521(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.390(8) . ?
C62 C67 1.405(8) . ?
C63 C64 1.396(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.397(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.368(9) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 N14 1.315(7) . ?
C68 N16 1.361(7) . ?
C68 N15 1.381(7) . ?
C69 N16 1.491(7) . ?
C69 C70 1.522(7) . ?
C69 C72 1.532(8) . ?
C69 C71 1.533(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N13 1.504(6) . ?
C73 C74 1.520(7) . ?
C73 C75 1.521(7) . ?
C73 C76 1.668(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N10 N11 1.395(6) . ?
N12 H12 0.8800 . ?
N13 N14 1.394(6) . ?
N16 H16 0.8800 . ?

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 C1 N1 102.6(4) . . ?
N2 C1 Pd1 130.3(4) . . ?
N1 C1 Pd1 124.6(3) . . ?
N3 C2 N4 126.7(5) . . ?
N3 C2 N1 110.8(4) . . ?
N4 C2 N1 122.5(5) . . ?
N1 C3 C4 114.0(4) . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.6 . . ?
C9 C4 C5 117.6(5) . . ?
C9 C4 C3 124.1(5) . . ?
C5 C4 C3 118.3(5) . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.6(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 117.8(6) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 121.8(5) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
N4 C10 C11 106.3(4) . . ?
N4 C10 C13 109.8(5) . . ?
C11 C10 C13 110.3(5) . . ?
N4 C10 C12 110.1(5) . . ?
C11 C10 C12 109.4(5) . . ?
C13 C10 C12 110.9(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 109.4(4) . . ?
N2 C14 C16 108.0(4) . . ?
C15 C14 C16 110.1(4) . . ?
N2 C14 C17 108.7(4) . . ?
C15 C14 C17 110.1(4) . . ?
C16 C14 C17 110.5(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 N8 102.1(4) . . ?
N5 C18 Pd1 134.7(4) . . ?
N8 C18 Pd1 122.6(4) . . ?
N8 C19 C20 113.7(4) . . ?
N8 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N8 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C25 118.4(5) . . ?
C21 C20 C19 119.1(5) . . ?
C25 C20 C19 122.5(5) . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 119.8(6) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
N6 C26 N7 125.6(5) . . ?
N6 C26 N8 111.6(4) . . ?
N7 C26 N8 122.8(5) . . ?
N7 C27 C30 106.2(4) . . ?
N7 C27 C29 110.8(4) . . ?
C30 C27 C29 110.1(4) . . ?
N7 C27 C28 109.9(4) . . ?
C30 C27 C28 109.6(5) . . ?
C29 C27 C28 110.2(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 109.8(4) . . ?
N5 C31 C33 107.9(4) . . ?
C32 C31 C33 109.3(5) . . ?
N5 C31 C34 107.0(4) . . ?
C32 C31 C34 109.9(4) . . ?
C33 C31 C34 112.9(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C38 107.5(5) . . ?
C36 C35 Pd1 71.1(3) . . ?
C38 C35 Pd1 107.5(4) . . ?
C36 C35 H35 120.2 . . ?
C38 C35 H35 120.2 . . ?
Pd1 C35 H35 120.2 . . ?
C35 C36 C37 105.7(5) . . ?
C35 C36 Pd1 68.9(3) . . ?
C37 C36 Pd1 106.8(3) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 H36 121.2 . . ?
Pd1 C36 H36 121.2 . . ?
O3 C37 O2 118.9(5) . . ?
O3 C37 C36 131.4(5) . . ?
O2 C37 C36 109.7(4) . . ?
O1 C38 O2 118.5(5) . . ?
O1 C38 C35 132.7(5) . . ?
O2 C38 C35 108.7(4) . . ?
C1 N1 C2 108.9(4) . . ?
C1 N1 C3 127.4(4) . . ?
C2 N1 C3 123.7(4) . . ?
C1 N2 N3 114.3(4) . . ?
C1 N2 C14 127.6(4) . . ?
N3 N2 C14 118.1(4) . . ?
C2 N3 N2 103.4(4) . . ?
C2 N4 C10 123.8(4) . . ?
C2 N4 H4 118.1 . . ?
C10 N4 H4 118.1 . . ?
C18 N5 N6 115.6(4) . . ?
C18 N5 C31 127.9(4) . . ?
N6 N5 C31 116.0(4) . . ?
C26 N6 N5 101.7(4) . . ?
C26 N7 C27 121.5(4) . . ?
C26 N7 H7A 119.2 . . ?
C27 N7 H7A 119.2 . . ?
C26 N8 C18 109.0(4) . . ?
C26 N8 C19 124.8(4) . . ?
C18 N8 C19 126.2(4) . . ?
C37 O2 C38 107.8(4) . . ?
C1 Pd1 C35 99.8(2) . . ?
C1 Pd1 C18 111.13(19) . . ?
C35 Pd1 C18 148.4(2) . . ?
C1 Pd1 C36 139.8(2) . . ?
C35 Pd1 C36 40.0(2) . . ?
C18 Pd1 C36 108.7(2) . . ?
N10 C39 N9 102.4(4) . . ?
N10 C39 Pd2 132.2(4) . . ?
N9 C39 Pd2 123.2(3) . . ?
N10 C40 C42 107.6(4) . . ?
N10 C40 C41 108.6(4) . . ?
C42 C40 C41 111.2(4) . . ?
N10 C40 C43 109.3(4) . . ?
C42 C40 C43 109.9(4) . . ?
C41 C40 C43 110.2(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N11 C44 N12 125.9(5) . . ?
N11 C44 N9 110.4(4) . . ?
N12 C44 N9 123.6(4) . . ?
N9 C45 C46 113.6(4) . . ?
N9 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
N9 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C51 119.0(5) . . ?
C47 C46 C45 123.2(5) . . ?
C51 C46 C45 117.8(5) . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.8(6) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.0(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.2(6) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C46 120.7(6) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
N12 C52 C55 111.4(4) . . ?
N12 C52 C53 107.1(4) . . ?
C55 C52 C53 109.5(5) . . ?
N12 C52 C54 109.8(4) . . ?
C55 C52 C54 109.9(5) . . ?
C53 C52 C54 109.1(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C59 106.8(4) . . ?
C57 C56 Pd2 69.7(3) . . ?
C59 C56 Pd2 108.5(3) . . ?
C57 C56 H56 120.3 . . ?
C59 C56 H56 120.3 . . ?
Pd2 C56 H56 120.3 . . ?
C56 C57 C58 107.2(4) . . ?
C56 C57 Pd2 70.5(3) . . ?
C58 C57 Pd2 106.8(4) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
Pd2 C57 H57 120.5 . . ?
O7 C58 O6 119.3(5) . . ?
O7 C58 C57 132.2(5) . . ?
O6 C58 C57 108.6(4) . . ?
O5 C59 O6 118.6(5) . . ?
O5 C59 C56 132.8(5) . . ?
O6 C59 C56 108.6(4) . . ?
N13 C60 N15 102.5(4) . . ?
N13 C60 Pd2 133.4(4) . . ?
N15 C60 Pd2 123.5(4) . . ?
N15 C61 C62 114.5(4) . . ?
N15 C61 H61A 108.6 . . ?
C62 C61 H61A 108.6 . . ?
N15 C61 H61B 108.6 . . ?
C62 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C63 C62 C67 119.3(5) . . ?
C63 C62 C61 122.8(5) . . ?
C67 C62 C61 117.9(5) . . ?
C62 C63 C64 119.2(5) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C65 120.6(6) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 119.7(6) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 120.0(6) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C62 121.1(6) . . ?
C66 C67 H67 119.4 . . ?
C62 C67 H67 119.4 . . ?
N14 C68 N16 126.3(5) . . ?
N14 C68 N15 110.7(4) . . ?
N16 C68 N15 122.9(5) . . ?
N16 C69 C70 106.2(4) . . ?
N16 C69 C72 110.3(4) . . ?
C70 C69 C72 110.3(5) . . ?
N16 C69 C71 110.1(4) . . ?
C70 C69 C71 109.8(5) . . ?
C72 C69 C71 110.0(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N13 C73 C74 109.1(4) . . ?
N13 C73 C75 109.2(4) . . ?
C74 C73 C75 110.6(4) . . ?
N13 C73 C76 99.6(4) . . ?
C74 C73 C76 111.8(4) . . ?
C75 C73 C76 115.9(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C44 N9 C39 109.4(4) . . ?
C44 N9 C45 124.3(4) . . ?
C39 N9 C45 126.1(4) . . ?
C39 N10 N11 114.4(4) . . ?
C39 N10 C40 127.9(4) . . ?
N11 N10 C40 117.8(4) . . ?
C44 N11 N10 103.3(4) . . ?
C44 N12 C52 122.7(4) . . ?
C44 N12 H12 118.6 . . ?
C52 N12 H12 118.6 . . ?
C60 N13 N14 115.0(4) . . ?
C60 N13 C73 127.8(4) . . ?
N14 N13 C73 117.2(4) . . ?
C68 N14 N13 102.8(4) . . ?
C68 N15 C60 109.0(4) . . ?
C68 N15 C61 125.0(4) . . ?
C60 N15 C61 125.8(4) . . ?
C68 N16 C69 122.8(4) . . ?
C68 N16 H16 118.6 . . ?
C69 N16 H16 118.6 . . ?
C58 O6 C59 108.5(4) . . ?
C60 Pd2 C39 111.41(19) . . ?
C60 Pd2 C57 105.23(19) . . ?
C39 Pd2 C57 143.1(2) . . ?
C60 Pd2 C56 145.1(2) . . ?
C39 Pd2 C56 103.3(2) . . ?
C57 Pd2 C56 39.9(2) . . ?

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
N1 C3_b C4_b C9_b -8.9(7) . . . . ?
N1 C3 C4 C5 172.1(5) . . . . ?
C9 C4 C5 C6 -2.3(8) . . . . ?
C3 C4 C5 C6 176.8(5) . . . . ?
C4 C5 C6 C7 0.8(9) . . . . ?
C5 C6 C7 C8 1.9(9) . . . . ?
C6 C7 C8 C9 -3.1(9) . . . . ?
C7 C8 C9 C4 1.7(9) . . . . ?
C5 C4 C9 C8 1.1(8) . . . . ?
C3 C4 C9 C8 -178.0(5) . . . . ?
N8 C19 C20 C21 161.4(5) . . . . ?
N8 C19 C20 C25 -20.4(7) . . . . ?
C25 C20 C21 C22 -3.0(8) . . . . ?
C19 C20 C21 C22 175.2(5) . . . . ?
C20 C21 C22 C23 2.6(9) . . . . ?
C21 C22 C23 C24 -0.8(10) . . . . ?
C22 C23 C24 C25 -0.5(10) . . . . ?
C23 C24 C25 C20 0.0(9) . . . . ?
C21 C20 C25 C24 1.7(8) . . . . ?
C19 C20 C25 C24 -176.5(5) . . . . ?
C38 C35 C36 C37 -0.6(6) . . . . ?
Pd1 C35 C36 C37 102.3(4) . . . . ?
C38 C35 C36 Pd1 -103.0(4) . . . . ?
C35 C36 C37 O3 174.2(6) . . . . ?
Pd1 C36 C37 O3 -113.6(6) . . . . ?
C35 C36 C37 O2 -3.6(6) . . . . ?
Pd1 C36 C37 O2 68.6(4) . . . . ?
C36 C35 C38 O1 -175.3(6) . . . . ?
Pd1 C35 C38 O1 109.6(6) . . . . ?
C36 C35 C38 O2 4.6(6) . . . . ?
Pd1 C35 C38 O2 -70.4(4) . . . . ?
N2 C1 N1 C2 1.3(5) . . . . ?
Pd1 C1 N1 C2 -162.2(4) . . . . ?
N2 C1 N1 C3 -177.5(5) . . . . ?
Pd1 C1 N1 C3 19.0(7) . . . . ?
N3 C2 N1 C1 -1.0(6) . . . . ?
N4 C2 N1 C1 179.1(5) . . . . ?
N3 C2 N1 C3 177.8(5) . . . . ?
N4 C2 N1 C3 -2.0(8) . . . . ?
C4 C3 N1 C1 110.1(6) . . . . ?
C4 C3 N1 C2 -68.5(6) . . . . ?
N1 C1 N2 N3 -1.2(5) . . . . ?
Pd1 C1 N2 N3 161.0(4) . . . . ?
N1 C1 N2 C14 177.4(4) . . . . ?
Pd1 C1 N2 C14 -20.4(8) . . . . ?
C15 C14 N2 C1 -179.4(5) . . . . ?
C16 C14 N2 C1 -59.5(6) . . . . ?
C17 C14 N2 C1 60.4(7) . . . . ?
C15 C14 N2 N3 -0.9(6) . . . . ?
C16 C14 N2 N3 119.0(5) . . . . ?
C17 C14 N2 N3 -121.1(5) . . . . ?
N4 C2 N3 N2 -179.9(5) . . . . ?
N1 C2 N3 N2 0.3(6) . . . . ?
C1 N2 N3 C2 0.6(6) . . . . ?
C14 N2 N3 C2 -178.1(4) . . . . ?
N3 C2 N4 C10 -6.4(9) . . . . ?
N1 C2 N4 C10 173.4(5) . . . . ?
C11 C10 N4 C2 -173.4(6) . . . . ?
C13 C10 N4 C2 67.3(7) . . . . ?
C12 C10 N4 C2 -55.0(7) . . . . ?
N8 C18 N5 N6 0.2(5) . . . . ?
Pd1 C18 N5 N6 171.6(4) . . . . ?
N8 C18 N5 C31 172.2(4) . . . . ?
Pd1 C18 N5 C31 -16.5(8) . . . . ?
C32 C31 N5 C18 173.4(5) . . . . ?
C33 C31 N5 C18 -67.7(6) . . . . ?
C34 C31 N5 C18 54.1(6) . . . . ?
C32 C31 N5 N6 -14.7(6) . . . . ?
C33 C31 N5 N6 104.2(5) . . . . ?
C34 C31 N5 N6 -134.0(4) . . . . ?
N7 C26 N6 N5 179.9(5) . . . . ?
N8 C26 N6 N5 1.8(5) . . . . ?
C18 N5 N6 C26 -1.3(5) . . . . ?
C31 N5 N6 C26 -174.2(4) . . . . ?
N6 C26 N7 C27 26.8(8) . . . . ?
N8 C26 N7 C27 -155.2(5) . . . . ?
C30 C27 N7 C26 169.9(5) . . . . ?
C29 C27 N7 C26 -70.6(6) . . . . ?
C28 C27 N7 C26 51.5(7) . . . . ?
N6 C26 N8 C18 -1.8(6) . . . . ?
N7 C26 N8 C18 180.0(5) . . . . ?
N6 C26 N8 C19 179.3(4) . . . . ?
N7 C26 N8 C19 1.1(8) . . . . ?
N5 C18 N8 C26 0.9(5) . . . . ?
Pd1 C18 N8 C26 -171.8(3) . . . . ?
N5 C18 N8 C19 179.7(4) . . . . ?
Pd1 C18 N8 C19 7.0(7) . . . . ?
C20 C19 N8 C26 -62.9(6) . . . . ?
C20 C19 N8 C18 118.4(5) . . . . ?
O3 C37 O2 C38 -171.6(5) . . . . ?
C36 C37 O2 C38 6.5(5) . . . . ?
O1 C38 O2 C37 173.1(5) . . . . ?
C35 C38 O2 C37 -6.9(5) . . . . ?
N9 C45 C46 C47 8.8(7) . . . . ?
N9 C45 C46 C51 -172.1(5) . . . . ?
C51 C46 C47 C48 -0.2(8) . . . . ?
C45 C46 C47 C48 178.9(5) . . . . ?
C46 C47 C48 C49 1.6(8) . . . . ?
C47 C48 C49 C50 -2.6(9) . . . . ?
C48 C49 C50 C51 2.1(10) . . . . ?
C49 C50 C51 C46 -0.7(9) . . . . ?
C47 C46 C51 C50 -0.2(8) . . . . ?
C45 C46 C51 C50 -179.4(5) . . . . ?
C59 C56 C57 C58 1.8(6) . . . . ?
Pd2 C56 C57 C58 -102.2(4) . . . . ?
C59 C56 C57 Pd2 104.0(4) . . . . ?
C56 C57 C58 O7 -176.3(6) . . . . ?
Pd2 C57 C58 O7 109.5(6) . . . . ?
C56 C57 C58 O6 2.4(6) . . . . ?
Pd2 C57 C58 O6 -71.8(4) . . . . ?
C57 C56 C59 O5 174.3(6) . . . . ?
Pd2 C56 C59 O5 -112.1(6) . . . . ?
C57 C56 C59 O6 -5.3(6) . . . . ?
Pd2 C56 C59 O6 68.3(4) . . . . ?
N15 C61 C62 C63 17.3(7) . . . . ?
N15 C61 C62 C67 -165.8(5) . . . . ?
C67 C62 C63 C64 -0.6(8) . . . . ?
C61 C62 C63 C64 176.3(5) . . . . ?
C62 C63 C64 C65 -0.5(9) . . . . ?
C63 C64 C65 C66 1.2(9) . . . . ?
C64 C65 C66 C67 -0.7(9) . . . . ?
C65 C66 C67 C62 -0.5(9) . . . . ?
C63 C62 C67 C66 1.1(9) . . . . ?
C61 C62 C67 C66 -176.0(5) . . . . ?
N11 C44 N9 C39 2.4(6) . . . . ?
N12 C44 N9 C39 -174.2(5) . . . . ?
N11 C44 N9 C45 -173.5(4) . . . . ?
N12 C44 N9 C45 9.8(8) . . . . ?
N10 C39 N9 C44 -2.3(5) . . . . ?
Pd2 C39 N9 C44 162.9(3) . . . . ?
N10 C39 N9 C45 173.6(5) . . . . ?
Pd2 C39 N9 C45 -21.2(7) . . . . ?
C46 C45 N9 C44 66.1(6) . . . . ?
C46 C45 N9 C39 -109.2(5) . . . . ?
N9 C39 N10 N11 1.5(5) . . . . ?
Pd2 C39 N10 N11 -161.7(4) . . . . ?
N9 C39 N10 C40 -178.7(5) . . . . ?
Pd2 C39 N10 C40 18.1(8) . . . . ?
C42 C40 N10 C39 -56.0(7) . . . . ?
C41 C40 N10 C39 64.4(6) . . . . ?
C43 C40 N10 C39 -175.3(5) . . . . ?
C42 C40 N10 N11 123.8(5) . . . . ?
C41 C40 N10 N11 -115.8(5) . . . . ?
C43 C40 N10 N11 4.5(6) . . . . ?
N12 C44 N11 N10 175.2(5) . . . . ?
N9 C44 N11 N10 -1.4(5) . . . . ?
C39 N10 N11 C44 -0.1(6) . . . . ?
C40 N10 N11 C44 -179.9(4) . . . . ?
N11 C44 N12 C52 16.0(8) . . . . ?
N9 C44 N12 C52 -167.9(5) . . . . ?
C55 C52 N12 C44 -66.5(6) . . . . ?
C53 C52 N12 C44 173.8(5) . . . . ?
C54 C52 N12 C44 55.5(6) . . . . ?
N15 C60 N13 N14 0.8(5) . . . . ?
Pd2 C60 N13 N14 -169.9(4) . . . . ?
N15 C60 N13 C73 -176.5(4) . . . . ?
Pd2 C60 N13 C73 12.8(8) . . . . ?
C74 C73 N13 C60 -54.4(6) . . . . ?
C75 C73 N13 C60 -175.4(4) . . . . ?
C76 C73 N13 C60 62.8(6) . . . . ?
C74 C73 N13 N14 128.4(5) . . . . ?
C75 C73 N13 N14 7.4(6) . . . . ?
C76 C73 N13 N14 -114.4(4) . . . . ?
N16 C68 N14 N13 -178.7(5) . . . . ?
N15 C68 N14 N13 -0.7(5) . . . . ?
C60 N13 N14 C68 -0.1(6) . . . . ?
C73 N13 N14 C68 177.5(4) . . . . ?
N14 C68 N15 C60 1.2(6) . . . . ?
N16 C68 N15 C60 179.3(5) . . . . ?
N14 C68 N15 C61 176.1(4) . . . . ?
N16 C68 N15 C61 -5.8(8) . . . . ?
N13 C60 N15 C68 -1.1(5) . . . . ?
Pd2 C60 N15 C68 170.8(3) . . . . ?
N13 C60 N15 C61 -176.0(4) . . . . ?
Pd2 C60 N15 C61 -4.1(6) . . . . ?
C62 C61 N15 C68 67.9(6) . . . . ?
C62 C61 N15 C60 -118.1(5) . . . . ?
N14 C68 N16 C69 -19.3(8) . . . . ?
N15 C68 N16 C69 162.9(5) . . . . ?
C70 C69 N16 C68 -177.6(5) . . . . ?
C72 C69 N16 C68 62.8(6) . . . . ?
C71 C69 N16 C68 -58.8(7) . . . . ?
O7 C58 O6 C59 173.2(5) . . . . ?
C57 C58 O6 C59 -5.8(5) . . . . ?
O5 C59 O6 C58 -172.8(5) . . . . ?
C56 C59 O6 C58 6.9(5) . . . . ?

_refine_diff_density_max         12.106
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.237

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_PLAT094_1c                  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....      15.04 Report
RESPONSE: The high residual density is due to the overall mediocre quality 
of the structure because of the small crystal size. The residual density 
is unrelated to any missing atoms.

;
_vrf_PLAT097_1c                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      12.11 eA-3  
RESPONSE: The high residual density is due to the overall mediocre quality 
of the structure because of the small crystal size. The residual density 
is unrelated to any missing atoms.
;
_vrf_PLAT971_1c                  
;
PROBLEM: Check Calcd Resid. Dens.  1.40Ang From C34            12.11 eA-3  
RESPONSE: The high residual density is due to the overall mediocre quality 
of the structure because of the small crystal size. The residual density 
is unrelated to any missing atoms.
;
_vrf_PLAT973_1c                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd2       5.07 eA-3  
RESPONSE: The high residual density is due to the overall mediocre quality 
of the structure because of the small crystal size. The residual density 
is unrelated to any missing atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_myl002a_pl
_database_code_depnum_ccdc_archive 'CCDC 2277757'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H94 Cl2 N16 O6 Pd2'
_chemical_formula_weight         1335.14

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.866(5)
_cell_length_b                   11.513(3)
_cell_length_c                   29.853(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7172(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8235
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      20.4

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             2792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5042
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120181
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7827
_reflns_number_gt                4863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7827
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2035
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.50541(2) 0.43284(4) 0.34816(2) 0.05127(17) Uani 1 1 d . . . . .
C1 C 0.4399(2) 0.3426(4) 0.38715(16) 0.0549(12) Uani 1 1 d . . . . .
C2 C 0.3667(2) 0.3108(4) 0.44161(16) 0.0568(12) Uani 1 1 d . . . . .
C3 C 0.4415(3) 0.4787(6) 0.45335(19) 0.092(2) Uani 1 1 d . . . . .
H3A H 0.4604 0.4504 0.4814 0.138 Uiso 1 1 calc R U . . .
H3B H 0.4066 0.5327 0.4602 0.138 Uiso 1 1 calc R U . . .
H3C H 0.4744 0.5188 0.4357 0.138 Uiso 1 1 calc R U . . .
C4 C 0.4035(3) 0.1675(5) 0.3412(2) 0.0707(16) Uani 1 1 d . . . . .
C5 C 0.4716(3) 0.1563(5) 0.3228(3) 0.089(2) Uani 1 1 d . . . . .
H5A H 0.4887 0.2337 0.3161 0.134 Uiso 1 1 calc R U . . .
H5B H 0.4710 0.1097 0.2953 0.134 Uiso 1 1 calc R U . . .
H5C H 0.4989 0.1183 0.3451 0.134 Uiso 1 1 calc R U . . .
C6 C 0.3567(3) 0.2184(7) 0.3061(2) 0.099(2) Uani 1 1 d . . . . .
H6A H 0.3142 0.2273 0.3195 0.148 Uiso 1 1 calc R U . . .
H6B H 0.3540 0.1658 0.2803 0.148 Uiso 1 1 calc R U . . .
H6C H 0.3724 0.2944 0.2961 0.148 Uiso 1 1 calc R U . . .
C7 C 0.3799(4) 0.0477(6) 0.3576(3) 0.105(3) Uani 1 1 d . . . . .
H7A H 0.4054 0.0234 0.3835 0.157 Uiso 1 1 calc R U . . .
H7B H 0.3847 -0.0093 0.3335 0.157 Uiso 1 1 calc R U . . .
H7C H 0.3347 0.0532 0.3662 0.157 Uiso 1 1 calc R U . . .
C8 C 0.2226(3) 0.2943(8) 0.4570(2) 0.111(3) Uani 1 1 d . . . . .
H8A H 0.2146 0.3781 0.4556 0.167 Uiso 1 1 calc R U . . .
H8B H 0.1830 0.2539 0.4652 0.167 Uiso 1 1 calc R U . . .
H8C H 0.2373 0.2668 0.4277 0.167 Uiso 1 1 calc R U . . .
C9 C 0.2741(3) 0.2694(5) 0.49219(18) 0.0642(14) Uani 1 1 d . . . . .
C10 C 0.2538(3) 0.3151(6) 0.53739(19) 0.088(2) Uani 1 1 d . . . . .
H10A H 0.2867 0.2962 0.5597 0.132 Uiso 1 1 calc R U . . .
H10B H 0.2131 0.2792 0.5461 0.132 Uiso 1 1 calc R U . . .
H10C H 0.2485 0.3996 0.5358 0.132 Uiso 1 1 calc R U . . .
C11 C 0.2864(5) 0.1413(6) 0.4956(3) 0.129(3) Uani 1 1 d . . . . .
H11A H 0.3218 0.1273 0.5165 0.193 Uiso 1 1 calc R U . . .
H11B H 0.2976 0.1106 0.4660 0.193 Uiso 1 1 calc R U . . .
H11C H 0.2477 0.1022 0.5066 0.193 Uiso 1 1 calc R U . . .
C12 C 0.4451(2) 0.4886(4) 0.29667(16) 0.0510(12) Uani 1 1 d . . . . .
C13 C 0.3966(2) 0.4864(5) 0.23044(17) 0.0559(12) Uani 1 1 d . . . . .
C14 C 0.4954(2) 0.3624(5) 0.2369(2) 0.0647(14) Uani 1 1 d . . . . .
H14A H 0.5121 0.3925 0.2085 0.097 Uiso 1 1 calc R U . . .
H14B H 0.4763 0.2857 0.2320 0.097 Uiso 1 1 calc R U . . .
H14C H 0.5306 0.3559 0.2586 0.097 Uiso 1 1 calc R U . . .
C15 C 0.3667(2) 0.6353(5) 0.32941(19) 0.0619(14) Uani 1 1 d . . . . .
C16 C 0.3344(3) 0.7382(5) 0.3083(2) 0.0869(19) Uani 1 1 d . . . . .
H16A H 0.3652 0.7803 0.2897 0.130 Uiso 1 1 calc R U . . .
H16B H 0.3182 0.7899 0.3318 0.130 Uiso 1 1 calc R U . . .
H16C H 0.2985 0.7116 0.2897 0.130 Uiso 1 1 calc R U . . .
C17 C 0.4200(3) 0.6766(6) 0.3613(2) 0.0828(18) Uani 1 1 d . . . . .
H17A H 0.4403 0.6091 0.3755 0.124 Uiso 1 1 calc R U . . .
H17B H 0.4015 0.7268 0.3845 0.124 Uiso 1 1 calc R U . . .
H17C H 0.4522 0.7202 0.3443 0.124 Uiso 1 1 calc R U . . .
C18 C 0.3177(3) 0.5604(6) 0.3539(2) 0.084(2) Uani 1 1 d . . . . .
H18A H 0.2869 0.5289 0.3323 0.127 Uiso 1 1 calc R U . . .
H18B H 0.2950 0.6077 0.3761 0.127 Uiso 1 1 calc R U . . .
H18C H 0.3397 0.4963 0.3691 0.127 Uiso 1 1 calc R U . . .
C19 C 0.3250(4) 0.4820(6) 0.1636(2) 0.098(2) Uani 1 1 d . . . . .
C20 C 0.3204(7) 0.6123(8) 0.1585(3) 0.179(6) Uani 1 1 d . . . . .
H20A H 0.3299 0.6497 0.1872 0.269 Uiso 1 1 calc R U . . .
H20B H 0.2770 0.6333 0.1489 0.269 Uiso 1 1 calc R U . . .
H20C H 0.3513 0.6385 0.1359 0.269 Uiso 1 1 calc R U . . .
C21 C 0.2681(4) 0.4308(10) 0.1903(4) 0.169(5) Uani 1 1 d . . . . .
H21A H 0.2654 0.4687 0.2196 0.254 Uiso 1 1 calc R U . . .
H21B H 0.2745 0.3471 0.1944 0.254 Uiso 1 1 calc R U . . .
H21C H 0.2282 0.4441 0.1737 0.254 Uiso 1 1 calc R U . . .
C22 C 0.3299(5) 0.4290(7) 0.1174(2) 0.145(4) Uani 1 1 d . . . . .
H22A H 0.3680 0.4596 0.1022 0.218 Uiso 1 1 calc R U . . .
H22B H 0.2916 0.4488 0.1000 0.218 Uiso 1 1 calc R U . . .
H22C H 0.3334 0.3444 0.1200 0.218 Uiso 1 1 calc R U . . .
C23 C 0.5988(3) 0.6093(6) 0.3438(2) 0.0688(16) Uani 1 1 d . . . . .
C24 C 0.6069(3) 0.5047(5) 0.4088(2) 0.0653(14) Uani 1 1 d . . . . .
C25 C 0.5977(2) 0.4893(5) 0.33183(17) 0.0580(13) Uani 1 1 d . . . . .
H25 H 0.6193 0.4616 0.3039 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6009(2) 0.4230(5) 0.37202(18) 0.0593(13) Uani 1 1 d . . . . .
H26 H 0.6242 0.3470 0.3727 0.071 Uiso 1 1 calc R U . . .
N1 N 0.4165(2) 0.3808(4) 0.42776(13) 0.0566(11) Uani 1 1 d . . . . .
N2 N 0.40380(19) 0.2481(3) 0.38027(14) 0.0568(10) Uani 1 1 d . . . . .
N3 N 0.3571(2) 0.2273(4) 0.41291(15) 0.0629(11) Uani 1 1 d . . . . .
N4 N 0.3333(2) 0.3315(4) 0.47949(14) 0.0711(13) Uani 1 1 d . . . . .
H4 H 0.3477 0.3855 0.4978 0.085 Uiso 1 1 calc R U . . .
N5 N 0.3957(2) 0.5636(3) 0.29416(14) 0.0570(11) Uani 1 1 d . . . . .
N6 N 0.44670(18) 0.4419(3) 0.25438(13) 0.0497(9) Uani 1 1 d . . . . .
N7 N 0.3637(2) 0.5613(4) 0.25328(15) 0.0647(12) Uani 1 1 d . . . . .
N8 N 0.3852(2) 0.4540(4) 0.18681(14) 0.0674(12) Uani 1 1 d . . . . .
H8 H 0.4150 0.4153 0.1723 0.081 Uiso 1 1 calc R U . . .
O1 O 0.5992(2) 0.6947(4) 0.32154(17) 0.1022(16) Uani 1 1 d . . . . .
O2 O 0.6158(2) 0.4940(4) 0.44843(13) 0.0891(13) Uani 1 1 d . . . . .
O3 O 0.60130(18) 0.6176(3) 0.39064(14) 0.0729(11) Uani 1 1 d . . . . .
C28 C 0.4578(7) 0.7613(9) 0.5166(5) 0.139(8) Uani 0.5 1 d G . P . .
H28A H 0.4195 0.7157 0.5080 0.166 Uiso 0.5 1 calc R U P . .
H28B H 0.4826 0.7150 0.5385 0.166 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.4341(7) 0.8881(13) 0.5410(4) 0.401(8) Uani 0.5 1 d G . P . .
Cl2 Cl 0.5046(5) 0.7869(8) 0.4693(4) 0.246(5) Uani 0.5 1 d G . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.074(5) . ?
Pd1 C12 2.088(5) . ?
Pd1 C25 2.090(5) . ?
Pd1 C26 2.120(5) . ?
C1 N2 1.340(6) . ?
C1 N1 1.379(6) . ?
C2 N3 1.303(6) . ?
C2 N4 1.350(6) . ?
C2 N1 1.378(6) . ?
C3 N1 1.459(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.491(6) . ?
C4 C5 1.529(8) . ?
C4 C7 1.544(8) . ?
C4 C6 1.548(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.530(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.476(7) . ?
C9 C11 1.501(8) . ?
C9 C10 1.509(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N5 1.347(6) . ?
C12 N6 1.372(6) . ?
C13 N7 1.296(6) . ?
C13 N6 1.367(6) . ?
C13 N8 1.375(6) . ?
C14 N6 1.464(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N5 1.468(6) . ?
C15 C16 1.501(8) . ?
C15 C18 1.524(8) . ?
C15 C17 1.540(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N8 1.469(8) . ?
C19 C20 1.511(11) . ?
C19 C22 1.513(9) . ?
C19 C21 1.547(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O1 1.187(7) . ?
C23 O3 1.402(7) . ?
C23 C25 1.427(8) . ?
C24 O2 1.203(6) . ?
C24 O3 1.414(7) . ?
C24 C26 1.452(7) . ?
C25 C26 1.424(7) . ?
C25 H25 1.0000 . ?
C26 H26 1.0000 . ?
N2 N3 1.399(6) . ?
N4 H4 0.8800 . ?
N5 N7 1.391(6) . ?
N8 H8 0.8800 . ?
C28 Cl1 1.7039 . ?
C28 Cl2 1.7427 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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 C12 99.78(18) . . ?
C1 Pd1 C25 153.3(2) . . ?
C12 Pd1 C25 106.77(19) . . ?
C1 Pd1 C26 113.8(2) . . ?
C12 Pd1 C26 146.20(19) . . ?
C25 Pd1 C26 39.5(2) . . ?
N2 C1 N1 101.2(4) . . ?
N2 C1 Pd1 133.7(4) . . ?
N1 C1 Pd1 124.6(3) . . ?
N3 C2 N4 127.0(5) . . ?
N3 C2 N1 110.5(4) . . ?
N4 C2 N1 122.5(4) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C5 109.3(5) . . ?
N2 C4 C7 108.0(5) . . ?
C5 C4 C7 109.6(5) . . ?
N2 C4 C6 107.2(5) . . ?
C5 C4 C6 112.0(6) . . ?
C7 C4 C6 110.6(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C11 110.6(5) . . ?
N4 C9 C10 107.2(4) . . ?
C11 C9 C10 109.2(5) . . ?
N4 C9 C8 108.7(5) . . ?
C11 C9 C8 110.5(6) . . ?
C10 C9 C8 110.6(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 N6 102.6(4) . . ?
N5 C12 Pd1 134.4(4) . . ?
N6 C12 Pd1 122.8(3) . . ?
N7 C13 N6 112.2(4) . . ?
N7 C13 N8 126.0(5) . . ?
N6 C13 N8 121.7(5) . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 109.2(5) . . ?
N5 C15 C18 107.6(4) . . ?
C16 C15 C18 110.3(5) . . ?
N5 C15 C17 108.6(4) . . ?
C16 C15 C17 109.9(5) . . ?
C18 C15 C17 111.3(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 C20 108.7(7) . . ?
N8 C19 C22 106.5(6) . . ?
C20 C19 C22 108.1(7) . . ?
N8 C19 C21 109.3(6) . . ?
C20 C19 C21 112.5(8) . . ?
C22 C19 C21 111.6(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 O3 120.1(6) . . ?
O1 C23 C25 131.4(6) . . ?
O3 C23 C25 108.5(5) . . ?
O2 C24 O3 119.0(5) . . ?
O2 C24 C26 133.6(6) . . ?
O3 C24 C26 107.3(5) . . ?
C26 C25 C23 107.9(5) . . ?
C26 C25 Pd1 71.4(3) . . ?
C23 C25 Pd1 105.0(4) . . ?
C26 C25 H25 120.7 . . ?
C23 C25 H25 120.7 . . ?
Pd1 C25 H25 120.7 . . ?
C25 C26 C24 107.1(5) . . ?
C25 C26 Pd1 69.1(3) . . ?
C24 C26 Pd1 107.5(4) . . ?
C25 C26 H26 120.6 . . ?
C24 C26 H26 120.6 . . ?
Pd1 C26 H26 120.6 . . ?
C2 N1 C1 110.2(4) . . ?
C2 N1 C3 124.4(4) . . ?
C1 N1 C3 125.4(4) . . ?
C1 N2 N3 115.1(4) . . ?
C1 N2 C4 128.9(4) . . ?
N3 N2 C4 115.8(4) . . ?
C2 N3 N2 102.9(4) . . ?
C2 N4 C9 124.2(4) . . ?
C2 N4 H4 117.9 . . ?
C9 N4 H4 117.9 . . ?
C12 N5 N7 113.8(4) . . ?
C12 N5 C15 129.5(4) . . ?
N7 N5 C15 116.3(4) . . ?
C13 N6 C12 108.4(4) . . ?
C13 N6 C14 125.4(4) . . ?
C12 N6 C14 126.1(4) . . ?
C13 N7 N5 102.8(4) . . ?
C13 N8 C19 122.3(5) . . ?
C13 N8 H8 118.9 . . ?
C19 N8 H8 118.9 . . ?
C23 O3 C24 108.8(4) . . ?
Cl1 C28 Cl2 111.4 . . ?
Cl1 C28 H28A 109.4 . . ?
Cl2 C28 H28A 109.4 . . ?
Cl1 C28 H28B 109.4 . . ?
Cl2 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?

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
O1 C23 C25 C26 177.2(7) . . . . ?
O3 C23 C25 C26 -1.3(6) . . . . ?
O1 C23 C25 Pd1 -107.9(7) . . . . ?
O3 C23 C25 Pd1 73.6(4) . . . . ?
C23 C25 C26 C24 -2.4(5) . . . . ?
Pd1 C25 C26 C24 -102.6(4) . . . . ?
C23 C25 C26 Pd1 100.2(4) . . . . ?
O2 C24 C26 C25 -173.7(6) . . . . ?
O3 C24 C26 C25 5.2(5) . . . . ?
O2 C24 C26 Pd1 113.4(7) . . . . ?
O3 C24 C26 Pd1 -67.7(4) . . . . ?
N3 C2 N1 C1 1.4(6) . . . . ?
N4 C2 N1 C1 -177.2(5) . . . . ?
N3 C2 N1 C3 -176.9(5) . . . . ?
N4 C2 N1 C3 4.4(8) . . . . ?
N2 C1 N1 C2 -2.5(5) . . . . ?
Pd1 C1 N1 C2 170.5(4) . . . . ?
N2 C1 N1 C3 175.8(5) . . . . ?
Pd1 C1 N1 C3 -11.2(8) . . . . ?
N1 C1 N2 N3 2.9(6) . . . . ?
Pd1 C1 N2 N3 -169.1(4) . . . . ?
N1 C1 N2 C4 178.1(5) . . . . ?
Pd1 C1 N2 C4 6.1(8) . . . . ?
C5 C4 N2 C1 34.3(8) . . . . ?
C7 C4 N2 C1 153.5(6) . . . . ?
C6 C4 N2 C1 -87.3(6) . . . . ?
C5 C4 N2 N3 -150.5(5) . . . . ?
C7 C4 N2 N3 -31.4(7) . . . . ?
C6 C4 N2 N3 87.9(6) . . . . ?
N4 C2 N3 N2 178.9(5) . . . . ?
N1 C2 N3 N2 0.3(6) . . . . ?
C1 N2 N3 C2 -2.1(6) . . . . ?
C4 N2 N3 C2 -178.0(5) . . . . ?
N3 C2 N4 C9 -7.6(9) . . . . ?
N1 C2 N4 C9 170.8(5) . . . . ?
C11 C9 N4 C2 58.7(8) . . . . ?
C10 C9 N4 C2 177.7(5) . . . . ?
C8 C9 N4 C2 -62.7(7) . . . . ?
N6 C12 N5 N7 3.7(5) . . . . ?
Pd1 C12 N5 N7 -171.6(4) . . . . ?
N6 C12 N5 C15 175.5(5) . . . . ?
Pd1 C12 N5 C15 0.2(8) . . . . ?
C16 C15 N5 C12 155.7(5) . . . . ?
C18 C15 N5 C12 -84.6(6) . . . . ?
C17 C15 N5 C12 35.9(7) . . . . ?
C16 C15 N5 N7 -32.7(6) . . . . ?
C18 C15 N5 N7 87.0(6) . . . . ?
C17 C15 N5 N7 -152.4(5) . . . . ?
N7 C13 N6 C12 2.3(6) . . . . ?
N8 C13 N6 C12 -179.0(5) . . . . ?
N7 C13 N6 C14 -175.0(5) . . . . ?
N8 C13 N6 C14 3.7(8) . . . . ?
N5 C12 N6 C13 -3.5(5) . . . . ?
Pd1 C12 N6 C13 172.6(3) . . . . ?
N5 C12 N6 C14 173.8(5) . . . . ?
Pd1 C12 N6 C14 -10.1(6) . . . . ?
N6 C13 N7 N5 0.0(6) . . . . ?
N8 C13 N7 N5 -178.6(5) . . . . ?
C12 N5 N7 C13 -2.4(6) . . . . ?
C15 N5 N7 C13 -175.4(4) . . . . ?
N7 C13 N8 C19 -14.1(9) . . . . ?
N6 C13 N8 C19 167.4(6) . . . . ?
C20 C19 N8 C13 65.5(9) . . . . ?
C22 C19 N8 C13 -178.2(6) . . . . ?
C21 C19 N8 C13 -57.6(8) . . . . ?
O1 C23 O3 C24 -174.1(6) . . . . ?
C25 C23 O3 C24 4.6(6) . . . . ?
O2 C24 O3 C23 173.0(5) . . . . ?
C26 C24 O3 C23 -6.1(6) . . . . ?

_refine_diff_density_max         0.924
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.102

_shelxl_version_number           2014-3

