# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2079916'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-04-25 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT601_2a                  
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         44 Ang**3
RESPONSE: According to the analysis of the residual electron density,
 the voids do not contain solvent molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 Cl4 N4 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H76 Cl8 N4 Pd2'
_chemical_formula_weight         1301.60

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   14.2641(3)
_cell_length_b                   19.0639(4)
_cell_length_c                   22.6150(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6149.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      34.93

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.970
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3093
_exptl_absorpt_correction_T_max  0.3859
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_power             50
_diffrn_source_current           30
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            165577
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         34.648
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13189
_reflns_number_gt                10792
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+5.2166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13189
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_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 0.53120(2) 0.58655(2) 0.50138(2) 0.01188(2) Uani 1 1 d . . . . .
Cl1 Cl 0.60325(2) 0.48284(2) 0.47358(2) 0.01950(6) Uani 1 1 d . . . . .
Cl2 Cl 0.45750(2) 0.68603(2) 0.53163(2) 0.01732(5) Uani 1 1 d . . . . .
N1 N 0.69972(7) 0.67696(6) 0.51715(5) 0.01460(18) Uani 1 1 d . . . . .
C1 C 0.64327(8) 0.63973(6) 0.48047(5) 0.01326(19) Uani 1 1 d . . . . .
N2 N 0.68452(7) 0.64365(5) 0.42663(5) 0.01409(18) Uani 1 1 d . . . . .
C2 C 0.76654(9) 0.68287(7) 0.42989(6) 0.0178(2) Uani 1 1 d . . . . .
H2 H 0.807833 0.693297 0.398123 0.021 Uiso 1 1 calc R U . . .
C3 C 0.77637(9) 0.70324(7) 0.48638(6) 0.0182(2) Uani 1 1 d . . . . .
H3 H 0.826194 0.730410 0.502276 0.022 Uiso 1 1 calc R U . . .
C4 C 0.68580(9) 0.69443(7) 0.57871(6) 0.0161(2) Uani 1 1 d . . . . .
C5 C 0.70898(10) 0.64501(7) 0.62187(6) 0.0192(2) Uani 1 1 d . . . . .
C6 C 0.70694(11) 0.66734(9) 0.68078(6) 0.0252(3) Uani 1 1 d . . . . .
H6 H 0.722892 0.635329 0.711363 0.030 Uiso 1 1 calc R U . . .
C7 C 0.68206(11) 0.73531(9) 0.69514(7) 0.0277(3) Uani 1 1 d . . . . .
H7 H 0.682288 0.749783 0.735339 0.033 Uiso 1 1 calc R U . . .
C8 C 0.65680(11) 0.78247(8) 0.65141(7) 0.0249(3) Uani 1 1 d . . . . .
H8 H 0.638418 0.828629 0.662173 0.030 Uiso 1 1 calc R U . . .
C9 C 0.65783(9) 0.76349(7) 0.59177(6) 0.0185(2) Uani 1 1 d . . . . .
C10 C 0.73703(11) 0.56995(8) 0.60732(7) 0.0228(3) Uani 1 1 d . . . . .
H10 H 0.730222 0.563326 0.563668 0.027 Uiso 1 1 calc R U . . .
C11 C 0.67156(14) 0.51766(9) 0.63809(8) 0.0346(4) Uani 1 1 d . . . . .
H11A H 0.690649 0.469705 0.628143 0.052 Uiso 1 1 calc R U . . .
H11B H 0.607028 0.525530 0.624786 0.052 Uiso 1 1 calc R U . . .
H11C H 0.675166 0.524311 0.680995 0.052 Uiso 1 1 calc R U . . .
C12 C 0.83976(13) 0.55674(10) 0.62341(9) 0.0367(4) Uani 1 1 d . . . . .
H12A H 0.856427 0.508262 0.613554 0.055 Uiso 1 1 calc R U . . .
H12B H 0.848754 0.564499 0.665868 0.055 Uiso 1 1 calc R U . . .
H12C H 0.879877 0.589013 0.601098 0.055 Uiso 1 1 calc R U . . .
C13 C 0.63091(10) 0.81619(7) 0.54448(7) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.619246 0.789896 0.506930 0.027 Uiso 1 1 calc R U . . .
C14 C 0.70997(11) 0.86903(8) 0.53309(8) 0.0295(3) Uani 1 1 d . . . . .
H14A H 0.690423 0.902172 0.502352 0.044 Uiso 1 1 calc R U . . .
H14B H 0.766281 0.843985 0.520026 0.044 Uiso 1 1 calc R U . . .
H14C H 0.723720 0.894679 0.569632 0.044 Uiso 1 1 calc R U . . .
C15 C 0.54085(11) 0.85590(8) 0.56053(9) 0.0314(3) Uani 1 1 d . . . . .
H15A H 0.520697 0.884283 0.526715 0.047 Uiso 1 1 calc R U . . .
H15B H 0.552857 0.886559 0.594482 0.047 Uiso 1 1 calc R U . . .
H15C H 0.491498 0.822215 0.570656 0.047 Uiso 1 1 calc R U . . .
C16 C 0.64831(9) 0.61742(7) 0.37116(6) 0.0155(2) Uani 1 1 d . . . . .
C17 C 0.69675(9) 0.56309(7) 0.34260(6) 0.0183(2) Uani 1 1 d . . . . .
C18 C 0.66334(11) 0.54256(8) 0.28727(6) 0.0243(3) Uani 1 1 d . . . . .
H18 H 0.694666 0.506208 0.266405 0.029 Uiso 1 1 calc R U . . .
C19 C 0.58585(12) 0.57391(8) 0.26223(7) 0.0271(3) Uani 1 1 d . . . . .
H19 H 0.564108 0.558559 0.224691 0.032 Uiso 1 1 calc R U . . .
C20 C 0.53933(11) 0.62762(8) 0.29132(6) 0.0239(3) Uani 1 1 d . . . . .
H20 H 0.486130 0.648758 0.273407 0.029 Uiso 1 1 calc R U . . .
C21 C 0.56970(9) 0.65110(7) 0.34670(6) 0.0183(2) Uani 1 1 d . . . . .
C22 C 0.78444(10) 0.52871(8) 0.36750(6) 0.0221(3) Uani 1 1 d . . . . .
H22 H 0.790960 0.543258 0.409789 0.026 Uiso 1 1 calc R U . . .
C23 C 0.87173(11) 0.55392(10) 0.33387(8) 0.0311(3) Uani 1 1 d . . . . .
H23A H 0.927944 0.533429 0.351830 0.047 Uiso 1 1 calc R U . . .
H23B H 0.875501 0.605192 0.335900 0.047 Uiso 1 1 calc R U . . .
H23C H 0.867441 0.539220 0.292438 0.047 Uiso 1 1 calc R U . . .
C24 C 0.78019(12) 0.44834(8) 0.36533(8) 0.0298(3) Uani 1 1 d . . . . .
H24A H 0.836701 0.428815 0.383673 0.045 Uiso 1 1 calc R U . . .
H24B H 0.776469 0.432869 0.324069 0.045 Uiso 1 1 calc R U . . .
H24C H 0.724702 0.432005 0.386846 0.045 Uiso 1 1 calc R U . . .
C25 C 0.52291(10) 0.71307(8) 0.37674(6) 0.0215(3) Uani 1 1 d . . . . .
H25 H 0.528709 0.705749 0.420376 0.026 Uiso 1 1 calc R U . . .
C26 C 0.41866(12) 0.71960(11) 0.36274(9) 0.0392(4) Uani 1 1 d . . . . .
H26A H 0.391016 0.756568 0.387289 0.059 Uiso 1 1 calc R U . . .
H26B H 0.387361 0.674912 0.371039 0.059 Uiso 1 1 calc R U . . .
H26C H 0.410632 0.731523 0.320891 0.059 Uiso 1 1 calc R U . . .
C27 C 0.57458(14) 0.78124(9) 0.36176(10) 0.0405(4) Uani 1 1 d . . . . .
H27A H 0.546133 0.820247 0.383549 0.061 Uiso 1 1 calc R U . . .
H27B H 0.569962 0.790235 0.319194 0.061 Uiso 1 1 calc R U . . .
H27C H 0.640692 0.776852 0.372953 0.061 Uiso 1 1 calc R U . . .
Cl3A Cl 0.62789(14) 0.29072(16) 0.30714(5) 0.0488(4) Uani 0.832(9) 1 d D . P A
1
Cl4A Cl 0.50538(15) 0.39744(6) 0.25751(8) 0.0362(2) Uani 0.832(9) 1 d D . P A 1
C28A C 0.5418(5) 0.3553(3) 0.32273(11) 0.0325(4) Uani 0.832(9) 1 d D . P A 1
H28A H 0.487184 0.332866 0.342007 0.039 Uiso 0.832(9) 1 calc R U P A 1
H28B H 0.568046 0.390355 0.350444 0.039 Uiso 0.832(9) 1 calc R U P A 1
Cl3B Cl 0.6118(6) 0.2702(5) 0.3071(3) 0.0488(4) Uani 0.168(9) 1 d D . P A 2
Cl4B Cl 0.5231(6) 0.3990(4) 0.2675(3) 0.0362(2) Uani 0.168(9) 1 d D . P A 2
C28B C 0.550(3) 0.3467(13) 0.3292(4) 0.0325(4) Uani 0.168(9) 1 d D . P A 2
H28C H 0.491578 0.333027 0.349628 0.039 Uiso 0.168(9) 1 calc R U P A 2
H28D H 0.588996 0.373934 0.357240 0.039 Uiso 0.168(9) 1 calc R U P A 2


_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 1.9512(12) . ?
Pd1 Cl2 2.2737(3) . ?
Pd1 Cl1 2.3153(3) . ?
Pd1 Cl1 2.3976(3) 5_666 ?
N1 C1 1.3565(16) . ?
N1 C3 1.3894(16) . ?
N1 C4 1.4451(16) . ?
C1 N2 1.3543(16) . ?
N2 C2 1.3904(16) . ?
N2 C16 1.4460(16) . ?
C2 C3 1.3427(18) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.3964(19) . ?
C4 C9 1.4070(18) . ?
C5 C6 1.3990(19) . ?
C5 C10 1.522(2) . ?
C6 C7 1.382(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.3965(19) . ?
C8 H8 0.9500 . ?
C9 C13 1.517(2) . ?
C10 C12 1.531(2) . ?
C10 C11 1.533(2) . ?
C10 H10 1.0000 . ?
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 C14 1.534(2) . ?
C13 C15 1.535(2) . ?
C13 H13 1.0000 . ?
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 C17 1.4027(18) . ?
C16 C21 1.4054(18) . ?
C17 C18 1.3950(19) . ?
C17 C22 1.520(2) . ?
C18 C19 1.378(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(2) . ?
C20 H20 0.9500 . ?
C21 C25 1.517(2) . ?
C22 C24 1.534(2) . ?
C22 C23 1.536(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.526(2) . ?
C25 C27 1.532(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cl3A C28A 1.773(2) . ?
Cl4A C28A 1.7586(19) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
Cl3B C28B 1.773(4) . ?
Cl4B C28B 1.758(3) . ?
C28B H28C 0.9900 . ?
C28B H28D 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 Cl2 91.05(4) . . ?
C1 Pd1 Cl1 90.82(4) . . ?
Cl2 Pd1 Cl1 177.709(12) . . ?
C1 Pd1 Cl1 177.82(4) . 5_666 ?
Cl2 Pd1 Cl1 91.105(11) . 5_666 ?
Cl1 Pd1 Cl1 87.022(11) . 5_666 ?
Pd1 Cl1 Pd1 92.977(11) . 5_666 ?
C1 N1 C3 110.46(10) . . ?
C1 N1 C4 128.91(11) . . ?
C3 N1 C4 120.49(10) . . ?
N2 C1 N1 105.25(10) . . ?
N2 C1 Pd1 127.04(9) . . ?
N1 C1 Pd1 127.59(9) . . ?
C1 N2 C2 110.34(10) . . ?
C1 N2 C16 127.29(10) . . ?
C2 N2 C16 122.17(10) . . ?
C3 C2 N2 107.09(11) . . ?
C3 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
C2 C3 N1 106.86(11) . . ?
C2 C3 H3 126.6 . . ?
N1 C3 H3 126.6 . . ?
C5 C4 C9 123.48(12) . . ?
C5 C4 N1 119.04(11) . . ?
C9 C4 N1 117.18(12) . . ?
C4 C5 C6 117.10(13) . . ?
C4 C5 C10 123.06(12) . . ?
C6 C5 C10 119.84(13) . . ?
C7 C6 C5 120.95(14) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.52(13) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 121.28(14) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 116.62(13) . . ?
C8 C9 C13 120.45(13) . . ?
C4 C9 C13 122.92(12) . . ?
C5 C10 C12 110.79(13) . . ?
C5 C10 C11 110.69(13) . . ?
C12 C10 C11 111.61(14) . . ?
C5 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
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 . . ?
C9 C13 C14 111.54(12) . . ?
C9 C13 C15 111.83(13) . . ?
C14 C13 C15 109.34(12) . . ?
C9 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
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 . . ?
C17 C16 C21 123.31(12) . . ?
C17 C16 N2 118.61(11) . . ?
C21 C16 N2 117.94(11) . . ?
C18 C17 C16 116.87(13) . . ?
C18 C17 C22 119.50(12) . . ?
C16 C17 C22 123.58(12) . . ?
C19 C18 C17 121.39(14) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.61(13) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.87(14) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 116.95(13) . . ?
C20 C21 C25 120.92(13) . . ?
C16 C21 C25 122.03(12) . . ?
C17 C22 C24 112.71(12) . . ?
C17 C22 C23 110.40(13) . . ?
C24 C22 C23 109.18(13) . . ?
C17 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 113.54(13) . . ?
C21 C25 C27 110.48(12) . . ?
C26 C25 C27 110.72(14) . . ?
C21 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl4A C28A Cl3A 110.80(14) . . ?
Cl4A C28A H28A 109.5 . . ?
Cl3A C28A H28A 109.5 . . ?
Cl4A C28A H28B 109.5 . . ?
Cl3A C28A H28B 109.5 . . ?
H28A C28A H28B 108.1 . . ?
Cl4B C28B Cl3B 110.6(6) . . ?
Cl4B C28B H28C 109.5 . . ?
Cl3B C28B H28C 109.5 . . ?
Cl4B C28B H28D 109.5 . . ?
Cl3B C28B H28D 109.5 . . ?
H28C C28B H28D 108.1 . . ?

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
C3 N1 C1 N2 -0.70(14) . . . . ?
C4 N1 C1 N2 174.96(12) . . . . ?
C3 N1 C1 Pd1 175.58(9) . . . . ?
C4 N1 C1 Pd1 -8.76(19) . . . . ?
N1 C1 N2 C2 0.29(14) . . . . ?
Pd1 C1 N2 C2 -176.02(9) . . . . ?
N1 C1 N2 C16 -174.58(11) . . . . ?
Pd1 C1 N2 C16 9.11(18) . . . . ?
C1 N2 C2 C3 0.23(15) . . . . ?
C16 N2 C2 C3 175.41(12) . . . . ?
N2 C2 C3 N1 -0.65(15) . . . . ?
C1 N1 C3 C2 0.86(15) . . . . ?
C4 N1 C3 C2 -175.22(12) . . . . ?
C1 N1 C4 C5 82.41(17) . . . . ?
C3 N1 C4 C5 -102.31(15) . . . . ?
C1 N1 C4 C9 -103.59(15) . . . . ?
C3 N1 C4 C9 71.68(16) . . . . ?
C9 C4 C5 C6 -2.3(2) . . . . ?
N1 C4 C5 C6 171.27(12) . . . . ?
C9 C4 C5 C10 178.57(13) . . . . ?
N1 C4 C5 C10 -7.83(19) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C10 C5 C6 C7 179.75(14) . . . . ?
C5 C6 C7 C8 1.3(2) . . . . ?
C6 C7 C8 C9 -1.5(2) . . . . ?
C7 C8 C9 C4 -0.1(2) . . . . ?
C7 C8 C9 C13 -179.34(14) . . . . ?
C5 C4 C9 C8 2.05(19) . . . . ?
N1 C4 C9 C8 -171.66(12) . . . . ?
C5 C4 C9 C13 -178.70(13) . . . . ?
N1 C4 C9 C13 7.60(18) . . . . ?
C4 C5 C10 C12 113.33(16) . . . . ?
C6 C5 C10 C12 -65.76(18) . . . . ?
C4 C5 C10 C11 -122.31(15) . . . . ?
C6 C5 C10 C11 58.60(18) . . . . ?
C8 C9 C13 C14 76.56(17) . . . . ?
C4 C9 C13 C14 -102.67(15) . . . . ?
C8 C9 C13 C15 -46.24(18) . . . . ?
C4 C9 C13 C15 134.54(14) . . . . ?
C1 N2 C16 C17 -115.18(14) . . . . ?
C2 N2 C16 C17 70.51(16) . . . . ?
C1 N2 C16 C21 69.04(17) . . . . ?
C2 N2 C16 C21 -105.27(14) . . . . ?
C21 C16 C17 C18 -0.1(2) . . . . ?
N2 C16 C17 C18 -175.69(12) . . . . ?
C21 C16 C17 C22 177.09(13) . . . . ?
N2 C16 C17 C22 1.55(19) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C22 C17 C18 C19 -177.92(14) . . . . ?
C17 C18 C19 C20 0.7(2) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C19 C20 C21 C16 -0.5(2) . . . . ?
C19 C20 C21 C25 175.88(14) . . . . ?
C17 C16 C21 C20 0.7(2) . . . . ?
N2 C16 C21 C20 176.24(12) . . . . ?
C17 C16 C21 C25 -175.67(12) . . . . ?
N2 C16 C21 C25 -0.10(18) . . . . ?
C18 C17 C22 C24 -50.32(18) . . . . ?
C16 C17 C22 C24 132.51(14) . . . . ?
C18 C17 C22 C23 72.07(17) . . . . ?
C16 C17 C22 C23 -105.10(15) . . . . ?
C20 C21 C25 C26 32.02(19) . . . . ?
C16 C21 C25 C26 -151.78(14) . . . . ?
C20 C21 C25 C27 -93.04(17) . . . . ?
C16 C21 C25 C27 83.15(17) . . . . ?

_refine_diff_density_max         0.753
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_3B
_database_code_depnum_ccdc_archive 'CCDC 2079920'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-04-25 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_3B                  
;
PROBLEM: D-H Bond Without Acceptor  O1A      --H1C      .     Please Check 
RESPONSE: The OH group is sterically shielded.
;
_vrf_PLAT213_3B                  
;
PROBLEM: Atom C29A            has ADP max/min Ratio .....       3.1 prolat
RESPONSE: This is caused by the disorder of the whole molecule.
 The electron density was sufficient to model only two positions.
;
_vrf_PLAT220_3B                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.9 Ratio 
RESPONSE: This might be caused by the disorder.
;
_vrf_PLAT222_3B                  
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.1 Ratio 
RESPONSE: This might be caused by the disorder.
;
_vrf_PLAT910_3B                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
RESPONSE: Five reflections (1 0 0, 1 1 0, -1 0 1, 0 0 1, 0 1 1)  were not
 observed due to the presence of the beam-stop. The fixed kappa geometry
 of the instrument does not allow collecting all inequivalent reflections.
;
_vrf_PLAT911_3B                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         2 Report
RESPONSE: Two strong reflections (1 1 0, -1 0 1) were not collected.
;
_vrf_PLAT605_MM3B                
;
PROBLEM: Largest Solvent Accessible VOID in the Structure         93 A**3
RESPONSE: SQUEEZE was used to remove highly disorderd unidentified solvent
 molecules. Solvent Accessible Volume = 187 A**3 per unit cell.
 Electrons Found in S.A.V. = 81 e per unit cell.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H74 Br2 N4 O2 Pd2'
_chemical_formula_sum            'C54 H74 Br2 N4 O2 Pd2'
_chemical_formula_weight         1183.79

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'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.4263(3)
_cell_length_b                   14.7841(4)
_cell_length_c                   16.2288(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.5667(10)
_cell_angle_gamma                90
_cell_volume                     2898.23(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9239
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      32.92

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.46
_exptl_absorpt_coefficient_mu    2.038
_shelx_estimated_absorpt_T_min   0.390
_shelx_estimated_absorpt_T_max   0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1529
_exptl_absorpt_correction_T_max  0.2720
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_power             50
_diffrn_source_current           30
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            170408
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         33.998
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23690
_reflns_number_gt                19373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     1.000
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 
 Refined as a 2-component inversion twin. 0.986(8):0.014(8).

 SQUEEZE (Spek, Acta Cryst., 2015, C71, 9-18).
 was used to remove highly disorderd unidentified solvent
 molecules. Solvent Accessible Volume = 187 A**3 per unit cell.
 Electrons Found in S.A.V. = 81 e per unit cell

 Position of hydroxy H-atoms were not located from the e-map in this
 particular structure due to the disorder. They were geometrically
 placed, but their positions may not be accurate.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+2.3365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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   0.014(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         23690
_refine_ls_number_parameters     801
_refine_ls_number_restraints     465
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.005
_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
Pd1A Pd 0.80420(9) 0.46319(8) 0.37147(5) 0.02736(12) Uani 0.7275(11) 1 d D . P
A 1
Br1A Br 0.87443(8) 0.36901(8) 0.49279(6) 0.03879(16) Uani 0.7275(11) 1 d D . P
A 1
Pd2A Pd 0.66671(8) 0.42549(10) 0.19220(8) 0.03212(18) Uani 0.7275(11) 1 d D . P
A 1
Br2A Br 0.57475(8) 0.52558(7) 0.08221(4) 0.05127(18) Uani 0.7275(11) 1 d D . P
A 1
O1A O 0.7719(19) 0.3579(5) 0.2875(10) 0.0436(19) Uani 0.7275(11) 1 d D U P A 1
H1C H 0.794919 0.303589 0.291225 0.052 Uiso 0.7275(11) 1 calc R U P A 1
O2A O 0.7521(4) 0.5313(2) 0.2603(3) 0.0336(10) Uani 0.7275(11) 1 d D . P A 1
H2C H 0.762200 0.585499 0.246441 0.040 Uiso 0.7275(11) 1 calc R U P A 1
N1A N 0.7725(11) 0.5996(8) 0.5019(9) 0.0282(13) Uani 0.7275(11) 1 d D . P A 1
C1A C 0.8220(7) 0.5742(6) 0.4389(7) 0.0289(15) Uani 0.7275(11) 1 d D . P A 1
N2A N 0.9030(7) 0.6377(6) 0.4422(5) 0.0299(15) Uani 0.7275(11) 1 d D . P A 1
C2A C 0.894(2) 0.7076(13) 0.4986(13) 0.037(2) Uani 0.7275(11) 1 d D . P A 1
H2A H 0.935060 0.762600 0.506971 0.045 Uiso 0.7275(11) 1 calc R U P A 1
C3A C 0.8152(18) 0.6804(10) 0.5387(12) 0.0341(19) Uani 0.7275(11) 1 d D . P A 1
H3A H 0.793364 0.711040 0.583614 0.041 Uiso 0.7275(11) 1 calc R U P A 1
C4A C 0.6795(8) 0.5513(6) 0.5204(5) 0.0282(13) Uani 0.7275(11) 1 d D . P A 1
C5A C 0.5799(8) 0.5516(6) 0.4590(6) 0.0311(12) Uani 0.7275(11) 1 d D . P A 1
C6A C 0.4910(8) 0.5019(4) 0.4745(7) 0.0348(13) Uani 0.7275(11) 1 d D . P A 1
H6A H 0.422164 0.501279 0.433804 0.042 Uiso 0.7275(11) 1 calc R U P A 1
C7A C 0.5037(7) 0.4534(5) 0.5497(7) 0.0352(15) Uani 0.7275(11) 1 d D . P A 1
H7A H 0.443455 0.418961 0.559713 0.042 Uiso 0.7275(11) 1 calc R U P A 1
C8A C 0.6036(8) 0.4547(7) 0.6104(7) 0.0394(15) Uani 0.7275(11) 1 d D . P A 1
H8A H 0.610548 0.421860 0.661666 0.047 Uiso 0.7275(11) 1 calc R U P A 1
C9A C 0.6938(8) 0.5037(6) 0.5966(4) 0.0303(14) Uani 0.7275(11) 1 d D . P A 1
C10A C 0.5650(16) 0.6110(9) 0.3800(7) 0.0335(17) Uani 0.7275(11) 1 d D . P A 1
H10A H 0.637601 0.612961 0.363594 0.040 Uiso 0.7275(11) 1 calc R U P A 1
C11A C 0.480(2) 0.5714(14) 0.3053(9) 0.0439(19) Uani 0.7275(11) 1 d D . P A 1
H11A H 0.493010 0.506426 0.301105 0.066 Uiso 0.7275(11) 1 calc R U P A 1
H11B H 0.486092 0.601385 0.252806 0.066 Uiso 0.7275(11) 1 calc R U P A 1
H11C H 0.405049 0.580985 0.314011 0.066 Uiso 0.7275(11) 1 calc R U P A 1
C12A C 0.5349(13) 0.7082(10) 0.3981(9) 0.051(3) Uani 0.7275(11) 1 d D . P A 1
H12A H 0.528851 0.745006 0.346979 0.077 Uiso 0.7275(11) 1 calc R U P A 1
H12B H 0.592674 0.733258 0.444191 0.077 Uiso 0.7275(11) 1 calc R U P A 1
H12C H 0.463976 0.708561 0.414636 0.077 Uiso 0.7275(11) 1 calc R U P A 1
C13A C 0.8015(9) 0.5062(6) 0.6660(5) 0.045(2) Uani 0.7275(11) 1 d D . P A 1
H13A H 0.862695 0.526786 0.639991 0.054 Uiso 0.7275(11) 1 calc R U P A 1
C14A C 0.8318(11) 0.4136(7) 0.7056(6) 0.056(3) Uani 0.7275(11) 1 d D . P A 1
H14A H 0.906248 0.415893 0.742817 0.084 Uiso 0.7275(11) 1 calc R U P A 1
H14B H 0.830189 0.368917 0.660689 0.084 Uiso 0.7275(11) 1 calc R U P A 1
H14C H 0.778414 0.396342 0.738652 0.084 Uiso 0.7275(11) 1 calc R U P A 1
C15A C 0.7892(13) 0.5745(8) 0.7332(7) 0.053(2) Uani 0.7275(11) 1 d D . P A 1
H15A H 0.731207 0.554223 0.760819 0.079 Uiso 0.7275(11) 1 calc R U P A 1
H15B H 0.768828 0.633481 0.706529 0.079 Uiso 0.7275(11) 1 calc R U P A 1
H15C H 0.859448 0.579840 0.775593 0.079 Uiso 0.7275(11) 1 calc R U P A 1
C16A C 0.9763(6) 0.6410(5) 0.3850(4) 0.0309(12) Uani 0.7275(11) 1 d D . P A 1
C17A C 0.9482(6) 0.6975(5) 0.3144(4) 0.0399(16) Uani 0.7275(11) 1 d D . P A 1
C18A C 1.0227(6) 0.7048(7) 0.2625(4) 0.050(2) Uani 0.7275(11) 1 d D . P A 1
H18A H 1.005647 0.742811 0.213904 0.061 Uiso 0.7275(11) 1 calc R U P A 1
C19A C 1.1218(7) 0.6569(6) 0.2813(4) 0.053(2) Uani 0.7275(11) 1 d D . P A 1
H19A H 1.171892 0.662545 0.245425 0.064 Uiso 0.7275(11) 1 calc R U P A 1
C20A C 1.1486(7) 0.6008(6) 0.3520(5) 0.0452(18) Uani 0.7275(11) 1 d D . P A 1
H20A H 1.216500 0.568392 0.364299 0.054 Uiso 0.7275(11) 1 calc R U P A 1
C21A C 1.0752(7) 0.5925(5) 0.4046(5) 0.0361(12) Uani 0.7275(11) 1 d D . P A 1
C22A C 0.8382(8) 0.7489(5) 0.2855(5) 0.050(2) Uani 0.7275(11) 1 d D . P A 1
H22A H 0.787238 0.724853 0.319702 0.060 Uiso 0.7275(11) 1 calc R U P A 1
C23A C 0.7754(11) 0.7446(11) 0.1929(6) 0.067(3) Uani 0.7275(11) 1 d D . P A 1
H23A H 0.820030 0.772482 0.157379 0.100 Uiso 0.7275(11) 1 calc R U P A 1
H23B H 0.705168 0.777285 0.185692 0.100 Uiso 0.7275(11) 1 calc R U P A 1
H23C H 0.760557 0.681312 0.176134 0.100 Uiso 0.7275(11) 1 calc R U P A 1
C24A C 0.859(2) 0.8481(7) 0.3099(13) 0.064(2) Uani 0.7275(11) 1 d D . P A 1
H24A H 0.901672 0.876231 0.273131 0.096 Uiso 0.7275(11) 1 calc R U P A 1
H24B H 0.900500 0.852244 0.369076 0.096 Uiso 0.7275(11) 1 calc R U P A 1
H24C H 0.787916 0.879438 0.303159 0.096 Uiso 0.7275(11) 1 calc R U P A 1
C25A C 1.1071(7) 0.5358(4) 0.4840(5) 0.0373(13) Uani 0.7275(11) 1 d D . P A 1
H25A H 1.041203 0.525189 0.508189 0.045 Uiso 0.7275(11) 1 calc R U P A 1
C26A C 1.1961(7) 0.5895(6) 0.5471(7) 0.058(2) Uani 0.7275(11) 1 d D . P A 1
H26A H 1.221939 0.553954 0.598960 0.087 Uiso 0.7275(11) 1 calc R U P A 1
H26B H 1.164446 0.646645 0.561016 0.087 Uiso 0.7275(11) 1 calc R U P A 1
H26C H 1.258561 0.602177 0.521567 0.087 Uiso 0.7275(11) 1 calc R U P A 1
C27A C 1.1548(9) 0.4448(6) 0.4625(8) 0.047(2) Uani 0.7275(11) 1 d D . P A 1
H27A H 1.177629 0.408535 0.514166 0.071 Uiso 0.7275(11) 1 calc R U P A 1
H27B H 1.218934 0.456115 0.438518 0.071 Uiso 0.7275(11) 1 calc R U P A 1
H27C H 1.098036 0.412099 0.421106 0.071 Uiso 0.7275(11) 1 calc R U P A 1
N3A N 0.4804(6) 0.2958(4) 0.1363(4) 0.0477(14) Uani 0.7275(11) 1 d D . P A 1
C28A C 0.5820(6) 0.3235(4) 0.1340(4) 0.0364(14) Uani 0.7275(11) 1 d D . P A 1
N4A N 0.6177(6) 0.2658(4) 0.0808(5) 0.0486(18) Uani 0.7275(11) 1 d D . P A 1
C29A C 0.5354(9) 0.2017(6) 0.0504(7) 0.074(3) Uani 0.7275(11) 1 d D . P A 1
H29A H 0.538239 0.154415 0.011337 0.089 Uiso 0.7275(11) 1 calc R U P A 1
C30A C 0.4514(8) 0.2201(5) 0.0871(6) 0.068(3) Uani 0.7275(11) 1 d D . P A 1
H30A H 0.384491 0.186798 0.080188 0.082 Uiso 0.7275(11) 1 calc R U P A 1
C31A C 0.4110(5) 0.3303(3) 0.1907(3) 0.0428(13) Uani 0.7275(11) 1 d D . P A 1
C32A C 0.4330(8) 0.2987(6) 0.2738(4) 0.0414(11) Uani 0.7275(11) 1 d D . P A 1
C33A C 0.3574(8) 0.3218(7) 0.3213(6) 0.0436(13) Uani 0.7275(11) 1 d D . P A 1
H33A H 0.369379 0.301685 0.378364 0.052 Uiso 0.7275(11) 1 calc R U P A 1
C34A C 0.2646(8) 0.3737(6) 0.2868(4) 0.0521(19) Uani 0.7275(11) 1 d D . P A 1
H34A H 0.213753 0.388561 0.320254 0.063 Uiso 0.7275(11) 1 calc R U P A 1
C35A C 0.2457(6) 0.4039(5) 0.2036(4) 0.0549(16) Uani 0.7275(11) 1 d D . P A 1
H35A H 0.181937 0.439304 0.180396 0.066 Uiso 0.7275(11) 1 calc R U P A 1
C36A C 0.3195(5) 0.3828(4) 0.1540(4) 0.0523(15) Uani 0.7275(11) 1 d D . P A 1
C37A C 0.5345(7) 0.2472(5) 0.3226(6) 0.0474(18) Uani 0.7275(11) 1 d D . P A 1
H37A H 0.589460 0.249076 0.286443 0.057 Uiso 0.7275(11) 1 calc R U P A 1
C38A C 0.5937(8) 0.2863(8) 0.4087(6) 0.057(2) Uani 0.7275(11) 1 d D . P A 1
H38A H 0.601175 0.351974 0.403697 0.085 Uiso 0.7275(11) 1 calc R U P A 1
H38B H 0.667295 0.258998 0.426883 0.085 Uiso 0.7275(11) 1 calc R U P A 1
H38C H 0.550476 0.273102 0.450604 0.085 Uiso 0.7275(11) 1 calc R U P A 1
C39A C 0.5085(9) 0.1469(6) 0.3323(9) 0.070(3) Uani 0.7275(11) 1 d D . P A 1
H39A H 0.576314 0.115180 0.360721 0.105 Uiso 0.7275(11) 1 calc R U P A 1
H39B H 0.479551 0.120319 0.276149 0.105 Uiso 0.7275(11) 1 calc R U P A 1
H39C H 0.453161 0.141208 0.366152 0.105 Uiso 0.7275(11) 1 calc R U P A 1
C40A C 0.2959(9) 0.4188(6) 0.0633(5) 0.065(2) Uani 0.7275(11) 1 d D . P A 1
H40A H 0.363179 0.408605 0.040809 0.078 Uiso 0.7275(11) 1 calc R U P A 1
C41A C 0.199(2) 0.3671(11) 0.006(2) 0.103(6) Uani 0.7275(11) 1 d D . P A 1
H41A H 0.184564 0.390995 -0.051417 0.154 Uiso 0.7275(11) 1 calc R U P A 1
H41B H 0.217214 0.302680 0.006030 0.154 Uiso 0.7275(11) 1 calc R U P A 1
H41C H 0.132216 0.374620 0.028530 0.154 Uiso 0.7275(11) 1 calc R U P A 1
C42A C 0.2725(10) 0.5213(6) 0.0616(7) 0.071(2) Uani 0.7275(11) 1 d D . P A 1
H42A H 0.205093 0.532676 0.081403 0.107 Uiso 0.7275(11) 1 calc R U P A 1
H42B H 0.262646 0.543931 0.003514 0.107 Uiso 0.7275(11) 1 calc R U P A 1
H42C H 0.335063 0.552584 0.098719 0.107 Uiso 0.7275(11) 1 calc R U P A 1
C43A C 0.7199(8) 0.2682(8) 0.0526(7) 0.0428(15) Uani 0.7275(11) 1 d D . P A 1
C44A C 0.8171(9) 0.2278(7) 0.0968(7) 0.075(2) Uani 0.7275(11) 1 d D U P A 1
C45A C 0.9106(10) 0.2203(7) 0.0644(7) 0.083(3) Uani 0.7275(11) 1 d D . P A 1
H45A H 0.976624 0.192627 0.095643 0.100 Uiso 0.7275(11) 1 calc R U P A 1
C46A C 0.9024(8) 0.2555(6) -0.0159(7) 0.067(3) Uani 0.7275(11) 1 d D . P A 1
H46A H 0.964964 0.250881 -0.039945 0.080 Uiso 0.7275(11) 1 calc R U P A 1
C47A C 0.8081(8) 0.2971(7) -0.0632(5) 0.0520(18) Uani 0.7275(11) 1 d D . P A 1
H47A H 0.805653 0.321030 -0.117983 0.062 Uiso 0.7275(11) 1 calc R U P A 1
C48A C 0.7173(7) 0.3025(8) -0.0275(6) 0.0380(12) Uani 0.7275(11) 1 d D U P A 1
C49A C 0.8483(10) 0.1899(6) 0.1904(5) 0.075(3) Uani 0.7275(11) 1 d D . P A 1
H49A H 0.785787 0.205590 0.216984 0.091 Uiso 0.7275(11) 1 calc R U P A 1
C50A C 0.9529(9) 0.2243(9) 0.2489(7) 0.087(4) Uani 0.7275(11) 1 d D U P A 1
H50A H 1.017155 0.202403 0.229331 0.131 Uiso 0.7275(11) 1 calc R U P A 1
H50B H 0.957130 0.202192 0.306458 0.131 Uiso 0.7275(11) 1 calc R U P A 1
H50C H 0.952572 0.290556 0.248783 0.131 Uiso 0.7275(11) 1 calc R U P A 1
C51A C 0.8518(17) 0.0883(8) 0.1848(8) 0.110(5) Uani 0.7275(11) 1 d D U P A 1
H51A H 0.900508 0.070559 0.148116 0.165 Uiso 0.7275(11) 1 calc R U P A 1
H51B H 0.776969 0.065152 0.161201 0.165 Uiso 0.7275(11) 1 calc R U P A 1
H51C H 0.880054 0.062984 0.241626 0.165 Uiso 0.7275(11) 1 calc R U P A 1
C52A C 0.6037(7) 0.3374(5) -0.0769(5) 0.0471(16) Uani 0.7275(11) 1 d D . P A 1
H52A H 0.553203 0.341794 -0.037240 0.057 Uiso 0.7275(11) 1 calc R U P A 1
C53A C 0.5548(9) 0.2708(8) -0.1471(6) 0.067(3) Uani 0.7275(11) 1 d D . P A 1
H53A H 0.493220 0.299446 -0.187534 0.101 Uiso 0.7275(11) 1 calc R U P A 1
H53B H 0.527802 0.217211 -0.122592 0.101 Uiso 0.7275(11) 1 calc R U P A 1
H53C H 0.611927 0.252715 -0.176454 0.101 Uiso 0.7275(11) 1 calc R U P A 1
C54A C 0.6132(9) 0.4301(6) -0.1151(6) 0.067(2) Uani 0.7275(11) 1 d D . P A 1
H54A H 0.662741 0.426455 -0.153848 0.101 Uiso 0.7275(11) 1 calc R U P A 1
H54B H 0.643094 0.473298 -0.069689 0.101 Uiso 0.7275(11) 1 calc R U P A 1
H54C H 0.539783 0.450245 -0.146296 0.101 Uiso 0.7275(11) 1 calc R U P A 1
Pd1B Pd 0.7971(3) 0.4715(2) 0.35300(15) 0.02736(12) Uani 0.2725(11) 1 d D . P A
2
Br1B Br 0.8818(3) 0.3763(2) 0.46947(17) 0.03879(16) Uani 0.2725(11) 1 d D . P A
2
Pd2B Pd 0.6453(3) 0.4184(3) 0.1860(2) 0.03212(18) Uani 0.2725(11) 1 d D . P A 2
Br2B Br 0.5063(2) 0.49476(14) 0.08639(11) 0.05127(18) Uani 0.2725(11) 1 d D . P
A 2
O1B O 0.757(6) 0.3570(14) 0.282(3) 0.0436(19) Uani 0.2725(11) 1 d D . P A 2
H1D H 0.779370 0.302606 0.289271 0.052 Uiso 0.2725(11) 1 calc R U P A 2
O2B O 0.7207(15) 0.5338(5) 0.2431(5) 0.0336(10) Uani 0.2725(11) 1 d D . P A 2
H2D H 0.720019 0.588401 0.226515 0.040 Uiso 0.2725(11) 1 calc R U P A 2
N1B N 0.771(3) 0.589(2) 0.490(3) 0.0282(13) Uani 0.2725(11) 1 d D . P A 2
C1B C 0.839(3) 0.5670(19) 0.4379(19) 0.0289(15) Uani 0.2725(11) 1 d D . P A 2
N2B N 0.892(2) 0.6446(19) 0.4246(17) 0.0299(15) Uani 0.2725(11) 1 d D . P A 2
C2B C 0.896(6) 0.696(4) 0.498(4) 0.037(2) Uani 0.2725(11) 1 d D . P A 2
H2B H 0.950761 0.739480 0.522434 0.045 Uiso 0.2725(11) 1 calc R U P A 2
C3B C 0.806(6) 0.671(3) 0.526(4) 0.0341(19) Uani 0.2725(11) 1 d D . P A 2
H3B H 0.772723 0.704563 0.563826 0.041 Uiso 0.2725(11) 1 calc R U P A 2
C4B C 0.675(2) 0.5431(18) 0.5060(16) 0.0282(13) Uani 0.2725(11) 1 d D . P A 2
C5B C 0.572(2) 0.5591(19) 0.4517(18) 0.0311(12) Uani 0.2725(11) 1 d D . P A 2
C6B C 0.480(2) 0.5207(14) 0.4744(19) 0.0348(13) Uani 0.2725(11) 1 d D . P A 2
H6B H 0.408739 0.530561 0.438476 0.042 Uiso 0.2725(11) 1 calc R U P A 2
C7B C 0.488(2) 0.4686(17) 0.547(2) 0.0352(15) Uani 0.2725(11) 1 d D . P A 2
H7B H 0.424270 0.443243 0.561117 0.042 Uiso 0.2725(11) 1 calc R U P A 2
C8B C 0.594(2) 0.455(2) 0.599(2) 0.0394(15) Uani 0.2725(11) 1 d D . P A 2
H8B H 0.601103 0.419952 0.648597 0.047 Uiso 0.2725(11) 1 calc R U P A 2
C9B C 0.689(2) 0.4916(19) 0.5799(14) 0.0303(14) Uani 0.2725(11) 1 d D . P A 2
C10B C 0.552(5) 0.612(3) 0.368(2) 0.0335(17) Uani 0.2725(11) 1 d D . P A 2
H10B H 0.625908 0.622216 0.355153 0.040 Uiso 0.2725(11) 1 calc R U P A 2
C11B C 0.477(6) 0.565(4) 0.292(3) 0.0439(19) Uani 0.2725(11) 1 d D . P A 2
H11D H 0.413601 0.538482 0.308923 0.066 Uiso 0.2725(11) 1 calc R U P A 2
H11E H 0.518755 0.518006 0.270801 0.066 Uiso 0.2725(11) 1 calc R U P A 2
H11F H 0.451018 0.610186 0.247221 0.066 Uiso 0.2725(11) 1 calc R U P A 2
C12B C 0.505(4) 0.704(3) 0.386(3) 0.051(3) Uani 0.2725(11) 1 d D . P A 2
H12D H 0.430864 0.695309 0.395078 0.077 Uiso 0.2725(11) 1 calc R U P A 2
H12E H 0.501543 0.743327 0.336760 0.077 Uiso 0.2725(11) 1 calc R U P A 2
H12F H 0.553390 0.730798 0.436097 0.077 Uiso 0.2725(11) 1 calc R U P A 2
C13B C 0.798(3) 0.4869(17) 0.6477(16) 0.045(2) Uani 0.2725(11) 1 d D . P A 2
H13B H 0.857940 0.506344 0.619945 0.054 Uiso 0.2725(11) 1 calc R U P A 2
C14B C 0.825(4) 0.3909(18) 0.6796(19) 0.056(3) Uani 0.2725(11) 1 d D . P A 2
H14D H 0.904433 0.386260 0.705545 0.084 Uiso 0.2725(11) 1 calc R U P A 2
H14E H 0.805412 0.348578 0.631961 0.084 Uiso 0.2725(11) 1 calc R U P A 2
H14F H 0.782842 0.376174 0.721768 0.084 Uiso 0.2725(11) 1 calc R U P A 2
C15B C 0.800(4) 0.551(2) 0.721(2) 0.053(2) Uani 0.2725(11) 1 d D . P A 2
H15D H 0.730688 0.546514 0.739227 0.079 Uiso 0.2725(11) 1 calc R U P A 2
H15E H 0.809701 0.613422 0.702921 0.079 Uiso 0.2725(11) 1 calc R U P A 2
H15F H 0.862261 0.535457 0.768478 0.079 Uiso 0.2725(11) 1 calc R U P A 2
C16B C 0.9675(18) 0.6545(15) 0.3693(13) 0.0309(12) Uani 0.2725(11) 1 d D . P A
2
C17B C 0.9275(19) 0.7037(16) 0.2953(13) 0.0399(16) Uani 0.2725(11) 1 d D . P A
2
C18B C 0.9972(19) 0.7052(19) 0.2395(13) 0.050(2) Uani 0.2725(11) 1 d D . P A 2
H18B H 0.974000 0.737790 0.187935 0.061 Uiso 0.2725(11) 1 calc R U P A 2
C19B C 1.099(2) 0.661(2) 0.2554(14) 0.053(2) Uani 0.2725(11) 1 d D . P A 2
H19B H 1.145240 0.663310 0.216224 0.064 Uiso 0.2725(11) 1 calc R U P A 2
C20B C 1.130(2) 0.6144(19) 0.3317(14) 0.0452(18) Uani 0.2725(11) 1 d D . P A 2
H20B H 1.199481 0.584303 0.343315 0.054 Uiso 0.2725(11) 1 calc R U P A 2
C21B C 1.068(2) 0.6079(17) 0.3924(14) 0.0361(12) Uani 0.2725(11) 1 d D . P A 2
C22B C 0.836(2) 0.7691(16) 0.3065(18) 0.050(2) Uani 0.2725(11) 1 d D . P A 2
H22B H 0.800367 0.750869 0.353211 0.060 Uiso 0.2725(11) 1 calc R U P A 2
C23B C 0.762(4) 0.752(3) 0.2186(18) 0.067(3) Uani 0.2725(11) 1 d D . P A 2
H23D H 0.807946 0.749692 0.177019 0.100 Uiso 0.2725(11) 1 calc R U P A 2
H23E H 0.708516 0.801748 0.203859 0.100 Uiso 0.2725(11) 1 calc R U P A 2
H23F H 0.722817 0.694952 0.218495 0.100 Uiso 0.2725(11) 1 calc R U P A 2
C24B C 0.872(6) 0.868(2) 0.312(4) 0.064(2) Uani 0.2725(11) 1 d D . P A 2
H24D H 0.949716 0.872053 0.343605 0.096 Uiso 0.2725(11) 1 calc R U P A 2
H24E H 0.825632 0.902768 0.341586 0.096 Uiso 0.2725(11) 1 calc R U P A 2
H24F H 0.864791 0.892149 0.254913 0.096 Uiso 0.2725(11) 1 calc R U P A 2
C25B C 1.109(2) 0.5551(13) 0.4734(12) 0.0373(13) Uani 0.2725(11) 1 d D . P A 2
H25B H 1.035990 0.536760 0.484709 0.045 Uiso 0.2725(11) 1 calc R U P A 2
C26B C 1.158(2) 0.6072(17) 0.5560(17) 0.058(2) Uani 0.2725(11) 1 d D . P A 2
H26D H 1.174500 0.564764 0.603612 0.087 Uiso 0.2725(11) 1 calc R U P A 2
H26E H 1.103602 0.651942 0.565735 0.087 Uiso 0.2725(11) 1 calc R U P A 2
H26F H 1.225454 0.638171 0.551008 0.087 Uiso 0.2725(11) 1 calc R U P A 2
C27B C 1.166(3) 0.4621(17) 0.481(3) 0.047(2) Uani 0.2725(11) 1 d D . P A 2
H27D H 1.175467 0.439435 0.539427 0.071 Uiso 0.2725(11) 1 calc R U P A 2
H27E H 1.238954 0.468132 0.468322 0.071 Uiso 0.2725(11) 1 calc R U P A 2
H27F H 1.120833 0.419483 0.441636 0.071 Uiso 0.2725(11) 1 calc R U P A 2
C28B C 0.5985(17) 0.2983(9) 0.1415(13) 0.0364(14) Uani 0.2725(11) 1 d D . P A 2
N3B N 0.5018(14) 0.2522(9) 0.1513(11) 0.0477(14) Uani 0.2725(11) 1 d D . P A 2
N4B N 0.6418(18) 0.2388(10) 0.0942(15) 0.0486(18) Uani 0.2725(11) 1 d D . P A 2
C29B C 0.580(2) 0.1595(13) 0.0773(18) 0.074(3) Uani 0.2725(11) 1 d D . P A 2
H29B H 0.595483 0.108600 0.046575 0.089 Uiso 0.2725(11) 1 calc R U P A 2
C30B C 0.4926(18) 0.1688(11) 0.1129(16) 0.068(3) Uani 0.2725(11) 1 d D . P A 2
H30B H 0.435558 0.125745 0.111602 0.082 Uiso 0.2725(11) 1 calc R U P A 2
C31B C 0.4190(10) 0.2894(9) 0.1929(9) 0.0428(13) Uani 0.2725(11) 1 d D . P A 2
C32B C 0.4404(19) 0.2979(15) 0.2806(9) 0.0414(11) Uani 0.2725(11) 1 d D . P A 2
C33B C 0.359(2) 0.332(2) 0.3181(15) 0.0436(13) Uani 0.2725(11) 1 d D . P A 2
H33B H 0.372916 0.337671 0.377930 0.052 Uiso 0.2725(11) 1 calc R U P A 2
C34B C 0.257(2) 0.3563(17) 0.2675(10) 0.0521(19) Uani 0.2725(11) 1 d D . P A 2
H34B H 0.200415 0.379279 0.292547 0.063 Uiso 0.2725(11) 1 calc R U P A 2
C35B C 0.2371(14) 0.3473(12) 0.1799(11) 0.0549(16) Uani 0.2725(11) 1 d D . P A
2
H35B H 0.167147 0.364573 0.145763 0.066 Uiso 0.2725(11) 1 calc R U P A 2
C36B C 0.3174(11) 0.3138(11) 0.1411(9) 0.0523(15) Uani 0.2725(11) 1 d D . P A 2
C37B C 0.547(2) 0.2439(14) 0.3092(17) 0.0474(18) Uani 0.2725(11) 1 d D . P A 2
H37B H 0.607821 0.264905 0.282758 0.057 Uiso 0.2725(11) 1 calc R U P A 2
C38B C 0.569(3) 0.264(2) 0.4041(18) 0.057(2) Uani 0.2725(11) 1 d D . P A 2
H38D H 0.545296 0.326358 0.412273 0.085 Uiso 0.2725(11) 1 calc R U P A 2
H38E H 0.648262 0.258251 0.429867 0.085 Uiso 0.2725(11) 1 calc R U P A 2
H38F H 0.527335 0.221858 0.431020 0.085 Uiso 0.2725(11) 1 calc R U P A 2
C39B C 0.511(3) 0.1461(15) 0.287(2) 0.070(3) Uani 0.2725(11) 1 d D . P A 2
H39D H 0.566993 0.104607 0.319147 0.105 Uiso 0.2725(11) 1 calc R U P A 2
H39E H 0.504611 0.136182 0.225841 0.105 Uiso 0.2725(11) 1 calc R U P A 2
H39F H 0.439882 0.134811 0.300246 0.105 Uiso 0.2725(11) 1 calc R U P A 2
C40B C 0.287(2) 0.3036(14) 0.0447(10) 0.065(2) Uani 0.2725(11) 1 d D . P A 2
H40B H 0.356946 0.302277 0.023823 0.078 Uiso 0.2725(11) 1 calc R U P A 2
C41B C 0.217(6) 0.386(3) 0.006(7) 0.103(6) Uani 0.2725(11) 1 d D . P A 2
H41D H 0.197519 0.380336 -0.055819 0.154 Uiso 0.2725(11) 1 calc R U P A 2
H41E H 0.149915 0.388358 0.027365 0.154 Uiso 0.2725(11) 1 calc R U P A 2
H41F H 0.260355 0.441421 0.022101 0.154 Uiso 0.2725(11) 1 calc R U P A 2
C42B C 0.222(2) 0.2153(14) 0.0182(17) 0.071(2) Uani 0.2725(11) 1 d D . P A 2
H42D H 0.263205 0.164297 0.049214 0.107 Uiso 0.2725(11) 1 calc R U P A 2
H42E H 0.213161 0.205828 -0.042872 0.107 Uiso 0.2725(11) 1 calc R U P A 2
H42F H 0.149469 0.219743 0.031221 0.107 Uiso 0.2725(11) 1 calc R U P A 2
C43B C 0.7323(19) 0.258(2) 0.0546(18) 0.0428(15) Uani 0.2725(11) 1 d D . P A 2
C44B C 0.827(3) 0.220(2) 0.1065(17) 0.075(2) Uani 0.2725(11) 1 d D . P A 2
C45B C 0.907(3) 0.2392(19) 0.0623(19) 0.083(3) Uani 0.2725(11) 1 d D . P A 2
H45B H 0.977418 0.216938 0.091144 0.100 Uiso 0.2725(11) 1 calc R U P A 2
C46B C 0.911(2) 0.2819(18) -0.0129(19) 0.067(3) Uani 0.2725(11) 1 d D . P A 2
H46B H 0.973782 0.290235 -0.036279 0.080 Uiso 0.2725(11) 1 calc R U P A 2
C47B C 0.803(2) 0.3098(19) -0.0460(15) 0.0520(18) Uani 0.2725(11) 1 d D . P A 2
H47B H 0.795498 0.340584 -0.098472 0.062 Uiso 0.2725(11) 1 calc R U P A 2
C48B C 0.704(2) 0.304(2) -0.0218(17) 0.0380(12) Uani 0.2725(11) 1 d D . P A 2
C49B C 0.780(2) 0.1629(15) 0.1729(14) 0.075(3) Uani 0.2725(11) 1 d D . P A 2
H49B H 0.722680 0.199769 0.191212 0.091 Uiso 0.2725(11) 1 calc R U P A 2
C50B C 0.882(2) 0.160(3) 0.2450(18) 0.087(4) Uani 0.2725(11) 1 d D . P A 2
H50D H 0.908363 0.222315 0.259281 0.131 Uiso 0.2725(11) 1 calc R U P A 2
H50E H 0.940203 0.125362 0.228099 0.131 Uiso 0.2725(11) 1 calc R U P A 2
H50F H 0.863655 0.132208 0.294593 0.131 Uiso 0.2725(11) 1 calc R U P A 2
C51B C 0.735(4) 0.0687(18) 0.153(2) 0.110(5) Uani 0.2725(11) 1 d D . P A 2
H51D H 0.713407 0.043797 0.202658 0.165 Uiso 0.2725(11) 1 calc R U P A 2
H51E H 0.792593 0.030217 0.138798 0.165 Uiso 0.2725(11) 1 calc R U P A 2
H51F H 0.670860 0.070849 0.104939 0.165 Uiso 0.2725(11) 1 calc R U P A 2
C52B C 0.620(2) 0.3635(14) -0.0837(13) 0.0471(16) Uani 0.2725(11) 1 d D . P A 2
H52B H 0.556055 0.374432 -0.057291 0.057 Uiso 0.2725(11) 1 calc R U P A 2
C53B C 0.574(3) 0.316(2) -0.1680(16) 0.067(3) Uani 0.2725(11) 1 d D . P A 2
H53D H 0.516845 0.353970 -0.203399 0.101 Uiso 0.2725(11) 1 calc R U P A 2
H53E H 0.542869 0.257774 -0.157866 0.101 Uiso 0.2725(11) 1 calc R U P A 2
H53F H 0.634449 0.306800 -0.196940 0.101 Uiso 0.2725(11) 1 calc R U P A 2
C54B C 0.665(3) 0.4555(15) -0.1002(19) 0.067(2) Uani 0.2725(11) 1 d D . P A 2
H54D H 0.715383 0.448547 -0.138304 0.101 Uiso 0.2725(11) 1 calc R U P A 2
H54E H 0.705918 0.481846 -0.046440 0.101 Uiso 0.2725(11) 1 calc R U P A 2
H54F H 0.603947 0.495501 -0.126469 0.101 Uiso 0.2725(11) 1 calc R U P A 2


_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
Pd1A C1A 1.956(4) . ?
Pd1A O2A 2.035(4) . ?
Pd1A O1A 2.045(5) . ?
Pd1A Br1A 2.4022(8) . ?
Pd1A Pd2A 3.0597(12) . ?
Pd2A C28A 1.951(6) . ?
Pd2A O1A 2.038(5) . ?
Pd2A O2A 2.059(4) . ?
Pd2A Br2A 2.3926(14) . ?
O1A H1C 0.8500 . ?
O2A H2C 0.8500 . ?
N1A C1A 1.363(6) . ?
N1A C3A 1.385(6) . ?
N1A C4A 1.448(5) . ?
C1A N2A 1.369(6) . ?
N2A C2A 1.402(8) . ?
N2A C16A 1.446(5) . ?
C2A C3A 1.362(7) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.396(3) . ?
C4A C9A 1.398(3) . ?
C5A C6A 1.397(3) . ?
C5A C10A 1.528(6) . ?
C6A C7A 1.393(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.392(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.396(3) . ?
C8A H8A 0.9500 . ?
C9A C13A 1.535(7) . ?
C10A C11A 1.528(5) . ?
C10A C12A 1.529(5) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C15A 1.520(6) . ?
C13A C14A 1.521(6) . ?
C13A H13A 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C21A 1.393(3) . ?
C16A C17A 1.394(3) . ?
C17A C18A 1.395(3) . ?
C17A C22A 1.538(9) . ?
C18A C19A 1.392(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.391(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.394(3) . ?
C20A H20A 0.9500 . ?
C21A C25A 1.510(7) . ?
C22A C23A 1.523(8) . ?
C22A C24A 1.525(8) . ?
C22A H22A 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.540(6) . ?
C25A C27A 1.541(6) . ?
C25A H25A 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
N3A C28A 1.336(9) . ?
N3A C30A 1.374(9) . ?
N3A C31A 1.462(7) . ?
C28A N4A 1.359(7) . ?
N4A C29A 1.396(9) . ?
N4A C43A 1.448(7) . ?
C29A C30A 1.345(11) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C36A 1.390(4) . ?
C31A C32A 1.393(4) . ?
C32A C33A 1.391(4) . ?
C32A C37A 1.526(8) . ?
C33A C34A 1.389(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.390(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.390(4) . ?
C35A H35A 0.9500 . ?
C36A C40A 1.527(10) . ?
C37A C38A 1.532(7) . ?
C37A C39A 1.532(6) . ?
C37A H37A 1.0000 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A C41A 1.541(11) . ?
C40A C42A 1.542(10) . ?
C40A H40A 1.0000 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A C44A 1.388(4) . ?
C43A C48A 1.388(4) . ?
C44A C45A 1.387(4) . ?
C44A C49A 1.580(12) . ?
C45A C46A 1.386(4) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.386(4) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.387(4) . ?
C47A H47A 0.9500 . ?
C48A C52A 1.540(9) . ?
C49A C51A 1.507(10) . ?
C49A C50A 1.507(10) . ?
C49A H49A 1.0000 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A C54A 1.520(7) . ?
C52A C53A 1.521(7) . ?
C52A H52A 1.0000 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
Pd1B C1B 1.956(6) . ?
Pd1B O2B 2.035(5) . ?
Pd1B O1B 2.045(6) . ?
Pd1B Br1B 2.393(3) . ?
Pd1B Pd2B 3.021(4) . ?
Pd2B C28B 1.952(7) . ?
Pd2B O1B 2.037(5) . ?
Pd2B O2B 2.060(5) . ?
Pd2B Br2B 2.358(3) . ?
O1B H1D 0.8500 . ?
O2B H2D 0.8500 . ?
N1B C1B 1.363(7) . ?
N1B C3B 1.385(7) . ?
N1B C4B 1.448(6) . ?
C1B N2B 1.368(7) . ?
N2B C2B 1.402(8) . ?
N2B C16B 1.445(6) . ?
C2B C3B 1.362(8) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.395(4) . ?
C4B C9B 1.396(4) . ?
C5B C6B 1.396(4) . ?
C5B C10B 1.528(7) . ?
C6B C7B 1.394(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.394(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.395(4) . ?
C8B H8B 0.9500 . ?
C9B C13B 1.535(8) . ?
C10B C11B 1.529(6) . ?
C10B C12B 1.529(6) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.520(7) . ?
C13B C15B 1.520(7) . ?
C13B H13B 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.392(4) . ?
C16B C21B 1.393(4) . ?
C17B C18B 1.393(4) . ?
C17B C22B 1.537(10) . ?
C18B C19B 1.392(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.392(4) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.393(4) . ?
C20B H20B 0.9500 . ?
C21B C25B 1.511(8) . ?
C22B C23B 1.523(8) . ?
C22B C24B 1.524(8) . ?
C22B H22B 1.0000 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C27B 1.541(7) . ?
C25B C26B 1.542(7) . ?
C25B H25B 1.0000 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B N4B 1.359(8) . ?
C28B N3B 1.42(2) . ?
N3B C30B 1.374(9) . ?
N3B C31B 1.463(8) . ?
N4B C29B 1.396(10) . ?
N4B C43B 1.447(8) . ?
C29B C30B 1.345(11) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C36B 1.390(4) . ?
C31B C32B 1.391(4) . ?
C32B C33B 1.390(4) . ?
C32B C37B 1.525(9) . ?
C33B C34B 1.390(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.390(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.390(4) . ?
C35B H35B 0.9500 . ?
C36B C40B 1.528(11) . ?
C37B C38B 1.531(7) . ?
C37B C39B 1.532(7) . ?
C37B H37B 1.0000 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B C41B 1.542(11) . ?
C40B C42B 1.542(11) . ?
C40B H40B 1.0000 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C44B 1.387(4) . ?
C43B C48B 1.388(4) . ?
C44B C45B 1.387(4) . ?
C44B C49B 1.580(12) . ?
C45B C46B 1.387(4) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.387(4) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.387(4) . ?
C47B H47B 0.9500 . ?
C48B C52B 1.540(9) . ?
C49B C51B 1.507(11) . ?
C49B C50B 1.508(11) . ?
C49B H49B 1.0000 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B C54B 1.521(8) . ?
C52B C53B 1.521(8) . ?
C52B H52B 1.0000 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?

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
C1A Pd1A O2A 93.0(4) . . ?
C1A Pd1A O1A 171.8(4) . . ?
O2A Pd1A O1A 79.3(4) . . ?
C1A Pd1A Br1A 93.2(4) . . ?
O2A Pd1A Br1A 172.93(16) . . ?
O1A Pd1A Br1A 94.7(3) . . ?
C1A Pd1A Pd2A 130.5(4) . . ?
O2A Pd1A Pd2A 41.94(11) . . ?
O1A Pd1A Pd2A 41.36(12) . . ?
Br1A Pd1A Pd2A 133.49(5) . . ?
C28A Pd2A O1A 99.5(4) . . ?
C28A Pd2A O2A 176.3(3) . . ?
O1A Pd2A O2A 78.9(3) . . ?
C28A Pd2A Br2A 90.45(19) . . ?
O1A Pd2A Br2A 168.2(7) . . ?
O2A Pd2A Br2A 91.51(11) . . ?
C28A Pd2A Pd1A 135.9(2) . . ?
O1A Pd2A Pd1A 41.55(14) . . ?
O2A Pd2A Pd1A 41.34(11) . . ?
Br2A Pd2A Pd1A 131.23(6) . . ?
Pd2A O1A Pd1A 97.09(15) . . ?
Pd2A O1A H1C 131.5 . . ?
Pd1A O1A H1C 131.5 . . ?
Pd1A O2A Pd2A 96.72(15) . . ?
Pd1A O2A H2C 131.6 . . ?
Pd2A O2A H2C 131.6 . . ?
C1A N1A C3A 111.5(10) . . ?
C1A N1A C4A 122.8(7) . . ?
C3A N1A C4A 125.4(10) . . ?
N1A C1A N2A 103.8(6) . . ?
N1A C1A Pd1A 129.7(6) . . ?
N2A C1A Pd1A 125.7(6) . . ?
C1A N2A C2A 111.3(10) . . ?
C1A N2A C16A 124.5(9) . . ?
C2A N2A C16A 123.4(11) . . ?
C3A C2A N2A 105.6(13) . . ?
C3A C2A H2A 127.2 . . ?
N2A C2A H2A 127.2 . . ?
C2A C3A N1A 107.2(13) . . ?
C2A C3A H3A 126.4 . . ?
N1A C3A H3A 126.4 . . ?
C5A C4A C9A 122.7(9) . . ?
C5A C4A N1A 117.9(10) . . ?
C9A C4A N1A 119.3(10) . . ?
C4A C5A C6A 118.4(9) . . ?
C4A C5A C10A 120.9(10) . . ?
C6A C5A C10A 120.5(11) . . ?
C7A C6A C5A 119.8(9) . . ?
C7A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C8A C7A C6A 120.7(10) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C7A C8A C9A 120.7(9) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C8A C9A C4A 117.6(9) . . ?
C8A C9A C13A 119.3(8) . . ?
C4A C9A C13A 123.1(9) . . ?
C5A C10A C11A 111.7(13) . . ?
C5A C10A C12A 111.5(11) . . ?
C11A C10A C12A 110.9(8) . . ?
C5A C10A H10A 107.5 . . ?
C11A C10A H10A 107.5 . . ?
C12A C10A H10A 107.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C15A C13A C14A 110.6(7) . . ?
C15A C13A C9A 108.9(8) . . ?
C14A C13A C9A 112.0(9) . . ?
C15A C13A H13A 108.4 . . ?
C14A C13A H13A 108.4 . . ?
C9A C13A H13A 108.4 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C21A C16A C17A 122.2(5) . . ?
C21A C16A N2A 119.4(5) . . ?
C17A C16A N2A 118.3(5) . . ?
C16A C17A C18A 118.0(6) . . ?
C16A C17A C22A 125.5(6) . . ?
C18A C17A C22A 116.4(5) . . ?
C19A C18A C17A 120.4(6) . . ?
C19A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C20A C19A C18A 120.9(6) . . ?
C20A C19A H19A 119.6 . . ?
C18A C19A H19A 119.6 . . ?
C19A C20A C21A 119.6(6) . . ?
C19A C20A H20A 120.2 . . ?
C21A C20A H20A 120.2 . . ?
C16A C21A C20A 118.9(5) . . ?
C16A C21A C25A 121.4(6) . . ?
C20A C21A C25A 119.6(6) . . ?
C23A C22A C24A 108.2(8) . . ?
C23A C22A C17A 119.6(8) . . ?
C24A C22A C17A 108.2(12) . . ?
C23A C22A H22A 106.7 . . ?
C24A C22A H22A 106.7 . . ?
C17A C22A H22A 106.7 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21A C25A C26A 106.5(6) . . ?
C21A C25A C27A 109.2(8) . . ?
C26A C25A C27A 110.3(6) . . ?
C21A C25A H25A 110.3 . . ?
C26A C25A H25A 110.3 . . ?
C27A C25A H25A 110.3 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C28A N3A C30A 110.7(6) . . ?
C28A N3A C31A 127.2(5) . . ?
C30A N3A C31A 121.6(5) . . ?
N3A C28A N4A 106.1(5) . . ?
N3A C28A Pd2A 129.0(5) . . ?
N4A C28A Pd2A 125.0(5) . . ?
C28A N4A C29A 109.3(6) . . ?
C28A N4A C43A 128.8(7) . . ?
C29A N4A C43A 121.9(7) . . ?
C30A C29A N4A 106.6(6) . . ?
C30A C29A H29A 126.7 . . ?
N4A C29A H29A 126.7 . . ?
C29A C30A N3A 107.3(6) . . ?
C29A C30A H30A 126.4 . . ?
N3A C30A H30A 126.4 . . ?
C36A C31A C32A 123.8(6) . . ?
C36A C31A N3A 118.4(5) . . ?
C32A C31A N3A 117.2(6) . . ?
C33A C32A C31A 116.8(7) . . ?
C33A C32A C37A 114.7(6) . . ?
C31A C32A C37A 128.4(7) . . ?
C34A C33A C32A 121.1(8) . . ?
C34A C33A H33A 119.4 . . ?
C32A C33A H33A 119.4 . . ?
C33A C34A C35A 120.3(7) . . ?
C33A C34A H34A 119.8 . . ?
C35A C34A H34A 119.8 . . ?
C34A C35A C36A 120.4(6) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A H35A 119.8 . . ?
C35A C36A C31A 117.6(6) . . ?
C35A C36A C40A 118.4(6) . . ?
C31A C36A C40A 124.1(6) . . ?
C32A C37A C38A 116.5(7) . . ?
C32A C37A C39A 111.6(7) . . ?
C38A C37A C39A 109.9(8) . . ?
C32A C37A H37A 106.1 . . ?
C38A C37A H37A 106.1 . . ?
C39A C37A H37A 106.1 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C36A C40A C41A 110.5(16) . . ?
C36A C40A C42A 110.7(7) . . ?
C41A C40A C42A 111.1(10) . . ?
C36A C40A H40A 108.1 . . ?
C41A C40A H40A 108.1 . . ?
C42A C40A H40A 108.1 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C44A C43A C48A 117.8(7) . . ?
C44A C43A N4A 123.3(8) . . ?
C48A C43A N4A 118.4(8) . . ?
C45A C44A C43A 122.9(8) . . ?
C45A C44A C49A 107.3(9) . . ?
C43A C44A C49A 129.6(9) . . ?
C46A C45A C44A 116.3(9) . . ?
C46A C45A H45A 121.8 . . ?
C44A C45A H45A 121.8 . . ?
C45A C46A C47A 123.6(9) . . ?
C45A C46A H46A 118.2 . . ?
C47A C46A H46A 118.2 . . ?
C46A C47A C48A 117.3(8) . . ?
C46A C47A H47A 121.3 . . ?
C48A C47A H47A 121.3 . . ?
C47A C48A C43A 121.9(7) . . ?
C47A C48A C52A 122.5(8) . . ?
C43A C48A C52A 115.3(7) . . ?
C51A C49A C50A 109.9(11) . . ?
C51A C49A C44A 107.5(8) . . ?
C50A C49A C44A 117.8(9) . . ?
C51A C49A H49A 107.0 . . ?
C50A C49A H49A 107.0 . . ?
C44A C49A H49A 107.0 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C54A C52A C53A 109.5(8) . . ?
C54A C52A C48A 111.4(8) . . ?
C53A C52A C48A 109.2(8) . . ?
C54A C52A H52A 108.9 . . ?
C53A C52A H52A 108.9 . . ?
C48A C52A H52A 108.9 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C1B Pd1B O2B 106.4(13) . . ?
C1B Pd1B O1B 170.2(18) . . ?
O2B Pd1B O1B 82.9(7) . . ?
C1B Pd1B Br1B 82.7(13) . . ?
O2B Pd1B Br1B 170.9(3) . . ?
O1B Pd1B Br1B 88.0(6) . . ?
C1B Pd1B Pd2B 145.8(13) . . ?
O2B Pd1B Pd2B 42.78(16) . . ?
O1B Pd1B Pd2B 42.18(16) . . ?
Br1B Pd1B Pd2B 128.49(16) . . ?
C28B Pd2B O1B 88.1(9) . . ?
C28B Pd2B O2B 169.8(8) . . ?
O1B Pd2B O2B 82.5(8) . . ?
C28B Pd2B Br2B 94.3(7) . . ?
O1B Pd2B Br2B 174(2) . . ?
O2B Pd2B Br2B 95.4(3) . . ?
C28B Pd2B Pd1B 129.6(7) . . ?
O1B Pd2B Pd1B 42.38(18) . . ?
O2B Pd2B Pd1B 42.14(16) . . ?
Br2B Pd2B Pd1B 133.90(19) . . ?
Pd2B O1B Pd1B 95.4(2) . . ?
Pd2B O1B H1D 132.3 . . ?
Pd1B O1B H1D 132.3 . . ?
Pd1B O2B Pd2B 95.1(2) . . ?
Pd1B O2B H2D 132.5 . . ?
Pd2B O2B H2D 132.5 . . ?
C1B N1B C3B 107(3) . . ?
C1B N1B C4B 132(2) . . ?
C3B N1B C4B 121(3) . . ?
N1B C1B N2B 107.2(19) . . ?
N1B C1B Pd1B 120.1(18) . . ?
N2B C1B Pd1B 124(2) . . ?
C1B N2B C2B 104(3) . . ?
C1B N2B C16B 126(3) . . ?
C2B N2B C16B 125(3) . . ?
C3B C2B N2B 106(4) . . ?
C3B C2B H2B 127.1 . . ?
N2B C2B H2B 127.1 . . ?
C2B C3B N1B 107(4) . . ?
C2B C3B H3B 126.4 . . ?
N1B C3B H3B 126.4 . . ?
C5B C4B C9B 123(2) . . ?
C5B C4B N1B 119(3) . . ?
C9B C4B N1B 118(3) . . ?
C4B C5B C6B 117(3) . . ?
C4B C5B C10B 125(3) . . ?
C6B C5B C10B 118(3) . . ?
C7B C6B C5B 123(3) . . ?
C7B C6B H6B 118.4 . . ?
C5B C6B H6B 118.4 . . ?
C8B C7B C6B 117(3) . . ?
C8B C7B H7B 121.4 . . ?
C6B C7B H7B 121.4 . . ?
C7B C8B C9B 123(3) . . ?
C7B C8B H8B 118.6 . . ?
C9B C8B H8B 118.6 . . ?
C8B C9B C4B 117(3) . . ?
C8B C9B C13B 119(3) . . ?
C4B C9B C13B 123(3) . . ?
C5B C10B C11B 115(4) . . ?
C5B C10B C12B 106(3) . . ?
C11B C10B C12B 111(2) . . ?
C5B C10B H10B 108.0 . . ?
C11B C10B H10B 108.0 . . ?
C12B C10B H10B 108.0 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B C15B 110.8(18) . . ?
C14B C13B C9B 112(3) . . ?
C15B C13B C9B 113(3) . . ?
C14B C13B H13B 107.0 . . ?
C15B C13B H13B 107.0 . . ?
C9B C13B H13B 107.0 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17B C16B C21B 127.3(16) . . ?
C17B C16B N2B 115.8(18) . . ?
C21B C16B N2B 116.7(19) . . ?
C16B C17B C18B 114.8(17) . . ?
C16B C17B C22B 110.6(18) . . ?
C18B C17B C22B 131.1(18) . . ?
C19B C18B C17B 123.4(19) . . ?
C19B C18B H18B 118.3 . . ?
C17B C18B H18B 118.3 . . ?
C20B C19B C18B 116.4(19) . . ?
C20B C19B H19B 121.8 . . ?
C18B C19B H19B 121.8 . . ?
C19B C20B C21B 125.5(18) . . ?
C19B C20B H20B 117.3 . . ?
C21B C20B H20B 117.3 . . ?
C16B C21B C20B 112.7(16) . . ?
C16B C21B C25B 126.0(19) . . ?
C20B C21B C25B 121.3(19) . . ?
C23B C22B C24B 108(2) . . ?
C23B C22B C17B 95(3) . . ?
C24B C22B C17B 113(4) . . ?
C23B C22B H22B 113.0 . . ?
C24B C22B H22B 113.0 . . ?
C17B C22B H22B 113.0 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21B C25B C27B 126(3) . . ?
C21B C25B C26B 119(2) . . ?
C27B C25B C26B 107.0(16) . . ?
C21B C25B H25B 99.4 . . ?
C27B C25B H25B 99.4 . . ?
C26B C25B H25B 99.4 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N4B C28B N3B 102.1(10) . . ?
N4B C28B Pd2B 132.4(12) . . ?
N3B C28B Pd2B 125.5(12) . . ?
C30B N3B C28B 111.2(9) . . ?
C30B N3B C31B 123.7(12) . . ?
C28B N3B C31B 125.1(11) . . ?
C28B N4B C29B 112.3(11) . . ?
C28B N4B C43B 125.3(18) . . ?
C29B N4B C43B 121.9(18) . . ?
C30B C29B N4B 107.1(11) . . ?
C30B C29B H29B 126.4 . . ?
N4B C29B H29B 126.4 . . ?
C29B C30B N3B 107.3(7) . . ?
C29B C30B H30B 126.4 . . ?
N3B C30B H30B 126.4 . . ?
C36B C31B C32B 121.5(14) . . ?
C36B C31B N3B 117.1(14) . . ?
C32B C31B N3B 121.3(16) . . ?
C33B C32B C31B 119.8(18) . . ?
C33B C32B C37B 136.5(16) . . ?
C31B C32B C37B 101.9(18) . . ?
C34B C33B C32B 120(2) . . ?
C34B C33B H33B 120.2 . . ?
C32B C33B H33B 120.2 . . ?
C33B C34B C35B 120(2) . . ?
C33B C34B H34B 120.2 . . ?
C35B C34B H34B 120.2 . . ?
C36B C35B C34B 121.7(16) . . ?
C36B C35B H35B 119.1 . . ?
C34B C35B H35B 119.1 . . ?
C35B C36B C31B 117.7(13) . . ?
C35B C36B C40B 118.1(15) . . ?
C31B C36B C40B 124.2(15) . . ?
C32B C37B C38B 98(2) . . ?
C32B C37B C39B 104(2) . . ?
C38B C37B C39B 113.7(19) . . ?
C32B C37B H37B 113.3 . . ?
C38B C37B H37B 113.3 . . ?
C39B C37B H37B 113.3 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C36B C40B C41B 109(5) . . ?
C36B C40B C42B 110.9(17) . . ?
C41B C40B C42B 110(2) . . ?
C36B C40B H40B 109.1 . . ?
C41B C40B H40B 109.1 . . ?
C42B C40B H40B 109.1 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40B C42B H42D 109.5 . . ?
C40B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C44B C43B C48B 138.0(17) . . ?
C44B C43B N4B 107(2) . . ?
C48B C43B N4B 115(2) . . ?
C45B C44B C43B 102.3(19) . . ?
C45B C44B C49B 152(2) . . ?
C43B C44B C49B 104(2) . . ?
C46B C45B C44B 137(2) . . ?
C46B C45B H45B 111.7 . . ?
C44B C45B H45B 111.7 . . ?
C47B C46B C45B 104(2) . . ?
C47B C46B H46B 128.0 . . ?
C45B C46B H46B 128.0 . . ?
C46B C47B C48B 136(2) . . ?
C46B C47B H47B 112.0 . . ?
C48B C47B H47B 112.0 . . ?
C47B C48B C43B 102.9(18) . . ?
C47B C48B C52B 107(2) . . ?
C43B C48B C52B 149(2) . . ?
C51B C49B C50B 110(2) . . ?
C51B C49B C44B 122(3) . . ?
C50B C49B C44B 100(2) . . ?
C51B C49B H49B 108.1 . . ?
C50B C49B H49B 108.1 . . ?
C44B C49B H49B 108.1 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C54B C52B C53B 109(2) . . ?
C54B C52B C48B 114(2) . . ?
C53B C52B C48B 112(2) . . ?
C54B C52B H52B 107.2 . . ?
C53B C52B H52B 107.2 . . ?
C48B C52B H52B 107.2 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?

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
C3A N1A C1A N2A 4.8(19) . . . . ?
C4A N1A C1A N2A 179.0(13) . . . . ?
C3A N1A C1A Pd1A 174.7(14) . . . . ?
C4A N1A C1A Pd1A -11(2) . . . . ?
N1A C1A N2A C2A -7.8(18) . . . . ?
Pd1A C1A N2A C2A -178.2(15) . . . . ?
N1A C1A N2A C16A -177.9(10) . . . . ?
Pd1A C1A N2A C16A 11.7(15) . . . . ?
C1A N2A C2A C3A 8(2) . . . . ?
C16A N2A C2A C3A 178.1(14) . . . . ?
N2A C2A C3A N1A -5(3) . . . . ?
C1A N1A C3A C2A 0(3) . . . . ?
C4A N1A C3A C2A -174.1(19) . . . . ?
C1A N1A C4A C5A -65.5(17) . . . . ?
C3A N1A C4A C5A 107.8(18) . . . . ?
C1A N1A C4A C9A 111.9(15) . . . . ?
C3A N1A C4A C9A -75(2) . . . . ?
C9A C4A C5A C6A -0.2(3) . . . . ?
N1A C4A C5A C6A 177.1(8) . . . . ?
C9A C4A C5A C10A 174.7(10) . . . . ?
N1A C4A C5A C10A -8.0(9) . . . . ?
C4A C5A C6A C7A -0.3(3) . . . . ?
C10A C5A C6A C7A -175.3(10) . . . . ?
C5A C6A C7A C8A 0.9(5) . . . . ?
C6A C7A C8A C9A -0.9(7) . . . . ?
C7A C8A C9A C4A 0.3(7) . . . . ?
C7A C8A C9A C13A 178.1(7) . . . . ?
C5A C4A C9A C8A 0.2(5) . . . . ?
N1A C4A C9A C8A -177.1(8) . . . . ?
C5A C4A C9A C13A -177.4(6) . . . . ?
N1A C4A C9A C13A 5.3(9) . . . . ?
C4A C5A C10A C11A 152.9(9) . . . . ?
C6A C5A C10A C11A -32.3(14) . . . . ?
C4A C5A C10A C12A -82.3(14) . . . . ?
C6A C5A C10A C12A 92.5(13) . . . . ?
C8A C9A C13A C15A -79.6(10) . . . . ?
C4A C9A C13A C15A 98.0(9) . . . . ?
C8A C9A C13A C14A 43.1(9) . . . . ?
C4A C9A C13A C14A -139.3(7) . . . . ?
C1A N2A C16A C21A -88.4(11) . . . . ?
C2A N2A C16A C21A 102.7(16) . . . . ?
C1A N2A C16A C17A 95.5(9) . . . . ?
C2A N2A C16A C17A -73.4(16) . . . . ?
C21A C16A C17A C18A 0.0(3) . . . . ?
N2A C16A C17A C18A 176.0(8) . . . . ?
C21A C16A C17A C22A 176.3(9) . . . . ?
N2A C16A C17A C22A -7.7(10) . . . . ?
C16A C17A C18A C19A 0.0(3) . . . . ?
C22A C17A C18A C19A -176.7(8) . . . . ?
C17A C18A C19A C20A 0.1(6) . . . . ?
C18A C19A C20A C21A 0.0(8) . . . . ?
C17A C16A C21A C20A 0.1(6) . . . . ?
N2A C16A C21A C20A -175.9(9) . . . . ?
C17A C16A C21A C25A 176.6(8) . . . . ?
N2A C16A C21A C25A 0.6(10) . . . . ?
C19A C20A C21A C16A -0.1(7) . . . . ?
C19A C20A C21A C25A -176.6(8) . . . . ?
C16A C17A C22A C23A -131.7(9) . . . . ?
C18A C17A C22A C23A 44.7(10) . . . . ?
C16A C17A C22A C24A 104.0(11) . . . . ?
C18A C17A C22A C24A -79.7(10) . . . . ?
C16A C21A C25A C26A -103.8(8) . . . . ?
C20A C21A C25A C26A 72.6(9) . . . . ?
C16A C21A C25A C27A 137.1(7) . . . . ?
C20A C21A C25A C27A -46.5(9) . . . . ?
C30A N3A C28A N4A 1.4(9) . . . . ?
C31A N3A C28A N4A 173.7(7) . . . . ?
C30A N3A C28A Pd2A -179.1(6) . . . . ?
C31A N3A C28A Pd2A -6.8(11) . . . . ?
N3A C28A N4A C29A 0.0(9) . . . . ?
Pd2A C28A N4A C29A -179.6(7) . . . . ?
N3A C28A N4A C43A 176.5(8) . . . . ?
Pd2A C28A N4A C43A -3.0(12) . . . . ?
C28A N4A C29A C30A -1.4(11) . . . . ?
C43A N4A C29A C30A -178.2(9) . . . . ?
N4A C29A C30A N3A 2.2(12) . . . . ?
C28A N3A C30A C29A -2.3(12) . . . . ?
C31A N3A C30A C29A -175.1(8) . . . . ?
C28A N3A C31A C36A 107.6(8) . . . . ?
C30A N3A C31A C36A -80.9(9) . . . . ?
C28A N3A C31A C32A -80.3(8) . . . . ?
C30A N3A C31A C32A 91.2(9) . . . . ?
C36A C31A C32A C33A 0.3(3) . . . . ?
N3A C31A C32A C33A -171.3(5) . . . . ?
C36A C31A C32A C37A -174.8(8) . . . . ?
N3A C31A C32A C37A 13.6(9) . . . . ?
C31A C32A C33A C34A 0.1(3) . . . . ?
C37A C32A C33A C34A 175.9(8) . . . . ?
C32A C33A C34A C35A -0.2(6) . . . . ?
C33A C34A C35A C36A -0.1(8) . . . . ?
C34A C35A C36A C31A 0.5(7) . . . . ?
C34A C35A C36A C40A -179.1(7) . . . . ?
C32A C31A C36A C35A -0.6(6) . . . . ?
N3A C31A C36A C35A 170.9(5) . . . . ?
C32A C31A C36A C40A 179.0(7) . . . . ?
N3A C31A C36A C40A -9.5(8) . . . . ?
C33A C32A C37A C38A -48.1(6) . . . . ?
C31A C32A C37A C38A 127.1(7) . . . . ?
C33A C32A C37A C39A 79.2(7) . . . . ?
C31A C32A C37A C39A -105.7(9) . . . . ?
C35A C36A C40A C41A -73.1(14) . . . . ?
C31A C36A C40A C41A 107.3(14) . . . . ?
C35A C36A C40A C42A 50.4(10) . . . . ?
C31A C36A C40A C42A -129.3(8) . . . . ?
C28A N4A C43A C44A 87.6(10) . . . . ?
C29A N4A C43A C44A -96.3(11) . . . . ?
C28A N4A C43A C48A -100.8(10) . . . . ?
C29A N4A C43A C48A 75.3(10) . . . . ?
C48A C43A C44A C45A -0.06(19) . . . . ?
N4A C43A C44A C45A 171.6(10) . . . . ?
C48A C43A C44A C49A 174.8(11) . . . . ?
N4A C43A C44A C49A -13.5(11) . . . . ?
C43A C44A C45A C46A -0.2(2) . . . . ?
C49A C44A C45A C46A -176.1(9) . . . . ?
C44A C45A C46A C47A 0.6(5) . . . . ?
C45A C46A C47A C48A -0.6(6) . . . . ?
C46A C47A C48A C43A 0.3(6) . . . . ?
C46A C47A C48A C52A -173.1(10) . . . . ?
C44A C43A C48A C47A 0.0(4) . . . . ?
N4A C43A C48A C47A -172.1(10) . . . . ?
C44A C43A C48A C52A 173.9(9) . . . . ?
N4A C43A C48A C52A 1.8(9) . . . . ?
C45A C44A C49A C51A -75.4(12) . . . . ?
C43A C44A C49A C51A 109.1(12) . . . . ?
C45A C44A C49A C50A 49.4(10) . . . . ?
C43A C44A C49A C50A -126.1(10) . . . . ?
C47A C48A C52A C54A -53.7(10) . . . . ?
C43A C48A C52A C54A 132.4(8) . . . . ?
C47A C48A C52A C53A 67.3(10) . . . . ?
C43A C48A C52A C53A -106.5(8) . . . . ?
C3B N1B C1B N2B -17(6) . . . . ?
C4B N1B C1B N2B 161(5) . . . . ?
C3B N1B C1B Pd1B -165(4) . . . . ?
C4B N1B C1B Pd1B 13(8) . . . . ?
N1B C1B N2B C2B 28(5) . . . . ?
Pd1B C1B N2B C2B 175(4) . . . . ?
N1B C1B N2B C16B -176(3) . . . . ?
Pd1B C1B N2B C16B -29(5) . . . . ?
C1B N2B C2B C3B -29(7) . . . . ?
C16B N2B C2B C3B 174(4) . . . . ?
N2B C2B C3B N1B 19(8) . . . . ?
C1B N1B C3B C2B -2(8) . . . . ?
C4B N1B C3B C2B -179(6) . . . . ?
C1B N1B C4B C5B -85(6) . . . . ?
C3B N1B C4B C5B 92(5) . . . . ?
C1B N1B C4B C9B 100(6) . . . . ?
C3B N1B C4B C9B -83(6) . . . . ?
C9B C4B C5B C6B 0.0(3) . . . . ?
N1B C4B C5B C6B -174(2) . . . . ?
C9B C4B C5B C10B -177(3) . . . . ?
N1B C4B C5B C10B 8(3) . . . . ?
C4B C5B C6B C7B 0.0(3) . . . . ?
C10B C5B C6B C7B 178(3) . . . . ?
C5B C6B C7B C8B 0.0(7) . . . . ?
C6B C7B C8B C9B 0.0(9) . . . . ?
C7B C8B C9B C4B 0.0(9) . . . . ?
C7B C8B C9B C13B 170(2) . . . . ?
C5B C4B C9B C8B 0.0(7) . . . . ?
N1B C4B C9B C8B 174(2) . . . . ?
C5B C4B C9B C13B -169(2) . . . . ?
N1B C4B C9B C13B 5(3) . . . . ?
C4B C5B C10B C11B 131(3) . . . . ?
C6B C5B C10B C11B -46(4) . . . . ?
C4B C5B C10B C12B -105(4) . . . . ?
C6B C5B C10B C12B 77(4) . . . . ?
C8B C9B C13B C14B 54(3) . . . . ?
C4B C9B C13B C14B -137(2) . . . . ?
C8B C9B C13B C15B -72(3) . . . . ?
C4B C9B C13B C15B 97(3) . . . . ?
C1B N2B C16B C17B 108(3) . . . . ?
C2B N2B C16B C17B -100(5) . . . . ?
C1B N2B C16B C21B -67(4) . . . . ?
C2B N2B C16B C21B 85(5) . . . . ?
C21B C16B C17B C18B 0.0(3) . . . . ?
N2B C16B C17B C18B -174(3) . . . . ?
C21B C16B C17B C22B -161(2) . . . . ?
N2B C16B C17B C22B 24(3) . . . . ?
C16B C17B C18B C19B 0.0(3) . . . . ?
C22B C17B C18B C19B 156(3) . . . . ?
C17B C18B C19B C20B -0.1(7) . . . . ?
C18B C19B C20B C21B 0.1(9) . . . . ?
C17B C16B C21B C20B 0.1(7) . . . . ?
N2B C16B C21B C20B 174(3) . . . . ?
C17B C16B C21B C25B 180(3) . . . . ?
N2B C16B C21B C25B -6(3) . . . . ?
C19B C20B C21B C16B -0.2(9) . . . . ?
C19B C20B C21B C25B 180(3) . . . . ?
C16B C17B C22B C23B -139(2) . . . . ?
C18B C17B C22B C23B 64(3) . . . . ?
C16B C17B C22B C24B 108(3) . . . . ?
C18B C17B C22B C24B -49(4) . . . . ?
C16B C21B C25B C27B 138(3) . . . . ?
C20B C21B C25B C27B -42(3) . . . . ?
C16B C21B C25B C26B -78(3) . . . . ?
C20B C21B C25B C26B 102(3) . . . . ?
N4B C28B N3B C30B 2(3) . . . . ?
Pd2B C28B N3B C30B -179.8(19) . . . . ?
N4B C28B N3B C31B -176(2) . . . . ?
Pd2B C28B N3B C31B 3(3) . . . . ?
N3B C28B N4B C29B -2(3) . . . . ?
Pd2B C28B N4B C29B 180(2) . . . . ?
N3B C28B N4B C43B 170(3) . . . . ?
Pd2B C28B N4B C43B -9(4) . . . . ?
C28B N4B C29B C30B 1(4) . . . . ?
C43B N4B C29B C30B -171(3) . . . . ?
N4B C29B C30B N3B 0(4) . . . . ?
C28B N3B C30B C29B -1(3) . . . . ?
C31B N3B C30B C29B 176(2) . . . . ?
C30B N3B C31B C36B -69(2) . . . . ?
C28B N3B C31B C36B 107(2) . . . . ?
C30B N3B C31B C32B 109(2) . . . . ?
C28B N3B C31B C32B -74(2) . . . . ?
C36B C31B C32B C33B 0.0(3) . . . . ?
N3B C31B C32B C33B -178.5(14) . . . . ?
C36B C31B C32B C37B 167.3(16) . . . . ?
N3B C31B C32B C37B -11.1(19) . . . . ?
C31B C32B C33B C34B 0.1(3) . . . . ?
C37B C32B C33B C34B -162(2) . . . . ?
C32B C33B C34B C35B -0.1(7) . . . . ?
C33B C34B C35B C36B 0.2(10) . . . . ?
C34B C35B C36B C31B -0.2(9) . . . . ?
C34B C35B C36B C40B 178.2(18) . . . . ?
C32B C31B C36B C35B 0.1(7) . . . . ?
N3B C31B C36B C35B 178.6(13) . . . . ?
C32B C31B C36B C40B -178.2(19) . . . . ?
N3B C31B C36B C40B 0.4(18) . . . . ?
C33B C32B C37B C38B -21(2) . . . . ?
C31B C32B C37B C38B 175.1(15) . . . . ?
C33B C32B C37B C39B 96(2) . . . . ?
C31B C32B C37B C39B -68(2) . . . . ?
C35B C36B C40B C41B 40(4) . . . . ?
C31B C36B C40B C41B -142(4) . . . . ?
C35B C36B C40B C42B -81(2) . . . . ?
C31B C36B C40B C42B 97(2) . . . . ?
C28B N4B C43B C44B 100(3) . . . . ?
C29B N4B C43B C44B -89(3) . . . . ?
C28B N4B C43B C48B -81(3) . . . . ?
C29B N4B C43B C48B 90(3) . . . . ?
C48B C43B C44B C45B 0.0(2) . . . . ?
N4B C43B C44B C45B 178(2) . . . . ?
C48B C43B C44B C49B -169(2) . . . . ?
N4B C43B C44B C49B 9.3(19) . . . . ?
C43B C44B C45B C46B 0.0(2) . . . . ?
C49B C44B C45B C46B 157(5) . . . . ?
C44B C45B C46B C47B 0.1(4) . . . . ?
C45B C46B C47B C48B -0.1(6) . . . . ?
C46B C47B C48B C43B 0.0(6) . . . . ?
C46B C47B C48B C52B 171(2) . . . . ?
C44B C43B C48B C47B 0.0(4) . . . . ?
N4B C43B C48B C47B -178(3) . . . . ?
C44B C43B C48B C52B -164(5) . . . . ?
N4B C43B C48B C52B 18(4) . . . . ?
C45B C44B C49B C51B -74(5) . . . . ?
C43B C44B C49B C51B 83(3) . . . . ?
C45B C44B C49B C50B 47(5) . . . . ?
C43B C44B C49B C50B -156.0(19) . . . . ?
C47B C48B C52B C54B -45(3) . . . . ?
C43B C48B C52B C54B 118(4) . . . . ?
C47B C48B C52B C53B 79(2) . . . . ?
C43B C48B C52B C53B -117(4) . . . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.079


####################################################################### 
# 
# 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. 
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#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 2079917'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-04-25 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT601_2b                  
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         51 Ang**3
RESPONSE: The analysis of the residual electron density did not reveal
 the presence of any solvent molecule.
;
_vrf_PLAT911_2b                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: Seven reflections (2 0 0, 0 2 0, 1 1 1, 0 0 2, 0 0 4, 2 0 4, 0 0 6)
 were not collected due to both the presence of the beam-stop and the fixed
 kappa-geometry of the instrument.
;
_vrf_PLAT913_2b                  
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          4 Note  
RESPONSE: Four strong reflections (1 1 1, 0 0 2, 2 0 4, 0 0 6) were not
 collected due to both the presence of the beam-stop and the fixed
 kappa-geometry of the instrument.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 Br4 N4 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H76 Br4 Cl4 N4 Pd2'
_chemical_formula_weight         1479.44

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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      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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   14.6417(4)
_cell_length_b                   19.3275(6)
_cell_length_c                   22.4789(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6361.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9430
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      35.59

_exptl_crystal_description       block
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    3.282
_shelx_estimated_absorpt_T_min   0.256
_shelx_estimated_absorpt_T_max   0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0846
_exptl_absorpt_correction_T_max  0.1649
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_power             50
_diffrn_source_current           30
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            120402
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         34.998
_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             13997
_reflns_number_gt                12064
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+6.6724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13997
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_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 0.46829(2) 0.58889(2) 0.50140(2) 0.01437(3) Uani 1 1 d . . . . .
Br1 Br 0.60533(2) 0.51829(2) 0.52865(2) 0.02364(4) Uani 1 1 d . . . . .
Br2 Br 0.54472(2) 0.69093(2) 0.53513(2) 0.02265(4) Uani 1 1 d . . . . .
N1 N 0.31975(9) 0.64761(7) 0.42585(6) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.30429(9) 0.67902(7) 0.51735(6) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.35924(10) 0.64245(7) 0.48024(6) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.23040(11) 0.70605(9) 0.48632(8) 0.0241(3) Uani 1 1 d . . . . .
H2 H 0.182002 0.732870 0.502459 0.029 Uiso 1 1 calc R U . . .
C3 C 0.24030(11) 0.68710(9) 0.42913(8) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.200718 0.698462 0.397105 0.028 Uiso 1 1 calc R U . . .
C4 C 0.35470(11) 0.62172(9) 0.37018(7) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.43242(12) 0.65383(10) 0.34594(8) 0.0256(3) Uani 1 1 d . . . . .
C6 C 0.46265(15) 0.62966(12) 0.29072(9) 0.0337(4) Uani 1 1 d . . . . .
H6 H 0.515591 0.649492 0.273220 0.040 Uiso 1 1 calc R U . . .
C7 C 0.41694(17) 0.57749(13) 0.26116(9) 0.0367(4) Uani 1 1 d . . . . .
H7 H 0.438718 0.561907 0.223671 0.044 Uiso 1 1 calc R U . . .
C8 C 0.33992(14) 0.54779(11) 0.28559(8) 0.0306(4) Uani 1 1 d . . . . .
H8 H 0.309082 0.512212 0.264450 0.037 Uiso 1 1 calc R U . . .
C9 C 0.30649(12) 0.56901(9) 0.34071(7) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.47826(14) 0.71489(12) 0.37625(9) 0.0331(4) Uani 1 1 d . . . . .
H10 H 0.470805 0.708294 0.420101 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4293(2) 0.78241(14) 0.35983(16) 0.0588(8) Uani 1 1 d . . . . .
H11A H 0.436364 0.791147 0.317131 0.088 Uiso 1 1 calc R U . . .
H11B H 0.456100 0.820803 0.382346 0.088 Uiso 1 1 calc R U . . .
H11C H 0.364297 0.778413 0.369524 0.088 Uiso 1 1 calc R U . . .
C12 C 0.58066(19) 0.7198(2) 0.36385(13) 0.0591(9) Uani 1 1 d . . . . .
H12A H 0.609824 0.675539 0.373326 0.089 Uiso 1 1 calc R U . . .
H12B H 0.607369 0.756411 0.388521 0.089 Uiso 1 1 calc R U . . .
H12C H 0.590476 0.730699 0.321748 0.089 Uiso 1 1 calc R U . . .
C13 C 0.21920(13) 0.53686(11) 0.36472(9) 0.0292(4) Uani 1 1 d . . . . .
H13 H 0.213451 0.549724 0.407644 0.035 Uiso 1 1 calc R U . . .
C14 C 0.13572(15) 0.56604(14) 0.33138(12) 0.0426(5) Uani 1 1 d . . . . .
H14A H 0.139872 0.553772 0.289161 0.064 Uiso 1 1 calc R U . . .
H14B H 0.134458 0.616506 0.335492 0.064 Uiso 1 1 calc R U . . .
H14C H 0.079733 0.546388 0.348269 0.064 Uiso 1 1 calc R U . . .
C15 C 0.21811(17) 0.45744(12) 0.36013(11) 0.0398(5) Uani 1 1 d . . . . .
H15A H 0.218796 0.443771 0.318153 0.060 Uiso 1 1 calc R U . . .
H15B H 0.162785 0.439447 0.379175 0.060 Uiso 1 1 calc R U . . .
H15C H 0.272067 0.438514 0.380153 0.060 Uiso 1 1 calc R U . . .
C16 C 0.31672(10) 0.69532(8) 0.57960(7) 0.0199(3) Uani 1 1 d . . . . .
C17 C 0.34246(11) 0.76356(9) 0.59378(8) 0.0241(3) Uani 1 1 d . . . . .
C18 C 0.34266(14) 0.78078(11) 0.65419(9) 0.0322(4) Uani 1 1 d . . . . .
H18 H 0.359430 0.826286 0.665840 0.039 Uiso 1 1 calc R U . . .
C19 C 0.31902(16) 0.73313(12) 0.69730(9) 0.0356(4) Uani 1 1 d . . . . .
H19 H 0.318409 0.746497 0.737961 0.043 Uiso 1 1 calc R U . . .
C20 C 0.29624(15) 0.66608(12) 0.68172(8) 0.0324(4) Uani 1 1 d . . . . .
H20 H 0.281788 0.633506 0.711936 0.039 Uiso 1 1 calc R U . . .
C21 C 0.29422(12) 0.64563(9) 0.62210(8) 0.0243(3) Uani 1 1 d . . . . .
C22 C 0.36773(13) 0.81728(9) 0.54743(10) 0.0288(3) Uani 1 1 d . . . . .
H22 H 0.381273 0.792595 0.509344 0.035 Uiso 1 1 calc R U . . .
C23 C 0.28923(15) 0.86793(11) 0.53599(12) 0.0379(5) Uani 1 1 d . . . . .
H23A H 0.308693 0.902819 0.507009 0.057 Uiso 1 1 calc R U . . .
H23B H 0.272316 0.890735 0.573334 0.057 Uiso 1 1 calc R U . . .
H23C H 0.236459 0.842633 0.520302 0.057 Uiso 1 1 calc R U . . .
C24 C 0.45288(15) 0.85855(11) 0.56519(13) 0.0395(5) Uani 1 1 d . . . . .
H24A H 0.502196 0.826523 0.575701 0.059 Uiso 1 1 calc R U . . .
H24B H 0.438631 0.887937 0.599489 0.059 Uiso 1 1 calc R U . . .
H24C H 0.472241 0.887577 0.531746 0.059 Uiso 1 1 calc R U . . .
C25 C 0.26687(14) 0.57221(10) 0.60640(9) 0.0283(3) Uani 1 1 d . . . . .
H25 H 0.274133 0.566420 0.562451 0.034 Uiso 1 1 calc R U . . .
C26 C 0.16660(18) 0.55899(15) 0.62179(13) 0.0476(6) Uani 1 1 d . . . . .
H26A H 0.127738 0.589880 0.598243 0.071 Uiso 1 1 calc R U . . .
H26B H 0.156671 0.567835 0.664228 0.071 Uiso 1 1 calc R U . . .
H26C H 0.151165 0.510784 0.612756 0.071 Uiso 1 1 calc R U . . .
C27 C 0.32978(19) 0.51936(12) 0.63724(11) 0.0415(5) Uani 1 1 d . . . . .
H27A H 0.393041 0.527174 0.624681 0.062 Uiso 1 1 calc R U . . .
H27B H 0.311112 0.472394 0.626177 0.062 Uiso 1 1 calc R U . . .
H27C H 0.325216 0.524872 0.680474 0.062 Uiso 1 1 calc R U . . .
Cl1A Cl 0.4985(2) 0.40485(10) 0.25270(11) 0.0546(4) Uani 0.828(12) 1 d D . P A
1
Cl2A Cl 0.37187(18) 0.3029(2) 0.30134(7) 0.0645(5) Uani 0.828(12) 1 d D . P A 1
C28A C 0.4594(8) 0.3635(4) 0.31765(18) 0.0452(7) Uani 0.828(12) 1 d D . P A 1
H28A H 0.435769 0.398652 0.345749 0.054 Uiso 0.828(12) 1 calc R U P A 1
H28B H 0.511047 0.339364 0.337086 0.054 Uiso 0.828(12) 1 calc R U P A 1
Cl1B Cl 0.4818(9) 0.4067(6) 0.2628(4) 0.0546(4) Uani 0.172(12) 1 d D . P A 2
Cl2B Cl 0.3887(8) 0.2815(8) 0.3038(4) 0.0645(5) Uani 0.172(12) 1 d D . P A 2
C28B C 0.455(4) 0.355(2) 0.3246(7) 0.0452(7) Uani 0.172(12) 1 d D . P A 2
H28C H 0.420372 0.382427 0.353949 0.054 Uiso 0.172(12) 1 calc R U P A 2
H28D H 0.511995 0.338793 0.343717 0.054 Uiso 0.172(12) 1 calc R U P A 2


_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 1.9614(14) . ?
Pd1 Br2 2.3908(2) . ?
Pd1 Br1 2.4309(2) 5_666 ?
Pd1 Br1 2.5026(2) . ?
N1 C1 1.3561(19) . ?
N1 C3 1.393(2) . ?
N1 C4 1.442(2) . ?
N2 C1 1.3575(19) . ?
N2 C2 1.389(2) . ?
N2 C16 1.446(2) . ?
C2 C3 1.344(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.405(2) . ?
C4 C5 1.406(2) . ?
C5 C6 1.398(3) . ?
C5 C10 1.519(3) . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.520(3) . ?
C10 C12 1.528(3) . ?
C10 C11 1.534(4) . ?
C10 H10 1.0000 . ?
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 C15 1.539(3) . ?
C13 C14 1.541(3) . ?
C13 H13 1.0000 . ?
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 C21 1.394(2) . ?
C16 C17 1.408(2) . ?
C17 C18 1.398(3) . ?
C17 C22 1.517(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 C25 1.516(3) . ?
C22 C23 1.531(3) . ?
C22 C24 1.533(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.530(3) . ?
C25 C27 1.540(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cl1A C28A 1.760(3) . ?
Cl2A C28A 1.774(4) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
Cl1B C28B 1.759(4) . ?
Cl2B C28B 1.774(5) . ?
C28B H28C 0.9900 . ?
C28B H28D 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 Br2 91.30(4) . . ?
C1 Pd1 Br1 91.22(4) . 5_666 ?
Br2 Pd1 Br1 176.920(8) . 5_666 ?
C1 Pd1 Br1 178.77(4) . . ?
Br2 Pd1 Br1 89.823(7) . . ?
Br1 Pd1 Br1 87.642(6) 5_666 . ?
Pd1 Br1 Pd1 92.357(7) 5_666 . ?
C1 N1 C3 110.40(13) . . ?
C1 N1 C4 127.28(12) . . ?
C3 N1 C4 122.17(13) . . ?
C1 N2 C2 110.42(13) . . ?
C1 N2 C16 129.31(13) . . ?
C2 N2 C16 120.14(13) . . ?
N1 C1 N2 105.25(12) . . ?
N1 C1 Pd1 127.20(11) . . ?
N2 C1 Pd1 127.46(11) . . ?
C3 C2 N2 107.08(14) . . ?
C3 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
C2 C3 N1 106.85(14) . . ?
C2 C3 H3 126.6 . . ?
N1 C3 H3 126.6 . . ?
C9 C4 C5 122.96(15) . . ?
C9 C4 N1 118.84(14) . . ?
C5 C4 N1 118.06(15) . . ?
C6 C5 C4 116.91(18) . . ?
C6 C5 C10 121.19(18) . . ?
C4 C5 C10 121.79(16) . . ?
C7 C6 C5 121.18(19) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 120.57(18) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.24(19) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.12(17) . . ?
C8 C9 C13 119.38(17) . . ?
C4 C9 C13 123.46(15) . . ?
C5 C10 C12 113.6(2) . . ?
C5 C10 C11 110.29(17) . . ?
C12 C10 C11 111.2(2) . . ?
C5 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
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 . . ?
C9 C13 C15 113.12(17) . . ?
C9 C13 C14 110.17(18) . . ?
C15 C13 C14 108.93(17) . . ?
C9 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
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 . . ?
C21 C16 C17 123.59(15) . . ?
C21 C16 N2 118.91(14) . . ?
C17 C16 N2 117.18(15) . . ?
C18 C17 C16 116.32(18) . . ?
C18 C17 C22 120.25(17) . . ?
C16 C17 C22 123.43(16) . . ?
C19 C18 C17 121.48(18) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.51(18) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.9(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 117.21(17) . . ?
C16 C21 C25 123.21(15) . . ?
C20 C21 C25 119.57(17) . . ?
C17 C22 C23 111.71(17) . . ?
C17 C22 C24 112.07(18) . . ?
C23 C22 C24 108.75(16) . . ?
C17 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.93(17) . . ?
C21 C25 C27 110.98(17) . . ?
C26 C25 C27 111.18(19) . . ?
C21 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl1A C28A Cl2A 111.3(2) . . ?
Cl1A C28A H28A 109.4 . . ?
Cl2A C28A H28A 109.4 . . ?
Cl1A C28A H28B 109.4 . . ?
Cl2A C28A H28B 109.4 . . ?
H28A C28A H28B 108.0 . . ?
Cl1B C28B Cl2B 111.8(10) . . ?
Cl1B C28B H28C 109.3 . . ?
Cl2B C28B H28C 109.3 . . ?
Cl1B C28B H28D 109.3 . . ?
Cl2B C28B H28D 109.3 . . ?
H28C C28B H28D 107.9 . . ?

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
C3 N1 C1 N2 -0.17(17) . . . . ?
C4 N1 C1 N2 175.43(15) . . . . ?
C3 N1 C1 Pd1 176.49(12) . . . . ?
C4 N1 C1 Pd1 -7.9(2) . . . . ?
C2 N2 C1 N1 0.74(18) . . . . ?
C16 N2 C1 N1 -174.96(15) . . . . ?
C2 N2 C1 Pd1 -175.92(12) . . . . ?
C16 N2 C1 Pd1 8.4(2) . . . . ?
C1 N2 C2 C3 -1.0(2) . . . . ?
C16 N2 C2 C3 175.11(15) . . . . ?
N2 C2 C3 N1 0.9(2) . . . . ?
C1 N1 C3 C2 -0.5(2) . . . . ?
C4 N1 C3 C2 -176.32(16) . . . . ?
C1 N1 C4 C9 114.92(18) . . . . ?
C3 N1 C4 C9 -70.0(2) . . . . ?
C1 N1 C4 C5 -69.3(2) . . . . ?
C3 N1 C4 C5 105.84(18) . . . . ?
C9 C4 C5 C6 -1.8(3) . . . . ?
N1 C4 C5 C6 -177.39(15) . . . . ?
C9 C4 C5 C10 174.54(16) . . . . ?
N1 C4 C5 C10 -1.1(2) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C10 C5 C6 C7 -175.22(19) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C7 C8 C9 C13 177.51(19) . . . . ?
C5 C4 C9 C8 1.3(2) . . . . ?
N1 C4 C9 C8 176.86(15) . . . . ?
C5 C4 C9 C13 -176.22(17) . . . . ?
N1 C4 C9 C13 -0.6(2) . . . . ?
C6 C5 C10 C12 -32.8(3) . . . . ?
C4 C5 C10 C12 151.03(19) . . . . ?
C6 C5 C10 C11 92.8(3) . . . . ?
C4 C5 C10 C11 -83.4(2) . . . . ?
C8 C9 C13 C15 47.4(2) . . . . ?
C4 C9 C13 C15 -135.10(18) . . . . ?
C8 C9 C13 C14 -74.7(2) . . . . ?
C4 C9 C13 C14 102.72(19) . . . . ?
C1 N2 C16 C21 -81.2(2) . . . . ?
C2 N2 C16 C21 103.48(19) . . . . ?
C1 N2 C16 C17 105.05(19) . . . . ?
C2 N2 C16 C17 -70.3(2) . . . . ?
C21 C16 C17 C18 -1.4(2) . . . . ?
N2 C16 C17 C18 172.00(15) . . . . ?
C21 C16 C17 C22 179.42(16) . . . . ?
N2 C16 C17 C22 -7.1(2) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C22 C17 C18 C19 179.31(18) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C18 C19 C20 C21 -1.8(3) . . . . ?
C17 C16 C21 C20 1.1(3) . . . . ?
N2 C16 C21 C20 -172.21(16) . . . . ?
C17 C16 C21 C25 -179.81(16) . . . . ?
N2 C16 C21 C25 6.9(2) . . . . ?
C19 C20 C21 C16 0.5(3) . . . . ?
C19 C20 C21 C25 -178.60(19) . . . . ?
C18 C17 C22 C23 -77.5(2) . . . . ?
C16 C17 C22 C23 101.6(2) . . . . ?
C18 C17 C22 C24 44.8(2) . . . . ?
C16 C17 C22 C24 -136.06(18) . . . . ?
C16 C21 C25 C26 -112.7(2) . . . . ?
C20 C21 C25 C26 66.4(2) . . . . ?
C16 C21 C25 C27 123.2(2) . . . . ?
C20 C21 C25 C27 -57.7(2) . . . . ?

_refine_diff_density_max         1.276
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_2C
_database_code_depnum_ccdc_archive 'CCDC 2079918'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-04-25 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 I4 N4 Pd2, C H2 Cl2'
_chemical_formula_sum            'C55 H74 Cl2 I4 N4 Pd2'
_chemical_formula_weight         1582.48

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.5373(3)
_cell_length_b                   15.0465(3)
_cell_length_c                   16.1547(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.0640(10)
_cell_angle_gamma                90
_cell_volume                     3000.57(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9653
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      36.33

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.42
_exptl_absorpt_coefficient_mu    2.783
_shelx_estimated_absorpt_T_min   0.310
_shelx_estimated_absorpt_T_max   0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_power             50
_diffrn_source_current           30
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            220125
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         36.347
_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             29074
_reflns_number_gt                28350
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+1.0134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00128(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 13267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack, Wagner, Acta Cryst., 2013, B69, 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         29074
_refine_ls_number_parameters     631
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0417
_refine_ls_wR_factor_gt          0.0412
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.003
_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
I1 I 0.83723(2) 0.59422(2) 0.27416(2) 0.01866(3) Uani 1 1 d . . . . .
I2 I 0.73640(2) 0.37800(2) 0.22178(2) 0.01922(3) Uani 1 1 d . . . . .
I3 I 0.90275(2) 0.53682(2) 0.50067(2) 0.01876(3) Uani 1 1 d . . . . .
I4 I 0.50296(2) 0.46898(2) 0.07370(2) 0.02518(3) Uani 1 1 d . . . . .
Pd1 Pd 0.81261(2) 0.45280(2) 0.36614(2) 0.01336(3) Uani 1 1 d . . . . .
Pd2 Pd 0.66725(2) 0.53864(2) 0.17009(2) 0.01367(3) Uani 1 1 d . . . . .
N1 N 0.74094(14) 0.33470(11) 0.49981(11) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.86523(14) 0.27313(11) 0.44195(11) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.52787(15) 0.70556(12) 0.14922(12) 0.0158(3) Uani 1 1 d . . . . .
N4 N 0.67186(14) 0.72184(12) 0.09485(12) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.80059(16) 0.34648(13) 0.43760(12) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.84921(18) 0.21812(14) 0.50801(14) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.886010 0.164112 0.524711 0.021 Uiso 1 1 calc R U . . .
C3 C 0.77115(18) 0.25659(14) 0.54366(13) 0.0174(3) Uani 1 1 d . . . . .
H3 H 0.742185 0.234386 0.590133 0.021 Uiso 1 1 calc R U . . .
C4 C 0.65134(17) 0.38947(13) 0.51514(14) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.55519(17) 0.38808(14) 0.45465(14) 0.0184(4) Uani 1 1 d . . . . .
C6 C 0.4692(2) 0.43974(16) 0.47128(17) 0.0245(4) Uani 1 1 d . . . . .
H6 H 0.403257 0.440349 0.432014 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4777(2) 0.49006(17) 0.54356(19) 0.0276(5) Uani 1 1 d . . . . .
H7 H 0.418989 0.526714 0.552313 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5712(2) 0.48744(16) 0.60333(18) 0.0265(5) Uani 1 1 d . . . . .
H8 H 0.574918 0.521055 0.653521 0.032 Uiso 1 1 calc R U . . .
C9 C 0.66057(19) 0.43632(14) 0.59143(15) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.54055(18) 0.32925(16) 0.37716(15) 0.0201(4) Uani 1 1 d . . . . .
H10 H 0.613130 0.322156 0.360313 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4636(2) 0.3686(2) 0.30197(17) 0.0315(5) Uani 1 1 d . . . . .
H11A H 0.469226 0.334453 0.251247 0.047 Uiso 1 1 calc R U . . .
H11B H 0.483430 0.430642 0.294030 0.047 Uiso 1 1 calc R U . . .
H11C H 0.389082 0.365896 0.312526 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5021(2) 0.23664(18) 0.39892(19) 0.0303(5) Uani 1 1 d . . . . .
H12A H 0.495488 0.198229 0.349296 0.045 Uiso 1 1 calc R U . . .
H12B H 0.431583 0.241624 0.416756 0.045 Uiso 1 1 calc R U . . .
H12C H 0.554859 0.210956 0.444610 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7569(2) 0.42914(17) 0.66250(16) 0.0243(5) Uani 1 1 d . . . . .
H13 H 0.818195 0.400627 0.640291 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7948(3) 0.5198(2) 0.7000(2) 0.0377(7) Uani 1 1 d . . . . .
H14A H 0.862295 0.512405 0.740270 0.057 Uiso 1 1 calc R U . . .
H14B H 0.739049 0.544920 0.728757 0.057 Uiso 1 1 calc R U . . .
H14C H 0.807121 0.559968 0.654854 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7261(2) 0.3696(2) 0.73203(16) 0.0267(5) Uani 1 1 d . . . . .
H15A H 0.786552 0.367375 0.779506 0.040 Uiso 1 1 calc R U . . .
H15B H 0.710186 0.309492 0.709973 0.040 Uiso 1 1 calc R U . . .
H15C H 0.661988 0.394043 0.750926 0.040 Uiso 1 1 calc R U . . .
C16 C 0.92423(17) 0.24556(14) 0.37694(13) 0.0153(3) Uani 1 1 d . . . . .
C17 C 0.87603(18) 0.17998(14) 0.32019(14) 0.0181(4) Uani 1 1 d . . . . .
C18 C 0.9316(2) 0.15562(16) 0.25603(15) 0.0235(4) Uani 1 1 d . . . . .
H18 H 0.901172 0.112140 0.216171 0.028 Uiso 1 1 calc R U . . .
C19 C 1.0303(2) 0.19358(17) 0.24932(16) 0.0262(5) Uani 1 1 d . . . . .
H19 H 1.066391 0.176497 0.204749 0.031 Uiso 1 1 calc R U . . .
C20 C 1.0768(2) 0.25638(17) 0.30733(17) 0.0241(4) Uani 1 1 d . . . . .
H20 H 1.145362 0.280895 0.302719 0.029 Uiso 1 1 calc R U . . .
C21 C 1.02478(17) 0.28426(14) 0.37239(14) 0.0176(3) Uani 1 1 d . . . . .
C22 C 0.77053(19) 0.13280(16) 0.32813(15) 0.0213(4) Uani 1 1 d . . . . .
H22 H 0.733822 0.167852 0.367640 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6918(2) 0.12394(19) 0.24466(19) 0.0306(5) Uani 1 1 d . . . . .
H23A H 0.680099 0.182449 0.217972 0.046 Uiso 1 1 calc R U . . .
H23B H 0.622619 0.100236 0.255131 0.046 Uiso 1 1 calc R U . . .
H23C H 0.722456 0.083457 0.207440 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7953(2) 0.04004(19) 0.36585(16) 0.0263(4) Uani 1 1 d . . . . .
H24A H 0.841095 0.045487 0.421367 0.039 Uiso 1 1 calc R U . . .
H24B H 0.833370 0.005061 0.328882 0.039 Uiso 1 1 calc R U . . .
H24C H 0.727429 0.010270 0.371405 0.039 Uiso 1 1 calc R U . . .
C25 C 1.07944(18) 0.35159(15) 0.43612(15) 0.0205(4) Uani 1 1 d . . . . .
H25 H 1.023812 0.374456 0.468213 0.025 Uiso 1 1 calc R U . . .
C26 C 1.1244(2) 0.43101(18) 0.3936(2) 0.0302(5) Uani 1 1 d . . . . .
H26A H 1.159247 0.472606 0.436689 0.045 Uiso 1 1 calc R U . . .
H26B H 1.064955 0.461164 0.356756 0.045 Uiso 1 1 calc R U . . .
H26C H 1.177588 0.410025 0.360312 0.045 Uiso 1 1 calc R U . . .
C27 C 1.1693(3) 0.3072(2) 0.4986(2) 0.0373(7) Uani 1 1 d . . . . .
H27A H 1.200030 0.350351 0.541734 0.056 Uiso 1 1 calc R U . . .
H27B H 1.226192 0.286112 0.468903 0.056 Uiso 1 1 calc R U . . .
H27C H 1.139251 0.256814 0.525342 0.056 Uiso 1 1 calc R U . . .
C28 C 0.61822(16) 0.66164(13) 0.13553(12) 0.0139(3) Uani 1 1 d . . . . .
C29 C 0.61545(19) 0.80125(15) 0.08262(16) 0.0223(4) Uani 1 1 d . . . . .
H29 H 0.635800 0.852758 0.055134 0.027 Uiso 1 1 calc R U . . .
C30 C 0.52579(19) 0.79106(16) 0.11746(16) 0.0224(4) Uani 1 1 d . . . . .
H30 H 0.471413 0.834529 0.119728 0.027 Uiso 1 1 calc R U . . .
C31 C 0.44240(17) 0.67091(15) 0.18911(14) 0.0170(3) Uani 1 1 d . . . . .
C32 C 0.34052(19) 0.65495(17) 0.13934(15) 0.0220(4) Uani 1 1 d . . . . .
C33 C 0.2589(2) 0.62282(19) 0.18058(18) 0.0270(5) Uani 1 1 d . . . . .
H33 H 0.188595 0.612082 0.149274 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2790(2) 0.60653(18) 0.26598(18) 0.0263(5) Uani 1 1 d . . . . .
H34 H 0.223161 0.582949 0.292410 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3798(2) 0.62422(16) 0.31350(16) 0.0215(4) Uani 1 1 d . . . . .
H35 H 0.392097 0.612909 0.372255 0.026 Uiso 1 1 calc R U . . .
C36 C 0.46355(17) 0.65848(14) 0.27625(14) 0.0165(3) Uani 1 1 d . . . . .
C37 C 0.3160(2) 0.6725(2) 0.04532(17) 0.0321(6) Uani 1 1 d . . . . .
H37 H 0.386487 0.675472 0.024445 0.039 Uiso 1 1 calc R U . . .
C38 C 0.2478(3) 0.5985(3) -0.0029(2) 0.0486(10) Uani 1 1 d . . . . .
H38A H 0.241192 0.609001 -0.063421 0.073 Uiso 1 1 calc R U . . .
H38B H 0.175639 0.598182 0.012558 0.073 Uiso 1 1 calc R U . . .
H38C H 0.283042 0.541050 0.011431 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2581(3) 0.7632(3) 0.0271(2) 0.0406(8) Uani 1 1 d . . . . .
H39A H 0.245579 0.774782 -0.033507 0.061 Uiso 1 1 calc R U . . .
H39B H 0.303467 0.810470 0.056513 0.061 Uiso 1 1 calc R U . . .
H39C H 0.188466 0.761787 0.046851 0.061 Uiso 1 1 calc R U . . .
C40 C 0.56944(18) 0.68849(14) 0.32910(14) 0.0180(4) Uani 1 1 d . . . . .
H40 H 0.626755 0.685015 0.293247 0.022 Uiso 1 1 calc R U . . .
C41 C 0.6060(2) 0.63154(18) 0.40691(15) 0.0245(4) Uani 1 1 d . . . . .
H41A H 0.678583 0.650094 0.434244 0.037 Uiso 1 1 calc R U . . .
H41B H 0.607748 0.568963 0.390382 0.037 Uiso 1 1 calc R U . . .
H41C H 0.555211 0.638955 0.446121 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5587(2) 0.78604(17) 0.35379(18) 0.0277(5) Uani 1 1 d . . . . .
H42A H 0.628365 0.807295 0.384554 0.042 Uiso 1 1 calc R U . . .
H42B H 0.503483 0.791247 0.389612 0.042 Uiso 1 1 calc R U . . .
H42C H 0.537392 0.821941 0.302971 0.042 Uiso 1 1 calc R U . . .
C43 C 0.77043(17) 0.70721(14) 0.06243(14) 0.0175(3) Uani 1 1 d . . . . .
C44 C 0.7652(2) 0.65605(16) -0.01036(15) 0.0222(4) Uani 1 1 d . . . . .
C45 C 0.8614(3) 0.6459(2) -0.0421(2) 0.0331(6) Uani 1 1 d . . . . .
H45 H 0.861521 0.610505 -0.090813 0.040 Uiso 1 1 calc R U . . .
C46 C 0.9561(3) 0.6864(2) -0.0042(2) 0.0405(7) Uani 1 1 d . . . . .
H46 H 1.020381 0.678398 -0.026884 0.049 Uiso 1 1 calc R U . . .
C47 C 0.9584(2) 0.7384(2) 0.0665(2) 0.0365(6) Uani 1 1 d . . . . .
H47 H 1.024373 0.765946 0.091615 0.044 Uiso 1 1 calc R U . . .
C48 C 0.8651(2) 0.75118(17) 0.10198(17) 0.0246(4) Uani 1 1 d . . . . .
C49 C 0.6597(2) 0.61993(19) -0.05856(16) 0.0288(5) Uani 1 1 d . . . . .
H49 H 0.605406 0.619206 -0.019982 0.035 Uiso 1 1 calc R U . . .
C50 C 0.6721(4) 0.5253(2) -0.0894(2) 0.0523(10) Uani 1 1 d . . . . .
H50A H 0.601436 0.503151 -0.117447 0.078 Uiso 1 1 calc R U . . .
H50B H 0.699788 0.486976 -0.041352 0.078 Uiso 1 1 calc R U . . .
H50C H 0.722889 0.524938 -0.129058 0.078 Uiso 1 1 calc R U . . .
C51 C 0.6181(3) 0.6826(3) -0.1320(2) 0.0499(10) Uani 1 1 d . . . . .
H51A H 0.546491 0.662725 -0.160303 0.075 Uiso 1 1 calc R U . . .
H51B H 0.668499 0.681998 -0.172027 0.075 Uiso 1 1 calc R U . . .
H51C H 0.612661 0.743072 -0.110629 0.075 Uiso 1 1 calc R U . . .
C52 C 0.8684(2) 0.8149(2) 0.17525(19) 0.0325(6) Uani 1 1 d . . . . .
H52 H 0.803866 0.803104 0.202219 0.039 Uiso 1 1 calc R U . . .
C53 C 0.9705(3) 0.8064(3) 0.2428(2) 0.0506(10) Uani 1 1 d . . . . .
H53A H 0.960759 0.840204 0.292758 0.076 Uiso 1 1 calc R U . . .
H53B H 1.033023 0.829797 0.220886 0.076 Uiso 1 1 calc R U . . .
H53C H 0.982917 0.743659 0.257804 0.076 Uiso 1 1 calc R U . . .
C54 C 0.8608(4) 0.9109(2) 0.1422(3) 0.0477(9) Uani 1 1 d . . . . .
H54A H 0.848354 0.951259 0.187095 0.072 Uiso 1 1 calc R U . . .
H54B H 0.800651 0.915625 0.094700 0.072 Uiso 1 1 calc R U . . .
H54C H 0.928673 0.926891 0.123614 0.072 Uiso 1 1 calc R U . . .
Cl1A Cl 0.16763(12) 0.38491(10) 0.13830(9) 0.0550(3) Uani 0.893(3) 1 d D . P A
1
Cl2A Cl -0.03364(15) 0.46882(13) 0.05922(11) 0.0780(6) Uani 0.893(3) 1 d D . P
A 1
C55A C 0.0240(4) 0.3904(4) 0.1311(3) 0.0552(12) Uani 0.893(3) 1 d D . P A 1
H55A H -0.007715 0.331435 0.114442 0.066 Uiso 0.893(3) 1 calc R U P A 1
H55B H 0.006810 0.405116 0.187033 0.066 Uiso 0.893(3) 1 calc R U P A 1
Cl1B Cl 0.1341(10) 0.4132(9) 0.1323(9) 0.0550(3) Uani 0.107(3) 1 d D . P A 2
Cl2B Cl -0.0737(13) 0.4191(11) 0.0391(9) 0.0780(6) Uani 0.107(3) 1 d D . P A 2
C55B C -0.0029(12) 0.441(3) 0.1385(13) 0.0552(12) Uani 0.107(3) 1 d D . P A 2
H55C H -0.029896 0.403189 0.180897 0.066 Uiso 0.107(3) 1 calc R U P A 2
H55D H -0.009450 0.503850 0.153476 0.066 Uiso 0.107(3) 1 calc R U P A 2


_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
I1 Pd2 2.6106(2) . ?
I1 Pd1 2.6442(2) . ?
I2 Pd1 2.6152(2) . ?
I2 Pd2 2.6530(2) . ?
I3 Pd1 2.5962(2) . ?
I4 Pd2 2.5778(2) . ?
Pd1 C1 1.994(2) . ?
Pd2 C28 1.999(2) . ?
N1 C1 1.365(3) . ?
N1 C3 1.390(3) . ?
N1 C4 1.449(3) . ?
N2 C1 1.364(3) . ?
N2 C2 1.393(3) . ?
N2 C16 1.447(3) . ?
N3 C28 1.362(3) . ?
N3 C30 1.384(3) . ?
N3 C31 1.441(3) . ?
N4 C28 1.364(3) . ?
N4 C29 1.385(3) . ?
N4 C43 1.441(3) . ?
C2 C3 1.350(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.407(3) . ?
C4 C5 1.413(3) . ?
C5 C6 1.393(3) . ?
C5 C10 1.518(3) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.518(4) . ?
C10 C11 1.532(3) . ?
C10 C12 1.535(3) . ?
C10 H10 1.0000 . ?
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 C14 1.534(4) . ?
C13 C15 1.538(4) . ?
C13 H13 1.0000 . ?
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 C21 1.402(3) . ?
C16 C17 1.409(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.526(3) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.520(3) . ?
C22 C23 1.531(4) . ?
C22 C24 1.533(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.529(4) . ?
C25 C26 1.533(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.351(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.399(3) . ?
C31 C32 1.406(3) . ?
C32 C33 1.401(4) . ?
C32 C37 1.519(4) . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 C40 1.516(3) . ?
C37 C38 1.531(5) . ?
C37 C39 1.551(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.524(3) . ?
C40 C42 1.533(3) . ?
C40 H40 1.0000 . ?
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 C44 1.397(3) . ?
C43 C48 1.411(3) . ?
C44 C45 1.399(4) . ?
C44 C49 1.514(4) . ?
C45 C46 1.379(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(4) . ?
C47 H47 0.9500 . ?
C48 C52 1.518(4) . ?
C49 C50 1.525(4) . ?
C49 C51 1.534(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.535(5) . ?
C52 C54 1.536(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Cl1A C55A 1.786(5) . ?
Cl2A C55A 1.724(4) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
Cl1B C55B 1.786(6) . ?
Cl2B C55B 1.724(5) . ?
C55B H55C 0.9900 . ?
C55B H55D 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
Pd2 I1 Pd1 86.662(6) . . ?
Pd1 I2 Pd2 86.388(6) . . ?
C1 Pd1 I3 88.39(6) . . ?
C1 Pd1 I2 96.79(6) . . ?
I3 Pd1 I2 173.611(8) . . ?
C1 Pd1 I1 177.61(6) . . ?
I3 Pd1 I1 90.116(7) . . ?
I2 Pd1 I1 84.579(6) . . ?
C28 Pd2 I4 91.92(6) . . ?
C28 Pd2 I1 93.43(6) . . ?
I4 Pd2 I1 174.534(8) . . ?
C28 Pd2 I2 177.70(6) . . ?
I4 Pd2 I2 90.134(7) . . ?
I1 Pd2 I2 84.496(6) . . ?
C1 N1 C3 110.45(17) . . ?
C1 N1 C4 126.35(17) . . ?
C3 N1 C4 122.96(17) . . ?
C1 N2 C2 110.88(17) . . ?
C1 N2 C16 124.70(17) . . ?
C2 N2 C16 123.11(17) . . ?
C28 N3 C30 110.68(18) . . ?
C28 N3 C31 126.97(18) . . ?
C30 N3 C31 122.34(18) . . ?
C28 N4 C29 111.06(18) . . ?
C28 N4 C43 126.89(18) . . ?
C29 N4 C43 121.94(18) . . ?
N2 C1 N1 104.72(17) . . ?
N2 C1 Pd1 125.08(14) . . ?
N1 C1 Pd1 129.57(14) . . ?
C3 C2 N2 106.53(18) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 107.37(18) . . ?
C2 C3 H3 126.3 . . ?
N1 C3 H3 126.3 . . ?
C9 C4 C5 122.88(19) . . ?
C9 C4 N1 119.1(2) . . ?
C5 C4 N1 117.81(18) . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 C10 119.9(2) . . ?
C4 C5 C10 122.99(19) . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 116.8(2) . . ?
C8 C9 C13 119.0(2) . . ?
C4 C9 C13 124.0(2) . . ?
C5 C10 C11 113.4(2) . . ?
C5 C10 C12 109.8(2) . . ?
C11 C10 C12 110.7(2) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
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 . . ?
C9 C13 C14 112.7(2) . . ?
C9 C13 C15 109.0(2) . . ?
C14 C13 C15 109.2(2) . . ?
C9 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
C15 C13 H13 108.6 . . ?
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 . . ?
C21 C16 C17 122.96(19) . . ?
C21 C16 N2 119.82(19) . . ?
C17 C16 N2 117.23(19) . . ?
C18 C17 C16 117.0(2) . . ?
C18 C17 C22 119.5(2) . . ?
C16 C17 C22 123.40(19) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 117.2(2) . . ?
C20 C21 C25 119.7(2) . . ?
C16 C21 C25 122.99(19) . . ?
C17 C22 C23 113.6(2) . . ?
C17 C22 C24 109.77(19) . . ?
C23 C22 C24 109.0(2) . . ?
C17 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 110.5(2) . . ?
C21 C25 C26 111.9(2) . . ?
C27 C25 C26 110.5(2) . . ?
C21 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 104.48(17) . . ?
N3 C28 Pd2 128.88(15) . . ?
N4 C28 Pd2 126.60(15) . . ?
C30 C29 N4 106.50(19) . . ?
C30 C29 H29 126.7 . . ?
N4 C29 H29 126.7 . . ?
C29 C30 N3 107.27(19) . . ?
C29 C30 H30 126.4 . . ?
N3 C30 H30 126.4 . . ?
C36 C31 C32 123.1(2) . . ?
C36 C31 N3 118.26(19) . . ?
C32 C31 N3 118.6(2) . . ?
C33 C32 C31 117.0(2) . . ?
C33 C32 C37 119.9(2) . . ?
C31 C32 C37 123.1(2) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.6(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.9(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 117.3(2) . . ?
C35 C36 C40 121.2(2) . . ?
C31 C36 C40 121.35(19) . . ?
C32 C37 C38 112.3(3) . . ?
C32 C37 C39 110.4(2) . . ?
C38 C37 C39 110.0(3) . . ?
C32 C37 H37 108.0 . . ?
C38 C37 H37 108.0 . . ?
C39 C37 H37 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C41 113.87(19) . . ?
C36 C40 C42 108.87(18) . . ?
C41 C40 C42 110.6(2) . . ?
C36 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
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 . . ?
C44 C43 C48 123.5(2) . . ?
C44 C43 N4 118.2(2) . . ?
C48 C43 N4 118.1(2) . . ?
C43 C44 C45 116.9(2) . . ?
C43 C44 C49 122.6(2) . . ?
C45 C44 C49 120.3(2) . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 120.7(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 121.1(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 116.5(3) . . ?
C47 C48 C52 119.6(3) . . ?
C43 C48 C52 123.7(2) . . ?
C44 C49 C50 111.9(3) . . ?
C44 C49 C51 109.0(2) . . ?
C50 C49 C51 111.2(3) . . ?
C44 C49 H49 108.2 . . ?
C50 C49 H49 108.2 . . ?
C51 C49 H49 108.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 114.0(3) . . ?
C48 C52 C54 109.3(3) . . ?
C53 C52 C54 108.6(3) . . ?
C48 C52 H52 108.3 . . ?
C53 C52 H52 108.3 . . ?
C54 C52 H52 108.3 . . ?
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 . . ?
Cl2A C55A Cl1A 112.0(3) . . ?
Cl2A C55A H55A 109.2 . . ?
Cl1A C55A H55A 109.2 . . ?
Cl2A C55A H55B 109.2 . . ?
Cl1A C55A H55B 109.2 . . ?
H55A C55A H55B 107.9 . . ?
Cl2B C55B Cl1B 104.4(11) . . ?
Cl2B C55B H55C 110.9 . . ?
Cl1B C55B H55C 110.9 . . ?
Cl2B C55B H55D 110.9 . . ?
Cl1B C55B H55D 110.9 . . ?
H55C C55B H55D 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 -2.3(2) . . . . ?
C16 N2 C1 N1 164.91(19) . . . . ?
C2 N2 C1 Pd1 169.33(15) . . . . ?
C16 N2 C1 Pd1 -23.4(3) . . . . ?
C3 N1 C1 N2 2.0(2) . . . . ?
C4 N1 C1 N2 -172.53(19) . . . . ?
C3 N1 C1 Pd1 -169.14(16) . . . . ?
C4 N1 C1 Pd1 16.3(3) . . . . ?
C1 N2 C2 C3 1.8(2) . . . . ?
C16 N2 C2 C3 -165.7(2) . . . . ?
N2 C2 C3 N1 -0.5(2) . . . . ?
C1 N1 C3 C2 -1.0(2) . . . . ?
C4 N1 C3 C2 173.79(19) . . . . ?
C1 N1 C4 C9 -117.0(2) . . . . ?
C3 N1 C4 C9 69.1(3) . . . . ?
C1 N1 C4 C5 67.5(3) . . . . ?
C3 N1 C4 C5 -106.4(2) . . . . ?
C9 C4 C5 C6 3.4(3) . . . . ?
N1 C4 C5 C6 178.73(19) . . . . ?
C9 C4 C5 C10 -172.7(2) . . . . ?
N1 C4 C5 C10 2.7(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C10 C5 C6 C7 176.3(2) . . . . ?
C5 C6 C7 C8 -2.7(4) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C7 C8 C9 C4 1.3(3) . . . . ?
C7 C8 C9 C13 -174.3(2) . . . . ?
C5 C4 C9 C8 -4.1(3) . . . . ?
N1 C4 C9 C8 -179.35(19) . . . . ?
C5 C4 C9 C13 171.4(2) . . . . ?
N1 C4 C9 C13 -3.9(3) . . . . ?
C6 C5 C10 C11 33.7(3) . . . . ?
C4 C5 C10 C11 -150.4(2) . . . . ?
C6 C5 C10 C12 -90.7(3) . . . . ?
C4 C5 C10 C12 85.3(3) . . . . ?
C8 C9 C13 C14 -48.9(3) . . . . ?
C4 C9 C13 C14 135.8(2) . . . . ?
C8 C9 C13 C15 72.6(3) . . . . ?
C4 C9 C13 C15 -102.7(2) . . . . ?
C1 N2 C16 C21 82.7(3) . . . . ?
C2 N2 C16 C21 -111.5(2) . . . . ?
C1 N2 C16 C17 -97.0(2) . . . . ?
C2 N2 C16 C17 68.7(3) . . . . ?
C21 C16 C17 C18 -1.7(3) . . . . ?
N2 C16 C17 C18 178.05(19) . . . . ?
C21 C16 C17 C22 175.6(2) . . . . ?
N2 C16 C17 C22 -4.6(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C22 C17 C18 C19 -176.6(2) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C19 C20 C21 C16 0.5(3) . . . . ?
C19 C20 C21 C25 178.5(2) . . . . ?
C17 C16 C21 C20 1.0(3) . . . . ?
N2 C16 C21 C20 -178.68(19) . . . . ?
C17 C16 C21 C25 -176.8(2) . . . . ?
N2 C16 C21 C25 3.4(3) . . . . ?
C18 C17 C22 C23 -46.7(3) . . . . ?
C16 C17 C22 C23 136.0(2) . . . . ?
C18 C17 C22 C24 75.6(3) . . . . ?
C16 C17 C22 C24 -101.6(2) . . . . ?
C20 C21 C25 C27 -76.2(3) . . . . ?
C16 C21 C25 C27 101.7(3) . . . . ?
C20 C21 C25 C26 47.4(3) . . . . ?
C16 C21 C25 C26 -134.7(2) . . . . ?
C30 N3 C28 N4 0.1(2) . . . . ?
C31 N3 C28 N4 178.84(19) . . . . ?
C30 N3 C28 Pd2 177.92(17) . . . . ?
C31 N3 C28 Pd2 -3.4(3) . . . . ?
C29 N4 C28 N3 -0.7(2) . . . . ?
C43 N4 C28 N3 -176.8(2) . . . . ?
C29 N4 C28 Pd2 -178.55(16) . . . . ?
C43 N4 C28 Pd2 5.3(3) . . . . ?
C28 N4 C29 C30 1.0(3) . . . . ?
C43 N4 C29 C30 177.3(2) . . . . ?
N4 C29 C30 N3 -0.9(3) . . . . ?
C28 N3 C30 C29 0.5(3) . . . . ?
C31 N3 C30 C29 -178.3(2) . . . . ?
C28 N3 C31 C36 73.2(3) . . . . ?
C30 N3 C31 C36 -108.2(3) . . . . ?
C28 N3 C31 C32 -109.6(3) . . . . ?
C30 N3 C31 C32 69.0(3) . . . . ?
C36 C31 C32 C33 -1.8(4) . . . . ?
N3 C31 C32 C33 -178.9(2) . . . . ?
C36 C31 C32 C37 177.1(2) . . . . ?
N3 C31 C32 C37 0.0(4) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C37 C32 C33 C34 -179.9(3) . . . . ?
C32 C33 C34 C35 2.0(4) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C34 C35 C36 C31 -2.3(3) . . . . ?
C34 C35 C36 C40 172.5(2) . . . . ?
C32 C31 C36 C35 3.4(3) . . . . ?
N3 C31 C36 C35 -179.55(19) . . . . ?
C32 C31 C36 C40 -171.4(2) . . . . ?
N3 C31 C36 C40 5.7(3) . . . . ?
C33 C32 C37 C38 -42.9(4) . . . . ?
C31 C32 C37 C38 138.3(3) . . . . ?
C33 C32 C37 C39 80.3(3) . . . . ?
C31 C32 C37 C39 -98.5(3) . . . . ?
C35 C36 C40 C41 36.2(3) . . . . ?
C31 C36 C40 C41 -149.3(2) . . . . ?
C35 C36 C40 C42 -87.7(3) . . . . ?
C31 C36 C40 C42 86.9(3) . . . . ?
C28 N4 C43 C44 73.6(3) . . . . ?
C29 N4 C43 C44 -102.1(3) . . . . ?
C28 N4 C43 C48 -111.4(3) . . . . ?
C29 N4 C43 C48 72.9(3) . . . . ?
C48 C43 C44 C45 2.9(4) . . . . ?
N4 C43 C44 C45 177.6(2) . . . . ?
C48 C43 C44 C49 -171.4(2) . . . . ?
N4 C43 C44 C49 3.4(3) . . . . ?
C43 C44 C45 C46 -1.4(4) . . . . ?
C49 C44 C45 C46 172.9(3) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C45 C46 C47 C48 0.3(5) . . . . ?
C46 C47 C48 C43 1.0(4) . . . . ?
C46 C47 C48 C52 -174.9(3) . . . . ?
C44 C43 C48 C47 -2.7(4) . . . . ?
N4 C43 C48 C47 -177.4(2) . . . . ?
C44 C43 C48 C52 173.0(2) . . . . ?
N4 C43 C48 C52 -1.7(3) . . . . ?
C43 C44 C49 C50 -139.6(3) . . . . ?
C45 C44 C49 C50 46.4(3) . . . . ?
C43 C44 C49 C51 97.0(3) . . . . ?
C45 C44 C49 C51 -77.1(4) . . . . ?
C47 C48 C52 C53 -43.8(4) . . . . ?
C43 C48 C52 C53 140.7(3) . . . . ?
C47 C48 C52 C54 78.0(4) . . . . ?
C43 C48 C52 C54 -97.6(3) . . . . ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2079919'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-04-25 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_3a                  
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1O      .     Please Check 
RESPONSE: Hydroxy H atoms are sterically shielded due to a unique
 structure of the complex. 
;
_vrf_PLAT220_3a                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio 
RESPONSE: ...
;
_vrf_PLAT250_3a                  
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.5 Note  
RESPONSE: ...
;
_vrf_PLAT910_3a                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          7 Note  
RESPONSE: Eight reflections (1 1 0, 2 0 0, -1 1 1, 1 1 1, -2 0 2, 0 0 2,
 -2 0 4) were not observed due to the presence of the beam-stop.
 The fixed kappa geometry of the instrument does not allow collecting
 all inequivalent reflections.
;
_vrf_PLAT975_3a                  
;
PROBLEM: Check Calcd Resid. Dens.  0.61A   From O2              1.39 eA-3  
RESPONSE: This might be due to the presence of an unidentified minor
 twinning component.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H74 Cl2 N4 O2 Pd2, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C54.50 H75 Cl3 N4 O2 Pd2'
_chemical_formula_weight         1137.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.8011(4)
_cell_length_b                   13.1568(2)
_cell_length_c                   30.6277(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.8028(6)
_cell_angle_gamma                90
_cell_volume                     11947.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9719
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      35.34

_exptl_crystal_description       block
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             4712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.775
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3541
_exptl_absorpt_correction_T_max  0.4376
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_power             50
_diffrn_source_current           30
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            237674
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         34.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25307
_reflns_number_gt                21126
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 The SQUEEZE procedure was used to remove disordered unidentified solvent
 molecules with small partial occupancies.
 (Spek, Acta Cryst., 2015, C71, 9-18).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+28.4629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25307
_refine_ls_number_parameters     697
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.005
_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 0.54959(2) 0.62396(2) 0.25465(2) 0.01980(3) Uani 1 1 d . . . . .
Cl1 Cl 0.59569(2) 0.58953(4) 0.20190(2) 0.03562(10) Uani 1 1 d . . . . .
O1 O 0.49854(4) 0.66405(10) 0.20688(4) 0.0277(2) Uani 1 1 d . . . . .
H1O H 0.499305 0.621457 0.186533 0.033 Uiso 1 1 calc R U . . .
N1 N 0.61131(4) 0.65739(11) 0.33493(5) 0.0228(2) Uani 1 1 d . . . . .
N2 N 0.61293(4) 0.50067(10) 0.31570(4) 0.0217(2) Uani 1 1 d . . . . .
C1 C 0.59405(5) 0.59089(12) 0.30376(5) 0.0198(2) Uani 1 1 d . . . . .
C2 C 0.64175(6) 0.51027(14) 0.35419(6) 0.0268(3) Uani 1 1 d . . . . .
H2 H 0.658748 0.457496 0.369183 0.032 Uiso 1 1 calc R U . . .
C3 C 0.64090(6) 0.60848(14) 0.36604(6) 0.0274(3) Uani 1 1 d . . . . .
H3 H 0.657354 0.638666 0.390902 0.033 Uiso 1 1 calc R U . . .
C4 C 0.60191(5) 0.76485(12) 0.33566(5) 0.0237(3) Uani 1 1 d . . . . .
C5 C 0.62492(6) 0.82868(13) 0.30863(6) 0.0268(3) Uani 1 1 d . . . . .
C6 C 0.61717(6) 0.93322(14) 0.31178(7) 0.0318(4) Uani 1 1 d . . . . .
H6 H 0.631907 0.978846 0.293884 0.038 Uiso 1 1 calc R U . . .
C7 C 0.58840(7) 0.97113(14) 0.34052(7) 0.0337(4) Uani 1 1 d . . . . .
H7 H 0.584105 1.042440 0.342657 0.040 Uiso 1 1 calc R U . . .
C8 C 0.56581(6) 0.90589(14) 0.36621(6) 0.0308(3) Uani 1 1 d . . . . .
H8 H 0.546008 0.933200 0.385646 0.037 Uiso 1 1 calc R U . . .
C9 C 0.57156(6) 0.80040(13) 0.36411(6) 0.0258(3) Uani 1 1 d . . . . .
C10 C 0.65787(6) 0.78722(15) 0.27857(7) 0.0320(4) Uani 1 1 d . . . . .
H10 H 0.649126 0.715271 0.271448 0.038 Uiso 1 1 calc R U . . .
C11 C 0.65744(8) 0.8449(2) 0.23538(8) 0.0475(5) Uani 1 1 d . . . . .
H11A H 0.676328 0.809156 0.215938 0.071 Uiso 1 1 calc R U . . .
H11B H 0.669256 0.913659 0.241089 0.071 Uiso 1 1 calc R U . . .
H11C H 0.626451 0.849005 0.221327 0.071 Uiso 1 1 calc R U . . .
C12 C 0.70543(7) 0.7861(2) 0.30219(8) 0.0428(5) Uani 1 1 d . . . . .
H12A H 0.726057 0.753957 0.283359 0.064 Uiso 1 1 calc R U . . .
H12B H 0.705524 0.747534 0.329583 0.064 Uiso 1 1 calc R U . . .
H12C H 0.715285 0.855933 0.308804 0.064 Uiso 1 1 calc R U . . .
C13 C 0.54569(6) 0.72996(15) 0.39183(6) 0.0303(3) Uani 1 1 d . . . . .
H13 H 0.547359 0.659893 0.379452 0.036 Uiso 1 1 calc R U . . .
C14 C 0.49572(7) 0.75864(18) 0.39063(7) 0.0383(4) Uani 1 1 d . . . . .
H14A H 0.479574 0.705423 0.405071 0.057 Uiso 1 1 calc R U . . .
H14B H 0.482772 0.765517 0.360062 0.057 Uiso 1 1 calc R U . . .
H14C H 0.492864 0.823311 0.405981 0.057 Uiso 1 1 calc R U . . .
C15 C 0.56728(8) 0.7268(2) 0.43935(7) 0.0429(5) Uani 1 1 d . . . . .
H15A H 0.552053 0.675434 0.455730 0.064 Uiso 1 1 calc R U . . .
H15B H 0.564319 0.793531 0.452988 0.064 Uiso 1 1 calc R U . . .
H15C H 0.599300 0.709420 0.439756 0.064 Uiso 1 1 calc R U . . .
C16 C 0.60285(5) 0.40369(12) 0.29491(6) 0.0238(3) Uani 1 1 d . . . . .
C17 C 0.63173(6) 0.36678(13) 0.26513(6) 0.0276(3) Uani 1 1 d . . . . .
C18 C 0.62284(7) 0.26923(15) 0.24852(7) 0.0356(4) Uani 1 1 d . . . . .
H18 H 0.641666 0.241302 0.228323 0.043 Uiso 1 1 calc R U . . .
C19 C 0.58718(7) 0.21246(15) 0.26088(8) 0.0390(4) Uani 1 1 d . . . . .
H19 H 0.582165 0.145852 0.249431 0.047 Uiso 1 1 calc R U . . .
C20 C 0.55866(7) 0.25155(15) 0.28976(7) 0.0355(4) Uani 1 1 d . . . . .
H20 H 0.533972 0.212064 0.297500 0.043 Uiso 1 1 calc R U . . .
C21 C 0.56597(6) 0.34868(13) 0.30759(6) 0.0274(3) Uani 1 1 d . . . . .
C22 C 0.67090(6) 0.42888(15) 0.25084(6) 0.0308(3) Uani 1 1 d . . . . .
H22 H 0.662718 0.502260 0.253175 0.037 Uiso 1 1 calc R U . . .
C23 C 0.67816(8) 0.4084(2) 0.20291(8) 0.0431(5) Uani 1 1 d . . . . .
H23A H 0.698931 0.459198 0.192968 0.065 Uiso 1 1 calc R U . . .
H23B H 0.649199 0.412558 0.184738 0.065 Uiso 1 1 calc R U . . .
H23C H 0.691002 0.340375 0.200303 0.065 Uiso 1 1 calc R U . . .
C24 C 0.71480(7) 0.41186(17) 0.28065(8) 0.0382(4) Uani 1 1 d . . . . .
H24A H 0.738279 0.457151 0.271611 0.057 Uiso 1 1 calc R U . . .
H24B H 0.724459 0.341053 0.278249 0.057 Uiso 1 1 calc R U . . .
H24C H 0.709711 0.426503 0.311134 0.057 Uiso 1 1 calc R U . . .
C25 C 0.53556(7) 0.38984(16) 0.34023(7) 0.0336(4) Uani 1 1 d . . . . .
H25 H 0.541052 0.464647 0.343022 0.040 Uiso 1 1 calc R U . . .
C26 C 0.48564(7) 0.3742(2) 0.32510(9) 0.0455(5) Uani 1 1 d . . . . .
H26A H 0.467309 0.408331 0.345529 0.068 Uiso 1 1 calc R U . . .
H26B H 0.478765 0.301363 0.324390 0.068 Uiso 1 1 calc R U . . .
H26C H 0.478789 0.402949 0.295655 0.068 Uiso 1 1 calc R U . . .
C27 C 0.54791(10) 0.3420(3) 0.38552(9) 0.0604(7) Uani 1 1 d . . . . .
H27A H 0.528460 0.370159 0.406475 0.091 Uiso 1 1 calc R U . . .
H27B H 0.579504 0.357065 0.395467 0.091 Uiso 1 1 calc R U . . .
H27C H 0.543668 0.268222 0.383560 0.091 Uiso 1 1 calc R U . . .
Pd2 Pd 0.73540(2) 0.19389(2) 0.54076(2) 0.02224(3) Uani 1 1 d . . . . .
Cl2 Cl 0.76484(2) 0.06037(4) 0.58126(2) 0.03353(9) Uani 1 1 d . . . . .
O2 O 0.78778(4) 0.19367(12) 0.50032(4) 0.0321(3) Uani 1 1 d . . . . .
H2O H 0.793670 0.142291 0.485651 0.038 Uiso 1 1 calc R U . . .
N3 N 0.67529(6) 0.28944(12) 0.60023(5) 0.0323(3) Uani 1 1 d D . . . .
C28 C 0.68594(6) 0.20612(13) 0.57748(5) 0.0233(3) Uani 1 1 d D . . . .
N4A N 0.65622(17) 0.1308(3) 0.5846(2) 0.0218(6) Uani 0.649(3) 1 d D . P A 1
C29A C 0.6246(2) 0.1684(5) 0.6106(2) 0.0324(9) Uani 0.649(3) 1 d D . P A 1
H29A H 0.599284 0.133128 0.619693 0.039 Uiso 0.649(3) 1 calc R U P A 1
C30A C 0.6366(2) 0.2639(5) 0.6204(2) 0.0370(11) Uani 0.649(3) 1 d D . P A 1
H30A H 0.621197 0.308159 0.638307 0.044 Uiso 0.649(3) 1 calc R U P A 1
C31A C 0.69989(14) 0.38384(19) 0.5968(2) 0.0342(10) Uani 0.649(3) 1 d D . P A 1
C32A C 0.67900(16) 0.4605(3) 0.5698(2) 0.0441(13) Uani 0.649(3) 1 d D . P A 1
C33A C 0.70244(19) 0.5518(3) 0.56525(17) 0.0563(15) Uani 0.649(3) 1 d D . P A 1
H33A H 0.689225 0.603305 0.546382 0.068 Uiso 0.649(3) 1 calc R U P A 1
C34A C 0.7440(2) 0.5679(3) 0.58751(19) 0.0629(19) Uani 0.649(3) 1 d D . P A 1
H34A H 0.759581 0.629872 0.583936 0.075 Uiso 0.649(3) 1 calc R U P A 1
C35A C 0.7633(2) 0.4931(3) 0.61531(18) 0.0478(13) Uani 0.649(3) 1 d D . P A 1
H35A H 0.791702 0.505577 0.631370 0.057 Uiso 0.649(3) 1 calc R U P A 1
C36A C 0.74190(15) 0.4001(3) 0.62027(19) 0.0337(9) Uani 0.649(3) 1 d D . P A 1
C37A C 0.63202(17) 0.4472(6) 0.5464(2) 0.0475(14) Uani 0.649(3) 1 d D . P A 1
H37A H 0.624828 0.373006 0.546384 0.057 Uiso 0.649(3) 1 calc R U P A 1
C38A C 0.6276(7) 0.4831(9) 0.4981(3) 0.062(3) Uani 0.649(3) 1 d D . P A 1
H38A H 0.596997 0.469156 0.484553 0.093 Uiso 0.649(3) 1 calc R U P A 1
H38B H 0.649438 0.446531 0.482052 0.093 Uiso 0.649(3) 1 calc R U P A 1
H38C H 0.633555 0.556235 0.497010 0.093 Uiso 0.649(3) 1 calc R U P A 1
C39A C 0.5971(2) 0.5014(9) 0.5710(3) 0.072(3) Uani 0.649(3) 1 d D . P A 1
H39A H 0.566933 0.488945 0.556203 0.108 Uiso 0.649(3) 1 calc R U P A 1
H39B H 0.603269 0.574550 0.571639 0.108 Uiso 0.649(3) 1 calc R U P A 1
H39C H 0.598727 0.475424 0.601154 0.108 Uiso 0.649(3) 1 calc R U P A 1
C40A C 0.7642(2) 0.3249(7) 0.6536(3) 0.0315(7) Uani 0.649(3) 1 d D . P A 1
H40A H 0.745250 0.262135 0.652859 0.038 Uiso 0.649(3) 1 calc R U P A 1
C41A C 0.7663(3) 0.3708(13) 0.6999(4) 0.0380(16) Uani 0.649(3) 1 d D . P A 1
H41A H 0.782207 0.324018 0.721041 0.057 Uiso 0.649(3) 1 calc R U P A 1
H41B H 0.735563 0.381806 0.707782 0.057 Uiso 0.649(3) 1 calc R U P A 1
H41C H 0.782337 0.435871 0.700524 0.057 Uiso 0.649(3) 1 calc R U P A 1
C42A C 0.81164(18) 0.2947(3) 0.64410(17) 0.0362(7) Uani 0.649(3) 1 d D . P A 1
H42A H 0.810424 0.263396 0.614970 0.054 Uiso 0.649(3) 1 calc R U P A 1
H42B H 0.824151 0.246036 0.666301 0.054 Uiso 0.649(3) 1 calc R U P A 1
H42C H 0.830843 0.355294 0.644927 0.054 Uiso 0.649(3) 1 calc R U P A 1
C43A C 0.65274(12) 0.0322(3) 0.56402(11) 0.0257(7) Uani 0.649(3) 1 d D . P A 1
C44A C 0.63902(12) 0.0287(3) 0.51885(11) 0.0342(7) Uani 0.649(3) 1 d D . P A 1
C45A C 0.63880(18) -0.0658(3) 0.49816(13) 0.0544(11) Uani 0.649(3) 1 d D . P A
1
H45A H 0.630399 -0.070657 0.467470 0.065 Uiso 0.649(3) 1 calc R U P A 1
C46A C 0.6508(2) -0.1528(3) 0.52214(14) 0.0677(15) Uani 0.649(3) 1 d D . P A 1
H46A H 0.651369 -0.216446 0.507593 0.081 Uiso 0.649(3) 1 calc R U P A 1
C47A C 0.66190(18) -0.1477(3) 0.56728(13) 0.0535(12) Uani 0.649(3) 1 d D . P A
1
H47A H 0.668739 -0.208394 0.583363 0.064 Uiso 0.649(3) 1 calc R U P A 1
C48A C 0.66319(14) -0.0544(3) 0.58939(14) 0.0354(10) Uani 0.649(3) 1 d D . P A
1
C49A C 0.62194(17) 0.1206(3) 0.49205(12) 0.0324(8) Uani 0.649(3) 1 d D . P A 1
H49A H 0.633113 0.182228 0.508929 0.039 Uiso 0.649(3) 1 calc R U P A 1
C50A C 0.57080(18) 0.1244(5) 0.4885(2) 0.0649(16) Uani 0.649(3) 1 d D . P A 1
H50A H 0.560264 0.187641 0.474017 0.097 Uiso 0.649(3) 1 calc R U P A 1
H50B H 0.560700 0.121795 0.517991 0.097 Uiso 0.649(3) 1 calc R U P A 1
H50C H 0.558421 0.066215 0.471342 0.097 Uiso 0.649(3) 1 calc R U P A 1
C51A C 0.6398(2) 0.1271(10) 0.44783(19) 0.0515(14) Uani 0.649(3) 1 d D . P A 1
H51A H 0.629744 0.190816 0.433427 0.077 Uiso 0.649(3) 1 calc R U P A 1
H51B H 0.628396 0.069513 0.429662 0.077 Uiso 0.649(3) 1 calc R U P A 1
H51C H 0.672823 0.125135 0.451631 0.077 Uiso 0.649(3) 1 calc R U P A 1
C52A C 0.6751(3) -0.0512(5) 0.63878(15) 0.0367(11) Uani 0.649(3) 1 d D . P A 1
H52A H 0.683285 0.020531 0.646873 0.044 Uiso 0.649(3) 1 calc R U P A 1
C53A C 0.6338(4) -0.0794(5) 0.6623(3) 0.0538(14) Uani 0.649(3) 1 d D . P A 1
H53A H 0.641373 -0.073989 0.694084 0.081 Uiso 0.649(3) 1 calc R U P A 1
H53B H 0.624659 -0.149339 0.654747 0.081 Uiso 0.649(3) 1 calc R U P A 1
H53C H 0.608899 -0.033004 0.653047 0.081 Uiso 0.649(3) 1 calc R U P A 1
C54A C 0.7153(5) -0.1179(11) 0.6545(6) 0.0465(10) Uani 0.649(3) 1 d D . P A 1
H54A H 0.724185 -0.104838 0.685666 0.070 Uiso 0.649(3) 1 calc R U P A 1
H54B H 0.740601 -0.102053 0.637519 0.070 Uiso 0.649(3) 1 calc R U P A 1
H54C H 0.707024 -0.189556 0.650365 0.070 Uiso 0.649(3) 1 calc R U P A 1
N4B N 0.6515(4) 0.1461(6) 0.5880(5) 0.0218(6) Uani 0.351(3) 1 d D . P A 2
C29B C 0.6256(5) 0.1885(10) 0.6183(5) 0.0324(9) Uani 0.351(3) 1 d D . P A 2
H29B H 0.601756 0.155473 0.631067 0.039 Uiso 0.351(3) 1 calc R U P A 2
C30B C 0.6396(5) 0.2831(12) 0.6266(5) 0.0370(11) Uani 0.351(3) 1 d D . P A 2
H30B H 0.628453 0.332812 0.645245 0.044 Uiso 0.351(3) 1 calc R U P A 2
C31B C 0.6900(3) 0.3942(4) 0.5979(4) 0.0342(10) Uani 0.351(3) 1 d D . P A 2
C32B C 0.6629(3) 0.4590(6) 0.5698(4) 0.0441(13) Uani 0.351(3) 1 d D . P A 2
C33B C 0.6806(3) 0.5575(6) 0.5684(4) 0.0563(15) Uani 0.351(3) 1 d D . P A 2
H33B H 0.663577 0.608721 0.552370 0.068 Uiso 0.351(3) 1 calc R U P A 2
C34B C 0.7219(4) 0.5814(7) 0.5894(4) 0.0629(19) Uani 0.351(3) 1 d D . P A 2
H34B H 0.733171 0.648393 0.586457 0.075 Uiso 0.351(3) 1 calc R U P A 2
C35B C 0.7482(4) 0.5124(6) 0.6149(4) 0.0478(13) Uani 0.351(3) 1 d D . P A 2
H35B H 0.777225 0.531353 0.627934 0.057 Uiso 0.351(3) 1 calc R U P A 2
C36B C 0.7316(3) 0.4150(6) 0.6212(4) 0.0337(9) Uani 0.351(3) 1 d D . P A 2
C37B C 0.6179(3) 0.4322(13) 0.5450(5) 0.0475(14) Uani 0.351(3) 1 d D . P A 2
H37B H 0.612783 0.357408 0.547552 0.057 Uiso 0.351(3) 1 calc R U P A 2
C38B C 0.6190(13) 0.459(2) 0.4960(5) 0.062(3) Uani 0.351(3) 1 d D . P A 2
H38D H 0.589094 0.448403 0.480309 0.093 Uiso 0.351(3) 1 calc R U P A 2
H38E H 0.641117 0.416364 0.483253 0.093 Uiso 0.351(3) 1 calc R U P A 2
H38F H 0.627530 0.531014 0.493389 0.093 Uiso 0.351(3) 1 calc R U P A 2
C39B C 0.5807(5) 0.488(2) 0.5655(6) 0.072(3) Uani 0.351(3) 1 d D . P A 2
H39D H 0.580911 0.468505 0.596364 0.108 Uiso 0.351(3) 1 calc R U P A 2
H39E H 0.551404 0.471325 0.549725 0.108 Uiso 0.351(3) 1 calc R U P A 2
H39F H 0.585731 0.561901 0.563690 0.108 Uiso 0.351(3) 1 calc R U P A 2
C40B C 0.7576(5) 0.3382(16) 0.6512(5) 0.0315(7) Uani 0.351(3) 1 d D . P A 2
H40B H 0.741097 0.272047 0.648107 0.038 Uiso 0.351(3) 1 calc R U P A 2
C41B C 0.7566(8) 0.374(3) 0.6989(7) 0.0380(16) Uani 0.351(3) 1 d D . P A 2
H41D H 0.774209 0.327529 0.718769 0.057 Uiso 0.351(3) 1 calc R U P A 2
H41E H 0.725330 0.375865 0.706198 0.057 Uiso 0.351(3) 1 calc R U P A 2
H41F H 0.769579 0.442708 0.702125 0.057 Uiso 0.351(3) 1 calc R U P A 2
C42B C 0.8049(4) 0.3206(7) 0.6380(4) 0.0362(7) Uani 0.351(3) 1 d D . P A 2
H42D H 0.821628 0.275681 0.659378 0.054 Uiso 0.351(3) 1 calc R U P A 2
H42E H 0.820725 0.385802 0.637115 0.054 Uiso 0.351(3) 1 calc R U P A 2
H42F H 0.802912 0.288964 0.608860 0.054 Uiso 0.351(3) 1 calc R U P A 2
C43B C 0.6433(3) 0.0479(5) 0.5679(2) 0.0257(7) Uani 0.351(3) 1 d D . P A 2
C44B C 0.6242(2) 0.0441(5) 0.5241(2) 0.0342(7) Uani 0.351(3) 1 d D . P A 2
C45B C 0.6113(3) -0.0524(5) 0.5087(2) 0.0544(11) Uani 0.351(3) 1 d D . P A 2
H45B H 0.597508 -0.058203 0.479436 0.065 Uiso 0.351(3) 1 calc R U P A 2
C46B C 0.6174(4) -0.1401(5) 0.5336(2) 0.0677(15) Uani 0.351(3) 1 d D . P A 2
H46B H 0.608204 -0.204074 0.521411 0.081 Uiso 0.351(3) 1 calc R U P A 2
C47B C 0.6373(3) -0.1333(5) 0.5765(2) 0.0535(12) Uani 0.351(3) 1 d D . P A 2
H47B H 0.641695 -0.192880 0.593888 0.064 Uiso 0.351(3) 1 calc R U P A 2
C48B C 0.6507(3) -0.0386(5) 0.5940(3) 0.0354(10) Uani 0.351(3) 1 d D . P A 2
C49B C 0.6155(3) 0.1419(6) 0.4982(3) 0.0324(8) Uani 0.351(3) 1 d D . P A 2
H49B H 0.633430 0.198799 0.512906 0.039 Uiso 0.351(3) 1 calc R U P A 2
C50B C 0.5655(4) 0.1663(10) 0.4955(5) 0.0649(16) Uani 0.351(3) 1 d D . P A 2
H50D H 0.558122 0.217413 0.472650 0.097 Uiso 0.351(3) 1 calc R U P A 2
H50E H 0.558181 0.192754 0.523821 0.097 Uiso 0.351(3) 1 calc R U P A 2
H50F H 0.548054 0.104362 0.488295 0.097 Uiso 0.351(3) 1 calc R U P A 2
C51B C 0.6277(6) 0.128(2) 0.4520(3) 0.0515(14) Uani 0.351(3) 1 d D . P A 2
H51D H 0.625561 0.193945 0.436742 0.077 Uiso 0.351(3) 1 calc R U P A 2
H51E H 0.606905 0.079858 0.436406 0.077 Uiso 0.351(3) 1 calc R U P A 2
H51F H 0.658636 0.102549 0.452787 0.077 Uiso 0.351(3) 1 calc R U P A 2
C52B C 0.6700(6) -0.0322(11) 0.6418(3) 0.0367(11) Uani 0.351(3) 1 d D . P A 2
H52B H 0.681697 0.037998 0.648127 0.044 Uiso 0.351(3) 1 calc R U P A 2
C53B C 0.6330(8) -0.0558(12) 0.6717(6) 0.0538(14) Uani 0.351(3) 1 d D . P A 2
H53D H 0.645845 -0.052894 0.702453 0.081 Uiso 0.351(3) 1 calc R U P A 2
H53E H 0.620958 -0.124021 0.665130 0.081 Uiso 0.351(3) 1 calc R U P A 2
H53F H 0.608750 -0.005715 0.666711 0.081 Uiso 0.351(3) 1 calc R U P A 2
C54B C 0.7082(9) -0.108(2) 0.6514(12) 0.0465(10) Uani 0.351(3) 1 d D . P A 2
H54D H 0.719691 -0.104201 0.682522 0.070 Uiso 0.351(3) 1 calc R U P A 2
H54E H 0.732571 -0.092511 0.633296 0.070 Uiso 0.351(3) 1 calc R U P A 2
H54F H 0.696985 -0.177122 0.644710 0.070 Uiso 0.351(3) 1 calc R U P A 2
Cl3 Cl 0.46982(2) 0.96500(6) 0.28464(3) 0.06325(19) Uani 1 1 d . . . . .
C55 C 0.500000 0.8896(2) 0.250000 0.0439(7) Uani 1 2 d S T P . .
H55A H 0.478670 0.845311 0.231864 0.053 Uiso 0.5 1 calc R U P . .
H55B H 0.521330 0.845312 0.268137 0.053 Uiso 0.5 1 calc R U 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 1.9505(14) . ?
Pd1 O1 2.0162(13) 2_655 ?
Pd1 O1 2.0698(11) . ?
Pd1 Cl1 2.2698(5) . ?
Pd1 Pd1 2.9406(2) 2_655 ?
O1 H1O 0.8400 . ?
N1 C1 1.3571(19) . ?
N1 C3 1.389(2) . ?
N1 C4 1.442(2) . ?
N2 C1 1.348(2) . ?
N2 C2 1.392(2) . ?
N2 C16 1.444(2) . ?
C2 C3 1.343(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.399(2) . ?
C4 C5 1.406(3) . ?
C5 C6 1.400(3) . ?
C5 C10 1.514(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.519(3) . ?
C10 C11 1.524(3) . ?
C10 C12 1.525(3) . ?
C10 H10 1.0000 . ?
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 C15 1.531(3) . ?
C13 C14 1.533(3) . ?
C13 H13 1.0000 . ?
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 C17 1.403(2) . ?
C16 C21 1.403(2) . ?
C17 C18 1.396(2) . ?
C17 C22 1.525(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.516(3) . ?
C22 C23 1.529(3) . ?
C22 C24 1.534(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(3) . ?
C25 C27 1.534(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Pd2 C28 1.9491(16) . ?
Pd2 O2 2.0182(13) 7_656 ?
Pd2 O2 2.0884(13) . ?
Pd2 Cl2 2.2747(4) . ?
Pd2 Pd2 3.1003(2) 7_656 ?
O2 H2O 0.8400 . ?
N3 C28 1.354(2) . ?
N3 C30B 1.401(4) . ?
N3 C30A 1.403(3) . ?
N3 C31B 1.450(4) . ?
N3 C31A 1.452(3) . ?
C28 N4B 1.359(3) . ?
C28 N4A 1.361(2) . ?
N4A C29A 1.386(3) . ?
N4A C43A 1.442(3) . ?
C29A C30A 1.331(4) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C36A 1.396(4) . ?
C31A C32A 1.409(3) . ?
C32A C33A 1.403(5) . ?
C32A C37A 1.517(5) . ?
C33A C34A 1.369(6) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.386(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.395(4) . ?
C35A H35A 0.9500 . ?
C36A C40A 1.525(3) . ?
C37A C39A 1.522(5) . ?
C37A C38A 1.546(4) . ?
C37A H37A 1.0000 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A C42A 1.524(4) . ?
C40A C41A 1.539(3) . ?
C40A H40A 1.0000 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A C48A 1.397(3) . ?
C43A C44A 1.403(3) . ?
C44A C45A 1.396(4) . ?
C44A C49A 1.520(4) . ?
C45A C46A 1.386(5) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.390(5) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.400(4) . ?
C47A H47A 0.9500 . ?
C48A C52A 1.519(3) . ?
C49A C51A 1.507(4) . ?
C49A C50A 1.518(5) . ?
C49A H49A 1.0000 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A C54A 1.524(4) . ?
C52A C53A 1.533(4) . ?
C52A H52A 1.0000 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
N4B C29B 1.384(4) . ?
N4B C43B 1.440(3) . ?
C29B C30B 1.329(5) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C36B 1.394(4) . ?
C31B C32B 1.407(4) . ?
C32B C33B 1.402(5) . ?
C32B C37B 1.516(5) . ?
C33B C34B 1.367(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.386(5) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.394(4) . ?
C35B H35B 0.9500 . ?
C36B C40B 1.524(4) . ?
C37B C39B 1.522(5) . ?
C37B C38B 1.546(5) . ?
C37B H37B 1.0000 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B C42B 1.524(4) . ?
C40B C41B 1.539(4) . ?
C40B H40B 1.0000 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C48B 1.396(4) . ?
C43B C44B 1.403(4) . ?
C44B C45B 1.395(5) . ?
C44B C49B 1.520(4) . ?
C45B C46B 1.385(5) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.388(5) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.399(5) . ?
C47B H47B 0.9500 . ?
C48B C52B 1.519(4) . ?
C49B C51B 1.507(5) . ?
C49B C50B 1.517(5) . ?
C49B H49B 1.0000 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B C54B 1.523(5) . ?
C52B C53B 1.533(5) . ?
C52B H52B 1.0000 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
Cl3 C55 1.7643(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 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 O1 94.33(6) . 2_655 ?
C1 Pd1 O1 174.57(6) . . ?
O1 Pd1 O1 80.27(6) 2_655 . ?
C1 Pd1 Cl1 95.25(5) . . ?
O1 Pd1 Cl1 170.30(4) 2_655 . ?
O1 Pd1 Cl1 90.13(4) . . ?
C1 Pd1 Pd1 132.26(5) . 2_655 ?
O1 Pd1 Pd1 44.70(3) 2_655 2_655 ?
O1 Pd1 Pd1 43.25(4) . 2_655 ?
Cl1 Pd1 Pd1 127.288(13) . 2_655 ?
Pd1 O1 Pd1 92.05(5) 2_655 . ?
Pd1 O1 H1O 109.5 2_655 . ?
Pd1 O1 H1O 106.3 . . ?
C1 N1 C3 110.67(14) . . ?
C1 N1 C4 125.64(13) . . ?
C3 N1 C4 123.66(13) . . ?
C1 N2 C2 110.76(13) . . ?
C1 N2 C16 126.58(13) . . ?
C2 N2 C16 122.45(13) . . ?
N2 C1 N1 105.00(12) . . ?
N2 C1 Pd1 129.63(11) . . ?
N1 C1 Pd1 125.32(11) . . ?
C3 C2 N2 106.81(14) . . ?
C3 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
C2 C3 N1 106.75(14) . . ?
C2 C3 H3 126.6 . . ?
N1 C3 H3 126.6 . . ?
C9 C4 C5 123.50(16) . . ?
C9 C4 N1 118.45(16) . . ?
C5 C4 N1 118.01(15) . . ?
C6 C5 C4 116.92(16) . . ?
C6 C5 C10 121.18(17) . . ?
C4 C5 C10 121.87(16) . . ?
C7 C6 C5 121.05(18) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.44(17) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.30(17) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 116.73(17) . . ?
C4 C9 C13 122.76(16) . . ?
C8 C9 C13 120.51(16) . . ?
C5 C10 C11 113.54(18) . . ?
C5 C10 C12 110.11(16) . . ?
C11 C10 C12 110.04(18) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
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 . . ?
C9 C13 C15 111.08(16) . . ?
C9 C13 C14 112.53(17) . . ?
C15 C13 C14 110.08(17) . . ?
C9 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
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 . . ?
C17 C16 C21 123.42(16) . . ?
C17 C16 N2 118.60(15) . . ?
C21 C16 N2 117.87(15) . . ?
C18 C17 C16 116.67(17) . . ?
C18 C17 C22 120.71(17) . . ?
C16 C17 C22 122.62(15) . . ?
C19 C18 C17 121.31(19) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.80(18) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.46(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 117.32(18) . . ?
C20 C21 C25 120.28(17) . . ?
C16 C21 C25 122.38(16) . . ?
C17 C22 C23 111.59(16) . . ?
C17 C22 C24 112.49(17) . . ?
C23 C22 C24 110.52(17) . . ?
C17 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 112.38(18) . . ?
C21 C25 C27 110.19(19) . . ?
C26 C25 C27 110.90(19) . . ?
C21 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 Pd2 O2 93.91(6) . 7_656 ?
C28 Pd2 O2 175.24(6) . . ?
O2 Pd2 O2 81.97(6) 7_656 . ?
C28 Pd2 Cl2 91.24(5) . . ?
O2 Pd2 Cl2 174.20(4) 7_656 . ?
O2 Pd2 Cl2 92.99(4) . . ?
C28 Pd2 Pd2 135.70(5) . 7_656 ?
O2 Pd2 Pd2 41.84(4) 7_656 7_656 ?
O2 Pd2 Pd2 40.13(4) . 7_656 ?
Cl2 Pd2 Pd2 133.060(14) . 7_656 ?
Pd2 O2 Pd2 98.03(6) 7_656 . ?
Pd2 O2 H2O 109.5 7_656 . ?
Pd2 O2 H2O 121.8 . . ?
C28 N3 C30B 118.7(6) . . ?
C28 N3 C30A 106.1(3) . . ?
C28 N3 C31B 131.0(6) . . ?
C30B N3 C31B 109.6(8) . . ?
C28 N3 C31A 120.6(3) . . ?
C30A N3 C31A 132.9(3) . . ?
N3 C28 N4B 97.3(3) . . ?
N3 C28 N4A 108.45(19) . . ?
N3 C28 Pd2 126.46(13) . . ?
N4B C28 Pd2 136.2(3) . . ?
N4A C28 Pd2 125.10(17) . . ?
C28 N4A C29A 108.9(3) . . ?
C28 N4A C43A 127.1(3) . . ?
C29A N4A C43A 123.3(3) . . ?
C30A C29A N4A 106.4(5) . . ?
C30A C29A H29A 126.8 . . ?
N4A C29A H29A 126.8 . . ?
C29A C30A N3 110.0(4) . . ?
C29A C30A H30A 125.0 . . ?
N3 C30A H30A 125.0 . . ?
C36A C31A C32A 120.8(3) . . ?
C36A C31A N3 121.8(3) . . ?
C32A C31A N3 117.3(4) . . ?
C33A C32A C31A 118.5(4) . . ?
C33A C32A C37A 119.8(4) . . ?
C31A C32A C37A 121.8(5) . . ?
C34A C33A C32A 121.2(4) . . ?
C34A C33A H33A 119.4 . . ?
C32A C33A H33A 119.4 . . ?
C33A C34A C35A 119.6(5) . . ?
C33A C34A H34A 120.2 . . ?
C35A C34A H34A 120.2 . . ?
C34A C35A C36A 121.6(5) . . ?
C34A C35A H35A 119.2 . . ?
C36A C35A H35A 119.2 . . ?
C35A C36A C31A 118.3(4) . . ?
C35A C36A C40A 118.0(5) . . ?
C31A C36A C40A 123.6(5) . . ?
C32A C37A C39A 110.8(5) . . ?
C32A C37A C38A 113.7(8) . . ?
C39A C37A C38A 109.6(9) . . ?
C32A C37A H37A 107.5 . . ?
C39A C37A H37A 107.5 . . ?
C38A C37A H37A 107.5 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C42A C40A C36A 113.1(4) . . ?
C42A C40A C41A 109.1(7) . . ?
C36A C40A C41A 109.7(8) . . ?
C42A C40A H40A 108.3 . . ?
C36A C40A H40A 108.3 . . ?
C41A C40A H40A 108.3 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C48A C43A C44A 123.3(3) . . ?
C48A C43A N4A 119.2(4) . . ?
C44A C43A N4A 117.5(5) . . ?
C45A C44A C43A 117.6(3) . . ?
C45A C44A C49A 118.6(3) . . ?
C43A C44A C49A 123.7(3) . . ?
C46A C45A C44A 120.4(3) . . ?
C46A C45A H45A 119.8 . . ?
C44A C45A H45A 119.8 . . ?
C45A C46A C47A 120.6(4) . . ?
C45A C46A H46A 119.7 . . ?
C47A C46A H46A 119.7 . . ?
C46A C47A C48A 121.0(4) . . ?
C46A C47A H47A 119.5 . . ?
C48A C47A H47A 119.5 . . ?
C43A C48A C47A 116.9(4) . . ?
C43A C48A C52A 123.2(3) . . ?
C47A C48A C52A 119.9(4) . . ?
C51A C49A C50A 112.2(5) . . ?
C51A C49A C44A 113.6(5) . . ?
C50A C49A C44A 110.1(3) . . ?
C51A C49A H49A 106.8 . . ?
C50A C49A H49A 106.8 . . ?
C44A C49A H49A 106.8 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C48A C52A C54A 113.3(7) . . ?
C48A C52A C53A 110.1(6) . . ?
C54A C52A C53A 110.8(9) . . ?
C48A C52A H52A 107.5 . . ?
C54A C52A H52A 107.5 . . ?
C53A C52A H52A 107.5 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C28 N4B C29B 114.2(8) . . ?
C28 N4B C43B 121.4(7) . . ?
C29B N4B C43B 124.4(6) . . ?
C30B C29B N4B 108.7(10) . . ?
C30B C29B H29B 125.7 . . ?
N4B C29B H29B 125.7 . . ?
C29B C30B N3 100.8(9) . . ?
C29B C30B H30B 129.6 . . ?
N3 C30B H30B 129.6 . . ?
C36B C31B C32B 128.3(6) . . ?
C36B C31B N3 114.8(6) . . ?
C32B C31B N3 116.6(6) . . ?
C33B C32B C31B 112.7(6) . . ?
C33B C32B C37B 121.1(9) . . ?
C31B C32B C37B 126.2(9) . . ?
C34B C33B C32B 121.5(8) . . ?
C34B C33B H33B 119.3 . . ?
C32B C33B H33B 119.3 . . ?
C33B C34B C35B 122.9(9) . . ?
C33B C34B H34B 118.5 . . ?
C35B C34B H34B 118.5 . . ?
C34B C35B C36B 119.6(10) . . ?
C34B C35B H35B 120.2 . . ?
C36B C35B H35B 120.2 . . ?
C35B C36B C31B 114.7(8) . . ?
C35B C36B C40B 121.9(11) . . ?
C31B C36B C40B 123.4(11) . . ?
C32B C37B C39B 108.9(11) . . ?
C32B C37B C38B 109.2(16) . . ?
C39B C37B C38B 112.1(19) . . ?
C32B C37B H37B 108.9 . . ?
C39B C37B H37B 108.9 . . ?
C38B C37B H37B 108.9 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C42B C40B C36B 111.6(7) . . ?
C42B C40B C41B 114.1(16) . . ?
C36B C40B C41B 108.0(16) . . ?
C42B C40B H40B 107.6 . . ?
C36B C40B H40B 107.6 . . ?
C41B C40B H40B 107.6 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40B C42B H42D 109.5 . . ?
C40B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C48B C43B C44B 123.0(7) . . ?
C48B C43B N4B 118.4(8) . . ?
C44B C43B N4B 118.3(9) . . ?
C45B C44B C43B 115.3(6) . . ?
C45B C44B C49B 124.5(6) . . ?
C43B C44B C49B 120.0(6) . . ?
C46B C45B C44B 123.7(6) . . ?
C46B C45B H45B 118.1 . . ?
C44B C45B H45B 118.1 . . ?
C45B C46B C47B 119.2(6) . . ?
C45B C46B H46B 120.4 . . ?
C47B C46B H46B 120.4 . . ?
C46B C47B C48B 119.9(7) . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C43B C48B C47B 118.9(7) . . ?
C43B C48B C52B 122.0(8) . . ?
C47B C48B C52B 119.0(8) . . ?
C51B C49B C50B 107.6(10) . . ?
C51B C49B C44B 110.3(12) . . ?
C50B C49B C44B 108.8(7) . . ?
C51B C49B H49B 110.0 . . ?
C50B C49B H49B 110.0 . . ?
C44B C49B H49B 110.0 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C48B C52B C54B 110.7(15) . . ?
C48B C52B C53B 109.9(12) . . ?
C54B C52B C53B 109(2) . . ?
C48B C52B H52B 109.2 . . ?
C54B C52B H52B 109.2 . . ?
C53B C52B H52B 109.2 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
Cl3 C55 Cl3 111.53(17) . 2_655 ?
Cl3 C55 H55A 109.3 . . ?
Cl3 C55 H55A 109.3 2_655 . ?
Cl3 C55 H55B 109.3 . . ?
Cl3 C55 H55B 109.3 2_655 . ?
H55A C55 H55B 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
C2 N2 C1 N1 0.19(18) . . . . ?
C16 N2 C1 N1 175.01(15) . . . . ?
C2 N2 C1 Pd1 -177.35(12) . . . . ?
C16 N2 C1 Pd1 -2.5(2) . . . . ?
C3 N1 C1 N2 0.15(18) . . . . ?
C4 N1 C1 N2 178.30(15) . . . . ?
C3 N1 C1 Pd1 177.83(12) . . . . ?
C4 N1 C1 Pd1 -4.0(2) . . . . ?
C1 N2 C2 C3 -0.5(2) . . . . ?
C16 N2 C2 C3 -175.53(16) . . . . ?
N2 C2 C3 N1 0.5(2) . . . . ?
C1 N1 C3 C2 -0.4(2) . . . . ?
C4 N1 C3 C2 -178.63(16) . . . . ?
C1 N1 C4 C9 102.39(19) . . . . ?
C3 N1 C4 C9 -79.7(2) . . . . ?
C1 N1 C4 C5 -79.6(2) . . . . ?
C3 N1 C4 C5 98.4(2) . . . . ?
C9 C4 C5 C6 1.5(2) . . . . ?
N1 C4 C5 C6 -176.45(15) . . . . ?
C9 C4 C5 C10 179.42(16) . . . . ?
N1 C4 C5 C10 1.5(2) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C10 C5 C6 C7 -177.45(17) . . . . ?
C5 C6 C7 C8 -1.4(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C5 C4 C9 C8 -2.4(2) . . . . ?
N1 C4 C9 C8 175.51(15) . . . . ?
C5 C4 C9 C13 177.67(15) . . . . ?
N1 C4 C9 C13 -4.4(2) . . . . ?
C7 C8 C9 C4 1.4(3) . . . . ?
C7 C8 C9 C13 -178.66(17) . . . . ?
C6 C5 C10 C11 -37.4(2) . . . . ?
C4 C5 C10 C11 144.79(18) . . . . ?
C6 C5 C10 C12 86.5(2) . . . . ?
C4 C5 C10 C12 -91.3(2) . . . . ?
C4 C9 C13 C15 101.2(2) . . . . ?
C8 C9 C13 C15 -78.7(2) . . . . ?
C4 C9 C13 C14 -134.86(17) . . . . ?
C8 C9 C13 C14 45.2(2) . . . . ?
C1 N2 C16 C17 99.0(2) . . . . ?
C2 N2 C16 C17 -86.8(2) . . . . ?
C1 N2 C16 C21 -84.6(2) . . . . ?
C2 N2 C16 C21 89.63(19) . . . . ?
C21 C16 C17 C18 -1.2(3) . . . . ?
N2 C16 C17 C18 174.97(16) . . . . ?
C21 C16 C17 C22 178.33(16) . . . . ?
N2 C16 C17 C22 -5.5(2) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C22 C17 C18 C19 -179.38(19) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C19 C20 C21 C25 -178.11(19) . . . . ?
C17 C16 C21 C20 1.1(3) . . . . ?
N2 C16 C21 C20 -175.17(15) . . . . ?
C17 C16 C21 C25 179.30(16) . . . . ?
N2 C16 C21 C25 3.1(2) . . . . ?
C18 C17 C22 C23 34.4(3) . . . . ?
C16 C17 C22 C23 -145.13(18) . . . . ?
C18 C17 C22 C24 -90.5(2) . . . . ?
C16 C17 C22 C24 90.0(2) . . . . ?
C20 C21 C25 C26 -47.2(2) . . . . ?
C16 C21 C25 C26 134.56(19) . . . . ?
C20 C21 C25 C27 77.0(2) . . . . ?
C16 C21 C25 C27 -101.2(2) . . . . ?
C30B N3 C28 N4B 5.1(13) . . . . ?
C31B N3 C28 N4B -164.2(9) . . . . ?
C30A N3 C28 N4A -2.3(6) . . . . ?
C31A N3 C28 N4A -176.5(5) . . . . ?
C30B N3 C28 Pd2 -177.2(10) . . . . ?
C30A N3 C28 Pd2 178.0(4) . . . . ?
C31B N3 C28 Pd2 13.4(5) . . . . ?
C31A N3 C28 Pd2 3.8(3) . . . . ?
N3 C28 N4A C29A 3.1(7) . . . . ?
Pd2 C28 N4A C29A -177.2(4) . . . . ?
N3 C28 N4A C43A 174.4(6) . . . . ?
Pd2 C28 N4A C43A -5.9(10) . . . . ?
C28 N4A C29A C30A -2.6(9) . . . . ?
C43A N4A C29A C30A -174.3(7) . . . . ?
N4A C29A C30A N3 1.2(10) . . . . ?
C28 N3 C30A C29A 0.7(8) . . . . ?
C31A N3 C30A C29A 173.9(5) . . . . ?
C28 N3 C31A C36A -80.3(6) . . . . ?
C30A N3 C31A C36A 107.4(7) . . . . ?
C28 N3 C31A C32A 101.9(5) . . . . ?
C30A N3 C31A C32A -70.5(8) . . . . ?
C36A C31A C32A C33A 3.3(9) . . . . ?
N3 C31A C32A C33A -178.8(5) . . . . ?
C36A C31A C32A C37A -175.8(6) . . . . ?
N3 C31A C32A C37A 2.1(8) . . . . ?
C31A C32A C33A C34A -2.1(9) . . . . ?
C37A C32A C33A C34A 177.0(6) . . . . ?
C32A C33A C34A C35A -0.4(9) . . . . ?
C33A C34A C35A C36A 2.0(9) . . . . ?
C34A C35A C36A C31A -0.8(8) . . . . ?
C34A C35A C36A C40A -176.4(6) . . . . ?
C32A C31A C36A C35A -1.9(8) . . . . ?
N3 C31A C36A C35A -179.7(5) . . . . ?
C32A C31A C36A C40A 173.5(6) . . . . ?
N3 C31A C36A C40A -4.3(9) . . . . ?
C33A C32A C37A C39A -78.9(9) . . . . ?
C31A C32A C37A C39A 100.2(9) . . . . ?
C33A C32A C37A C38A 45.1(10) . . . . ?
C31A C32A C37A C38A -135.8(8) . . . . ?
C35A C36A C40A C42A -59.0(10) . . . . ?
C31A C36A C40A C42A 125.6(7) . . . . ?
C35A C36A C40A C41A 63.0(9) . . . . ?
C31A C36A C40A C41A -112.4(10) . . . . ?
C28 N4A C43A C48A 113.4(7) . . . . ?
C29A N4A C43A C48A -76.5(9) . . . . ?
C28 N4A C43A C44A -66.3(8) . . . . ?
C29A N4A C43A C44A 103.8(8) . . . . ?
C48A C43A C44A C45A -4.3(6) . . . . ?
N4A C43A C44A C45A 175.4(4) . . . . ?
C48A C43A C44A C49A 172.0(4) . . . . ?
N4A C43A C44A C49A -8.3(6) . . . . ?
C43A C44A C45A C46A 1.5(7) . . . . ?
C49A C44A C45A C46A -175.0(5) . . . . ?
C44A C45A C46A C47A 1.9(9) . . . . ?
C45A C46A C47A C48A -2.7(9) . . . . ?
C44A C43A C48A C47A 3.5(6) . . . . ?
N4A C43A C48A C47A -176.2(4) . . . . ?
C44A C43A C48A C52A -175.9(5) . . . . ?
N4A C43A C48A C52A 4.4(7) . . . . ?
C46A C47A C48A C43A 0.1(7) . . . . ?
C46A C47A C48A C52A 179.5(6) . . . . ?
C45A C44A C49A C51A -45.6(7) . . . . ?
C43A C44A C49A C51A 138.2(6) . . . . ?
C45A C44A C49A C50A 81.2(5) . . . . ?
C43A C44A C49A C50A -95.0(5) . . . . ?
C43A C48A C52A C54A -136.0(9) . . . . ?
C47A C48A C52A C54A 44.7(11) . . . . ?
C43A C48A C52A C53A 99.3(6) . . . . ?
C47A C48A C52A C53A -80.1(6) . . . . ?
N3 C28 N4B C29B -5.9(15) . . . . ?
Pd2 C28 N4B C29B 176.8(9) . . . . ?
N3 C28 N4B C43B 173.0(12) . . . . ?
Pd2 C28 N4B C43B -4(2) . . . . ?
C28 N4B C29B C30B 5(2) . . . . ?
C43B N4B C29B C30B -173.7(16) . . . . ?
N4B C29B C30B N3 -2(2) . . . . ?
C28 N3 C30B C29B -2.4(18) . . . . ?
C31B N3 C30B C29B 169.1(12) . . . . ?
C28 N3 C31B C36B -82.0(12) . . . . ?
C30B N3 C31B C36B 107.9(14) . . . . ?
C28 N3 C31B C32B 92.7(12) . . . . ?
C30B N3 C31B C32B -77.4(15) . . . . ?
C36B C31B C32B C33B -4(2) . . . . ?
N3 C31B C32B C33B -177.6(11) . . . . ?
C36B C31B C32B C37B 179.6(15) . . . . ?
N3 C31B C32B C37B 6(2) . . . . ?
C31B C32B C33B C34B 5.5(19) . . . . ?
C37B C32B C33B C34B -177.7(13) . . . . ?
C32B C33B C34B C35B -3(2) . . . . ?
C33B C34B C35B C36B -3(2) . . . . ?
C34B C35B C36B C31B 4.3(18) . . . . ?
C34B C35B C36B C40B -176.0(13) . . . . ?
C32B C31B C36B C35B -1(2) . . . . ?
N3 C31B C36B C35B 172.9(11) . . . . ?
C32B C31B C36B C40B 179.3(14) . . . . ?
N3 C31B C36B C40B -6.7(19) . . . . ?
C33B C32B C37B C39B -67(2) . . . . ?
C31B C32B C37B C39B 109.0(19) . . . . ?
C33B C32B C37B C38B 55(2) . . . . ?
C31B C32B C37B C38B -128(2) . . . . ?
C35B C36B C40B C42B -56(2) . . . . ?
C31B C36B C40B C42B 123.6(17) . . . . ?
C35B C36B C40B C41B 70.2(19) . . . . ?
C31B C36B C40B C41B -110(2) . . . . ?
C28 N4B C43B C48B 112.1(14) . . . . ?
C29B N4B C43B C48B -69.1(19) . . . . ?
C28 N4B C43B C44B -73.8(16) . . . . ?
C29B N4B C43B C44B 105.0(18) . . . . ?
C48B C43B C44B C45B 2.5(13) . . . . ?
N4B C43B C44B C45B -171.4(8) . . . . ?
C48B C43B C44B C49B 177.7(8) . . . . ?
N4B C43B C44B C49B 3.8(12) . . . . ?
C43B C44B C45B C46B -1.6(15) . . . . ?
C49B C44B C45B C46B -176.6(10) . . . . ?
C44B C45B C46B C47B 0.4(18) . . . . ?
C45B C46B C47B C48B 0.1(17) . . . . ?
C44B C43B C48B C47B -2.2(14) . . . . ?
N4B C43B C48B C47B 171.7(9) . . . . ?
C44B C43B C48B C52B -178.0(11) . . . . ?
N4B C43B C48B C52B -4.1(14) . . . . ?
C46B C47B C48B C43B 0.8(15) . . . . ?
C46B C47B C48B C52B 176.7(12) . . . . ?
C45B C44B C49B C51B -46.0(14) . . . . ?
C43B C44B C49B C51B 139.3(11) . . . . ?
C45B C44B C49B C50B 71.8(12) . . . . ?
C43B C44B C49B C50B -102.9(10) . . . . ?
C43B C48B C52B C54B -132.1(19) . . . . ?
C47B C48B C52B C54B 52(2) . . . . ?
C43B C48B C52B C53B 108.0(13) . . . . ?
C47B C48B C52B C53B -67.8(14) . . . . ?

_refine_diff_density_max         1.340
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.085


####################################################################### 
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# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3C
_database_code_depnum_ccdc_archive 'CCDC 2079921'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-04-25 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_3C                  
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check 
RESPONSE: The OH group is sterically shielded by the ligand.
;
_vrf_PLAT941_3C                  
;
PROBLEM: Average HKL Measurement Multiplicity ...........        1.8 Low 
RESPONSE: The multiplicity is stated for merged reflections due to
refinement as a twinned structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H74 I2 N4 O2 Pd2'
_chemical_formula_sum            'C54 H74 I2 N4 O2 Pd2'
_chemical_formula_weight         1277.77

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.3642(7)
_cell_length_b                   12.2415(3)
_cell_length_c                   18.7483(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.0300(10)
_cell_angle_gamma                90
_cell_volume                     5622.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9034
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      34.37

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.778
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1027
_exptl_absorpt_correction_T_max  0.1649
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_power             50
_diffrn_source_current           30
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            21362
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         34.348
_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             21362
_reflns_number_gt                18656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 Refined as a 2-component twin.,Twin,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+9.6443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21362
_refine_ls_number_parameters     317
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
I1 I 0.39135(2) 0.66658(2) 0.57634(2) 0.03267(4) Uani 1 1 d . . . . .
Pd1 Pd 0.43899(2) 0.61869(2) 0.71060(2) 0.02139(3) Uani 1 1 d . . . . .
O1 O 0.51218(6) 0.58558(16) 0.68573(9) 0.0283(3) Uani 1 1 d D . . . .
H1A H 0.5181(16) 0.625(3) 0.6547(18) 0.034 Uiso 0.74(5) 1 d D U P A 1
H1B H 0.511(5) 0.531(6) 0.660(5) 0.034 Uiso 0.26(5) 1 d D U P A 2
N1 N 0.36047(7) 0.72186(16) 0.78379(10) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.37092(8) 0.64105(18) 0.73967(11) 0.0234(4) Uani 1 1 d . . . . .
N2 N 0.32365(7) 0.58229(16) 0.72055(10) 0.0259(4) Uani 1 1 d . . . . .
C2 C 0.28455(9) 0.6283(2) 0.75156(13) 0.0331(5) Uani 1 1 d . . . . .
H2 H 0.248387 0.602474 0.745986 0.040 Uiso 1 1 calc R U . . .
C3 C 0.30720(9) 0.7154(2) 0.79060(14) 0.0319(5) Uani 1 1 d . . . . .
H3 H 0.290269 0.763553 0.817691 0.038 Uiso 1 1 calc R U . . .
C4 C 0.39943(8) 0.80055(19) 0.82344(12) 0.0255(4) Uani 1 1 d . . . . .
C5 C 0.42514(9) 0.7789(2) 0.89798(12) 0.0291(4) Uani 1 1 d . . . . .
C6 C 0.46169(11) 0.8576(2) 0.93508(14) 0.0384(6) Uani 1 1 d . . . . .
H6 H 0.480552 0.845875 0.985312 0.046 Uiso 1 1 calc R U . . .
C7 C 0.47106(12) 0.9520(3) 0.90035(16) 0.0440(7) Uani 1 1 d . . . . .
H7 H 0.496097 1.004582 0.927001 0.053 Uiso 1 1 calc R U . . .
C8 C 0.44441(11) 0.9713(2) 0.82702(15) 0.0382(6) Uani 1 1 d . . . . .
H8 H 0.451219 1.037105 0.804069 0.046 Uiso 1 1 calc R U . . .
C9 C 0.40770(9) 0.8951(2) 0.78656(13) 0.0288(4) Uani 1 1 d . . . . .
C10 C 0.41283(10) 0.6776(2) 0.93816(13) 0.0338(5) Uani 1 1 d . . . . .
H10 H 0.397443 0.620548 0.900349 0.041 Uiso 1 1 calc R U . . .
C11 C 0.46315(12) 0.6301(3) 0.99238(18) 0.0527(8) Uani 1 1 d . . . . .
H11A H 0.453431 0.561141 1.012351 0.079 Uiso 1 1 calc R U . . .
H11B H 0.476687 0.681836 1.032853 0.079 Uiso 1 1 calc R U . . .
H11C H 0.491645 0.616609 0.966754 0.079 Uiso 1 1 calc R U . . .
C12 C 0.37008(13) 0.7030(3) 0.98056(19) 0.0518(8) Uani 1 1 d . . . . .
H12A H 0.362490 0.636739 1.005533 0.078 Uiso 1 1 calc R U . . .
H12B H 0.336389 0.728381 0.945951 0.078 Uiso 1 1 calc R U . . .
H12C H 0.384034 0.759988 1.017301 0.078 Uiso 1 1 calc R U . . .
C13 C 0.37533(10) 0.9171(2) 0.70757(13) 0.0324(5) Uani 1 1 d . . . . .
H13 H 0.364581 0.845074 0.682868 0.039 Uiso 1 1 calc R U . . .
C14 C 0.32294(11) 0.9786(2) 0.70949(15) 0.0378(6) Uani 1 1 d . . . . .
H14A H 0.301111 0.991811 0.658893 0.057 Uiso 1 1 calc R U . . .
H14B H 0.332518 1.048564 0.734943 0.057 Uiso 1 1 calc R U . . .
H14C H 0.301770 0.934624 0.735877 0.057 Uiso 1 1 calc R U . . .
C15 C 0.40710(12) 0.9798(3) 0.66258(17) 0.0461(7) Uani 1 1 d . . . . .
H15A H 0.384678 0.987852 0.611744 0.069 Uiso 1 1 calc R U . . .
H15B H 0.440586 0.939953 0.662533 0.069 Uiso 1 1 calc R U . . .
H15C H 0.416542 1.052278 0.684431 0.069 Uiso 1 1 calc R U . . .
C16 C 0.31523(9) 0.4795(2) 0.68168(12) 0.0277(4) Uani 1 1 d . . . . .
C17 C 0.34433(10) 0.3885(2) 0.71558(13) 0.0322(5) Uani 1 1 d D . . . .
C18 C 0.33354(12) 0.2886(2) 0.67904(16) 0.0383(6) Uani 1 1 d . . . . .
H18 H 0.353507 0.225627 0.700091 0.046 Uiso 1 1 calc R U . . .
C19 C 0.29419(12) 0.2796(2) 0.61257(15) 0.0408(6) Uani 1 1 d . . . . .
H19 H 0.287039 0.210813 0.588606 0.049 Uiso 1 1 calc R U . . .
C20 C 0.26547(11) 0.3705(2) 0.58128(14) 0.0386(6) Uani 1 1 d . . . . .
H20 H 0.238262 0.362972 0.535961 0.046 Uiso 1 1 calc R U . . .
C21 C 0.27508(9) 0.4736(2) 0.61410(12) 0.0312(5) Uani 1 1 d . . . . .
C22A C 0.3790(2) 0.3967(6) 0.7955(2) 0.0360(12) Uani 0.591(5) 1 d D . P B 1
H22A H 0.397387 0.469677 0.801858 0.043 Uiso 0.591(5) 1 calc R U P B 1
C23A C 0.4236(3) 0.3088(5) 0.8103(4) 0.0642(18) Uani 0.591(5) 1 d D . P B 1
H23A H 0.446697 0.316757 0.860814 0.096 Uiso 0.591(5) 1 calc R U P B 1
H23B H 0.446036 0.317281 0.775228 0.096 Uiso 0.591(5) 1 calc R U P B 1
H23C H 0.406675 0.236340 0.804409 0.096 Uiso 0.591(5) 1 calc R U P B 1
C24A C 0.3443(3) 0.3890(6) 0.8509(3) 0.0600(15) Uani 0.591(5) 1 d D . P B 1
H24A H 0.368183 0.386003 0.901122 0.090 Uiso 0.591(5) 1 calc R U P B 1
H24B H 0.321848 0.322773 0.841090 0.090 Uiso 0.591(5) 1 calc R U P B 1
H24C H 0.320557 0.453233 0.845854 0.090 Uiso 0.591(5) 1 calc R U P B 1
C22B C 0.3907(3) 0.3857(10) 0.7867(3) 0.0360(12) Uani 0.409(5) 1 d D . P B 2
H22B H 0.398214 0.463103 0.803285 0.043 Uiso 0.409(5) 1 calc R U P B 2
C23B C 0.4450(4) 0.3370(9) 0.7805(6) 0.0642(18) Uani 0.409(5) 1 d D . P B 2
H23D H 0.472688 0.346702 0.827373 0.096 Uiso 0.409(5) 1 calc R U P B 2
H23E H 0.456813 0.374181 0.740970 0.096 Uiso 0.409(5) 1 calc R U P B 2
H23F H 0.440222 0.258905 0.769074 0.096 Uiso 0.409(5) 1 calc R U P B 2
C24B C 0.3696(4) 0.3274(9) 0.8459(4) 0.0600(15) Uani 0.409(5) 1 d D . P B 2
H24D H 0.395364 0.338404 0.894297 0.090 Uiso 0.409(5) 1 calc R U P B 2
H24E H 0.366059 0.249079 0.834838 0.090 Uiso 0.409(5) 1 calc R U P B 2
H24F H 0.333904 0.357290 0.846553 0.090 Uiso 0.409(5) 1 calc R U P B 2
C25 C 0.24169(10) 0.5708(3) 0.57714(14) 0.0386(6) Uani 1 1 d . . . . .
H25 H 0.258505 0.638869 0.602755 0.046 Uiso 1 1 calc R U . . .
C26 C 0.24090(12) 0.5796(3) 0.49533(15) 0.0503(8) Uani 1 1 d . . . . .
H26A H 0.221373 0.646023 0.474370 0.076 Uiso 1 1 calc R U . . .
H26B H 0.222384 0.515630 0.468744 0.076 Uiso 1 1 calc R U . . .
H26C H 0.278444 0.582674 0.490554 0.076 Uiso 1 1 calc R U . . .
C27 C 0.18239(11) 0.5632(3) 0.58360(17) 0.0511(8) Uani 1 1 d . . . . .
H27A H 0.161732 0.626931 0.559818 0.077 Uiso 1 1 calc R U . . .
H27B H 0.182358 0.561467 0.635849 0.077 Uiso 1 1 calc R U . . .
H27C H 0.165410 0.496439 0.559242 0.077 Uiso 1 1 calc R U . . .


_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
I1 Pd1 2.5616(2) . ?
Pd1 C1 1.960(2) . ?
Pd1 O1 2.0561(16) 2_656 ?
Pd1 O1 2.0681(16) . ?
Pd1 Pd1 3.0644(3) 2_656 ?
O1 H1A 0.80(2) . ?
O1 H1B 0.82(3) . ?
N1 C1 1.359(3) . ?
N1 C3 1.392(3) . ?
N1 C4 1.441(3) . ?
C1 N2 1.364(3) . ?
N2 C2 1.392(3) . ?
N2 C16 1.441(3) . ?
C2 C3 1.336(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.392(3) . ?
C4 C5 1.406(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.525(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.519(3) . ?
C10 C11 1.526(4) . ?
C10 C12 1.533(4) . ?
C10 H10 1.0000 . ?
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 C15 1.518(4) . ?
C13 C14 1.536(3) . ?
C13 H13 1.0000 . ?
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 C17 1.395(4) . ?
C16 C21 1.406(3) . ?
C17 C18 1.394(4) . ?
C17 C22A 1.532(4) . ?
C17 C22B 1.533(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.520(4) . ?
C22A C24A 1.529(6) . ?
C22A C23A 1.533(6) . ?
C22A H22A 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C22B C24B 1.529(6) . ?
C22B C23B 1.532(7) . ?
C22B H22B 1.0000 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C26 1.533(4) . ?
C25 C27 1.543(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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 O1 97.05(7) . 2_656 ?
C1 Pd1 O1 175.65(8) . . ?
O1 Pd1 O1 79.55(7) 2_656 . ?
C1 Pd1 I1 90.93(6) . . ?
O1 Pd1 I1 171.49(5) 2_656 . ?
O1 Pd1 I1 92.61(5) . . ?
C1 Pd1 Pd1 135.92(6) . 2_656 ?
O1 Pd1 Pd1 42.16(4) 2_656 2_656 ?
O1 Pd1 Pd1 41.86(4) . 2_656 ?
I1 Pd1 Pd1 129.334(9) . 2_656 ?
Pd1 O1 Pd1 95.98(7) 2_656 . ?
Pd1 O1 H1A 113(3) 2_656 . ?
Pd1 O1 H1A 113(3) . . ?
Pd1 O1 H1B 130(8) 2_656 . ?
Pd1 O1 H1B 113(8) . . ?
C1 N1 C3 111.21(18) . . ?
C1 N1 C4 125.79(17) . . ?
C3 N1 C4 122.86(18) . . ?
N1 C1 N2 104.31(18) . . ?
N1 C1 Pd1 126.57(15) . . ?
N2 C1 Pd1 129.12(16) . . ?
C1 N2 C2 110.47(19) . . ?
C1 N2 C16 126.73(19) . . ?
C2 N2 C16 122.41(19) . . ?
C3 C2 N2 107.5(2) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C2 C3 N1 106.5(2) . . ?
C2 C3 H3 126.7 . . ?
N1 C3 H3 126.7 . . ?
C9 C4 C5 124.0(2) . . ?
C9 C4 N1 118.1(2) . . ?
C5 C4 N1 117.8(2) . . ?
C6 C5 C4 116.4(2) . . ?
C6 C5 C10 120.7(2) . . ?
C4 C5 C10 122.9(2) . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 116.8(2) . . ?
C4 C9 C13 121.2(2) . . ?
C8 C9 C13 121.9(2) . . ?
C5 C10 C11 113.4(2) . . ?
C5 C10 C12 110.8(2) . . ?
C11 C10 C12 108.3(2) . . ?
C5 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
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 . . ?
C15 C13 C9 113.6(2) . . ?
C15 C13 C14 110.6(2) . . ?
C9 C13 C14 108.4(2) . . ?
C15 C13 H13 108.0 . . ?
C9 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
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 . . ?
C17 C16 C21 122.9(2) . . ?
C17 C16 N2 118.4(2) . . ?
C21 C16 N2 118.6(2) . . ?
C18 C17 C16 117.6(2) . . ?
C18 C17 C22A 121.8(4) . . ?
C16 C17 C22A 119.7(3) . . ?
C18 C17 C22B 114.6(5) . . ?
C16 C17 C22B 127.6(5) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 116.5(2) . . ?
C20 C21 C25 119.6(2) . . ?
C16 C21 C25 123.9(2) . . ?
C24A C22A C17 111.9(4) . . ?
C24A C22A C23A 111.2(6) . . ?
C17 C22A C23A 110.0(5) . . ?
C24A C22A H22A 107.9 . . ?
C17 C22A H22A 107.9 . . ?
C23A C22A H22A 107.9 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C24B C22B C23B 111.4(8) . . ?
C24B C22B C17 107.9(6) . . ?
C23B C22B C17 116.4(6) . . ?
C24B C22B H22B 106.9 . . ?
C23B C22B H22B 106.9 . . ?
C17 C22B H22B 106.9 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21 C25 C26 111.8(2) . . ?
C21 C25 C27 110.9(2) . . ?
C26 C25 C27 108.8(2) . . ?
C21 C25 H25 108.4 . . ?
C26 C25 H25 108.4 . . ?
C27 C25 H25 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
C3 N1 C1 N2 -1.5(2) . . . . ?
C4 N1 C1 N2 174.3(2) . . . . ?
C3 N1 C1 Pd1 177.75(17) . . . . ?
C4 N1 C1 Pd1 -6.4(3) . . . . ?
N1 C1 N2 C2 1.2(2) . . . . ?
Pd1 C1 N2 C2 -178.05(17) . . . . ?
N1 C1 N2 C16 -171.6(2) . . . . ?
Pd1 C1 N2 C16 9.1(3) . . . . ?
C1 N2 C2 C3 -0.4(3) . . . . ?
C16 N2 C2 C3 172.7(2) . . . . ?
N2 C2 C3 N1 -0.5(3) . . . . ?
C1 N1 C3 C2 1.3(3) . . . . ?
C4 N1 C3 C2 -174.7(2) . . . . ?
C1 N1 C4 C9 85.9(3) . . . . ?
C3 N1 C4 C9 -98.7(3) . . . . ?
C1 N1 C4 C5 -96.6(3) . . . . ?
C3 N1 C4 C5 78.8(3) . . . . ?
C9 C4 C5 C6 -1.4(3) . . . . ?
N1 C4 C5 C6 -178.7(2) . . . . ?
C9 C4 C5 C10 176.4(2) . . . . ?
N1 C4 C5 C10 -1.0(3) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C10 C5 C6 C7 -176.7(2) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C5 C4 C9 C8 0.8(3) . . . . ?
N1 C4 C9 C8 178.1(2) . . . . ?
C5 C4 C9 C13 -175.3(2) . . . . ?
N1 C4 C9 C13 2.0(3) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 C13 176.2(2) . . . . ?
C6 C5 C10 C11 -39.9(3) . . . . ?
C4 C5 C10 C11 142.4(2) . . . . ?
C6 C5 C10 C12 82.1(3) . . . . ?
C4 C5 C10 C12 -95.6(3) . . . . ?
C4 C9 C13 C15 -147.3(2) . . . . ?
C8 C9 C13 C15 36.8(3) . . . . ?
C4 C9 C13 C14 89.3(3) . . . . ?
C8 C9 C13 C14 -86.6(3) . . . . ?
C1 N2 C16 C17 64.1(3) . . . . ?
C2 N2 C16 C17 -107.9(3) . . . . ?
C1 N2 C16 C21 -120.7(2) . . . . ?
C2 N2 C16 C21 67.2(3) . . . . ?
C21 C16 C17 C18 1.7(4) . . . . ?
N2 C16 C17 C18 176.6(2) . . . . ?
C21 C16 C17 C22A -168.1(3) . . . . ?
N2 C16 C17 C22A 6.8(4) . . . . ?
C21 C16 C17 C22B 176.6(4) . . . . ?
N2 C16 C17 C22B -8.5(5) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C22A C17 C18 C19 167.7(3) . . . . ?
C22B C17 C18 C19 -177.5(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C19 C20 C21 C16 -0.9(4) . . . . ?
C19 C20 C21 C25 -179.5(2) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
N2 C16 C21 C20 -175.2(2) . . . . ?
C17 C16 C21 C25 178.2(2) . . . . ?
N2 C16 C21 C25 3.3(3) . . . . ?
C18 C17 C22A C24A -90.6(6) . . . . ?
C16 C17 C22A C24A 78.8(6) . . . . ?
C18 C17 C22A C23A 33.6(6) . . . . ?
C16 C17 C22A C23A -157.1(4) . . . . ?
C18 C17 C22B C24B -73.8(8) . . . . ?
C16 C17 C22B C24B 111.2(7) . . . . ?
C18 C17 C22B C23B 52.3(10) . . . . ?
C16 C17 C22B C23B -122.8(8) . . . . ?
C20 C21 C25 C26 -50.2(3) . . . . ?
C16 C21 C25 C26 131.3(3) . . . . ?
C20 C21 C25 C27 71.5(3) . . . . ?
C16 C21 C25 C27 -107.0(3) . . . . ?

_refine_diff_density_max         1.232
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.089

