# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Pd2Me
_database_code_depnum_ccdc_archive 'CCDC 1954907'
loop_
_audit_author_name
_audit_author_address
'Shigeki KUWATA'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H27 Cl3 N2 O4 Pd2'
_chemical_formula_moiety         'C32 H25 Cl N2 O4 Pd2, C H2 Cl2'
_chemical_formula_weight         834.75
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

# start Validation Reply Form
_vrf_PLAT973_Pd2Me               
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd1       2.92 eA-3  
Check Calcd Positive Resid. Density on       Pd2       2.84 eA-3  
Check Calcd Positive Resid. Density on       Pd3       2.84 eA-3  
Check Calcd Positive Resid. Density on       Pd4       2.78 eA-3  
RESPONSE: These electron densities would be due to the quality of 
the diffraction data. The Pd1-Pd4 atom occupancies was confirmed from 
the synthetic scheme, and no disorder was possible for the positions.
;
# end Validation Reply Form

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   17.065(11)
_cell_length_b                   17.488(11)
_cell_length_c                   20.605(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6149(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2139
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312.00
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_T_max  0.745

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            50909
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         3.056
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14102
_reflns_number_gt                11581
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1326
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14102
_refine_ls_number_parameters     799
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.61
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 4511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(16)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.64103(4) 0.71462(4) 0.48376(3) 0.02739(17) Uani 1 1 d . . . . .
Pd2 Pd 0.47002(4) 0.69340(4) 0.47024(3) 0.02708(17) Uani 1 1 d . . . . .
Pd3 Pd 0.34619(4) 0.74712(4) 0.81898(3) 0.02480(16) Uani 1 1 d . . . . .
Pd4 Pd 0.38220(4) 0.58936(4) 0.78080(3) 0.02246(15) Uani 1 1 d . . . . .
Cl1 Cl 0.57211(15) 0.64415(15) 0.40443(12) 0.0362(6) Uani 1 1 d . . . . .
Cl2 Cl 0.31039(13) 0.63142(13) 0.87160(11) 0.0271(5) Uani 1 1 d . . . . .
Cl3 Cl 0.8121(3) 0.7807(3) 0.9468(2) 0.0886(13) Uani 1 1 d . . . . .
Cl4 Cl 0.9706(3) 0.8397(3) 0.9363(3) 0.0980(15) Uani 1 1 d . . . . .
Cl5 Cl 0.9120(3) 0.6036(3) 0.8860(2) 0.0898(13) Uani 1 1 d . . . . .
Cl6 Cl 0.7825(3) 0.6386(3) 0.8012(3) 0.118(2) Uani 1 1 d . . . . .
O1 O 0.7332(5) 0.4220(4) 0.5186(4) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.4187(5) 0.3940(5) 0.4457(4) 0.051(2) Uani 1 1 d . . . . .
O3 O 0.6113(4) 0.8180(4) 0.4336(3) 0.0354(16) Uani 1 1 d . . . . .
O4 O 0.4816(4) 0.8032(4) 0.4223(3) 0.0356(16) Uani 1 1 d . . . . .
O5 O 0.4594(4) 0.7403(4) 0.8627(3) 0.0324(15) Uani 1 1 d . . . . .
O6 O 0.4888(4) 0.6225(4) 0.8301(3) 0.0279(14) Uani 1 1 d . . . . .
O7 O 0.0360(4) 0.7292(4) 0.7860(4) 0.0447(19) Uani 1 1 d . . . . .
O8 O 0.0931(4) 0.4609(4) 0.7478(4) 0.0370(17) Uani 1 1 d . . . . .
N1 N 0.6941(4) 0.7723(5) 0.5582(4) 0.0285(17) Uani 1 1 d . . . . .
N2 N 0.3941(4) 0.7295(5) 0.5410(3) 0.0270(17) Uani 1 1 d . . . . .
N3 N 0.3738(5) 0.8411(4) 0.7661(4) 0.0294(17) Uani 1 1 d . . . . .
N4 N 0.4384(4) 0.5574(4) 0.6976(3) 0.0236(16) Uani 1 1 d . . . . .
C1 C 0.6991(5) 0.6276(6) 0.5220(5) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.6931(6) 0.5511(5) 0.5078(5) 0.032(2) Uani 1 1 d . . . . .
H1 H 0.6535 0.5340 0.4790 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7446(7) 0.4982(6) 0.5352(6) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.8032(7) 0.5231(6) 0.5785(5) 0.042(3) Uani 1 1 d . . . . .
H2 H 0.8374 0.4873 0.5984 0.050 Uiso 1 1 calc R U . . .
C5 C 0.8101(6) 0.5983(7) 0.5912(5) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.8511 0.6152 0.6189 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7583(6) 0.6526(6) 0.5645(5) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.7580(5) 0.7332(5) 0.5818(4) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.8123(6) 0.7722(6) 0.6192(5) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.8581 0.7467 0.6341 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8003(6) 0.8479(6) 0.6350(5) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.8393 0.8754 0.6582 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7312(6) 0.8838(6) 0.6171(5) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.7205 0.9348 0.6304 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6781(6) 0.8434(6) 0.5792(5) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.5976(5) 0.8761(6) 0.5648(4) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.5864(6) 0.9523(6) 0.5543(5) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.6301 0.9859 0.5543 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5126(7) 0.9809(6) 0.5436(5) 0.041(3) Uani 1 1 d . . . . .
H8 H 0.5057 1.0334 0.5331 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4470(7) 0.9317(6) 0.5484(5) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.3953 0.9515 0.5444 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4590(6) 0.8540(6) 0.5590(4) 0.029(2) Uani 1 1 d . . . . .
C17 C 0.5341(5) 0.8269(5) 0.5689(4) 0.0241(18) Uani 1 1 d . . . . .
H10 H 0.5422 0.7743 0.5786 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3912(6) 0.8006(6) 0.5672(4) 0.032(2) Uani 1 1 d . . . . .
C19 C 0.3302(5) 0.8215(6) 0.6078(5) 0.031(2) Uani 1 1 d . . . . .
H11 H 0.3268 0.8720 0.6246 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2742(6) 0.7672(6) 0.6236(5) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.2309 0.7812 0.6499 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2806(6) 0.6925(7) 0.6013(5) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.2444 0.6545 0.6148 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3412(5) 0.6747(6) 0.5587(4) 0.030(2) Uani 1 1 d . . . . .
C23 C 0.3556(5) 0.6015(5) 0.5288(4) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.3044(6) 0.5380(6) 0.5338(5) 0.038(2) Uani 1 1 d . . . . .
H14 H 0.2562 0.5434 0.5565 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3239(7) 0.4666(6) 0.5057(5) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.2898 0.4239 0.5101 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3918(6) 0.4601(6) 0.4724(5) 0.035(2) Uani 1 1 d . . . . .
C27 C 0.4416(6) 0.5230(6) 0.4669(5) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.4901 0.5168 0.4449 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4236(5) 0.5929(6) 0.4917(5) 0.031(2) Uani 1 1 d . . . . .
C29 C 0.7874(9) 0.3670(7) 0.5448(7) 0.062(4) Uani 1 1 d . . . . .
H17 H 0.7797 0.3629 0.5918 0.074 Uiso 1 1 calc R U . . .
H18 H 0.8412 0.3836 0.5358 0.074 Uiso 1 1 calc R U . . .
H19 H 0.7782 0.3171 0.5246 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3770(8) 0.3268(7) 0.4568(6) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.3238 0.3321 0.4395 0.063 Uiso 1 1 calc R U . . .
H21 H 0.3745 0.3168 0.5036 0.063 Uiso 1 1 calc R U . . .
H22 H 0.4034 0.2840 0.4351 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5454(6) 0.8378(6) 0.4124(5) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.5424(8) 0.9069(7) 0.3708(6) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.5465 0.9527 0.3981 0.068 Uiso 1 1 calc R U . . .
H24 H 0.4927 0.9079 0.3470 0.068 Uiso 1 1 calc R U . . .
H25 H 0.5861 0.9059 0.3400 0.068 Uiso 1 1 calc R U . . .
C33 C 0.2400(6) 0.7798(6) 0.7944(5) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.1699(5) 0.7395(5) 0.7988(5) 0.029(2) Uani 1 1 d . . . . .
H26 H 0.1705 0.6873 0.8114 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0983(6) 0.7752(6) 0.7848(5) 0.033(2) Uani 1 1 d . . . . .
C36 C 0.0972(6) 0.8530(6) 0.7711(5) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.0485 0.8780 0.7644 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1655(6) 0.8942(6) 0.7671(5) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.1636 0.9472 0.7569 0.040 Uiso 1 1 calc R U . . .
C38 C 0.2382(6) 0.8588(5) 0.7779(5) 0.030(2) Uani 1 1 d . . . . .
C39 C 0.3142(6) 0.8931(6) 0.7630(5) 0.031(2) Uani 1 1 d . . . . .
C40 C 0.3279(6) 0.9674(5) 0.7397(5) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.2868 1.0040 0.7396 0.040 Uiso 1 1 calc R U . . .
C41 C 0.3993(6) 0.9862(6) 0.7176(5) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.4099 1.0373 0.7046 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4570(6) 0.9319(6) 0.7139(5) 0.033(2) Uani 1 1 d . . . . .
H31 H 0.5061 0.9442 0.6949 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4434(6) 0.8571(6) 0.7383(5) 0.032(2) Uani 1 1 d . . . . .
C44 C 0.5009(6) 0.7945(5) 0.7282(4) 0.028(2) Uani 1 1 d . . . . .
C45 C 0.5809(6) 0.8095(6) 0.7351(5) 0.034(2) Uani 1 1 d . . . . .
H32 H 0.5983 0.8587 0.7481 0.041 Uiso 1 1 calc R U . . .
C46 C 0.6347(6) 0.7516(6) 0.7227(5) 0.035(2) Uani 1 1 d . . . . .
H33 H 0.6891 0.7618 0.7278 0.042 Uiso 1 1 calc R U . . .
C47 C 0.6109(6) 0.6792(6) 0.7031(4) 0.029(2) Uani 1 1 d . . . . .
H34 H 0.6486 0.6404 0.6950 0.034 Uiso 1 1 calc R U . . .
C48 C 0.5318(6) 0.6643(6) 0.6954(4) 0.029(2) Uani 1 1 d . . . . .
C49 C 0.4774(5) 0.7230(5) 0.7084(4) 0.0256(19) Uani 1 1 d . . . . .
H35 H 0.4231 0.7128 0.7033 0.031 Uiso 1 1 calc R U . . .
C50 C 0.5050(5) 0.5867(5) 0.6741(4) 0.0248(18) Uani 1 1 d . . . . .
C51 C 0.5491(6) 0.5453(5) 0.6286(5) 0.030(2) Uani 1 1 d . . . . .
H36 H 0.5970 0.5652 0.6123 0.036 Uiso 1 1 calc R U . . .
C52 C 0.5211(6) 0.4739(6) 0.6075(5) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.5519 0.4433 0.5792 0.041 Uiso 1 1 calc R U . . .
C53 C 0.4503(6) 0.4488(5) 0.6276(4) 0.030(2) Uani 1 1 d . . . . .
H38 H 0.4298 0.4020 0.6115 0.036 Uiso 1 1 calc R U . . .
C54 C 0.4063(5) 0.4926(6) 0.6730(4) 0.029(2) Uani 1 1 d . . . . .
C55 C 0.3275(6) 0.4779(5) 0.6944(4) 0.028(2) Uani 1 1 d . . . . .
C56 C 0.2776(5) 0.4227(5) 0.6678(5) 0.028(2) Uani 1 1 d . . . . .
H39 H 0.2977 0.3882 0.6363 0.034 Uiso 1 1 calc R U . . .
C57 C 0.1996(6) 0.4171(5) 0.6861(5) 0.032(2) Uani 1 1 d . . . . .
H40 H 0.1662 0.3794 0.6678 0.038 Uiso 1 1 calc R U . . .
C58 C 0.1713(5) 0.4697(6) 0.7331(5) 0.030(2) Uani 1 1 d . . . . .
C59 C 0.2201(5) 0.5234(5) 0.7614(5) 0.028(2) Uani 1 1 d . . . . .
H41 H 0.2008 0.5563 0.7945 0.034 Uiso 1 1 calc R U . . .
C60 C 0.2971(6) 0.5286(5) 0.7411(4) 0.0266(19) Uani 1 1 d . . . . .
C61 C -0.0341(6) 0.7569(7) 0.7573(7) 0.053(3) Uani 1 1 d . . . . .
H42 H -0.0224 0.7780 0.7143 0.063 Uiso 1 1 calc R U . . .
H43 H -0.0565 0.7971 0.7848 0.063 Uiso 1 1 calc R U . . .
H44 H -0.0717 0.7149 0.7531 0.063 Uiso 1 1 calc R U . . .
C62 C 0.0601(6) 0.5112(7) 0.7936(5) 0.040(3) Uani 1 1 d . . . . .
H45 H 0.0937 0.5133 0.8322 0.048 Uiso 1 1 calc R U . . .
H46 H 0.0079 0.4929 0.8059 0.048 Uiso 1 1 calc R U . . .
H47 H 0.0558 0.5624 0.7747 0.048 Uiso 1 1 calc R U . . .
C63 C 0.5024(6) 0.6821(6) 0.8595(5) 0.032(2) Uani 1 1 d . . . . .
C64 C 0.5832(6) 0.6870(6) 0.8929(6) 0.041(3) Uani 1 1 d . . . . .
H48 H 0.6171 0.7221 0.8686 0.049 Uiso 1 1 calc R U . . .
H49 H 0.6072 0.6361 0.8940 0.049 Uiso 1 1 calc R U . . .
H50 H 0.5767 0.7060 0.9373 0.049 Uiso 1 1 calc R U . . .
C65 C 0.9050(10) 0.7745(16) 0.9812(8) 0.117(8) Uani 1 1 d . . . . .
H51 H 0.9247 0.7214 0.9783 0.140 Uiso 1 1 calc R U . . .
H52 H 0.9029 0.7893 1.0275 0.140 Uiso 1 1 calc R U . . .
C66 C 0.8186(13) 0.5810(13) 0.8629(9) 0.119(8) Uani 1 1 d . . . . .
H53 H 0.7836 0.5854 0.9011 0.143 Uiso 1 1 calc R U . . .
H54 H 0.8175 0.5271 0.8483 0.143 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.980(10) . ?
Pd1 N1 2.048(8) . ?
Pd1 O3 2.144(7) . ?
Pd1 Cl1 2.361(3) . ?
Pd1 Pd2 2.955(2) . ?
Pd2 C28 1.978(10) . ?
Pd2 N2 2.051(8) . ?
Pd2 O4 2.168(7) . ?
Pd2 Cl1 2.370(3) . ?
Pd3 C33 1.966(10) . ?
Pd3 N3 2.027(8) . ?
Pd3 O5 2.135(7) . ?
Pd3 Cl2 2.376(3) . ?
Pd3 Pd4 2.9340(19) . ?
Pd4 C60 1.977(10) . ?
Pd4 N4 2.042(7) . ?
Pd4 O6 2.163(6) . ?
Pd4 Cl2 2.354(2) . ?
Cl3 C65 1.739(18) . ?
Cl4 C65 1.85(2) . ?
Cl5 C66 1.710(18) . ?
Cl6 C66 1.734(18) . ?
O1 C3 1.389(13) . ?
O1 C29 1.439(14) . ?
O2 C26 1.361(13) . ?
O2 C30 1.393(14) . ?
O3 C31 1.255(12) . ?
O4 C31 1.262(12) . ?
O5 C63 1.257(12) . ?
O6 C63 1.228(12) . ?
O7 C35 1.334(12) . ?
O7 C61 1.419(13) . ?
O8 C58 1.378(11) . ?
O8 C62 1.408(12) . ?
N1 C11 1.345(12) . ?
N1 C7 1.375(12) . ?
N2 C18 1.357(13) . ?
N2 C22 1.365(12) . ?
N3 C43 1.348(13) . ?
N3 C39 1.366(12) . ?
N4 C50 1.338(11) . ?
N4 C54 1.357(12) . ?
C1 C2 1.374(13) . ?
C1 C6 1.407(14) . ?
C2 C3 1.395(15) . ?
C2 H1 0.9500 . ?
C3 C4 1.408(16) . ?
C4 C5 1.346(15) . ?
C4 H2 0.9500 . ?
C5 C6 1.408(15) . ?
C5 H3 0.9500 . ?
C6 C7 1.455(14) . ?
C7 C8 1.385(13) . ?
C8 C9 1.378(14) . ?
C8 H4 0.9500 . ?
C9 C10 1.386(14) . ?
C9 H5 0.9500 . ?
C10 C11 1.389(14) . ?
C10 H6 0.9500 . ?
C11 C12 1.517(13) . ?
C12 C13 1.362(14) . ?
C12 C17 1.388(12) . ?
C13 C14 1.372(15) . ?
C13 H7 0.9500 . ?
C14 C15 1.416(15) . ?
C14 H8 0.9500 . ?
C15 C16 1.392(14) . ?
C15 H9 0.9500 . ?
C16 C17 1.382(12) . ?
C16 C18 1.496(14) . ?
C17 H10 0.9500 . ?
C18 C19 1.385(13) . ?
C19 C20 1.386(14) . ?
C19 H11 0.9500 . ?
C20 C21 1.388(15) . ?
C20 H12 0.9500 . ?
C21 C22 1.392(13) . ?
C21 H13 0.9500 . ?
C22 C23 1.442(14) . ?
C23 C28 1.398(13) . ?
C23 C24 1.417(13) . ?
C24 C25 1.417(15) . ?
C24 H14 0.9500 . ?
C25 C26 1.352(16) . ?
C25 H15 0.9500 . ?
C26 C27 1.394(14) . ?
C27 C28 1.360(15) . ?
C27 H16 0.9500 . ?
C29 H17 0.9800 . ?
C29 H18 0.9800 . ?
C29 H19 0.9800 . ?
C30 H20 0.9800 . ?
C30 H21 0.9800 . ?
C30 H22 0.9800 . ?
C31 C32 1.482(15) . ?
C32 H23 0.9800 . ?
C32 H24 0.9800 . ?
C32 H25 0.9800 . ?
C33 C34 1.392(13) . ?
C33 C38 1.423(13) . ?
C34 C35 1.402(13) . ?
C34 H26 0.9500 . ?
C35 C36 1.389(14) . ?
C36 C37 1.373(14) . ?
C36 H27 0.9500 . ?
C37 C38 1.404(13) . ?
C37 H28 0.9500 . ?
C38 C39 1.462(13) . ?
C39 C40 1.404(13) . ?
C40 C41 1.342(14) . ?
C40 H29 0.9500 . ?
C41 C42 1.370(15) . ?
C41 H30 0.9500 . ?
C42 C43 1.420(13) . ?
C42 H31 0.9500 . ?
C43 C44 1.485(14) . ?
C44 C49 1.376(13) . ?
C44 C45 1.397(13) . ?
C45 C46 1.390(15) . ?
C45 H32 0.9500 . ?
C46 C47 1.390(14) . ?
C46 H33 0.9500 . ?
C47 C48 1.383(13) . ?
C47 H34 0.9500 . ?
C48 C49 1.410(13) . ?
C48 C50 1.498(13) . ?
C49 H35 0.9500 . ?
C50 C51 1.402(13) . ?
C51 C52 1.406(14) . ?
C51 H36 0.9500 . ?
C52 C53 1.351(14) . ?
C52 H37 0.9500 . ?
C53 C54 1.422(13) . ?
C53 H38 0.9500 . ?
C54 C55 1.438(13) . ?
C55 C56 1.400(12) . ?
C55 C60 1.407(13) . ?
C56 C57 1.387(13) . ?
C56 H39 0.9500 . ?
C57 C58 1.420(14) . ?
C57 H40 0.9500 . ?
C58 C59 1.384(13) . ?
C59 C60 1.383(13) . ?
C59 H41 0.9500 . ?
C61 H42 0.9800 . ?
C61 H43 0.9800 . ?
C61 H44 0.9800 . ?
C62 H45 0.9800 . ?
C62 H46 0.9800 . ?
C62 H47 0.9800 . ?
C63 C64 1.543(14) . ?
C64 H48 0.9800 . ?
C64 H49 0.9800 . ?
C64 H50 0.9800 . ?
C65 H51 0.9900 . ?
C65 H52 0.9900 . ?
C66 H53 0.9900 . ?
C66 H54 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 N1 81.9(4) . . ?
C1 Pd1 O3 163.5(3) . . ?
N1 Pd1 O3 92.9(3) . . ?
C1 Pd1 Cl1 97.1(3) . . ?
N1 Pd1 Cl1 175.1(2) . . ?
O3 Pd1 Cl1 89.3(2) . . ?
C1 Pd1 Pd2 115.8(3) . . ?
N1 Pd1 Pd2 124.7(2) . . ?
O3 Pd1 Pd2 80.01(19) . . ?
Cl1 Pd1 Pd2 51.48(6) . . ?
C28 Pd2 N2 82.0(4) . . ?
C28 Pd2 O4 157.7(3) . . ?
N2 Pd2 O4 96.3(3) . . ?
C28 Pd2 Cl1 95.7(3) . . ?
N2 Pd2 Cl1 169.5(2) . . ?
O4 Pd2 Cl1 89.7(2) . . ?
C28 Pd2 Pd1 119.1(3) . . ?
N2 Pd2 Pd1 121.2(2) . . ?
O4 Pd2 Pd1 80.91(18) . . ?
Cl1 Pd2 Pd1 51.21(7) . . ?
C33 Pd3 N3 80.8(4) . . ?
C33 Pd3 O5 163.4(3) . . ?
N3 Pd3 O5 93.5(3) . . ?
C33 Pd3 Cl2 97.3(3) . . ?
N3 Pd3 Cl2 174.6(2) . . ?
O5 Pd3 Cl2 89.6(2) . . ?
C33 Pd3 Pd4 113.4(3) . . ?
N3 Pd3 Pd4 124.7(2) . . ?
O5 Pd3 Pd4 82.62(18) . . ?
Cl2 Pd3 Pd4 51.34(7) . . ?
C60 Pd4 N4 81.4(3) . . ?
C60 Pd4 O6 163.0(3) . . ?
N4 Pd4 O6 94.2(3) . . ?
C60 Pd4 Cl2 96.6(3) . . ?
N4 Pd4 Cl2 175.5(2) . . ?
O6 Pd4 Cl2 88.89(18) . . ?
C60 Pd4 Pd3 117.6(3) . . ?
N4 Pd4 Pd3 125.5(2) . . ?
O6 Pd4 Pd3 78.36(18) . . ?
Cl2 Pd4 Pd3 51.99(6) . . ?
Pd1 Cl1 Pd2 77.31(9) . . ?
Pd4 Cl2 Pd3 76.67(8) . . ?
C3 O1 C29 117.3(10) . . ?
C26 O2 C30 118.6(9) . . ?
C31 O3 Pd1 127.8(7) . . ?
C31 O4 Pd2 125.2(7) . . ?
C63 O5 Pd3 123.4(6) . . ?
C63 O6 Pd4 128.2(7) . . ?
C35 O7 C61 117.2(8) . . ?
C58 O8 C62 117.7(8) . . ?
C11 N1 C7 120.5(8) . . ?
C11 N1 Pd1 127.3(7) . . ?
C7 N1 Pd1 111.7(6) . . ?
C18 N2 C22 120.9(8) . . ?
C18 N2 Pd2 126.0(6) . . ?
C22 N2 Pd2 113.0(6) . . ?
C43 N3 C39 119.9(9) . . ?
C43 N3 Pd3 127.0(7) . . ?
C39 N3 Pd3 113.0(6) . . ?
C50 N4 C54 121.8(8) . . ?
C50 N4 Pd4 126.7(6) . . ?
C54 N4 Pd4 110.7(6) . . ?
C2 C1 C6 119.2(10) . . ?
C2 C1 Pd1 128.8(8) . . ?
C6 C1 Pd1 111.7(7) . . ?
C1 C2 C3 120.9(10) . . ?
C1 C2 H1 119.5 . . ?
C3 C2 H1 119.5 . . ?
O1 C3 C2 116.7(10) . . ?
O1 C3 C4 123.5(10) . . ?
C2 C3 C4 119.8(10) . . ?
C5 C4 C3 119.2(11) . . ?
C5 C4 H2 120.4 . . ?
C3 C4 H2 120.4 . . ?
C4 C5 C6 121.9(11) . . ?
C4 C5 H3 119.1 . . ?
C6 C5 H3 119.1 . . ?
C1 C6 C5 119.0(10) . . ?
C1 C6 C7 116.8(10) . . ?
C5 C6 C7 124.1(10) . . ?
N1 C7 C8 118.9(9) . . ?
N1 C7 C6 113.5(9) . . ?
C8 C7 C6 127.6(9) . . ?
C9 C8 C7 120.3(10) . . ?
C9 C8 H4 119.9 . . ?
C7 C8 H4 119.9 . . ?
C8 C9 C10 120.0(9) . . ?
C8 C9 H5 120.0 . . ?
C10 C9 H5 120.0 . . ?
C9 C10 C11 118.3(9) . . ?
C9 C10 H6 120.9 . . ?
C11 C10 H6 120.9 . . ?
N1 C11 C10 121.2(9) . . ?
N1 C11 C12 118.0(9) . . ?
C10 C11 C12 120.6(9) . . ?
C13 C12 C17 120.4(9) . . ?
C13 C12 C11 121.8(9) . . ?
C17 C12 C11 117.5(8) . . ?
C12 C13 C14 120.8(10) . . ?
C12 C13 H7 119.6 . . ?
C14 C13 H7 119.6 . . ?
C13 C14 C15 119.5(10) . . ?
C13 C14 H8 120.2 . . ?
C15 C14 H8 120.2 . . ?
C16 C15 C14 119.1(10) . . ?
C16 C15 H9 120.4 . . ?
C14 C15 H9 120.4 . . ?
C17 C16 C15 119.8(10) . . ?
C17 C16 C18 119.1(9) . . ?
C15 C16 C18 120.8(9) . . ?
C16 C17 C12 120.1(9) . . ?
C16 C17 H10 119.9 . . ?
C12 C17 H10 119.9 . . ?
N2 C18 C19 120.6(9) . . ?
N2 C18 C16 119.9(9) . . ?
C19 C18 C16 119.1(9) . . ?
C18 C19 C20 118.6(10) . . ?
C18 C19 H11 120.7 . . ?
C20 C19 H11 120.7 . . ?
C19 C20 C21 120.9(9) . . ?
C19 C20 H12 119.5 . . ?
C21 C20 H12 119.6 . . ?
C20 C21 C22 118.5(10) . . ?
C20 C21 H13 120.7 . . ?
C22 C21 H13 120.7 . . ?
N2 C22 C21 120.1(9) . . ?
N2 C22 C23 113.4(8) . . ?
C21 C22 C23 126.5(10) . . ?
C28 C23 C24 117.9(9) . . ?
C28 C23 C22 118.1(9) . . ?
C24 C23 C22 124.0(9) . . ?
C23 C24 C25 121.1(10) . . ?
C23 C24 H14 119.5 . . ?
C25 C24 H14 119.5 . . ?
C26 C25 C24 118.8(10) . . ?
C26 C25 H15 120.6 . . ?
C24 C25 H15 120.6 . . ?
C25 C26 O2 124.4(9) . . ?
C25 C26 C27 119.9(10) . . ?
O2 C26 C27 115.6(10) . . ?
C28 C27 C26 122.7(10) . . ?
C28 C27 H16 118.6 . . ?
C26 C27 H16 118.6 . . ?
C27 C28 C23 119.3(9) . . ?
C27 C28 Pd2 128.6(8) . . ?
C23 C28 Pd2 111.0(7) . . ?
O1 C29 H17 109.5 . . ?
O1 C29 H18 109.5 . . ?
H17 C29 H18 109.5 . . ?
O1 C29 H19 109.5 . . ?
H17 C29 H19 109.5 . . ?
H18 C29 H19 109.5 . . ?
O2 C30 H20 109.5 . . ?
O2 C30 H21 109.5 . . ?
H20 C30 H21 109.5 . . ?
O2 C30 H22 109.5 . . ?
H20 C30 H22 109.5 . . ?
H21 C30 H22 109.5 . . ?
O3 C31 O4 125.7(10) . . ?
O3 C31 C32 117.2(10) . . ?
O4 C31 C32 117.1(10) . . ?
C31 C32 H23 109.5 . . ?
C31 C32 H24 109.5 . . ?
H23 C32 H24 109.5 . . ?
C31 C32 H25 109.5 . . ?
H23 C32 H25 109.5 . . ?
H24 C32 H25 109.5 . . ?
C34 C33 C38 119.2(9) . . ?
C34 C33 Pd3 129.0(7) . . ?
C38 C33 Pd3 111.4(7) . . ?
C33 C34 C35 120.7(9) . . ?
C33 C34 H26 119.6 . . ?
C35 C34 H26 119.6 . . ?
O7 C35 C36 125.8(9) . . ?
O7 C35 C34 115.0(9) . . ?
C36 C35 C34 119.2(9) . . ?
C37 C36 C35 121.0(9) . . ?
C37 C36 H27 119.5 . . ?
C35 C36 H27 119.5 . . ?
C36 C37 C38 120.5(9) . . ?
C36 C37 H28 119.7 . . ?
C38 C37 H28 119.7 . . ?
C37 C38 C33 119.1(9) . . ?
C37 C38 C39 124.7(8) . . ?
C33 C38 C39 115.4(9) . . ?
N3 C39 C40 120.5(9) . . ?
N3 C39 C38 112.2(8) . . ?
C40 C39 C38 126.8(9) . . ?
C41 C40 C39 119.6(10) . . ?
C41 C40 H29 120.2 . . ?
C39 C40 H29 120.2 . . ?
C40 C41 C42 120.0(9) . . ?
C40 C41 H30 120.0 . . ?
C42 C41 H30 120.0 . . ?
C41 C42 C43 120.1(10) . . ?
C41 C42 H31 119.9 . . ?
C43 C42 H31 119.9 . . ?
N3 C43 C42 119.0(10) . . ?
N3 C43 C44 119.3(9) . . ?
C42 C43 C44 121.4(9) . . ?
C49 C44 C45 119.1(9) . . ?
C49 C44 C43 121.3(9) . . ?
C45 C44 C43 119.6(9) . . ?
C46 C45 C44 119.4(9) . . ?
C46 C45 H32 120.3 . . ?
C44 C45 H32 120.3 . . ?
C47 C46 C45 121.5(9) . . ?
C47 C46 H33 119.2 . . ?
C45 C46 H33 119.2 . . ?
C48 C47 C46 119.4(9) . . ?
C48 C47 H34 120.3 . . ?
C46 C47 H34 120.3 . . ?
C47 C48 C49 118.9(9) . . ?
C47 C48 C50 120.1(9) . . ?
C49 C48 C50 120.9(8) . . ?
C44 C49 C48 121.7(9) . . ?
C44 C49 H35 119.1 . . ?
C48 C49 H35 119.1 . . ?
N4 C50 C51 120.0(8) . . ?
N4 C50 C48 120.0(8) . . ?
C51 C50 C48 120.0(8) . . ?
C50 C51 C52 118.9(9) . . ?
C50 C51 H36 120.6 . . ?
C52 C51 H36 120.6 . . ?
C53 C52 C51 119.8(9) . . ?
C53 C52 H37 120.1 . . ?
C51 C52 H37 120.1 . . ?
C52 C53 C54 119.9(9) . . ?
C52 C53 H38 120.0 . . ?
C54 C53 H38 120.0 . . ?
N4 C54 C53 118.8(9) . . ?
N4 C54 C55 114.3(8) . . ?
C53 C54 C55 126.8(9) . . ?
C56 C55 C60 118.6(9) . . ?
C56 C55 C54 124.8(9) . . ?
C60 C55 C54 116.2(8) . . ?
C57 C56 C55 121.7(9) . . ?
C57 C56 H39 119.1 . . ?
C55 C56 H39 119.1 . . ?
C56 C57 C58 117.8(9) . . ?
C56 C57 H40 121.1 . . ?
C58 C57 H40 121.1 . . ?
O8 C58 C59 124.5(9) . . ?
O8 C58 C57 114.0(8) . . ?
C59 C58 C57 121.6(9) . . ?
C60 C59 C58 119.2(9) . . ?
C60 C59 H41 120.4 . . ?
C58 C59 H41 120.4 . . ?
C59 C60 C55 121.1(9) . . ?
C59 C60 Pd4 127.4(7) . . ?
C55 C60 Pd4 110.5(7) . . ?
O7 C61 H42 109.5 . . ?
O7 C61 H43 109.5 . . ?
H42 C61 H43 109.5 . . ?
O7 C61 H44 109.5 . . ?
H42 C61 H44 109.5 . . ?
H43 C61 H44 109.5 . . ?
O8 C62 H45 109.5 . . ?
O8 C62 H46 109.5 . . ?
H45 C62 H46 109.5 . . ?
O8 C62 H47 109.5 . . ?
H45 C62 H47 109.5 . . ?
H46 C62 H47 109.5 . . ?
O6 C63 O5 127.1(10) . . ?
O6 C63 C64 115.8(9) . . ?
O5 C63 C64 116.9(9) . . ?
C63 C64 H48 109.5 . . ?
C63 C64 H49 109.5 . . ?
H48 C64 H49 109.5 . . ?
C63 C64 H50 109.5 . . ?
H48 C64 H50 109.5 . . ?
H49 C64 H50 109.5 . . ?
Cl3 C65 Cl4 108.1(11) . . ?
Cl3 C65 H51 110.1 . . ?
Cl4 C65 H51 110.1 . . ?
Cl3 C65 H52 110.1 . . ?
Cl4 C65 H52 110.1 . . ?
H51 C65 H52 108.4 . . ?
Cl5 C66 Cl6 113.6(11) . . ?
Cl5 C66 H53 108.8 . . ?
Cl6 C66 H53 108.8 . . ?
Cl5 C66 H54 108.8 . . ?
Cl6 C66 H54 108.8 . . ?
H53 C66 H54 107.7 . . ?

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
C6 C1 C2 C3 0.4(15) . . . . ?
Pd1 C1 C2 C3 173.5(7) . . . . ?
C29 O1 C3 C2 178.0(10) . . . . ?
C29 O1 C3 C4 -3.3(15) . . . . ?
C1 C2 C3 O1 179.2(9) . . . . ?
C1 C2 C3 C4 0.5(15) . . . . ?
O1 C3 C4 C5 179.4(10) . . . . ?
C2 C3 C4 C5 -2.0(16) . . . . ?
C3 C4 C5 C6 2.7(17) . . . . ?
C2 C1 C6 C5 0.3(14) . . . . ?
Pd1 C1 C6 C5 -174.0(7) . . . . ?
C2 C1 C6 C7 -175.3(9) . . . . ?
Pd1 C1 C6 C7 10.5(11) . . . . ?
C4 C5 C6 C1 -1.8(16) . . . . ?
C4 C5 C6 C7 173.3(10) . . . . ?
C11 N1 C7 C8 -10.3(13) . . . . ?
Pd1 N1 C7 C8 162.7(7) . . . . ?
C11 N1 C7 C6 168.4(8) . . . . ?
Pd1 N1 C7 C6 -18.6(9) . . . . ?
C1 C6 C7 N1 5.8(12) . . . . ?
C5 C6 C7 N1 -169.5(9) . . . . ?
C1 C6 C7 C8 -175.7(9) . . . . ?
C5 C6 C7 C8 9.0(16) . . . . ?
N1 C7 C8 C9 3.2(14) . . . . ?
C6 C7 C8 C9 -175.2(9) . . . . ?
C7 C8 C9 C10 4.2(15) . . . . ?
C8 C9 C10 C11 -4.7(15) . . . . ?
C7 N1 C11 C10 10.0(14) . . . . ?
Pd1 N1 C11 C10 -161.8(7) . . . . ?
C7 N1 C11 C12 -165.2(8) . . . . ?
Pd1 N1 C11 C12 23.0(12) . . . . ?
C9 C10 C11 N1 -2.4(15) . . . . ?
C9 C10 C11 C12 172.7(9) . . . . ?
N1 C11 C12 C13 -147.6(10) . . . . ?
C10 C11 C12 C13 37.1(14) . . . . ?
N1 C11 C12 C17 38.5(13) . . . . ?
C10 C11 C12 C17 -136.7(10) . . . . ?
C17 C12 C13 C14 -4.0(15) . . . . ?
C11 C12 C13 C14 -177.7(9) . . . . ?
C12 C13 C14 C15 4.7(16) . . . . ?
C13 C14 C15 C16 -4.8(16) . . . . ?
C14 C15 C16 C17 4.2(15) . . . . ?
C14 C15 C16 C18 177.3(9) . . . . ?
C15 C16 C17 C12 -3.6(14) . . . . ?
C18 C16 C17 C12 -176.7(8) . . . . ?
C13 C12 C17 C16 3.4(14) . . . . ?
C11 C12 C17 C16 177.4(8) . . . . ?
C22 N2 C18 C19 -6.0(13) . . . . ?
Pd2 N2 C18 C19 170.5(6) . . . . ?
C22 N2 C18 C16 166.4(8) . . . . ?
Pd2 N2 C18 C16 -17.0(12) . . . . ?
C17 C16 C18 N2 -45.4(12) . . . . ?
C15 C16 C18 N2 141.5(9) . . . . ?
C17 C16 C18 C19 127.2(10) . . . . ?
C15 C16 C18 C19 -45.9(13) . . . . ?
N2 C18 C19 C20 2.9(13) . . . . ?
C16 C18 C19 C20 -169.6(9) . . . . ?
C18 C19 C20 C21 2.5(14) . . . . ?
C19 C20 C21 C22 -4.9(15) . . . . ?
C18 N2 C22 C21 3.6(13) . . . . ?
Pd2 N2 C22 C21 -173.4(7) . . . . ?
C18 N2 C22 C23 -176.8(8) . . . . ?
Pd2 N2 C22 C23 6.3(9) . . . . ?
C20 C21 C22 N2 1.8(14) . . . . ?
C20 C21 C22 C23 -177.8(9) . . . . ?
N2 C22 C23 C28 5.9(12) . . . . ?
C21 C22 C23 C28 -174.5(9) . . . . ?
N2 C22 C23 C24 -172.9(9) . . . . ?
C21 C22 C23 C24 6.7(15) . . . . ?
C28 C23 C24 C25 4.0(15) . . . . ?
C22 C23 C24 C25 -177.2(9) . . . . ?
C23 C24 C25 C26 -1.5(15) . . . . ?
C24 C25 C26 O2 176.8(10) . . . . ?
C24 C25 C26 C27 0.7(16) . . . . ?
C30 O2 C26 C25 -4.7(16) . . . . ?
C30 O2 C26 C27 171.6(10) . . . . ?
C25 C26 C27 C28 -2.7(17) . . . . ?
O2 C26 C27 C28 -179.1(10) . . . . ?
C26 C27 C28 C23 5.3(16) . . . . ?
C26 C27 C28 Pd2 -162.1(8) . . . . ?
C24 C23 C28 C27 -5.8(14) . . . . ?
C22 C23 C28 C27 175.3(9) . . . . ?
C24 C23 C28 Pd2 163.7(7) . . . . ?
C22 C23 C28 Pd2 -15.2(11) . . . . ?
Pd1 O3 C31 O4 7.4(16) . . . . ?
Pd1 O3 C31 C32 -171.2(8) . . . . ?
Pd2 O4 C31 O3 -6.8(15) . . . . ?
Pd2 O4 C31 C32 171.7(8) . . . . ?
C38 C33 C34 C35 2.4(15) . . . . ?
Pd3 C33 C34 C35 173.6(8) . . . . ?
C61 O7 C35 C36 14.9(17) . . . . ?
C61 O7 C35 C34 -165.1(10) . . . . ?
C33 C34 C35 O7 175.2(9) . . . . ?
C33 C34 C35 C36 -4.8(15) . . . . ?
O7 C35 C36 C37 -175.9(10) . . . . ?
C34 C35 C36 C37 4.1(16) . . . . ?
C35 C36 C37 C38 -1.1(16) . . . . ?
C36 C37 C38 C33 -1.3(15) . . . . ?
C36 C37 C38 C39 167.8(10) . . . . ?
C34 C33 C38 C37 0.7(15) . . . . ?
Pd3 C33 C38 C37 -172.0(7) . . . . ?
C34 C33 C38 C39 -169.5(9) . . . . ?
Pd3 C33 C38 C39 17.8(11) . . . . ?
C43 N3 C39 C40 -9.5(14) . . . . ?
Pd3 N3 C39 C40 167.3(7) . . . . ?
C43 N3 C39 C38 163.0(9) . . . . ?
Pd3 N3 C39 C38 -20.2(10) . . . . ?
C37 C38 C39 N3 -167.7(9) . . . . ?
C33 C38 C39 N3 1.8(13) . . . . ?
C37 C38 C39 C40 4.2(17) . . . . ?
C33 C38 C39 C40 173.7(10) . . . . ?
N3 C39 C40 C41 3.0(15) . . . . ?
C38 C39 C40 C41 -168.4(10) . . . . ?
C39 C40 C41 C42 4.4(15) . . . . ?
C40 C41 C42 C43 -5.2(16) . . . . ?
C39 N3 C43 C42 8.5(14) . . . . ?
Pd3 N3 C43 C42 -167.9(7) . . . . ?
C39 N3 C43 C44 -165.7(8) . . . . ?
Pd3 N3 C43 C44 17.9(13) . . . . ?
C41 C42 C43 N3 -1.2(15) . . . . ?
C41 C42 C43 C44 172.9(9) . . . . ?
N3 C43 C44 C49 39.8(13) . . . . ?
C42 C43 C44 C49 -134.3(10) . . . . ?
N3 C43 C44 C45 -144.1(9) . . . . ?
C42 C43 C44 C45 41.8(13) . . . . ?
C49 C44 C45 C46 -0.9(14) . . . . ?
C43 C44 C45 C46 -177.1(9) . . . . ?
C44 C45 C46 C47 0.5(15) . . . . ?
C45 C46 C47 C48 0.2(15) . . . . ?
C46 C47 C48 C49 -0.6(13) . . . . ?
C46 C47 C48 C50 179.8(8) . . . . ?
C45 C44 C49 C48 0.6(13) . . . . ?
C43 C44 C49 C48 176.6(8) . . . . ?
C47 C48 C49 C44 0.2(14) . . . . ?
C50 C48 C49 C44 179.7(8) . . . . ?
C54 N4 C50 C51 -8.3(13) . . . . ?
Pd4 N4 C50 C51 160.7(7) . . . . ?
C54 N4 C50 C48 170.5(8) . . . . ?
Pd4 N4 C50 C48 -20.6(12) . . . . ?
C47 C48 C50 N4 144.4(9) . . . . ?
C49 C48 C50 N4 -35.2(13) . . . . ?
C47 C48 C50 C51 -36.8(13) . . . . ?
C49 C48 C50 C51 143.6(9) . . . . ?
N4 C50 C51 C52 1.3(14) . . . . ?
C48 C50 C51 C52 -177.5(9) . . . . ?
C50 C51 C52 C53 4.6(15) . . . . ?
C51 C52 C53 C54 -3.7(15) . . . . ?
C50 N4 C54 C53 9.2(13) . . . . ?
Pd4 N4 C54 C53 -161.3(7) . . . . ?
C50 N4 C54 C55 -167.9(8) . . . . ?
Pd4 N4 C54 C55 21.5(9) . . . . ?
C52 C53 C54 N4 -3.1(14) . . . . ?
C52 C53 C54 C55 173.6(9) . . . . ?
N4 C54 C55 C56 168.5(9) . . . . ?
C53 C54 C55 C56 -8.3(15) . . . . ?
N4 C54 C55 C60 -4.6(12) . . . . ?
C53 C54 C55 C60 178.5(9) . . . . ?
C60 C55 C56 C57 0.1(14) . . . . ?
C54 C55 C56 C57 -172.9(9) . . . . ?
C55 C56 C57 C58 0.2(14) . . . . ?
C62 O8 C58 C59 1.6(14) . . . . ?
C62 O8 C58 C57 -179.5(9) . . . . ?
C56 C57 C58 O8 179.1(9) . . . . ?
C56 C57 C58 C59 -2.0(14) . . . . ?
O8 C58 C59 C60 -177.8(9) . . . . ?
C57 C58 C59 C60 3.4(14) . . . . ?
C58 C59 C60 C55 -3.1(14) . . . . ?
C58 C59 C60 Pd4 -170.9(7) . . . . ?
C56 C55 C60 C59 1.4(13) . . . . ?
C54 C55 C60 C59 175.0(8) . . . . ?
C56 C55 C60 Pd4 171.1(7) . . . . ?
C54 C55 C60 Pd4 -15.3(10) . . . . ?
Pd4 O6 C63 O5 -6.6(14) . . . . ?
Pd4 O6 C63 C64 176.9(6) . . . . ?
Pd3 O5 C63 O6 2.5(14) . . . . ?
Pd3 O5 C63 C64 179.0(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
####################################################################### 
# 
# 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_Pd227
_database_code_depnum_ccdc_archive 'CCDC 1954908'
loop_
_audit_author_name
_audit_author_address
'Shigeki KUWATA'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C39 H37 Cl N2 O6.75 Pd2'
_chemical_formula_moiety         'C36 H31 Cl N2 O6 Pd2, 0.75(C4 H8 O)'
_chemical_formula_weight         889.98
_chemical_melting_point          ?

# start Validation Reply Form
_vrf_PLAT973_Pd227               
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd2       3.03 eA-3  
Check Calcd Positive Resid. Density on       Pd1       2.75 eA-3  
Check Calcd Positive Resid. Density on       Pd3       2.61 eA-3  
Check Calcd Positive Resid. Density on       Pd4       2.52 eA-3  
RESPONSE: These electron densities would be due to the quality of 
the diffraction data. The Pd1-Pd4 atom occupancies was confirmed from 
the synthetic scheme, and no disorder was possible for the positions.
;
# end Validation Reply Form

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.641(3)
_cell_length_b                   13.964(3)
_cell_length_c                   21.656(5)
_cell_angle_alpha                73.184(11)
_cell_angle_beta                 76.622(12)
_cell_angle_gamma                74.112(12)
_cell_volume                     3470.9(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11396
_cell_measurement_theta_min      7.00
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792.00
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_T_max  0.966

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            42773
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             15761
_reflns_number_gt                8029
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1315
_refine_ls_number_restraints     49
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15761
_refine_ls_number_parameters     949
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0489P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.49
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.37615(4) 0.85072(3) 0.02890(2) 0.02346(12) Uani 1 1 d . . . . .
Pd2 Pd 0.30061(4) 0.65528(3) 0.07798(2) 0.02226(12) Uani 1 1 d . . . . .
Pd3 Pd 0.08913(4) 0.14635(4) 0.38689(2) 0.03732(15) Uani 1 1 d . . . . .
Pd4 Pd 0.16808(4) 0.21298(3) 0.24575(2) 0.02500(12) Uani 1 1 d . . . . .
Cl1 Cl 0.20803(11) 0.81509(10) 0.01863(7) 0.0251(3) Uani 1 1 d . . . . .
Cl2 Cl 0.20865(13) 0.04693(12) 0.31559(8) 0.0369(4) Uani 1 1 d . . . . .
O1 O 0.3801(3) 0.9375(3) -0.2342(2) 0.0321(10) Uani 1 1 d . . . . .
O2 O 0.3340(3) 0.8160(3) -0.3026(2) 0.0368(11) Uani 1 1 d . . . . .
O3 O 0.2670(3) 0.6270(3) -0.2733(2) 0.0369(11) Uani 1 1 d . . . . .
O4 O 0.2198(3) 0.5786(3) -0.13347(19) 0.0303(10) Uani 1 1 d . . . . .
O5 O 0.3056(3) 0.8589(3) 0.1293(2) 0.0304(10) Uani 1 1 d . . . . .
O6 O 0.2460(3) 0.7114(3) 0.16534(19) 0.0283(9) Uani 1 1 d . . . . .
O7 O -0.1013(6) -0.1561(5) 0.3986(4) 0.095(3) Uani 1 1 d . . . . .
O8 O -0.1874(7) -0.2524(7) 0.3336(4) 0.107(2) Uani 1 1 d D . . . .
O9 O -0.1396(4) -0.1743(4) 0.1900(3) 0.0531(14) Uani 1 1 d D . . . .
O10 O -0.0039(4) -0.0292(3) 0.1638(2) 0.0407(12) Uani 1 1 d . . . . .
O11 O 0.2260(4) 0.2051(4) 0.3905(2) 0.0475(13) Uani 1 1 d . . . . .
O12 O 0.2874(3) 0.2533(3) 0.2842(2) 0.0382(11) Uani 1 1 d . . . . .
O13 O 0.4554(6) -0.2110(5) 0.4136(3) 0.086(2) Uani 1 1 d . . . . .
N1 N 0.5371(4) 0.8548(3) 0.0331(2) 0.0244(11) Uani 1 1 d . . . . .
N2 N 0.3947(4) 0.5192(3) 0.1232(2) 0.0227(11) Uani 1 1 d . . . . .
N3 N -0.0258(5) 0.2407(5) 0.4396(3) 0.0432(15) Uani 1 1 d . . . . .
N4 N 0.1133(4) 0.3576(3) 0.1901(2) 0.0264(11) Uani 1 1 d . . . . .
C1 C 0.4351(5) 0.8841(4) -0.0655(3) 0.0271(14) Uani 1 1 d . . . . .
C2 C 0.3778(5) 0.8953(4) -0.1156(3) 0.0253(13) Uani 1 1 d . . . . .
H1 H 0.3060 0.8803 -0.1055 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4256(5) 0.9289(4) -0.1810(3) 0.0282(14) Uani 1 1 d . . . . .
C4 C 0.5315(5) 0.9524(4) -0.1960(3) 0.0289(14) Uani 1 1 d . . . . .
H2 H 0.5648 0.9738 -0.2403 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5859(5) 0.9444(4) -0.1469(3) 0.0315(15) Uani 1 1 d . . . . .
H3 H 0.6566 0.9618 -0.1571 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5387(5) 0.9106(4) -0.0808(3) 0.0255(13) Uani 1 1 d . . . . .
C7 C 0.5938(5) 0.8953(4) -0.0251(3) 0.0238(13) Uani 1 1 d . . . . .
C8 C 0.6985(5) 0.9168(4) -0.0297(3) 0.0297(14) Uani 1 1 d . . . . .
H4 H 0.7391 0.9447 -0.0707 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7395(5) 0.8958(4) 0.0274(3) 0.0317(15) Uani 1 1 d . . . . .
H5 H 0.8074 0.9137 0.0260 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6849(5) 0.8494(4) 0.0863(3) 0.0306(15) Uani 1 1 d . . . . .
H6 H 0.7155 0.8337 0.1251 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5839(5) 0.8257(4) 0.0883(3) 0.0262(14) Uani 1 1 d . . . . .
C12 C 0.5355(5) 0.7544(4) 0.1465(3) 0.0264(14) Uani 1 1 d . . . . .
C13 C 0.5328(5) 0.7581(4) 0.2105(3) 0.0321(15) Uani 1 1 d . . . . .
H7 H 0.5538 0.8133 0.2184 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4991(5) 0.6805(5) 0.2633(3) 0.0358(16) Uani 1 1 d . . . . .
H8 H 0.4961 0.6841 0.3069 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4706(5) 0.5996(5) 0.2522(3) 0.0323(15) Uani 1 1 d . . . . .
H9 H 0.4496 0.5463 0.2879 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4725(5) 0.5957(4) 0.1876(3) 0.0252(13) Uani 1 1 d . . . . .
C17 C 0.5033(4) 0.6746(4) 0.1365(3) 0.0205(12) Uani 1 1 d . . . . .
H10 H 0.5021 0.6734 0.0930 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4507(5) 0.5055(4) 0.1733(3) 0.0235(13) Uani 1 1 d . . . . .
C19 C 0.4994(5) 0.4063(4) 0.2052(3) 0.0279(14) Uani 1 1 d . . . . .
H11 H 0.5401 0.3961 0.2392 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4879(5) 0.3230(4) 0.1870(3) 0.0323(15) Uani 1 1 d . . . . .
H12 H 0.5161 0.2552 0.2105 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4351(5) 0.3388(4) 0.1346(3) 0.0275(14) Uani 1 1 d . . . . .
H13 H 0.4293 0.2821 0.1208 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3906(5) 0.4384(4) 0.1023(3) 0.0242(13) Uani 1 1 d . . . . .
C23 C 0.3418(4) 0.4676(4) 0.0420(3) 0.0245(13) Uani 1 1 d . . . . .
C24 C 0.3265(5) 0.3982(4) 0.0121(3) 0.0258(13) Uani 1 1 d . . . . .
H14 H 0.3458 0.3266 0.0311 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2829(5) 0.4336(4) -0.0456(3) 0.0270(13) Uani 1 1 d . . . . .
H15 H 0.2697 0.3859 -0.0650 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2586(5) 0.5366(4) -0.0752(3) 0.0267(13) Uani 1 1 d . . . . .
C27 C 0.2708(5) 0.6079(4) -0.0446(3) 0.0271(14) Uani 1 1 d . . . . .
H16 H 0.2519 0.6792 -0.0644 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3106(4) 0.5746(4) 0.0152(3) 0.0250(13) Uani 1 1 d . . . . .
C29 C 0.2735(5) 0.9151(5) -0.2244(3) 0.0377(16) Uani 1 1 d . . . . .
H17 H 0.2149 0.9716 -0.2104 0.045 Uiso 1 1 calc R U . . .
H18 H 0.2696 0.8513 -0.1898 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2548(5) 0.9024(5) -0.2871(3) 0.0386(17) Uani 1 1 d . . . . .
H19 H 0.1784 0.8925 -0.2821 0.046 Uiso 1 1 calc R U . . .
H20 H 0.2634 0.9644 -0.3226 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3091(6) 0.7784(6) -0.3500(3) 0.0466(19) Uani 1 1 d . . . . .
H21 H 0.3787 0.7372 -0.3699 0.056 Uiso 1 1 calc R U . . .
H22 H 0.2814 0.8372 -0.3851 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2244(6) 0.7137(5) -0.3239(3) 0.0443(18) Uani 1 1 d . . . . .
H23 H 0.1530 0.7544 -0.3054 0.053 Uiso 1 1 calc R U . . .
H24 H 0.2109 0.6894 -0.3594 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1845(5) 0.5750(5) -0.2358(3) 0.0344(15) Uani 1 1 d . . . . .
H25 H 0.1718 0.5300 -0.2600 0.041 Uiso 1 1 calc R U . . .
H26 H 0.1137 0.6250 -0.2273 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2211(5) 0.5108(5) -0.1712(3) 0.0301(14) Uani 1 1 d . . . . .
H27 H 0.1696 0.4649 -0.1477 0.036 Uiso 1 1 calc R U . . .
H28 H 0.2971 0.4679 -0.1794 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2614(5) 0.7945(4) 0.1719(3) 0.0248(13) Uani 1 1 d . . . . .
C36 C 0.2133(6) 0.8168(5) 0.2403(3) 0.0369(16) Uani 1 1 d . . . . .
H29 H 0.1317 0.8364 0.2456 0.044 Uiso 1 1 calc R U . . .
H30 H 0.2418 0.8729 0.2443 0.044 Uiso 1 1 calc R U . . .
H31 H 0.2359 0.7551 0.2743 0.044 Uiso 1 1 calc R U . . .
C37 C -0.0305(6) 0.0723(6) 0.4125(4) 0.046(2) Uani 1 1 d . . . . .
C38 C -0.0317(5) -0.0142(5) 0.3927(3) 0.0416(18) Uani 1 1 d . . . . .
H32 H 0.0222 -0.0346 0.3576 0.050 Uiso 1 1 calc R U . . .
C39 C -0.1137(6) -0.0707(6) 0.4255(4) 0.051(2) Uani 1 1 d . . . . .
C40 C -0.1922(6) -0.0407(6) 0.4774(4) 0.055(2) Uani 1 1 d . . . . .
H33 H -0.2474 -0.0790 0.4993 0.066 Uiso 1 1 calc R U . . .
C41 C -0.1899(6) 0.0431(7) 0.4968(4) 0.057(2) Uani 1 1 d . . . . .
H34 H -0.2433 0.0617 0.5326 0.069 Uiso 1 1 calc R U . . .
C42 C -0.1111(5) 0.1025(6) 0.4654(3) 0.049(2) Uani 1 1 d . . . . .
C43 C -0.1065(6) 0.1959(6) 0.4807(4) 0.050(2) Uani 1 1 d . . . . .
C44 C -0.1782(7) 0.2389(9) 0.5289(4) 0.079(3) Uani 1 1 d . . . . .
H35 H -0.2332 0.2055 0.5579 0.095 Uiso 1 1 calc R U . . .
C45 C -0.1676(10) 0.3317(11) 0.5339(6) 0.121(5) Uani 1 1 d . . . . .
H36 H -0.2130 0.3626 0.5676 0.145 Uiso 1 1 calc R U . . .
C46 C -0.0900(9) 0.3785(8) 0.4890(5) 0.090(3) Uani 1 1 d . . . . .
H37 H -0.0845 0.4440 0.4910 0.108 Uiso 1 1 calc R U . . .
C47 C -0.0197(7) 0.3343(7) 0.4411(4) 0.062(2) Uani 1 1 d . . . . .
C48 C 0.0485(7) 0.3946(6) 0.3877(4) 0.055(2) Uani 1 1 d . . . . .
C49 C 0.1137(7) 0.4550(7) 0.3981(4) 0.071(3) Uani 1 1 d . . . . .
H38 H 0.1145 0.4574 0.4413 0.085 Uiso 1 1 calc R U . . .
C50 C 0.1747(8) 0.5093(7) 0.3470(5) 0.077(3) Uani 1 1 d . . . . .
H39 H 0.2176 0.5489 0.3554 0.093 Uiso 1 1 calc R U . . .
C51 C 0.1767(7) 0.5089(6) 0.2831(4) 0.056(2) Uani 1 1 d . . . . .
H40 H 0.2184 0.5494 0.2482 0.067 Uiso 1 1 calc R U . . .
C52 C 0.1165(5) 0.4483(5) 0.2704(4) 0.0375(16) Uani 1 1 d . . . . .
C53 C 0.0536(6) 0.3903(5) 0.3232(3) 0.0389(16) Uani 1 1 d . . . . .
H41 H 0.0140 0.3477 0.3149 0.047 Uiso 1 1 calc R U . . .
C54 C 0.1111(5) 0.4472(5) 0.2033(3) 0.0322(15) Uani 1 1 d . . . . .
C55 C 0.0914(5) 0.5387(5) 0.1550(4) 0.0405(18) Uani 1 1 d . . . . .
H42 H 0.0938 0.6015 0.1628 0.049 Uiso 1 1 calc R U . . .
C56 C 0.0690(5) 0.5370(5) 0.0973(4) 0.0436(19) Uani 1 1 d . . . . .
H43 H 0.0590 0.5987 0.0639 0.052 Uiso 1 1 calc R U . . .
C57 C 0.0604(5) 0.4475(5) 0.0859(3) 0.0340(15) Uani 1 1 d . . . . .
H44 H 0.0405 0.4475 0.0461 0.041 Uiso 1 1 calc R U . . .
C58 C 0.0814(5) 0.3575(4) 0.1338(3) 0.0266(14) Uani 1 1 d . . . . .
C59 C 0.0663(5) 0.2575(4) 0.1340(3) 0.0281(14) Uani 1 1 d . . . . .
C60 C 0.0200(5) 0.2391(5) 0.0872(3) 0.0353(16) Uani 1 1 d . . . . .
H45 H 0.0039 0.2926 0.0496 0.042 Uiso 1 1 calc R U . . .
C61 C -0.0034(5) 0.1429(5) 0.0942(3) 0.0385(17) Uani 1 1 d . . . . .
H46 H -0.0332 0.1307 0.0615 0.046 Uiso 1 1 calc R U . . .
C62 C 0.0183(5) 0.0666(5) 0.1503(4) 0.0371(16) Uani 1 1 d . . . . .
C63 C 0.0634(5) 0.0849(4) 0.1970(3) 0.0300(14) Uani 1 1 d . . . . .
H47 H 0.0766 0.0315 0.2350 0.036 Uiso 1 1 calc R U . . .
C64 C 0.0903(5) 0.1777(4) 0.1912(3) 0.0271(14) Uani 1 1 d . . . . .
C65 C -0.1710(10) -0.2199(11) 0.4276(6) 0.132(6) Uani 1 1 d . . . . .
H48 H -0.2498 -0.1834 0.4263 0.158 Uiso 1 1 calc R U . . .
H49 H -0.1613 -0.2532 0.4736 0.158 Uiso 1 1 calc R U . . .
C66 C -0.1328(14) -0.2992(11) 0.3845(8) 0.167(7) Uani 1 1 d D . . . .
H50 H -0.0511 -0.3127 0.3698 0.201 Uiso 1 1 calc R U . . .
H51 H -0.1545 -0.3648 0.4084 0.201 Uiso 1 1 calc R U . . .
C67 C -0.1119(15) -0.3143(12) 0.2873(8) 0.081(9) Uani 0.51(2) 1 d D . P A 1
H52 H -0.0338 -0.3100 0.2839 0.097 Uiso 0.51(2) 1 calc R U P A 1
H53 H -0.1164 -0.3872 0.3042 0.097 Uiso 0.51(2) 1 calc R U P A 1
C77 C -0.2134(15) -0.2881(14) 0.2893(8) 0.087(9) Uani 0.49(2) 1 d D . P A 2
H71 H -0.2915 -0.2541 0.2839 0.104 Uiso 0.49(2) 1 calc R U P A 2
H72 H -0.2106 -0.3623 0.3076 0.104 Uiso 0.49(2) 1 calc R U P A 2
C68 C -0.1448(9) -0.2755(8) 0.2242(5) 0.088(3) Uani 1 1 d D . . . .
H54 H -0.0980 -0.3214 0.1962 0.106 Uiso 0.51(2) 1 calc R U P A 1
H55 H -0.2227 -0.2819 0.2294 0.106 Uiso 0.51(2) 1 calc R U P A 1
H73 H -0.0679 -0.3153 0.2288 0.106 Uiso 0.49(2) 1 calc R U P A 2
H74 H -0.1738 -0.3060 0.1974 0.106 Uiso 0.49(2) 1 calc R U P A 2
C69 C -0.0439(5) -0.1682(5) 0.1401(4) 0.050(2) Uani 1 1 d . . . . .
H56 H -0.0501 -0.1967 0.1045 0.060 Uiso 1 1 calc R U . . .
H57 H 0.0242 -0.2089 0.1584 0.060 Uiso 1 1 calc R U . . .
C70 C -0.0357(5) -0.0577(5) 0.1133(4) 0.0436(18) Uani 1 1 d . . . . .
H58 H 0.0210 -0.0501 0.0731 0.052 Uiso 1 1 calc R U . . .
H59 H -0.1084 -0.0139 0.1026 0.052 Uiso 1 1 calc R U . . .
C71 C 0.2921(6) 0.2392(5) 0.3424(3) 0.0398(17) Uani 1 1 d . . . . .
C72 C 0.3943(6) 0.2647(6) 0.3570(3) 0.056(2) Uani 1 1 d . . . . .
H60 H 0.4048 0.3316 0.3290 0.067 Uiso 1 1 calc R U . . .
H61 H 0.4611 0.2118 0.3483 0.067 Uiso 1 1 calc R U . . .
H62 H 0.3816 0.2669 0.4030 0.067 Uiso 1 1 calc R U . . .
C73 C 0.4898(8) -0.1337(6) 0.3649(4) 0.068(3) Uani 1 1 d . . . . .
H63 H 0.4393 -0.1073 0.3321 0.082 Uiso 1 1 calc R U . . .
H64 H 0.5663 -0.1582 0.3428 0.082 Uiso 1 1 calc R U . . .
C74 C 0.4871(8) -0.0494(7) 0.3985(5) 0.081(3) Uani 1 1 d . . . . .
H65 H 0.5484 -0.0136 0.3767 0.097 Uiso 1 1 calc R U . . .
H66 H 0.4152 0.0015 0.3975 0.097 Uiso 1 1 calc R U . . .
C75 C 0.5013(8) -0.1049(8) 0.4667(5) 0.084(3) Uani 1 1 d . . . . .
H67 H 0.4398 -0.0761 0.4984 0.101 Uiso 1 1 calc R U . . .
H68 H 0.5733 -0.1019 0.4760 0.101 Uiso 1 1 calc R U . . .
C76 C 0.4986(11) -0.2186(8) 0.4691(5) 0.106(4) Uani 1 1 d . . . . .
H69 H 0.5745 -0.2631 0.4680 0.127 Uiso 1 1 calc R U . . .
H70 H 0.4503 -0.2474 0.5094 0.127 Uiso 1 1 calc R U . . .
O14 O 0.3410(13) 0.4656(11) 0.5023(9) 0.122(5) Uani 0.5 1 d D U P B -1
C78 C 0.357(2) 0.489(2) 0.5603(10) 0.143(9) Uani 0.5 1 d D U P B -1
H75 H 0.3368 0.4361 0.5998 0.171 Uiso 0.5 1 calc R U P B -1
H76 H 0.3080 0.5564 0.5652 0.171 Uiso 0.5 1 calc R U P B -1
C79 C 0.478(3) 0.492(4) 0.5526(12) 0.171(13) Uani 0.5 1 d D U P B -1
H77 H 0.4837 0.5561 0.5617 0.205 Uiso 0.5 1 calc R U P B -1
H78 H 0.5164 0.4328 0.5832 0.205 Uiso 0.5 1 calc R U P B -1
C80 C 0.529(2) 0.489(4) 0.4826(12) 0.143(9) Uani 0.5 1 d D U P B -1
H79 H 0.5636 0.5485 0.4602 0.172 Uiso 0.5 1 calc R U P B -1
H80 H 0.5855 0.4250 0.4804 0.172 Uiso 0.5 1 calc R U P B -1
C81 C 0.4297(17) 0.4949(16) 0.4531(9) 0.110(6) Uani 0.5 1 d D U P B -1
H81 H 0.4043 0.5658 0.4276 0.133 Uiso 0.5 1 calc R U P B -1
H82 H 0.4519 0.4489 0.4228 0.133 Uiso 0.5 1 calc R U P B -1


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.972(6) . ?
Pd1 N1 2.075(5) . ?
Pd1 O5 2.175(4) . ?
Pd1 Cl1 2.3823(15) . ?
Pd1 Pd2 2.9610(8) . ?
Pd2 C28 1.966(6) . ?
Pd2 N2 2.052(4) . ?
Pd2 O6 2.151(4) . ?
Pd2 Cl1 2.3681(14) . ?
Pd3 C37 1.950(7) . ?
Pd3 N3 2.051(6) . ?
Pd3 O11 2.133(5) . ?
Pd3 Cl2 2.3679(19) . ?
Pd3 Pd4 2.9422(10) . ?
Pd4 C64 1.935(6) . ?
Pd4 N4 2.055(4) . ?
Pd4 O12 2.145(4) . ?
Pd4 Cl2 2.3677(15) . ?
O1 C3 1.364(7) . ?
O1 C29 1.420(7) . ?
O2 C31 1.408(8) . ?
O2 C30 1.410(7) . ?
O3 C33 1.398(7) . ?
O3 C32 1.451(7) . ?
O4 C26 1.370(6) . ?
O4 C34 1.414(7) . ?
O5 C35 1.235(7) . ?
O6 C35 1.280(6) . ?
O7 C65 1.347(13) . ?
O7 C39 1.429(10) . ?
O8 C77 1.337(13) . ?
O8 C66 1.342(13) . ?
O8 C67 1.506(14) . ?
O9 C68 1.405(10) . ?
O9 C69 1.428(8) . ?
O10 C62 1.375(7) . ?
O10 C70 1.436(7) . ?
O11 C71 1.241(7) . ?
O12 C71 1.232(7) . ?
O13 C73 1.361(9) . ?
O13 C76 1.399(10) . ?
N1 C7 1.347(7) . ?
N1 C11 1.362(7) . ?
N2 C22 1.350(7) . ?
N2 C18 1.369(7) . ?
N3 C47 1.340(9) . ?
N3 C43 1.353(9) . ?
N4 C54 1.353(7) . ?
N4 C58 1.370(7) . ?
C1 C2 1.388(8) . ?
C1 C6 1.399(8) . ?
C2 C3 1.402(8) . ?
C2 H1 0.9500 . ?
C3 C4 1.408(8) . ?
C4 C5 1.358(8) . ?
C4 H2 0.9500 . ?
C5 C6 1.413(8) . ?
C5 H3 0.9500 . ?
C6 C7 1.464(8) . ?
C7 C8 1.411(8) . ?
C8 C9 1.373(8) . ?
C8 H4 0.9500 . ?
C9 C10 1.372(8) . ?
C9 H5 0.9500 . ?
C10 C11 1.392(8) . ?
C10 H6 0.9500 . ?
C11 C12 1.485(8) . ?
C12 C17 1.372(8) . ?
C12 C13 1.395(8) . ?
C13 C14 1.405(9) . ?
C13 H7 0.9500 . ?
C14 C15 1.374(8) . ?
C14 H8 0.9500 . ?
C15 C16 1.410(8) . ?
C15 H9 0.9500 . ?
C16 C17 1.386(8) . ?
C16 C18 1.488(8) . ?
C17 H10 0.9500 . ?
C18 C19 1.396(7) . ?
C19 C20 1.383(8) . ?
C19 H11 0.9500 . ?
C20 C21 1.380(8) . ?
C20 H12 0.9500 . ?
C21 C22 1.390(7) . ?
C21 H13 0.9500 . ?
C22 C23 1.476(8) . ?
C23 C24 1.385(8) . ?
C23 C28 1.416(7) . ?
C24 C25 1.385(8) . ?
C24 H14 0.9500 . ?
C25 C26 1.375(8) . ?
C25 H15 0.9500 . ?
C26 C27 1.403(8) . ?
C27 C28 1.403(8) . ?
C27 H16 0.9500 . ?
C29 C30 1.496(8) . ?
C29 H17 0.9900 . ?
C29 H18 0.9900 . ?
C30 H19 0.9900 . ?
C30 H20 0.9900 . ?
C31 C32 1.496(9) . ?
C31 H21 0.9900 . ?
C31 H22 0.9900 . ?
C32 H23 0.9900 . ?
C32 H24 0.9900 . ?
C33 C34 1.522(8) . ?
C33 H25 0.9900 . ?
C33 H26 0.9900 . ?
C34 H27 0.9900 . ?
C34 H28 0.9900 . ?
C35 C36 1.553(8) . ?
C36 H29 0.9800 . ?
C36 H30 0.9800 . ?
C36 H31 0.9800 . ?
C37 C38 1.397(10) . ?
C37 C42 1.426(10) . ?
C38 C39 1.409(9) . ?
C38 H32 0.9500 . ?
C39 C40 1.398(11) . ?
C40 C41 1.362(11) . ?
C40 H33 0.9500 . ?
C41 C42 1.398(10) . ?
C41 H34 0.9500 . ?
C42 C43 1.453(11) . ?
C43 C44 1.378(11) . ?
C44 C45 1.375(14) . ?
C44 H35 0.9500 . ?
C45 C46 1.370(13) . ?
C45 H36 0.9500 . ?
C46 C47 1.375(11) . ?
C46 H37 0.9500 . ?
C47 C48 1.470(11) . ?
C48 C53 1.402(9) . ?
C48 C49 1.419(10) . ?
C49 C50 1.354(11) . ?
C49 H38 0.9500 . ?
C50 C51 1.378(11) . ?
C50 H39 0.9500 . ?
C51 C52 1.399(9) . ?
C51 H40 0.9500 . ?
C52 C53 1.411(9) . ?
C52 C54 1.474(9) . ?
C53 H41 0.9500 . ?
C54 C55 1.399(8) . ?
C55 C56 1.353(10) . ?
C55 H42 0.9500 . ?
C56 C57 1.379(9) . ?
C56 H43 0.9500 . ?
C57 C58 1.385(8) . ?
C57 H44 0.9500 . ?
C58 C59 1.458(8) . ?
C59 C60 1.395(8) . ?
C59 C64 1.434(8) . ?
C60 C61 1.412(9) . ?
C60 H45 0.9500 . ?
C61 C62 1.389(9) . ?
C61 H46 0.9500 . ?
C62 C63 1.382(8) . ?
C63 C64 1.392(8) . ?
C63 H47 0.9500 . ?
C65 C66 1.560(17) . ?
C65 H48 0.9900 . ?
C65 H49 0.9900 . ?
C66 H50 0.9900 . ?
C66 H51 0.9900 . ?
C67 C68 1.429(14) . ?
C67 H52 0.9900 . ?
C67 H53 0.9900 . ?
C77 C68 1.464(14) . ?
C77 H71 0.9900 . ?
C77 H72 0.9900 . ?
C68 H54 0.9900 . ?
C68 H55 0.9900 . ?
C68 H73 0.9900 . ?
C68 H74 0.9900 . ?
C69 C70 1.507(9) . ?
C69 H56 0.9900 . ?
C69 H57 0.9900 . ?
C70 H58 0.9900 . ?
C70 H59 0.9900 . ?
C71 C72 1.551(9) . ?
C72 H60 0.9800 . ?
C72 H61 0.9800 . ?
C72 H62 0.9800 . ?
C73 C74 1.542(12) . ?
C73 H63 0.9900 . ?
C73 H64 0.9900 . ?
C74 C75 1.483(11) . ?
C74 H65 0.9900 . ?
C74 H66 0.9900 . ?
C75 C76 1.583(13) . ?
C75 H67 0.9900 . ?
C75 H68 0.9900 . ?
C76 H69 0.9900 . ?
C76 H70 0.9900 . ?
O14 C81 1.416(16) . ?
O14 C78 1.456(16) . ?
C78 C79 1.512(17) . ?
C78 H75 0.9900 . ?
C78 H76 0.9900 . ?
C79 C80 1.512(17) . ?
C79 H77 0.9900 . ?
C79 H78 0.9900 . ?
C80 C81 1.508(17) . ?
C80 H79 0.9900 . ?
C80 H80 0.9900 . ?
C81 H81 0.9900 . ?
C81 H82 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 N1 80.8(2) . . ?
C1 Pd1 O5 164.26(18) . . ?
N1 Pd1 O5 96.57(17) . . ?
C1 Pd1 Cl1 96.12(17) . . ?
N1 Pd1 Cl1 168.88(13) . . ?
O5 Pd1 Cl1 89.25(11) . . ?
C1 Pd1 Pd2 114.72(16) . . ?
N1 Pd1 Pd2 120.41(12) . . ?
O5 Pd1 Pd2 80.10(11) . . ?
Cl1 Pd1 Pd2 51.23(3) . . ?
C28 Pd2 N2 81.3(2) . . ?
C28 Pd2 O6 159.3(2) . . ?
N2 Pd2 O6 93.85(17) . . ?
C28 Pd2 Cl1 97.47(16) . . ?
N2 Pd2 Cl1 174.43(14) . . ?
O6 Pd2 Cl1 89.15(10) . . ?
C28 Pd2 Pd1 118.40(16) . . ?
N2 Pd2 Pd1 124.22(13) . . ?
O6 Pd2 Pd1 80.98(11) . . ?
Cl1 Pd2 Pd1 51.65(4) . . ?
C37 Pd3 N3 81.1(3) . . ?
C37 Pd3 O11 161.7(2) . . ?
N3 Pd3 O11 94.1(2) . . ?
C37 Pd3 Cl2 97.3(3) . . ?
N3 Pd3 Cl2 172.98(14) . . ?
O11 Pd3 Cl2 89.46(15) . . ?
C37 Pd3 Pd4 116.6(2) . . ?
N3 Pd3 Pd4 123.07(15) . . ?
O11 Pd3 Pd4 80.79(13) . . ?
Cl2 Pd3 Pd4 51.59(4) . . ?
C64 Pd4 N4 81.2(2) . . ?
C64 Pd4 O12 165.1(2) . . ?
N4 Pd4 O12 95.81(17) . . ?
C64 Pd4 Cl2 96.30(17) . . ?
N4 Pd4 Cl2 173.17(14) . . ?
O12 Pd4 Cl2 88.16(12) . . ?
C64 Pd4 Pd3 114.14(18) . . ?
N4 Pd4 Pd3 123.62(14) . . ?
O12 Pd4 Pd3 79.74(12) . . ?
Cl2 Pd4 Pd3 51.59(5) . . ?
Pd2 Cl1 Pd1 77.12(4) . . ?
Pd4 Cl2 Pd3 76.82(5) . . ?
C3 O1 C29 119.1(5) . . ?
C31 O2 C30 114.4(5) . . ?
C33 O3 C32 112.3(4) . . ?
C26 O4 C34 117.5(4) . . ?
C35 O5 Pd1 126.4(4) . . ?
C35 O6 Pd2 125.4(4) . . ?
C65 O7 C39 117.3(10) . . ?
C77 O8 C66 132.2(13) . . ?
C66 O8 C67 96.2(10) . . ?
C68 O9 C69 113.1(6) . . ?
C62 O10 C70 118.2(5) . . ?
C71 O11 Pd3 125.3(5) . . ?
C71 O12 Pd4 126.3(4) . . ?
C73 O13 C76 108.3(8) . . ?
C7 N1 C11 120.4(5) . . ?
C7 N1 Pd1 113.6(4) . . ?
C11 N1 Pd1 125.9(4) . . ?
C22 N2 C18 120.8(5) . . ?
C22 N2 Pd2 113.2(4) . . ?
C18 N2 Pd2 125.9(4) . . ?
C47 N3 C43 120.1(7) . . ?
C47 N3 Pd3 125.8(5) . . ?
C43 N3 Pd3 113.8(5) . . ?
C54 N4 C58 120.4(5) . . ?
C54 N4 Pd4 126.2(4) . . ?
C58 N4 Pd4 113.4(4) . . ?
C2 C1 C6 119.4(6) . . ?
C2 C1 Pd1 126.0(5) . . ?
C6 C1 Pd1 114.1(4) . . ?
C1 C2 C3 120.2(6) . . ?
C1 C2 H1 119.9 . . ?
C3 C2 H1 119.9 . . ?
O1 C3 C2 125.4(5) . . ?
O1 C3 C4 114.6(5) . . ?
C2 C3 C4 120.0(6) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H2 120.1 . . ?
C3 C4 H2 120.1 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H3 119.6 . . ?
C6 C5 H3 119.6 . . ?
C1 C6 C5 119.7(5) . . ?
C1 C6 C7 115.8(5) . . ?
C5 C6 C7 124.4(5) . . ?
N1 C7 C8 121.1(5) . . ?
N1 C7 C6 114.0(5) . . ?
C8 C7 C6 124.9(6) . . ?
C9 C8 C7 117.5(6) . . ?
C9 C8 H4 121.3 . . ?
C7 C8 H4 121.3 . . ?
C10 C9 C8 121.6(6) . . ?
C10 C9 H5 119.2 . . ?
C8 C9 H5 119.2 . . ?
C9 C10 C11 119.0(6) . . ?
C9 C10 H6 120.5 . . ?
C11 C10 H6 120.5 . . ?
N1 C11 C10 120.0(6) . . ?
N1 C11 C12 118.5(5) . . ?
C10 C11 C12 120.8(5) . . ?
C17 C12 C13 118.6(6) . . ?
C17 C12 C11 117.8(5) . . ?
C13 C12 C11 123.1(5) . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 H7 119.9 . . ?
C14 C13 H7 119.9 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H8 119.9 . . ?
C13 C14 H8 119.9 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H9 120.1 . . ?
C16 C15 H9 120.1 . . ?
C17 C16 C15 118.7(6) . . ?
C17 C16 C18 119.7(5) . . ?
C15 C16 C18 121.4(5) . . ?
C12 C17 C16 122.3(5) . . ?
C12 C17 H10 118.8 . . ?
C16 C17 H10 118.8 . . ?
N2 C18 C19 119.6(5) . . ?
N2 C18 C16 119.9(5) . . ?
C19 C18 C16 120.0(5) . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H11 120.2 . . ?
C18 C19 H11 120.2 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H12 120.1 . . ?
C19 C20 H12 120.1 . . ?
C20 C21 C22 119.5(6) . . ?
C20 C21 H13 120.3 . . ?
C22 C21 H13 120.3 . . ?
N2 C22 C21 120.6(5) . . ?
N2 C22 C23 113.8(5) . . ?
C21 C22 C23 125.6(5) . . ?
C24 C23 C28 120.8(5) . . ?
C24 C23 C22 124.3(5) . . ?
C28 C23 C22 115.0(5) . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 H14 120.1 . . ?
C25 C24 H14 120.1 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H15 119.5 . . ?
C24 C25 H15 119.5 . . ?
O4 C26 C25 125.3(5) . . ?
O4 C26 C27 114.9(5) . . ?
C25 C26 C27 119.8(5) . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H16 119.8 . . ?
C28 C27 H16 119.8 . . ?
C27 C28 C23 118.1(5) . . ?
C27 C28 Pd2 128.1(4) . . ?
C23 C28 Pd2 112.4(4) . . ?
O1 C29 C30 109.2(5) . . ?
O1 C29 H17 109.8 . . ?
C30 C29 H17 109.8 . . ?
O1 C29 H18 109.8 . . ?
C30 C29 H18 109.8 . . ?
H17 C29 H18 108.3 . . ?
O2 C30 C29 108.2(5) . . ?
O2 C30 H19 110.1 . . ?
C29 C30 H19 110.1 . . ?
O2 C30 H20 110.1 . . ?
C29 C30 H20 110.1 . . ?
H19 C30 H20 108.4 . . ?
O2 C31 C32 114.0(6) . . ?
O2 C31 H21 108.8 . . ?
C32 C31 H21 108.8 . . ?
O2 C31 H22 108.8 . . ?
C32 C31 H22 108.8 . . ?
H21 C31 H22 107.7 . . ?
O3 C32 C31 108.1(5) . . ?
O3 C32 H23 110.1 . . ?
C31 C32 H23 110.1 . . ?
O3 C32 H24 110.1 . . ?
C31 C32 H24 110.1 . . ?
H23 C32 H24 108.4 . . ?
O3 C33 C34 109.6(5) . . ?
O3 C33 H25 109.7 . . ?
C34 C33 H25 109.7 . . ?
O3 C33 H26 109.7 . . ?
C34 C33 H26 109.7 . . ?
H25 C33 H26 108.2 . . ?
O4 C34 C33 107.9(5) . . ?
O4 C34 H27 110.1 . . ?
C33 C34 H27 110.1 . . ?
O4 C34 H28 110.1 . . ?
C33 C34 H28 110.1 . . ?
H27 C34 H28 108.4 . . ?
O5 C35 O6 127.0(6) . . ?
O5 C35 C36 118.2(5) . . ?
O6 C35 C36 114.8(5) . . ?
C35 C36 H29 109.5 . . ?
C35 C36 H30 109.5 . . ?
H29 C36 H30 109.5 . . ?
C35 C36 H31 109.5 . . ?
H29 C36 H31 109.5 . . ?
H30 C36 H31 109.5 . . ?
C38 C37 C42 120.3(7) . . ?
C38 C37 Pd3 126.5(6) . . ?
C42 C37 Pd3 112.1(6) . . ?
C37 C38 C39 119.2(8) . . ?
C37 C38 H32 120.4 . . ?
C39 C38 H32 120.4 . . ?
C40 C39 C38 120.1(8) . . ?
C40 C39 O7 128.8(7) . . ?
C38 C39 O7 111.1(8) . . ?
C41 C40 C39 120.4(7) . . ?
C41 C40 H33 119.8 . . ?
C39 C40 H33 119.8 . . ?
C40 C41 C42 121.7(9) . . ?
C40 C41 H34 119.1 . . ?
C42 C41 H34 119.1 . . ?
C41 C42 C37 118.3(9) . . ?
C41 C42 C43 125.2(8) . . ?
C37 C42 C43 116.5(7) . . ?
N3 C43 C44 122.3(8) . . ?
N3 C43 C42 112.3(7) . . ?
C44 C43 C42 125.4(8) . . ?
C45 C44 C43 118.1(9) . . ?
C45 C44 H35 121.0 . . ?
C43 C44 H35 121.0 . . ?
C46 C45 C44 118.4(10) . . ?
C46 C45 H36 120.8 . . ?
C44 C45 H36 120.8 . . ?
C45 C46 C47 122.5(10) . . ?
C45 C46 H37 118.8 . . ?
C47 C46 H37 118.8 . . ?
N3 C47 C46 118.4(8) . . ?
N3 C47 C48 121.0(7) . . ?
C46 C47 C48 120.0(9) . . ?
C53 C48 C49 117.4(7) . . ?
C53 C48 C47 119.1(7) . . ?
C49 C48 C47 123.4(7) . . ?
C50 C49 C48 120.8(8) . . ?
C50 C49 H38 119.6 . . ?
C48 C49 H38 119.6 . . ?
C49 C50 C51 122.2(8) . . ?
C49 C50 H39 118.9 . . ?
C51 C50 H39 118.9 . . ?
C50 C51 C52 119.3(8) . . ?
C50 C51 H40 120.3 . . ?
C52 C51 H40 120.3 . . ?
C51 C52 C53 119.1(7) . . ?
C51 C52 C54 122.3(7) . . ?
C53 C52 C54 118.5(6) . . ?
C48 C53 C52 121.1(6) . . ?
C48 C53 H41 119.4 . . ?
C52 C53 H41 119.4 . . ?
N4 C54 C55 119.4(6) . . ?
N4 C54 C52 119.3(5) . . ?
C55 C54 C52 121.0(6) . . ?
C56 C55 C54 119.6(7) . . ?
C56 C55 H42 120.2 . . ?
C54 C55 H42 120.2 . . ?
C55 C56 C57 121.3(6) . . ?
C55 C56 H43 119.4 . . ?
C57 C56 H43 119.4 . . ?
C56 C57 C58 118.2(6) . . ?
C56 C57 H44 120.9 . . ?
C58 C57 H44 120.9 . . ?
N4 C58 C57 120.5(6) . . ?
N4 C58 C59 112.8(5) . . ?
C57 C58 C59 126.6(6) . . ?
C60 C59 C64 119.8(6) . . ?
C60 C59 C58 124.7(5) . . ?
C64 C59 C58 115.2(5) . . ?
C59 C60 C61 121.6(6) . . ?
C59 C60 H45 119.2 . . ?
C61 C60 H45 119.2 . . ?
C62 C61 C60 118.3(6) . . ?
C62 C61 H46 120.8 . . ?
C60 C61 H46 120.8 . . ?
O10 C62 C63 115.9(6) . . ?
O10 C62 C61 123.9(6) . . ?
C63 C62 C61 120.2(6) . . ?
C62 C63 C64 123.3(6) . . ?
C62 C63 H47 118.3 . . ?
C64 C63 H47 118.3 . . ?
C63 C64 C59 116.8(5) . . ?
C63 C64 Pd4 129.3(4) . . ?
C59 C64 Pd4 113.6(4) . . ?
O7 C65 C66 101.6(12) . . ?
O7 C65 H48 111.4 . . ?
C66 C65 H48 111.4 . . ?
O7 C65 H49 111.4 . . ?
C66 C65 H49 111.4 . . ?
H48 C65 H49 109.3 . . ?
O8 C66 C65 103.0(11) . . ?
O8 C66 H50 111.2 . . ?
C65 C66 H50 111.2 . . ?
O8 C66 H51 111.2 . . ?
C65 C66 H51 111.2 . . ?
H50 C66 H51 109.1 . . ?
C68 C67 O8 109.7(11) . . ?
C68 C67 H52 109.7 . . ?
O8 C67 H52 109.7 . . ?
C68 C67 H53 109.7 . . ?
O8 C67 H53 109.7 . . ?
H52 C67 H53 108.2 . . ?
O8 C77 C68 117.9(12) . . ?
O8 C77 H71 107.8 . . ?
C68 C77 H71 107.8 . . ?
O8 C77 H72 107.8 . . ?
C68 C77 H72 107.8 . . ?
H71 C77 H72 107.2 . . ?
O9 C68 C67 119.1(11) . . ?
O9 C68 C77 116.1(11) . . ?
O9 C68 H54 107.5 . . ?
C67 C68 H54 107.5 . . ?
O9 C68 H55 107.5 . . ?
C67 C68 H55 107.5 . . ?
H54 C68 H55 107.0 . . ?
O9 C68 H73 108.3 . . ?
C77 C68 H73 108.3 . . ?
O9 C68 H74 108.3 . . ?
C77 C68 H74 108.3 . . ?
H73 C68 H74 107.4 . . ?
O9 C69 C70 109.4(5) . . ?
O9 C69 H56 109.8 . . ?
C70 C69 H56 109.8 . . ?
O9 C69 H57 109.8 . . ?
C70 C69 H57 109.8 . . ?
H56 C69 H57 108.3 . . ?
O10 C70 C69 106.0(5) . . ?
O10 C70 H58 110.5 . . ?
C69 C70 H58 110.5 . . ?
O10 C70 H59 110.5 . . ?
C69 C70 H59 110.5 . . ?
H58 C70 H59 108.7 . . ?
O12 C71 O11 127.7(7) . . ?
O12 C71 C72 115.9(6) . . ?
O11 C71 C72 116.4(6) . . ?
C71 C72 H60 109.5 . . ?
C71 C72 H61 109.5 . . ?
H60 C72 H61 109.5 . . ?
C71 C72 H62 109.5 . . ?
H60 C72 H62 109.5 . . ?
H61 C72 H62 109.5 . . ?
O13 C73 C74 105.7(7) . . ?
O13 C73 H63 110.6 . . ?
C74 C73 H63 110.6 . . ?
O13 C73 H64 110.6 . . ?
C74 C73 H64 110.6 . . ?
H63 C73 H64 108.7 . . ?
C75 C74 C73 104.7(7) . . ?
C75 C74 H65 110.8 . . ?
C73 C74 H65 110.8 . . ?
C75 C74 H66 110.8 . . ?
C73 C74 H66 110.8 . . ?
H65 C74 H66 108.9 . . ?
C74 C75 C76 103.0(8) . . ?
C74 C75 H67 111.2 . . ?
C76 C75 H67 111.2 . . ?
C74 C75 H68 111.2 . . ?
C76 C75 H68 111.2 . . ?
H67 C75 H68 109.1 . . ?
O13 C76 C75 105.3(7) . . ?
O13 C76 H69 110.7 . . ?
C75 C76 H69 110.7 . . ?
O13 C76 H70 110.7 . . ?
C75 C76 H70 110.7 . . ?
H69 C76 H70 108.8 . . ?
C81 O14 C78 105.0(14) . . ?
O14 C78 C79 108.2(15) . . ?
O14 C78 H75 110.1 . . ?
C79 C78 H75 110.1 . . ?
O14 C78 H76 110.1 . . ?
C79 C78 H76 110.1 . . ?
H75 C78 H76 108.4 . . ?
C80 C79 C78 106.5(15) . . ?
C80 C79 H77 110.4 . . ?
C78 C79 H77 110.4 . . ?
C80 C79 H78 110.4 . . ?
C78 C79 H78 110.4 . . ?
H77 C79 H78 108.6 . . ?
C81 C80 C79 102.7(14) . . ?
C81 C80 H79 111.2 . . ?
C79 C80 H79 111.2 . . ?
C81 C80 H80 111.2 . . ?
C79 C80 H80 111.2 . . ?
H79 C80 H80 109.1 . . ?
O14 C81 C80 111.1(15) . . ?
O14 C81 H81 109.4 . . ?
C80 C81 H81 109.4 . . ?
O14 C81 H82 109.4 . . ?
C80 C81 H82 109.4 . . ?
H81 C81 H82 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
C6 C1 C2 C3 2.7(8) . . . . ?
Pd1 C1 C2 C3 173.8(4) . . . . ?
C29 O1 C3 C2 2.6(8) . . . . ?
C29 O1 C3 C4 179.7(5) . . . . ?
C1 C2 C3 O1 176.3(5) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
O1 C3 C4 C5 -178.6(5) . . . . ?
C2 C3 C4 C5 -1.4(9) . . . . ?
C3 C4 C5 C6 1.4(9) . . . . ?
C2 C1 C6 C5 -2.6(8) . . . . ?
Pd1 C1 C6 C5 -174.8(4) . . . . ?
C2 C1 C6 C7 -179.4(5) . . . . ?
Pd1 C1 C6 C7 8.5(6) . . . . ?
C4 C5 C6 C1 0.6(8) . . . . ?
C4 C5 C6 C7 177.0(6) . . . . ?
C11 N1 C7 C8 -5.5(8) . . . . ?
Pd1 N1 C7 C8 171.3(4) . . . . ?
C11 N1 C7 C6 172.7(5) . . . . ?
Pd1 N1 C7 C6 -10.5(6) . . . . ?
C1 C6 C7 N1 1.7(7) . . . . ?
C5 C6 C7 N1 -174.8(5) . . . . ?
C1 C6 C7 C8 179.8(5) . . . . ?
C5 C6 C7 C8 3.2(9) . . . . ?
N1 C7 C8 C9 -0.6(8) . . . . ?
C6 C7 C8 C9 -178.6(5) . . . . ?
C7 C8 C9 C10 4.2(9) . . . . ?
C8 C9 C10 C11 -1.7(9) . . . . ?
C7 N1 C11 C10 8.0(8) . . . . ?
Pd1 N1 C11 C10 -168.3(4) . . . . ?
C7 N1 C11 C12 -161.9(5) . . . . ?
Pd1 N1 C11 C12 21.7(7) . . . . ?
C9 C10 C11 N1 -4.5(8) . . . . ?
C9 C10 C11 C12 165.3(5) . . . . ?
N1 C11 C12 C17 40.8(7) . . . . ?
C10 C11 C12 C17 -129.1(6) . . . . ?
N1 C11 C12 C13 -146.5(5) . . . . ?
C10 C11 C12 C13 43.6(8) . . . . ?
C17 C12 C13 C14 0.9(9) . . . . ?
C11 C12 C13 C14 -171.8(6) . . . . ?
C12 C13 C14 C15 1.2(9) . . . . ?
C13 C14 C15 C16 -1.5(9) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C14 C15 C16 C18 175.2(5) . . . . ?
C13 C12 C17 C16 -2.6(8) . . . . ?
C11 C12 C17 C16 170.4(5) . . . . ?
C15 C16 C17 C12 2.2(8) . . . . ?
C18 C16 C17 C12 -173.2(5) . . . . ?
C22 N2 C18 C19 -3.1(8) . . . . ?
Pd2 N2 C18 C19 171.6(4) . . . . ?
C22 N2 C18 C16 168.6(5) . . . . ?
Pd2 N2 C18 C16 -16.7(8) . . . . ?
C17 C16 C18 N2 -40.2(8) . . . . ?
C15 C16 C18 N2 144.5(6) . . . . ?
C17 C16 C18 C19 131.5(6) . . . . ?
C15 C16 C18 C19 -43.8(8) . . . . ?
N2 C18 C19 C20 -1.8(9) . . . . ?
C16 C18 C19 C20 -173.6(6) . . . . ?
C18 C19 C20 C21 4.5(9) . . . . ?
C19 C20 C21 C22 -2.3(10) . . . . ?
C18 N2 C22 C21 5.3(9) . . . . ?
Pd2 N2 C22 C21 -170.0(4) . . . . ?
C18 N2 C22 C23 -171.4(5) . . . . ?
Pd2 N2 C22 C23 13.3(6) . . . . ?
C20 C21 C22 N2 -2.6(9) . . . . ?
C20 C21 C22 C23 173.8(6) . . . . ?
N2 C22 C23 C24 -178.5(5) . . . . ?
C21 C22 C23 C24 5.0(10) . . . . ?
N2 C22 C23 C28 1.7(7) . . . . ?
C21 C22 C23 C28 -174.8(6) . . . . ?
C28 C23 C24 C25 1.7(9) . . . . ?
C22 C23 C24 C25 -178.1(5) . . . . ?
C23 C24 C25 C26 2.6(9) . . . . ?
C34 O4 C26 C25 -10.4(8) . . . . ?
C34 O4 C26 C27 171.0(5) . . . . ?
C24 C25 C26 O4 177.2(6) . . . . ?
C24 C25 C26 C27 -4.4(9) . . . . ?
O4 C26 C27 C28 -179.6(5) . . . . ?
C25 C26 C27 C28 1.8(9) . . . . ?
C26 C27 C28 C23 2.3(8) . . . . ?
C26 C27 C28 Pd2 -163.4(5) . . . . ?
C24 C23 C28 C27 -4.1(8) . . . . ?
C22 C23 C28 C27 175.7(5) . . . . ?
C24 C23 C28 Pd2 163.8(5) . . . . ?
C22 C23 C28 Pd2 -16.5(6) . . . . ?
C3 O1 C29 C30 -165.0(5) . . . . ?
C31 O2 C30 C29 164.1(5) . . . . ?
O1 C29 C30 O2 64.4(7) . . . . ?
C30 O2 C31 C32 -79.6(7) . . . . ?
C33 O3 C32 C31 166.4(6) . . . . ?
O2 C31 C32 O3 -59.4(8) . . . . ?
C32 O3 C33 C34 -160.6(5) . . . . ?
C26 O4 C34 C33 -175.0(5) . . . . ?
O3 C33 C34 O4 69.3(6) . . . . ?
Pd1 O5 C35 O6 -1.6(8) . . . . ?
Pd1 O5 C35 C36 -178.4(3) . . . . ?
Pd2 O6 C35 O5 3.2(8) . . . . ?
Pd2 O6 C35 C36 -180.0(3) . . . . ?
C42 C37 C38 C39 0.3(9) . . . . ?
Pd3 C37 C38 C39 167.4(4) . . . . ?
C37 C38 C39 C40 -0.5(9) . . . . ?
C37 C38 C39 O7 -179.8(5) . . . . ?
C65 O7 C39 C40 -2.5(11) . . . . ?
C65 O7 C39 C38 176.7(7) . . . . ?
C38 C39 C40 C41 -0.1(10) . . . . ?
O7 C39 C40 C41 179.1(6) . . . . ?
C39 C40 C41 C42 0.9(10) . . . . ?
C40 C41 C42 C37 -1.1(9) . . . . ?
C40 C41 C42 C43 176.6(6) . . . . ?
C38 C37 C42 C41 0.5(9) . . . . ?
Pd3 C37 C42 C41 -168.3(4) . . . . ?
C38 C37 C42 C43 -177.4(6) . . . . ?
Pd3 C37 C42 C43 13.7(7) . . . . ?
C47 N3 C43 C44 -6.0(11) . . . . ?
Pd3 N3 C43 C44 167.2(6) . . . . ?
C47 N3 C43 C42 171.0(6) . . . . ?
Pd3 N3 C43 C42 -15.8(7) . . . . ?
C41 C42 C43 N3 -176.1(6) . . . . ?
C37 C42 C43 N3 1.7(8) . . . . ?
C41 C42 C43 C44 0.8(12) . . . . ?
C37 C42 C43 C44 178.6(7) . . . . ?
N3 C43 C44 C45 1.4(13) . . . . ?
C42 C43 C44 C45 -175.2(9) . . . . ?
C43 C44 C45 C46 2.8(17) . . . . ?
C44 C45 C46 C47 -2.7(19) . . . . ?
C43 N3 C47 C46 6.1(11) . . . . ?
Pd3 N3 C47 C46 -166.3(7) . . . . ?
C43 N3 C47 C48 -165.3(7) . . . . ?
Pd3 N3 C47 C48 22.3(10) . . . . ?
C45 C46 C47 N3 -1.8(16) . . . . ?
C45 C46 C47 C48 169.7(10) . . . . ?
N3 C47 C48 C53 37.2(12) . . . . ?
C46 C47 C48 C53 -134.0(9) . . . . ?
N3 C47 C48 C49 -140.4(9) . . . . ?
C46 C47 C48 C49 48.3(13) . . . . ?
C53 C48 C49 C50 2.5(13) . . . . ?
C47 C48 C49 C50 -179.9(9) . . . . ?
C48 C49 C50 C51 0.1(15) . . . . ?
C49 C50 C51 C52 -2.0(14) . . . . ?
C50 C51 C52 C53 1.1(11) . . . . ?
C50 C51 C52 C54 177.5(7) . . . . ?
C49 C48 C53 C52 -3.3(11) . . . . ?
C47 C48 C53 C52 179.0(7) . . . . ?
C51 C52 C53 C48 1.5(10) . . . . ?
C54 C52 C53 C48 -175.0(6) . . . . ?
C58 N4 C54 C55 -9.1(8) . . . . ?
Pd4 N4 C54 C55 168.1(4) . . . . ?
C58 N4 C54 C52 163.9(5) . . . . ?
Pd4 N4 C54 C52 -18.9(8) . . . . ?
C51 C52 C54 N4 141.6(7) . . . . ?
C53 C52 C54 N4 -42.0(8) . . . . ?
C51 C52 C54 C55 -45.4(9) . . . . ?
C53 C52 C54 C55 130.9(6) . . . . ?
N4 C54 C55 C56 3.6(9) . . . . ?
C52 C54 C55 C56 -169.4(6) . . . . ?
C54 C55 C56 C57 2.8(10) . . . . ?
C55 C56 C57 C58 -3.5(10) . . . . ?
C54 N4 C58 C57 8.4(8) . . . . ?
Pd4 N4 C58 C57 -169.1(4) . . . . ?
C54 N4 C58 C59 -167.8(5) . . . . ?
Pd4 N4 C58 C59 14.7(6) . . . . ?
C56 C57 C58 N4 -2.0(9) . . . . ?
C56 C57 C58 C59 173.6(6) . . . . ?
N4 C58 C59 C60 171.0(6) . . . . ?
C57 C58 C59 C60 -4.9(10) . . . . ?
N4 C58 C59 C64 -1.7(7) . . . . ?
C57 C58 C59 C64 -177.6(6) . . . . ?
C64 C59 C60 C61 -0.5(9) . . . . ?
C58 C59 C60 C61 -172.9(6) . . . . ?
C59 C60 C61 C62 1.6(9) . . . . ?
C70 O10 C62 C63 -171.3(6) . . . . ?
C70 O10 C62 C61 9.6(9) . . . . ?
C60 C61 C62 O10 178.0(6) . . . . ?
C60 C61 C62 C63 -1.1(10) . . . . ?
O10 C62 C63 C64 -179.7(6) . . . . ?
C61 C62 C63 C64 -0.6(10) . . . . ?
C62 C63 C64 C59 1.6(9) . . . . ?
C62 C63 C64 Pd4 -172.5(5) . . . . ?
C60 C59 C64 C63 -1.1(9) . . . . ?
C58 C59 C64 C63 172.0(5) . . . . ?
C60 C59 C64 Pd4 174.0(5) . . . . ?
C58 C59 C64 Pd4 -12.9(7) . . . . ?
C39 O7 C65 C66 179.1(7) . . . . ?
C77 O8 C66 C65 -160.2(13) . . . . ?
C67 O8 C66 C65 159.5(13) . . . . ?
O7 C65 C66 O8 -83.0(13) . . . . ?
C66 O8 C67 C68 -175.4(14) . . . . ?
C66 O8 C77 C68 -101(2) . . . . ?
C69 O9 C68 C67 101.2(12) . . . . ?
C69 O9 C68 C77 158.3(10) . . . . ?
O8 C67 C68 O9 62.3(16) . . . . ?
O8 C77 C68 O9 -58.5(19) . . . . ?
C68 O9 C69 C70 -171.2(6) . . . . ?
C62 O10 C70 C69 174.9(5) . . . . ?
O9 C69 C70 O10 71.2(6) . . . . ?
Pd4 O12 C71 O11 -4.8(11) . . . . ?
Pd4 O12 C71 C72 173.6(5) . . . . ?
Pd3 O11 C71 O12 6.0(11) . . . . ?
Pd3 O11 C71 C72 -172.3(5) . . . . ?
C76 O13 C73 C74 -37.5(10) . . . . ?
O13 C73 C74 C75 25.9(10) . . . . ?
C73 C74 C75 C76 -5.8(10) . . . . ?
C73 O13 C76 C75 33.4(11) . . . . ?
C74 C75 C76 O13 -15.2(11) . . . . ?
C81 O14 C78 C79 -22(3) . . . . ?
O14 C78 C79 C80 10(3) . . . . ?
C78 C79 C80 C81 5(3) . . . . ?
C78 O14 C81 C80 27(3) . . . . ?
C79 C80 C81 O14 -20(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/tetrahydrofuran'
