data_General

_vrf_PLAT306_2@MMF
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing?)
RESPONSE: Hydrogen atoms of water were not located.
;

_vrf_PLAT910_2@MMF
;
PROBLEM: Missing # of FCF Reflections(s) Below Theta(Min) 26
RESPONSE: Due to the large cell parameters of this crystal, some reflections 
were overlapping with a beam stopper.
;

_vrf_PLAT973_2@MMF
;
PROBLEM: Check Calcd Positive Resid. Density of Pd2
RESPONSE: The atom type is correct and there is no evidence of twinning. 
The large residual density near Pd atoms may be due to an anomalous
dispersion effect and has no chemical significance.
;

#==============================================================================
data_global
_audit_creation_date                               2018-09-14
_audit_creation_method                            'by CrystalStructure 4.2.5'
_audit_update_record                               ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic                      ?
_journal_date_from_coeditor                        ?
_journal_date_accepted                             ?
_journal_coeditor_code                             ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name              'Mitsuhiko Shionoya'
_publ_contact_author_address     
;
Department of Chemistry
Graduate School of Science
The University of Tokyo
7-3-1, Hongo
Bunkyo-ku
Tokyo
113-0033
;
_publ_contact_author_email             'shionoya@chem.s.u-tokyo.ac.jp'
_publ_contact_author_fax               '81-3-5841-8061'
_publ_contact_author_phone             '81-3-5841-8061'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                ''
_publ_requested_category               'SC'
_publ_requested_coeditor_name           ?


#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;

;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
'Hirotaka Yonezawa'
'Shohei Tashiro'
'Takafumi Shiraogawa'
'Masahiro Ehara'
'Rintaro Shimada'
'Takeaki Ozawa'
'Mitsuhiko Shionoya'
_publ_section_synopsis
;
    ENTER SYNOPSIS
;


#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2017). CrystalStructure. Version 4.2.5. 
    Rigaku Corporation, Tokyo, Japan.

    Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
    SHELXS Version 2013/1

    Sheldrick, G.M. (2008) SHELXL Version 2018/3, Acta Cryst. A64, 112-122.

    Rigaku Oxford Diffraction (2015), CrysAlisPro. version 1.171.39.20a.
    Rigaku Corporation, Tokyo, Japan

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
Several restraints (bond distance and thermal parameters) were 
applied to Pd3LCl6, guest and solvent molecules to avoid collapse of the 
structures during least-squares refinement. The guest molecule was refined 
anisotropically. Hydrogen atoms of water molecules could not be located in 
the difference electron density maps. Terminal olefin of the guest molecule 
could not be located due to the severe disordering (rotating) of this part,
because this part did not make any interactions with MMF's surface.
;

#==============================================================================
data_2@MMF

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

_chemical_formula_sum
                                         'C102.62 H103.47 Cl12 N17.69 O5.6 Pd6'
_chemical_formula_moiety
                                         'C102.62 H103.47 Cl12 N17.69 O5.6 Pd6'
_chemical_formula_weight                           2738.07
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        monoclinic
_space_group_name_H-M_alt                         'P 1 21/c 1'
_space_group_name_Hall                            '-P 2ybc'
_space_group_IT_number                             14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '-X,1/2+Y,1/2-Z'
3   '-X,-Y,-Z'
4   '+X,-1/2-Y,-1/2+Z'
#------------------------------------------------------------------------------
_cell_length_a                                     19.58634(19)
_cell_length_b                                     52.1165(5)
_cell_length_c                                     14.22037(14)
_cell_angle_alpha                                  90.0000
_cell_angle_beta                                   91.4460(10)
_cell_angle_gamma                                  90.0000
_cell_volume                                       14511.1(2)
_cell_formula_units_Z                              4
_cell_measurement_reflns_used                      106518
_cell_measurement_theta_min                        1.85
_cell_measurement_theta_max                        28.69
_cell_measurement_temperature                      93
#------------------------------------------------------------------------------
_exptl_crystal_description                         platelet
_exptl_crystal_colour                              yellow
_exptl_crystal_size_max                            0.480
_exptl_crystal_size_mid                            0.290
_exptl_crystal_size_min                            0.050
_exptl_crystal_density_diffrn                      1.253
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               5471.28
_exptl_absorpt_coefficient_mu                      0.994
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min                    0.609
_exptl_absorpt_correction_T_max                    0.951

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

_diffrn_ambient_temperature                        93
_diffrn_radiation_type                            'Mo K\a'
_diffrn_radiation_wavelength                       0.71073
_diffrn_measurement_device_type                   'Rigaku XtaLAB P200'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   5.811
_diffrn_reflns_number                              309622
_diffrn_reflns_av_R_equivalents                    0.0553
_diffrn_reflns_theta_max                           28.970
_diffrn_reflns_theta_min                           2.527
_diffrn_reflns_theta_full                          25.242
_diffrn_measured_fraction_theta_max                0.922
_diffrn_measured_fraction_theta_full               0.999
_diffrn_reflns_Laue_measured_fraction_max          0.922
_diffrn_reflns_Laue_measured_fraction_full         0.999
_diffrn_reflns_point_group_measured_fraction_max   0.922
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_limit_h_min                        -26
_diffrn_reflns_limit_h_max                         26
_diffrn_reflns_limit_k_min                        -68
_diffrn_reflns_limit_k_max                         70
_diffrn_reflns_limit_l_min                        -19
_diffrn_reflns_limit_l_max                         18
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?
_reflns_number_total                               35490
_reflns_number_gt                                  29215
_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                            0.1209
_refine_ls_R_factor_gt                             0.1052
_refine_ls_wR_factor_ref                           0.2381
_refine_ls_wR_factor_gt                            0.2312
_refine_ls_number_restraints                       309
_refine_ls_hydrogen_treatment                      constr
_refine_ls_number_reflns                           35490
_refine_ls_number_parameters                       1298
_refine_ls_goodness_of_fit_ref                     1.185
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
         'w = 1/[σ²(Fo²)+(0.0435P)²+251.8632P] 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                            0.002
_refine_diff_density_max                           3.53
_refine_diff_density_min                          -3.32
_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)
;
  'Pd' 'Pd'  -0.9988 1.0072 
;
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)
;

#==============================================================================
# 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 1.02872(3) 0.48407(2) 0.82985(4) 0.02370(13) Uani 1 1 d . . . . .
Pd2 Pd 0.58058(3) 0.48772(2) 1.01338(3) 0.01771(12) Uani 1 1 d . . . . .
Pd3 Pd 0.71484(3) 0.52053(2) 0.40465(4) 0.02568(14) Uani 1 1 d . . . . .
Pd4 Pd 0.56675(3) 0.57655(2) 0.71699(4) 0.02509(14) Uani 1 1 d . . . . .
Pd5 Pd 0.66235(7) 0.74518(2) 0.77593(8) 0.0748(3) Uani 1 1 d . . . . .
Pd6 Pd 0.80767(4) 0.66255(2) 1.24270(6) 0.04063(18) Uani 1 1 d . . . . .
Cl1 Cl 1.12119(9) 0.50004(4) 0.75090(14) 0.0302(4) Uani 1 1 d . . . . .
Cl2 Cl 0.99972(11) 0.52407(4) 0.88439(14) 0.0315(4) Uani 1 1 d . . . . .
Cl3 Cl 0.57590(9) 0.49157(4) 1.17473(11) 0.0240(4) Uani 1 1 d . . . . .
Cl4 Cl 0.58022(9) 0.53167(4) 0.98864(12) 0.0224(3) Uani 1 1 d . . . . .
Cl5 Cl 0.62967(11) 0.54967(5) 0.37612(16) 0.0361(5) Uani 1 1 d . . . . .
Cl6 Cl 0.79465(11) 0.55199(5) 0.43681(15) 0.0364(5) Uani 1 1 d . . . . .
Cl7 Cl 0.47302(10) 0.58534(4) 0.80510(14) 0.0311(4) Uani 1 1 d . . . . .
Cl8 Cl 0.50475(11) 0.57558(5) 0.57735(14) 0.0355(5) Uani 1 1 d . . . . .
Cl9 Cl 0.5446(3) 0.73960(10) 0.7771(3) 0.1043(15) Uani 1 1 d . . . . .
Cl10 Cl 0.6593(3) 0.78443(6) 0.8495(3) 0.0985(16) Uani 1 1 d . . . . .
Cl11 Cl 0.84541(16) 0.70289(5) 1.2041(2) 0.0600(8) Uani 1 1 d . . . . .
Cl12 Cl 0.91620(15) 0.64912(5) 1.2815(2) 0.0574(7) Uani 1 1 d . . . . .
O1W O 0.5762(7) 0.7072(3) 0.5447(9) 0.107(4) Uiso 1 1 d . . . . .
O3W O 0.5079(16) 0.6578(6) 0.950(2) 0.274(13) Uiso 1 1 d . . . . .
O4W O 0.5066(16) 0.7651(6) 0.518(2) 0.284(14) Uiso 1 1 d . . . . .
O5W O 1.0094(19) 0.7078(7) 1.372(3) 0.333(18) Uiso 1 1 d . . . . .
N1 N 1.0472(3) 0.44696(14) 0.7877(5) 0.0297(15) Uani 1 1 d . . . . .
H1 H 1.095655 0.443315 0.807074 0.036 Uiso 1 1 calc R U . . .
N1S N 0.8299(4) 0.55287(15) 1.0904(5) 0.0363(17) Uiso 1 1 d D . . . .
N2 N 0.9499(3) 0.46840(13) 0.9009(5) 0.0241(13) Uani 1 1 d . . . . .
H2 H 0.951479 0.475094 0.966853 0.029 Uiso 1 1 calc R U . . .
N2S N 0.8972(8) 0.6401(2) 0.8790(10) 0.087(5) Uiso 0.926(19) 1 d D . P . .
N3 N 0.5860(3) 0.44848(13) 1.0240(4) 0.0212(13) Uani 1 1 d . . . . .
H3 H 0.550739 0.443485 1.070331 0.025 Uiso 1 1 calc R U . . .
N3S N 0.7392(10) 0.4048(4) 0.6730(14) 0.102(7) Uiso 0.76(2) 1 d D . P . .
N4 N 0.5725(3) 0.48111(13) 0.8726(4) 0.0201(12) Uani 1 1 d . . . . .
H4 H 0.534953 0.492237 0.846619 0.024 Uiso 1 1 calc R U . . .
N4S N 0.973(2) 0.7359(5) 1.017(3) 0.169(16) Uiso 0.63(2) 1 d D . P . .
N5 N 0.6537(3) 0.49054(14) 0.3678(4) 0.0247(14) Uani 1 1 d . . . . .
H5 H 0.638983 0.494104 0.301216 0.030 Uiso 1 1 calc R U . . .
N5S N 1.033(3) 0.6203(15) 0.452(5) 0.34(4) Uiso 0.63(3) 1 d D . P . .
N6 N 0.7852(3) 0.49278(14) 0.4336(4) 0.0266(14) Uani 1 1 d . . . . .
H6 H 0.829311 0.497789 0.404911 0.032 Uiso 1 1 calc R U . . .
N7 N 0.6280(3) 0.57577(13) 0.8367(4) 0.0253(14) Uani 1 1 d D . . . .
H7 H 0.605112 0.564616 0.883712 0.030 Uiso 1 1 calc R U . . .
N7S N 0.4618(15) 0.6700(6) 0.541(2) 0.153(12) Uiso 0.75(3) 1 d D . P . .
N8 N 0.6562(4) 0.56993(14) 0.6487(4) 0.0325(16) Uani 1 1 d D . . . .
H8 H 0.647402 0.554983 0.605981 0.039 Uiso 1 1 calc R U . . .
N9 N 0.6715(6) 0.71136(18) 0.7086(8) 0.071(3) Uani 1 1 d D U . . .
H9 H 0.634741 0.710064 0.658809 0.085 Uiso 1 1 calc R U . . .
N10 N 0.7628(7) 0.74706(18) 0.7689(7) 0.079(3) Uani 1 1 d D U . . .
H10 H 0.772827 0.764303 0.741680 0.095 Uiso 1 1 calc R U . . .
N11 N 0.7082(4) 0.67128(14) 1.2103(5) 0.0358(11) Uani 1 1 d D U . . .
H11 H 0.699905 0.689146 1.232974 0.043 Uiso 1 1 calc R U . . .
N12 N 0.7688(4) 0.62971(13) 1.2929(5) 0.0337(11) Uani 1 1 d D U . . .
H12 H 0.791071 0.627264 1.356274 0.040 Uiso 1 1 calc R U . . .
C1 C 1.0052(4) 0.42977(18) 0.8449(7) 0.036(2) Uani 1 1 d . . . . .
C1S C 0.7838(4) 0.54322(16) 1.1200(6) 0.0300(17) Uiso 1 1 d D . . . .
C1T C 0.7232(4) 0.53083(16) 1.1594(6) 0.0308(18) Uiso 1 1 d D . . . .
H1B H 0.736965 0.514938 1.191530 0.037 Uiso 1 1 calc R U . . .
H1C H 0.690278 0.526848 1.108500 0.037 Uiso 1 1 calc R U . . .
H1D H 0.702170 0.542455 1.204438 0.037 Uiso 1 1 calc R U . . .
C2 C 1.0145(5) 0.4030(2) 0.8431(8) 0.048(3) Uani 1 1 d . . . . .
H2A H 1.045667 0.395493 0.800998 0.058 Uiso 1 1 calc R U . . .
C2S C 0.9055(7) 0.6187(2) 0.8805(10) 0.058(4) Uiso 0.926(19) 1 d D . P . .
C2T C 0.9160(7) 0.5910(2) 0.8894(10) 0.062(4) Uiso 0.926(19) 1 d D . P . .
H2B H 0.964817 0.587092 0.885246 0.075 Uiso 0.926(19) 1 calc R U P . .
H2C H 0.890805 0.582141 0.838513 0.075 Uiso 0.926(19) 1 calc R U P . .
H2D H 0.899469 0.585125 0.950182 0.075 Uiso 0.926(19) 1 calc R U P . .
C3 C 0.9780(6) 0.3879(2) 0.9031(11) 0.065(4) Uani 1 1 d . . . . .
H3A H 0.982638 0.369762 0.900620 0.078 Uiso 1 1 calc R U . . .
C3S C 0.6934(11) 0.3980(5) 0.6334(16) 0.091(7) Uiso 0.76(2) 1 d D . P . .
C3T C 0.6333(14) 0.3884(7) 0.577(2) 0.155(14) Uiso 0.76(2) 1 d D . P . .
H3B H 0.647010 0.385084 0.511921 0.186 Uiso 0.76(2) 1 calc R U P . .
H3C H 0.596914 0.401300 0.576321 0.186 Uiso 0.76(2) 1 calc R U P . .
H3D H 0.616488 0.372440 0.604410 0.186 Uiso 0.76(2) 1 calc R U P . .
C4 C 0.9345(6) 0.3988(2) 0.9668(10) 0.058(3) Uani 1 1 d . . . . .
H4A H 0.911402 0.388123 1.009924 0.070 Uiso 1 1 calc R U . . .
C4S C 0.9797(18) 0.7155(5) 1.040(2) 0.116(12) Uiso 0.63(2) 1 d D . P . .
C4T C 0.9838(12) 0.6875(4) 1.0593(17) 0.074(7) Uiso 0.63(2) 1 d D . P . .
H4B H 0.949560 0.678422 1.020196 0.088 Uiso 0.63(2) 1 calc R U P . .
H4C H 0.975011 0.684308 1.125825 0.088 Uiso 0.63(2) 1 calc R U P . .
H4D H 1.029442 0.681166 1.044559 0.088 Uiso 0.63(2) 1 calc R U P . .
C5 C 0.9243(4) 0.4249(2) 0.9687(7) 0.042(2) Uani 1 1 d . . . . .
H5A H 0.893674 0.432411 1.011376 0.051 Uiso 1 1 calc R U . . .
C5S C 1.088(3) 0.6265(13) 0.463(4) 0.21(3) Uiso 0.63(3) 1 d D . P . .
C5T C 1.155(2) 0.6312(10) 0.515(4) 0.19(2) Uiso 0.63(3) 1 d D . P . .
H5B H 1.180655 0.615086 0.519702 0.229 Uiso 0.63(3) 1 calc R U P . .
H5C H 1.145723 0.637419 0.578924 0.229 Uiso 0.63(3) 1 calc R U P . .
H5D H 1.181425 0.644000 0.481846 0.229 Uiso 0.63(3) 1 calc R U P . .
C6 C 0.9616(4) 0.44037(16) 0.9035(6) 0.0318(19) Uani 1 1 d . . . . .
C7 C 0.8826(4) 0.47606(17) 0.8549(6) 0.0270(17) Uani 1 1 d . . . . .
H7A H 0.880358 0.495012 0.851096 0.032 Uiso 1 1 calc R U . . .
H7B H 0.880563 0.469275 0.789879 0.032 Uiso 1 1 calc R U . . .
C7S C 0.4363(19) 0.6530(6) 0.574(2) 0.149(14) Uiso 0.75(3) 1 d D . P . .
C7T C 0.4095(18) 0.6351(6) 0.647(2) 0.157(15) Uiso 0.75(3) 1 d D . P . .
H7C H 0.423222 0.617466 0.632114 0.189 Uiso 0.75(3) 1 calc R U P . .
H7D H 0.359531 0.636132 0.647060 0.189 Uiso 0.75(3) 1 calc R U P . .
H7E H 0.428169 0.639855 0.709001 0.189 Uiso 0.75(3) 1 calc R U P . .
C8 C 0.8220(4) 0.46654(17) 0.9062(6) 0.0281(17) Uani 1 1 d . . . . .
C9 C 0.7851(4) 0.44539(18) 0.8728(5) 0.0289(18) Uani 1 1 d . . . . .
H9A H 0.797144 0.437582 0.815211 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7306(4) 0.43554(16) 0.9229(6) 0.0261(16) Uani 1 1 d . . . . .
H10A H 0.706417 0.420947 0.899783 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7115(4) 0.44700(17) 1.0067(5) 0.0252(16) Uani 1 1 d . . . . .
C12 C 0.7491(4) 0.46793(16) 1.0411(5) 0.0242(16) Uani 1 1 d . . . . .
H12A H 0.737750 0.475645 1.099110 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8030(4) 0.47737(17) 0.9905(6) 0.0283(17) Uani 1 1 d . . . . .
H13 H 0.827743 0.491742 1.014335 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6518(4) 0.43730(17) 1.0607(5) 0.0274(17) Uani 1 1 d . . . . .
H14A H 0.649781 0.418364 1.055921 0.033 Uiso 1 1 calc R U . . .
H14B H 0.658293 0.441850 1.127908 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5625(3) 0.43776(16) 0.9335(5) 0.0225(15) Uani 1 1 d . . . . .
C16 C 0.5476(4) 0.41197(18) 0.9227(6) 0.0327(19) Uani 1 1 d . . . . .
H16 H 0.556853 0.400333 0.972799 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5191(5) 0.40309(19) 0.8379(7) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.509721 0.385352 0.829409 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5046(4) 0.4204(2) 0.7663(6) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.483383 0.414559 0.709436 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5204(4) 0.44586(17) 0.7761(5) 0.0263(16) Uani 1 1 d . . . . .
H19 H 0.510234 0.457542 0.726424 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5517(3) 0.45461(15) 0.8596(5) 0.0213(15) Uani 1 1 d . . . . .
C21 C 0.6370(4) 0.48844(16) 0.8241(5) 0.0221(15) Uani 1 1 d . . . . .
H21A H 0.673905 0.476371 0.843096 0.027 Uiso 1 1 calc R U . . .
H21B H 0.651074 0.505863 0.844449 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6279(4) 0.48801(17) 0.7180(5) 0.0231(15) Uani 1 1 d . . . . .
C23 C 0.6439(4) 0.46545(18) 0.6667(5) 0.0277(18) Uani 1 1 d . . . . .
H23 H 0.663523 0.450884 0.697063 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6294(4) 0.46557(18) 0.5693(5) 0.0301(18) Uani 1 1 d . . . . .
H24 H 0.639257 0.450718 0.533363 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6010(4) 0.48686(17) 0.5242(5) 0.0248(16) Uani 1 1 d . . . . .
C26 C 0.5849(4) 0.50852(17) 0.5757(5) 0.0274(17) Uani 1 1 d . . . . .
H26 H 0.565569 0.523127 0.545156 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5973(4) 0.50864(16) 0.6727(5) 0.0238(15) Uani 1 1 d . . . . .
H27 H 0.584389 0.523195 0.708365 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5881(4) 0.48710(19) 0.4195(5) 0.0289(18) Uani 1 1 d . . . . .
H28A H 0.556357 0.501263 0.402770 0.035 Uiso 1 1 calc R U . . .
H28B H 0.566263 0.470762 0.399831 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6952(4) 0.46675(18) 0.3629(5) 0.0271(12) Uani 1 1 d . U . . .
C30 C 0.6681(4) 0.44415(18) 0.3255(6) 0.0326(13) Uani 1 1 d . U . . .
H30 H 0.621387 0.443095 0.306487 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7096(5) 0.4239(2) 0.3171(6) 0.0372(14) Uani 1 1 d . U . . .
H31 H 0.691977 0.408362 0.291771 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7789(5) 0.4254(2) 0.3451(7) 0.0405(14) Uani 1 1 d . U . . .
H32 H 0.807709 0.410848 0.338700 0.049 Uiso 1 1 calc R U . . .
C33 C 0.8049(5) 0.44789(19) 0.3817(6) 0.0349(14) Uani 1 1 d . U . . .
H33 H 0.851596 0.449588 0.400628 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7607(4) 0.46715(17) 0.3891(5) 0.0245(12) Uani 1 1 d . U . . .
C35 C 0.7956(4) 0.4916(2) 0.5401(5) 0.036(2) Uani 1 1 d . . . . .
H35A H 0.798637 0.509314 0.564788 0.043 Uiso 1 1 calc R U . . .
H35B H 0.754934 0.483451 0.567463 0.043 Uiso 1 1 calc R U . . .
C36 C 0.8585(4) 0.47694(19) 0.5729(6) 0.0320(19) Uani 1 1 d . . . . .
C37 C 0.8574(5) 0.4521(2) 0.6051(6) 0.038(2) Uani 1 1 d . . . . .
H37 H 0.815317 0.443048 0.604764 0.046 Uiso 1 1 calc R U . . .
C38 C 0.9166(4) 0.4399(2) 0.6384(6) 0.036(2) Uani 1 1 d . . . . .
H38 H 0.914805 0.422568 0.658905 0.044 Uiso 1 1 calc R U . . .
C39 C 0.9785(4) 0.45319(19) 0.6415(6) 0.0320(19) Uani 1 1 d . . . . .
C40 C 0.9801(5) 0.4784(2) 0.6080(6) 0.041(2) Uani 1 1 d . . . . .
H40 H 1.022068 0.487500 0.608313 0.050 Uiso 1 1 calc R U . . .
C41 C 0.9212(5) 0.4902(2) 0.5742(6) 0.037(2) Uani 1 1 d . . . . .
H41 H 0.922978 0.507320 0.551851 0.044 Uiso 1 1 calc R U . . .
C42 C 1.0427(4) 0.4420(2) 0.6843(7) 0.040(2) Uani 1 1 d . . . . .
H42A H 1.043463 0.423298 0.672795 0.048 Uiso 1 1 calc R U . . .
H42B H 1.082749 0.449691 0.653934 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6920(4) 0.56350(15) 0.8128(5) 0.0244(15) Uani 1 1 d D . . . .
C44 C 0.7368(4) 0.55420(17) 0.8817(6) 0.0303(18) Uani 1 1 d . . . . .
H44 H 0.726215 0.555610 0.946309 0.036 Uiso 1 1 calc R U . . .
C45 C 0.7976(5) 0.54277(19) 0.8549(6) 0.0347(19) Uani 1 1 d . . . . .
H45 H 0.828384 0.535937 0.901198 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8132(5) 0.54140(19) 0.7601(6) 0.037(2) Uani 1 1 d . . . . .
H46 H 0.855101 0.533912 0.742189 0.044 Uiso 1 1 calc R U . . .
C47 C 0.7688(5) 0.5507(2) 0.6920(6) 0.038(2) Uani 1 1 d . . . . .
H47 H 0.780036 0.549823 0.627469 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7073(4) 0.56144(19) 0.7185(5) 0.0322(19) Uani 1 1 d D . . . .
C49 C 0.6790(5) 0.59147(17) 0.5874(5) 0.035(2) Uani 1 1 d D . . . .
H49A H 0.649094 0.592373 0.530410 0.042 Uiso 1 1 calc R U . . .
H49B H 0.726254 0.588168 0.567298 0.042 Uiso 1 1 calc R U . . .
C50 C 0.6767(5) 0.61684(18) 0.6394(6) 0.038(2) Uani 1 1 d D . . . .
C51 C 0.6154(6) 0.6308(2) 0.6372(7) 0.045(2) Uani 1 1 d . . . . .
H51 H 0.576766 0.624327 0.603182 0.054 Uiso 1 1 calc R U . . .
C52 C 0.6111(6) 0.6538(2) 0.6841(7) 0.047(2) Uani 1 1 d . . . . .
H52 H 0.569188 0.663024 0.683371 0.056 Uiso 1 1 calc R U . . .
C53 C 0.6678(6) 0.66372(19) 0.7324(7) 0.047(2) Uani 1 1 d D . . . .
C54 C 0.7283(6) 0.6500(2) 0.7341(7) 0.050(3) Uani 1 1 d . . . . .
H54 H 0.767051 0.656623 0.767580 0.060 Uiso 1 1 calc R U . . .
C55 C 0.7330(5) 0.6268(2) 0.6875(7) 0.041(2) Uani 1 1 d . . . . .
H55 H 0.774973 0.617631 0.688514 0.050 Uiso 1 1 calc R U . . .
C56 C 0.6628(7) 0.68975(18) 0.7786(8) 0.059(3) Uani 1 1 d D . . . .
H56A H 0.698469 0.691186 0.828960 0.070 Uiso 1 1 calc R U . . .
H56B H 0.617759 0.691401 0.808065 0.070 Uiso 1 1 calc R U . . .
C57 C 0.7381(7) 0.7115(2) 0.6636(9) 0.071(2) Uani 1 1 d D U . . .
C58 C 0.7484(8) 0.6959(2) 0.5859(9) 0.075(3) Uani 1 1 d D U . . .
H58 H 0.713343 0.684730 0.563619 0.090 Uiso 1 1 calc R U . . .
C59 C 0.8103(8) 0.6969(2) 0.5414(10) 0.084(3) Uani 1 1 d D U . . .
H59 H 0.818684 0.686157 0.488957 0.100 Uiso 1 1 calc R U . . .
C60 C 0.8601(9) 0.7139(2) 0.5748(10) 0.090(3) Uani 1 1 d D U . . .
H60 H 0.902871 0.714893 0.545040 0.108 Uiso 1 1 calc R U . . .
C61 C 0.8467(9) 0.7297(2) 0.6532(10) 0.085(3) Uani 1 1 d D U . . .
H61 H 0.880526 0.741422 0.675345 0.102 Uiso 1 1 calc R U . . .
C62 C 0.7847(8) 0.7282(2) 0.6980(8) 0.077(3) Uani 1 1 d D U . . .
C63 C 0.8066(8) 0.7452(2) 0.8586(9) 0.073(4) Uani 1 1 d D . . . .
H63A H 0.809267 0.762282 0.888700 0.088 Uiso 1 1 calc R U . . .
H63B H 0.853463 0.740036 0.842165 0.088 Uiso 1 1 calc R U . . .
C64 C 0.7785(8) 0.7259(2) 0.9286(9) 0.066(4) Uani 1 1 d D . . . .
C65 C 0.7273(8) 0.7324(2) 0.9875(9) 0.065(4) Uani 1 1 d . . . . .
H65 H 0.711594 0.749656 0.989136 0.078 Uiso 1 1 calc R U . . .
C66 C 0.6977(8) 0.7140(2) 1.0456(9) 0.064(3) Uani 1 1 d . . . . .
H66 H 0.661307 0.718955 1.084614 0.077 Uiso 1 1 calc R U . . .
C67 C 0.7198(6) 0.68925(19) 1.0474(8) 0.051(3) Uani 1 1 d D . . . .
C68 C 0.7736(6) 0.6826(2) 0.9917(9) 0.053(3) Uani 1 1 d . . . . .
H68 H 0.789870 0.665462 0.992696 0.063 Uiso 1 1 calc R U . . .
C69 C 0.8049(7) 0.7008(2) 0.9333(9) 0.058(3) Uani 1 1 d . . . . .
H69 H 0.843251 0.696088 0.897456 0.070 Uiso 1 1 calc R U . . .
C70 C 0.6844(6) 0.67016(18) 1.1093(6) 0.046(2) Uani 1 1 d D . . . .
H70A H 0.634626 0.673413 1.105742 0.055 Uiso 1 1 calc R U . . .
H70B H 0.692417 0.652651 1.084864 0.055 Uiso 1 1 calc R U . . .
C71 C 0.6727(5) 0.65457(15) 1.2693(5) 0.0321(9) Uani 1 1 d D U . . .
C72 C 0.5984(5) 0.65910(18) 1.2817(6) 0.0371(10) Uani 1 1 d . U . . .
H72 H 0.576201 0.673014 1.250441 0.045 Uiso 1 1 calc R U . . .
C73 C 0.5607(6) 0.64246(18) 1.3407(6) 0.0391(11) Uani 1 1 d . U . . .
H73 H 0.513738 0.645556 1.351562 0.047 Uiso 1 1 calc R U . . .
C74 C 0.5936(5) 0.62192(18) 1.3813(6) 0.0388(11) Uani 1 1 d . U . . .
H74 H 0.568603 0.610840 1.420869 0.047 Uiso 1 1 calc R U . . .
C75 C 0.6595(5) 0.61688(18) 1.3674(6) 0.0365(10) Uani 1 1 d . U . . .
H75 H 0.680611 0.602346 1.396024 0.044 Uiso 1 1 calc R U . . .
C76 C 0.6971(5) 0.63326(17) 1.3101(6) 0.0342(9) Uani 1 1 d D U . . .
C77 C 0.7808(5) 0.60485(15) 1.2400(6) 0.0341(19) Uani 1 1 d D . . . .
H77A H 0.830412 0.602707 1.230522 0.041 Uiso 1 1 calc R U . . .
H77B H 0.765140 0.590245 1.278355 0.041 Uiso 1 1 calc R U . . .
C78 C 0.7437(4) 0.60443(15) 1.1455(5) 0.0253(16) Uani 1 1 d D . . . .
C79 C 0.6769(4) 0.59541(17) 1.1387(6) 0.0306(18) Uani 1 1 d . . . . .
H79 H 0.654934 0.589630 1.193642 0.037 Uiso 1 1 calc R U . . .
C80 C 0.6417(4) 0.59475(16) 1.0522(6) 0.0285(17) Uani 1 1 d . . . . .
H80 H 0.596079 0.588591 1.048437 0.034 Uiso 1 1 calc R U . . .
C81 C 0.6738(4) 0.60317(15) 0.9713(5) 0.0257(16) Uani 1 1 d D . . . .
C82 C 0.7401(4) 0.61171(16) 0.9780(6) 0.0289(17) Uani 1 1 d . . . . .
H82 H 0.762675 0.616842 0.922742 0.035 Uiso 1 1 calc R U . . .
C83 C 0.7748(4) 0.61295(17) 1.0646(6) 0.0326(18) Uani 1 1 d . . . . .
H83 H 0.819932 0.619653 1.068340 0.039 Uiso 1 1 calc R U . . .
C84 C 0.6344(4) 0.60222(16) 0.8785(5) 0.0286(17) Uani 1 1 d D . . . .
H84A H 0.588074 0.609191 0.887797 0.034 Uiso 1 1 calc R U . . .
H84B H 0.657396 0.613485 0.833033 0.034 Uiso 1 1 calc R U . . .
O1G O 0.8149(7) 0.6289(3) 0.4831(8) 0.044(3) Uani 0.604(10) 1 d . . P A 1
O2G O 1.0033(8) 0.6487(3) 0.6844(11) 0.070(5) Uani 0.604(10) 1 d . . P A 1
N1G N 0.8843(7) 0.5972(2) 0.5390(10) 0.040(3) Uani 0.604(10) 1 d . . P A 1
C85 C 0.8669(8) 0.6230(4) 0.5313(11) 0.042(4) Uani 0.604(10) 1 d . . P A 1
C86 C 0.9082(10) 0.6412(4) 0.5842(14) 0.052(5) Uani 0.604(10) 1 d . . P A 1
H86 H 0.896452 0.658868 0.580917 0.062 Uiso 0.604(10) 1 calc R U P A 1
C87 C 0.9614(9) 0.6343(3) 0.6367(12) 0.045(4) Uani 0.604(10) 1 d . . P A 1
C88 C 0.9797(9) 0.6069(3) 0.6465(12) 0.041(4) Uani 0.604(10) 1 d . . P A 1
C89 C 1.0332(9) 0.5983(5) 0.7071(12) 0.059(6) Uani 0.604(10) 1 d . . P A 1
H89 H 1.060698 0.610067 0.742352 0.071 Uiso 0.604(10) 1 calc R U P A 1
C90 C 1.0440(10) 0.5718(4) 0.7132(12) 0.051(5) Uani 0.604(10) 1 d . . P A 1
H90 H 1.079676 0.565537 0.753481 0.061 Uiso 0.604(10) 1 calc R U P A 1
C91 C 1.0041(9) 0.5543(6) 0.6621(17) 0.045(5) Uani 0.604(10) 1 d . . P A 1
H91 H 1.012822 0.536463 0.668486 0.053 Uiso 0.604(10) 1 calc R U P A 1
C92 C 0.9523(9) 0.5625(3) 0.6025(12) 0.041(4) Uani 0.604(10) 1 d . . P A 1
H92 H 0.925871 0.550525 0.567015 0.050 Uiso 0.604(10) 1 calc R U P A 1
C93 C 0.9390(10) 0.5892(4) 0.5948(12) 0.045(4) Uani 0.604(10) 1 d . . P A 1
C94 C 0.9886(16) 0.6758(4) 0.683(3) 0.111(12) Uani 0.604(10) 1 d . . P A 1
H94A H 0.944424 0.679096 0.712725 0.133 Uiso 0.604(10) 1 calc R U P A 1
H94B H 0.985175 0.681885 0.616783 0.133 Uiso 0.604(10) 1 calc R U P A 1
C95 C 1.0465(18) 0.6904(5) 0.736(3) 0.107(12) Uani 0.604(10) 1 d . . P A 1
C96 C 1.026(2) 0.7208(8) 0.744(5) 0.23(3) Uani 0.604(10) 1 d . . P A 1
C97 C 1.052(2) 0.6797(11) 0.836(3) 0.18(2) Uani 0.604(10) 1 d . . P A 1
C98 C 1.1167(18) 0.6872(6) 0.690(4) 0.151(19) Uani 0.604(10) 1 d . . P A 1
O2W O 0.8464(17) 0.6206(7) 0.467(2) 0.090(10) Uiso 0.396(10) 1 d . . P A 2
N6S N 0.894(2) 0.5875(10) 0.623(4) 0.139(18) Uiso 0.396(10) 1 d D . P A 2
C6S C 0.940(2) 0.5751(10) 0.630(4) 0.082(12) Uiso 0.396(10) 1 d D . P A 2
C6T C 1.006(2) 0.5609(10) 0.641(4) 0.08(2) Uiso 0.396(10) 1 d D . P A 2
H6A H 1.043664 0.573173 0.650543 0.099 Uiso 0.396(10) 1 calc R U P A 2
H6B H 1.014317 0.550887 0.583486 0.099 Uiso 0.396(10) 1 calc R U P A 2
H6C H 1.004231 0.549312 0.694664 0.099 Uiso 0.396(10) 1 calc R U P A 2


#==============================================================================
_computing_data_collection
                                   'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement
                                   'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction
                                   'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution
                                      'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement
                                      'SHELXL Version 2018/3 (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 N2 2.037(6) . ?
Pd1 N1 2.059(7) . ?
Pd1 Cl2 2.301(2) . ?
Pd1 Cl1 2.310(2) . ?
Pd2 N4 2.034(6) . ?
Pd2 N3 2.053(7) . ?
Pd2 Cl3 2.3072(17) . ?
Pd2 Cl4 2.317(2) . ?
Pd3 N5 2.030(7) . ?
Pd3 N6 2.032(7) . ?
Pd3 Cl5 2.284(2) . ?
Pd3 Cl6 2.303(2) . ?
Pd4 N8 2.054(7) . ?
Pd4 N7 2.058(6) . ?
Pd4 Cl7 2.295(2) . ?
Pd4 Cl8 2.302(2) . ?
Pd5 N10 1.974(14) . ?
Pd5 N9 2.016(11) . ?
Pd5 Cl10 2.299(4) . ?
Pd5 Cl9 2.326(6) . ?
Pd6 N12 2.011(7) . ?
Pd6 N11 2.042(8) . ?
Pd6 Cl12 2.292(3) . ?
Pd6 Cl11 2.300(3) . ?
N1 C1 1.475(12) . ?
N1 C42 1.493(11) . ?
N1 H1 1.0000 . ?
N1S C1S 1.125(9) . ?
N2 C6 1.479(11) . ?
N2 C7 1.511(9) . ?
N2 H2 1.0000 . ?
N2S C2S 1.129(12) . ?
N3 C15 1.466(9) . ?
N3 C14 1.497(9) . ?
N3 H3 1.0000 . ?
N3S C3S 1.106(14) . ?
N4 C20 1.451(10) . ?
N4 C21 1.503(9) . ?
N4 H4 1.0000 . ?
N4S C4S 1.116(16) . ?
N5 C29 1.485(11) . ?
N5 C28 1.506(9) . ?
N5 H5 1.0000 . ?
N5S C5S 1.124(19) . ?
N6 C35 1.524(10) . ?
N6 C34 1.549(11) . ?
N6 H6 1.0000 . ?
N7 C43 1.455(9) . ?
N7 C84 1.505(9) . ?
N7 H7 1.0000 . ?
N7S C7S 1.125(16) . ?
N8 C48 1.460(9) . ?
N8 C49 1.496(9) . ?
N8 H8 1.0000 . ?
N9 C57 1.467(12) . ?
N9 C56 1.516(11) . ?
N9 H9 1.0000 . ?
N10 C62 1.481(12) . ?
N10 C63 1.522(13) . ?
N10 H10 1.0000 . ?
N11 C71 1.406(10) . ?
N11 C70 1.500(10) . ?
N11 H11 1.0000 . ?
N12 C76 1.444(10) . ?
N12 C77 1.519(9) . ?
N12 H12 1.0000 . ?
C1 C6 1.329(14) . ?
C1 C2 1.406(13) . ?
C1S C1T 1.473(10) . ?
C1T H1B 0.9800 . ?
C1T H1C 0.9800 . ?
C1T H1D 0.9800 . ?
C2 C3 1.376(16) . ?
C2 H2A 0.9500 . ?
C2S C2T 1.466(12) . ?
C2T H2B 0.9800 . ?
C2T H2C 0.9800 . ?
C2T H2D 0.9800 . ?
C3 C4 1.381(18) . ?
C3 H3A 0.9500 . ?
C3S C3T 1.497(15) . ?
C3T H3B 0.9800 . ?
C3T H3C 0.9800 . ?
C3T H3D 0.9800 . ?
C4 C5 1.374(15) . ?
C4 H4A 0.9500 . ?
C4S C4T 1.489(16) . ?
C4T H4B 0.9800 . ?
C4T H4C 0.9800 . ?
C4T H4D 0.9800 . ?
C5 C6 1.442(12) . ?
C5 H5A 0.9500 . ?
C5S C5T 1.510(19) . ?
C5T H5B 0.9800 . ?
C5T H5C 0.9800 . ?
C5T H5D 0.9800 . ?
C7 C8 1.493(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7S C7T 1.499(16) . ?
C7T H7C 0.9800 . ?
C7T H7D 0.9800 . ?
C7T H7E 0.9800 . ?
C8 C13 1.385(12) . ?
C8 C9 1.395(12) . ?
C9 C10 1.396(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.399(12) . ?
C11 C14 1.502(11) . ?
C12 C13 1.382(11) . ?
C12 H12A 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.382(11) . ?
C15 C16 1.383(12) . ?
C16 C17 1.394(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(11) . ?
C19 H19 0.9500 . ?
C21 C22 1.515(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.383(11) . ?
C22 C23 1.422(12) . ?
C23 C24 1.408(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(12) . ?
C25 C28 1.505(10) . ?
C26 C27 1.395(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.327(11) . ?
C29 C30 1.392(12) . ?
C30 C31 1.337(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.407(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.332(12) . ?
C33 H33 0.9500 . ?
C35 C36 1.513(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.373(14) . ?
C36 C41 1.407(12) . ?
C37 C38 1.395(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(14) . ?
C39 C42 1.499(12) . ?
C40 C41 1.382(13) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.386(11) . ?
C43 C44 1.387(11) . ?
C44 C45 1.394(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(12) . ?
C47 H47 0.9500 . ?
C49 C50 1.516(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C55 1.384(14) . ?
C50 C51 1.403(14) . ?
C51 C52 1.377(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(16) . ?
C53 C56 1.512(12) . ?
C54 C55 1.385(15) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.342(18) . ?
C57 C58 1.391(17) . ?
C58 C59 1.382(18) . ?
C58 H58 0.9500 . ?
C59 C60 1.39(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.415(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(19) . ?
C61 H61 0.9500 . ?
C63 C64 1.527(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.366(18) . ?
C64 C69 1.409(16) . ?
C65 C66 1.400(17) . ?
C65 H65 0.9500 . ?
C66 C67 1.363(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.377(16) . ?
C67 C70 1.509(11) . ?
C68 C69 1.409(15) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.336(12) . ?
C71 C72 1.489(14) . ?
C72 C73 1.425(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.370(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.337(14) . ?
C74 H74 0.9500 . ?
C75 C76 1.402(13) . ?
C75 H75 0.9500 . ?
C77 C78 1.512(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.389(12) . ?
C78 C79 1.392(12) . ?
C79 C80 1.395(12) . ?
C79 H79 0.9500 . ?
C80 C81 1.396(11) . ?
C80 H80 0.9500 . ?
C81 C82 1.375(12) . ?
C81 C84 1.511(9) . ?
C82 C83 1.393(12) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O1G C85 1.25(2) . ?
O2G C87 1.29(2) . ?
O2G C94 1.44(3) . ?
N1G C93 1.38(2) . ?
N1G C85 1.39(2) . ?
C85 C86 1.44(3) . ?
C86 C87 1.32(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.48(2) . ?
C88 C89 1.41(2) . ?
C88 C93 1.41(2) . ?
C89 C90 1.40(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.39(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.37(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.42(3) . ?
C92 H92 0.9500 . ?
C94 C95 1.55(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C97 1.53(6) . ?
C95 C98 1.55(5) . ?
C95 C96 1.64(5) . ?
N6S C6S 1.110(16) . ?
C6S C6T 1.493(16) . ?
C6T H6A 0.9800 . ?
C6T H6B 0.9800 . ?
C6T H6C 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
N2 Pd1 N1 84.8(3) . . ?
N2 Pd1 Cl2 90.0(2) . . ?
N1 Pd1 Cl2 174.74(19) . . ?
N2 Pd1 Cl1 177.2(2) . . ?
N1 Pd1 Cl1 92.95(19) . . ?
Cl2 Pd1 Cl1 92.32(8) . . ?
N4 Pd2 N3 84.6(2) . . ?
N4 Pd2 Cl3 171.76(18) . . ?
N3 Pd2 Cl3 90.95(17) . . ?
N4 Pd2 Cl4 91.02(19) . . ?
N3 Pd2 Cl4 174.66(17) . . ?
Cl3 Pd2 Cl4 93.72(7) . . ?
N5 Pd3 N6 84.1(3) . . ?
N5 Pd3 Cl5 92.4(2) . . ?
N6 Pd3 Cl5 175.7(2) . . ?
N5 Pd3 Cl6 173.0(2) . . ?
N6 Pd3 Cl6 90.8(2) . . ?
Cl5 Pd3 Cl6 92.92(9) . . ?
N8 Pd4 N7 84.4(3) . . ?
N8 Pd4 Cl7 174.6(2) . . ?
N7 Pd4 Cl7 90.55(18) . . ?
N8 Pd4 Cl8 91.5(2) . . ?
N7 Pd4 Cl8 175.53(19) . . ?
Cl7 Pd4 Cl8 93.64(8) . . ?
N10 Pd5 N9 85.3(5) . . ?
N10 Pd5 Cl10 90.9(3) . . ?
N9 Pd5 Cl10 176.1(4) . . ?
N10 Pd5 Cl9 175.0(3) . . ?
N9 Pd5 Cl9 89.7(4) . . ?
Cl10 Pd5 Cl9 94.0(2) . . ?
N12 Pd6 N11 84.4(3) . . ?
N12 Pd6 Cl12 90.7(2) . . ?
N11 Pd6 Cl12 175.0(2) . . ?
N12 Pd6 Cl11 171.7(2) . . ?
N11 Pd6 Cl11 93.0(2) . . ?
Cl12 Pd6 Cl11 92.00(11) . . ?
C1 N1 C42 114.7(7) . . ?
C1 N1 Pd1 107.8(5) . . ?
C42 N1 Pd1 116.2(6) . . ?
C1 N1 H1 105.7 . . ?
C42 N1 H1 105.7 . . ?
Pd1 N1 H1 105.7 . . ?
C6 N2 C7 113.9(6) . . ?
C6 N2 Pd1 106.8(5) . . ?
C7 N2 Pd1 110.1(5) . . ?
C6 N2 H2 108.6 . . ?
C7 N2 H2 108.6 . . ?
Pd1 N2 H2 108.6 . . ?
C15 N3 C14 113.9(6) . . ?
C15 N3 Pd2 107.5(5) . . ?
C14 N3 Pd2 117.1(5) . . ?
C15 N3 H3 105.8 . . ?
C14 N3 H3 105.8 . . ?
Pd2 N3 H3 105.8 . . ?
C20 N4 C21 114.9(6) . . ?
C20 N4 Pd2 107.5(4) . . ?
C21 N4 Pd2 111.3(4) . . ?
C20 N4 H4 107.6 . . ?
C21 N4 H4 107.6 . . ?
Pd2 N4 H4 107.6 . . ?
C29 N5 C28 113.5(6) . . ?
C29 N5 Pd3 109.6(5) . . ?
C28 N5 Pd3 118.1(5) . . ?
C29 N5 H5 104.8 . . ?
C28 N5 H5 104.8 . . ?
Pd3 N5 H5 104.8 . . ?
C35 N6 C34 113.7(7) . . ?
C35 N6 Pd3 107.7(5) . . ?
C34 N6 Pd3 109.3(4) . . ?
C35 N6 H6 108.7 . . ?
C34 N6 H6 108.7 . . ?
Pd3 N6 H6 108.7 . . ?
C43 N7 C84 115.5(6) . . ?
C43 N7 Pd4 107.6(5) . . ?
C84 N7 Pd4 110.5(5) . . ?
C43 N7 H7 107.7 . . ?
C84 N7 H7 107.7 . . ?
Pd4 N7 H7 107.7 . . ?
C48 N8 C49 114.5(7) . . ?
C48 N8 Pd4 107.9(5) . . ?
C49 N8 Pd4 114.9(5) . . ?
C48 N8 H8 106.3 . . ?
C49 N8 H8 106.3 . . ?
Pd4 N8 H8 106.3 . . ?
C57 N9 C56 114.0(10) . . ?
C57 N9 Pd5 107.0(8) . . ?
C56 N9 Pd5 109.0(7) . . ?
C57 N9 H9 108.9 . . ?
C56 N9 H9 108.9 . . ?
Pd5 N9 H9 108.9 . . ?
C62 N10 C63 111.1(10) . . ?
C62 N10 Pd5 107.9(10) . . ?
C63 N10 Pd5 119.7(8) . . ?
C62 N10 H10 105.7 . . ?
C63 N10 H10 105.7 . . ?
Pd5 N10 H10 105.7 . . ?
C71 N11 C70 113.6(7) . . ?
C71 N11 Pd6 102.2(6) . . ?
C70 N11 Pd6 118.6(6) . . ?
C71 N11 H11 107.3 . . ?
C70 N11 H11 107.3 . . ?
Pd6 N11 H11 107.3 . . ?
C76 N12 C77 110.9(7) . . ?
C76 N12 Pd6 109.3(5) . . ?
C77 N12 Pd6 119.0(5) . . ?
C76 N12 H12 105.5 . . ?
C77 N12 H12 105.5 . . ?
Pd6 N12 H12 105.5 . . ?
C6 C1 C2 120.6(9) . . ?
C6 C1 N1 118.0(8) . . ?
C2 C1 N1 121.2(9) . . ?
N1S C1S C1T 179.4(10) . . ?
C1S C1T H1B 109.5 . . ?
C1S C1T H1C 109.5 . . ?
H1B C1T H1C 109.5 . . ?
C1S C1T H1D 109.5 . . ?
H1B C1T H1D 109.5 . . ?
H1C C1T H1D 109.5 . . ?
C3 C2 C1 119.1(11) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
N2S C2S C2T 176.2(16) . . ?
C2S C2T H2B 109.5 . . ?
C2S C2T H2C 109.5 . . ?
H2B C2T H2C 109.5 . . ?
C2S C2T H2D 109.5 . . ?
H2B C2T H2D 109.5 . . ?
H2C C2T H2D 109.5 . . ?
C2 C3 C4 120.7(11) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
N3S C3S C3T 178(3) . . ?
C3S C3T H3B 109.5 . . ?
C3S C3T H3C 109.5 . . ?
H3B C3T H3C 109.5 . . ?
C3S C3T H3D 109.5 . . ?
H3B C3T H3D 109.5 . . ?
H3C C3T H3D 109.5 . . ?
C5 C4 C3 120.7(10) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
N4S C4S C4T 173(4) . . ?
C4S C4T H4B 109.5 . . ?
C4S C4T H4C 109.5 . . ?
H4B C4T H4C 109.5 . . ?
C4S C4T H4D 109.5 . . ?
H4B C4T H4D 109.5 . . ?
H4C C4T H4D 109.5 . . ?
C4 C5 C6 117.8(10) . . ?
C4 C5 H5A 121.1 . . ?
C6 C5 H5A 121.1 . . ?
N5S C5S C5T 157(6) . . ?
C5S C5T H5B 109.5 . . ?
C5S C5T H5C 109.5 . . ?
H5B C5T H5C 109.5 . . ?
C5S C5T H5D 109.5 . . ?
H5B C5T H5D 109.5 . . ?
H5C C5T H5D 109.5 . . ?
C1 C6 C5 120.9(9) . . ?
C1 C6 N2 119.8(8) . . ?
C5 C6 N2 119.3(8) . . ?
C8 C7 N2 113.4(6) . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N7S C7S C7T 161(4) . . ?
C7S C7T H7C 109.5 . . ?
C7S C7T H7D 109.5 . . ?
H7C C7T H7D 109.5 . . ?
C7S C7T H7E 109.5 . . ?
H7C C7T H7E 109.5 . . ?
H7D C7T H7E 109.5 . . ?
C13 C8 C9 117.9(7) . . ?
C13 C8 C7 121.4(8) . . ?
C9 C8 C7 120.6(7) . . ?
C8 C9 C10 120.9(7) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 120.3(8) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 118.9(7) . . ?
C10 C11 C14 121.5(8) . . ?
C12 C11 C14 119.6(7) . . ?
C13 C12 C11 119.9(7) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 122.1(8) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
N3 C14 C11 111.4(6) . . ?
N3 C14 H14A 109.3 . . ?
C11 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
C11 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C20 C15 C16 120.3(7) . . ?
C20 C15 N3 117.7(7) . . ?
C16 C15 N3 121.9(7) . . ?
C15 C16 C17 119.8(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.3(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 121.0(8) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.7(8) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 119.6(7) . . ?
C15 C20 N4 118.1(7) . . ?
C19 C20 N4 122.3(7) . . ?
N4 C21 C22 111.9(6) . . ?
N4 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N4 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 120.1(7) . . ?
C27 C22 C21 119.5(7) . . ?
C23 C22 C21 120.1(7) . . ?
C24 C23 C22 117.4(7) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C25 C24 C23 121.7(8) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 120.0(7) . . ?
C26 C25 C28 118.7(8) . . ?
C24 C25 C28 121.2(8) . . ?
C25 C26 C27 119.3(8) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C26 121.3(8) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C25 C28 N5 111.1(6) . . ?
C25 C28 H28A 109.4 . . ?
N5 C28 H28A 109.4 . . ?
C25 C28 H28B 109.4 . . ?
N5 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C34 C29 C30 118.5(8) . . ?
C34 C29 N5 120.0(8) . . ?
C30 C29 N5 121.4(7) . . ?
C31 C30 C29 118.3(8) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 121.1(9) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 119.9(9) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 115.9(9) . . ?
C34 C33 H33 122.1 . . ?
C32 C33 H33 122.1 . . ?
C29 C34 C33 126.3(9) . . ?
C29 C34 N6 114.5(7) . . ?
C33 C34 N6 119.1(7) . . ?
C36 C35 N6 114.5(7) . . ?
C36 C35 H35A 108.6 . . ?
N6 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
N6 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C41 118.5(8) . . ?
C37 C36 C35 124.0(8) . . ?
C41 C36 C35 117.4(9) . . ?
C36 C37 C38 121.6(8) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C39 119.9(9) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C40 118.8(8) . . ?
C38 C39 C42 122.6(9) . . ?
C40 C39 C42 118.5(8) . . ?
C41 C40 C39 120.7(8) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C36 120.5(9) . . ?
C40 C41 H41 119.8 . . ?
C36 C41 H41 119.8 . . ?
N1 C42 C39 111.2(7) . . ?
N1 C42 H42A 109.4 . . ?
C39 C42 H42A 109.4 . . ?
N1 C42 H42B 109.4 . . ?
C39 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C48 C43 C44 120.5(7) . . ?
C48 C43 N7 118.0(7) . . ?
C44 C43 N7 121.5(7) . . ?
C43 C44 C45 119.1(7) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 119.7(8) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 121.0(8) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 119.3(8) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C43 C48 C47 120.3(7) . . ?
C43 C48 N8 118.3(7) . . ?
C47 C48 N8 121.4(7) . . ?
N8 C49 C50 111.0(6) . . ?
N8 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
N8 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C55 C50 C51 119.2(10) . . ?
C55 C50 C49 122.2(9) . . ?
C51 C50 C49 118.6(9) . . ?
C52 C51 C50 120.3(10) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.3(11) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 119.4(10) . . ?
C54 C53 C56 121.4(11) . . ?
C52 C53 C56 119.2(11) . . ?
C53 C54 C55 120.7(11) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 120.2(10) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C53 C56 N9 111.8(9) . . ?
C53 C56 H56A 109.3 . . ?
N9 C56 H56A 109.3 . . ?
C53 C56 H56B 109.3 . . ?
N9 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
C62 C57 C58 123.8(12) . . ?
C62 C57 N9 116.6(11) . . ?
C58 C57 N9 119.5(13) . . ?
C59 C58 C57 119.3(14) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 118.8(13) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C59 C60 C61 119.8(14) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 120.7(14) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C57 C62 C61 117.6(11) . . ?
C57 C62 N10 118.2(13) . . ?
C61 C62 N10 123.2(13) . . ?
N10 C63 C64 112.6(11) . . ?
N10 C63 H63A 109.1 . . ?
C64 C63 H63A 109.1 . . ?
N10 C63 H63B 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 C69 118.5(10) . . ?
C65 C64 C63 121.2(11) . . ?
C69 C64 C63 120.3(12) . . ?
C64 C65 C66 120.8(11) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C67 C66 C65 121.6(13) . . ?
C67 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C66 C67 C68 118.3(10) . . ?
C66 C67 C70 119.1(10) . . ?
C68 C67 C70 122.7(10) . . ?
C67 C68 C69 121.5(11) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C64 C69 C68 119.1(12) . . ?
C64 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
N11 C70 C67 113.4(9) . . ?
N11 C70 H70A 108.9 . . ?
C67 C70 H70A 108.9 . . ?
N11 C70 H70B 108.9 . . ?
C67 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C76 C71 N11 126.7(9) . . ?
C76 C71 C72 114.9(8) . . ?
N11 C71 C72 118.2(8) . . ?
C73 C72 C71 119.7(9) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C72 118.6(10) . . ?
C74 C73 H73 120.7 . . ?
C72 C73 H73 120.7 . . ?
C75 C74 C73 122.4(10) . . ?
C75 C74 H74 118.8 . . ?
C73 C74 H74 118.8 . . ?
C74 C75 C76 119.3(9) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C71 C76 C75 124.8(9) . . ?
C71 C76 N12 111.8(8) . . ?
C75 C76 N12 123.2(8) . . ?
C78 C77 N12 112.0(6) . . ?
C78 C77 H77A 109.2 . . ?
N12 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
N12 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C83 C78 C79 118.8(7) . . ?
C83 C78 C77 121.3(8) . . ?
C79 C78 C77 119.8(7) . . ?
C78 C79 C80 120.8(7) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C79 C80 C81 119.8(8) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C82 C81 C80 119.2(7) . . ?
C82 C81 C84 122.1(7) . . ?
C80 C81 C84 118.7(7) . . ?
C81 C82 C83 121.1(7) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C78 C83 C82 120.2(8) . . ?
C78 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
N7 C84 C81 114.3(6) . . ?
N7 C84 H84A 108.7 . . ?
C81 C84 H84A 108.7 . . ?
N7 C84 H84B 108.7 . . ?
C81 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
C87 O2G C94 115.9(18) . . ?
C93 N1G C85 121.4(14) . . ?
O1G C85 N1G 118.3(16) . . ?
O1G C85 C86 124.2(18) . . ?
N1G C85 C86 117.4(15) . . ?
C87 C86 C85 122.7(18) . . ?
C87 C86 H86 118.6 . . ?
C85 C86 H86 118.6 . . ?
O2G C87 C86 128.5(19) . . ?
O2G C87 C88 111.3(16) . . ?
C86 C87 C88 120.3(16) . . ?
C89 C88 C93 120.8(18) . . ?
C89 C88 C87 122.5(17) . . ?
C93 C88 C87 116.6(16) . . ?
C90 C89 C88 117.3(19) . . ?
C90 C89 H89 121.4 . . ?
C88 C89 H89 121.4 . . ?
C91 C90 C89 122.1(19) . . ?
C91 C90 H90 119.0 . . ?
C89 C90 H90 119.0 . . ?
C92 C91 C90 121(2) . . ?
C92 C91 H91 119.5 . . ?
C90 C91 H91 119.5 . . ?
C91 C92 C93 119(2) . . ?
C91 C92 H92 120.5 . . ?
C93 C92 H92 120.5 . . ?
N1G C93 C88 121.6(17) . . ?
N1G C93 C92 118.6(16) . . ?
C88 C93 C92 119.8(18) . . ?
O2G C94 C95 109(2) . . ?
O2G C94 H94A 109.8 . . ?
C95 C94 H94A 109.8 . . ?
O2G C94 H94B 109.8 . . ?
C95 C94 H94B 109.8 . . ?
H94A C94 H94B 108.3 . . ?
C97 C95 C94 108(3) . . ?
C97 C95 C98 109(3) . . ?
C94 C95 C98 113(3) . . ?
C97 C95 C96 108(4) . . ?
C94 C95 C96 109(3) . . ?
C98 C95 C96 111(3) . . ?
N6S C6S C6T 174(6) . . ?
C6S C6T H6A 109.5 . . ?
C6S C6T H6B 109.5 . . ?
H6A C6T H6B 109.5 . . ?
C6S C6T H6C 109.5 . . ?
H6A C6T H6C 109.5 . . ?
H6B C6T H6C 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
C42 N1 C1 C6 -125.9(9) . . . . ?
Pd1 N1 C1 C6 5.3(9) . . . . ?
C42 N1 C1 C2 58.9(11) . . . . ?
Pd1 N1 C1 C2 -169.9(8) . . . . ?
C6 C1 C2 C3 -0.1(16) . . . . ?
N1 C1 C2 C3 175.0(10) . . . . ?
C1 C2 C3 C4 -2.4(19) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -1.5(17) . . . . ?
C2 C1 C6 C5 1.8(14) . . . . ?
N1 C1 C6 C5 -173.4(8) . . . . ?
C2 C1 C6 N2 -176.8(8) . . . . ?
N1 C1 C6 N2 7.9(12) . . . . ?
C4 C5 C6 C1 -1.1(14) . . . . ?
C4 C5 C6 N2 177.6(9) . . . . ?
C7 N2 C6 C1 104.9(9) . . . . ?
Pd1 N2 C6 C1 -16.8(9) . . . . ?
C7 N2 C6 C5 -73.8(9) . . . . ?
Pd1 N2 C6 C5 164.5(6) . . . . ?
C6 N2 C7 C8 63.4(9) . . . . ?
Pd1 N2 C7 C8 -176.7(6) . . . . ?
N2 C7 C8 C13 73.4(10) . . . . ?
N2 C7 C8 C9 -102.9(9) . . . . ?
C13 C8 C9 C10 0.2(12) . . . . ?
C7 C8 C9 C10 176.6(7) . . . . ?
C8 C9 C10 C11 1.1(12) . . . . ?
C9 C10 C11 C12 -2.1(12) . . . . ?
C9 C10 C11 C14 178.2(7) . . . . ?
C10 C11 C12 C13 2.0(12) . . . . ?
C14 C11 C12 C13 -178.3(7) . . . . ?
C11 C12 C13 C8 -0.8(13) . . . . ?
C9 C8 C13 C12 -0.3(12) . . . . ?
C7 C8 C13 C12 -176.7(8) . . . . ?
C15 N3 C14 C11 73.7(9) . . . . ?
Pd2 N3 C14 C11 -52.9(8) . . . . ?
C10 C11 C14 N3 -84.7(9) . . . . ?
C12 C11 C14 N3 95.7(9) . . . . ?
C14 N3 C15 C20 -122.8(7) . . . . ?
Pd2 N3 C15 C20 8.7(7) . . . . ?
C14 N3 C15 C16 61.0(9) . . . . ?
Pd2 N3 C15 C16 -167.6(6) . . . . ?
C20 C15 C16 C17 -2.5(12) . . . . ?
N3 C15 C16 C17 173.7(7) . . . . ?
C15 C16 C17 C18 -1.4(13) . . . . ?
C16 C17 C18 C19 2.7(13) . . . . ?
C17 C18 C19 C20 0.0(12) . . . . ?
C16 C15 C20 C19 5.2(10) . . . . ?
N3 C15 C20 C19 -171.2(6) . . . . ?
C16 C15 C20 N4 -175.8(6) . . . . ?
N3 C15 C20 N4 7.9(9) . . . . ?
C18 C19 C20 C15 -3.9(11) . . . . ?
C18 C19 C20 N4 177.1(7) . . . . ?
C21 N4 C20 C15 104.3(7) . . . . ?
Pd2 N4 C20 C15 -20.2(7) . . . . ?
C21 N4 C20 C19 -76.7(8) . . . . ?
Pd2 N4 C20 C19 158.8(6) . . . . ?
C20 N4 C21 C22 67.4(8) . . . . ?
Pd2 N4 C21 C22 -170.1(5) . . . . ?
N4 C21 C22 C27 80.6(9) . . . . ?
N4 C21 C22 C23 -92.6(8) . . . . ?
C27 C22 C23 C24 2.1(11) . . . . ?
C21 C22 C23 C24 175.2(7) . . . . ?
C22 C23 C24 C25 0.4(12) . . . . ?
C23 C24 C25 C26 -1.4(12) . . . . ?
C23 C24 C25 C28 177.8(7) . . . . ?
C24 C25 C26 C27 -0.1(11) . . . . ?
C28 C25 C26 C27 -179.3(7) . . . . ?
C23 C22 C27 C26 -3.7(11) . . . . ?
C21 C22 C27 C26 -176.9(7) . . . . ?
C25 C26 C27 C22 2.7(11) . . . . ?
C26 C25 C28 N5 103.9(8) . . . . ?
C24 C25 C28 N5 -75.3(10) . . . . ?
C29 N5 C28 C25 77.7(9) . . . . ?
Pd3 N5 C28 C25 -52.5(9) . . . . ?
C28 N5 C29 C34 -128.6(7) . . . . ?
Pd3 N5 C29 C34 5.7(8) . . . . ?
C28 N5 C29 C30 55.6(9) . . . . ?
Pd3 N5 C29 C30 -170.1(6) . . . . ?
C34 C29 C30 C31 -0.5(12) . . . . ?
N5 C29 C30 C31 175.3(7) . . . . ?
C29 C30 C31 C32 -0.1(13) . . . . ?
C30 C31 C32 C33 -0.1(14) . . . . ?
C31 C32 C33 C34 0.8(13) . . . . ?
C30 C29 C34 C33 1.4(12) . . . . ?
N5 C29 C34 C33 -174.6(7) . . . . ?
C30 C29 C34 N6 -177.6(7) . . . . ?
N5 C29 C34 N6 6.5(10) . . . . ?
C32 C33 C34 C29 -1.5(13) . . . . ?
C32 C33 C34 N6 177.4(7) . . . . ?
C35 N6 C34 C29 105.0(8) . . . . ?
Pd3 N6 C34 C29 -15.3(7) . . . . ?
C35 N6 C34 C33 -74.1(9) . . . . ?
Pd3 N6 C34 C33 165.6(6) . . . . ?
C34 N6 C35 C36 73.6(9) . . . . ?
Pd3 N6 C35 C36 -165.1(6) . . . . ?
N6 C35 C36 C37 -100.4(10) . . . . ?
N6 C35 C36 C41 82.7(10) . . . . ?
C41 C36 C37 C38 -0.3(14) . . . . ?
C35 C36 C37 C38 -177.1(8) . . . . ?
C36 C37 C38 C39 1.6(14) . . . . ?
C37 C38 C39 C40 -2.1(13) . . . . ?
C37 C38 C39 C42 174.4(8) . . . . ?
C38 C39 C40 C41 1.5(13) . . . . ?
C42 C39 C40 C41 -175.2(8) . . . . ?
C39 C40 C41 C36 -0.2(14) . . . . ?
C37 C36 C41 C40 -0.4(14) . . . . ?
C35 C36 C41 C40 176.7(8) . . . . ?
C1 N1 C42 C39 78.8(10) . . . . ?
Pd1 N1 C42 C39 -48.2(9) . . . . ?
C38 C39 C42 N1 -86.5(11) . . . . ?
C40 C39 C42 N1 90.0(10) . . . . ?
C84 N7 C43 C48 -107.0(8) . . . . ?
Pd4 N7 C43 C48 16.9(9) . . . . ?
C84 N7 C43 C44 72.7(9) . . . . ?
Pd4 N7 C43 C44 -163.4(7) . . . . ?
C48 C43 C44 C45 0.1(13) . . . . ?
N7 C43 C44 C45 -179.6(8) . . . . ?
C43 C44 C45 C46 1.5(14) . . . . ?
C44 C45 C46 C47 -1.3(15) . . . . ?
C45 C46 C47 C48 -0.6(16) . . . . ?
C44 C43 C48 C47 -2.0(14) . . . . ?
N7 C43 C48 C47 177.7(8) . . . . ?
C44 C43 C48 N8 175.9(8) . . . . ?
N7 C43 C48 N8 -4.5(12) . . . . ?
C46 C47 C48 C43 2.2(15) . . . . ?
C46 C47 C48 N8 -175.6(9) . . . . ?
C49 N8 C48 C43 118.6(9) . . . . ?
Pd4 N8 C48 C43 -10.6(10) . . . . ?
C49 N8 C48 C47 -63.6(12) . . . . ?
Pd4 N8 C48 C47 167.2(8) . . . . ?
C48 N8 C49 C50 -77.4(9) . . . . ?
Pd4 N8 C49 C50 48.3(9) . . . . ?
N8 C49 C50 C55 93.5(10) . . . . ?
N8 C49 C50 C51 -87.4(9) . . . . ?
C55 C50 C51 C52 -1.4(13) . . . . ?
C49 C50 C51 C52 179.5(8) . . . . ?
C50 C51 C52 C53 1.3(14) . . . . ?
C51 C52 C53 C54 -0.9(15) . . . . ?
C51 C52 C53 C56 176.6(9) . . . . ?
C52 C53 C54 C55 0.6(15) . . . . ?
C56 C53 C54 C55 -176.8(9) . . . . ?
C51 C50 C55 C54 1.1(13) . . . . ?
C49 C50 C55 C54 -179.8(8) . . . . ?
C53 C54 C55 C50 -0.7(14) . . . . ?
C54 C53 C56 N9 96.6(13) . . . . ?
C52 C53 C56 N9 -80.8(14) . . . . ?
C57 N9 C56 C53 -61.6(15) . . . . ?
Pd5 N9 C56 C53 178.9(9) . . . . ?
C56 N9 C57 C62 -100.2(12) . . . . ?
Pd5 N9 C57 C62 20.4(11) . . . . ?
C56 N9 C57 C58 83.4(13) . . . . ?
Pd5 N9 C57 C58 -156.0(8) . . . . ?
C62 C57 C58 C59 1.3(16) . . . . ?
N9 C57 C58 C59 177.4(10) . . . . ?
C57 C58 C59 C60 -1.2(15) . . . . ?
C58 C59 C60 C61 0.2(16) . . . . ?
C59 C60 C61 C62 0.8(16) . . . . ?
C58 C57 C62 C61 -0.2(15) . . . . ?
N9 C57 C62 C61 -176.5(10) . . . . ?
C58 C57 C62 N10 168.4(10) . . . . ?
N9 C57 C62 N10 -7.8(14) . . . . ?
C60 C61 C62 C57 -0.8(16) . . . . ?
C60 C61 C62 N10 -168.9(12) . . . . ?
C63 N10 C62 C57 123.8(12) . . . . ?
Pd5 N10 C62 C57 -9.3(12) . . . . ?
C63 N10 C62 C61 -68.2(14) . . . . ?
Pd5 N10 C62 C61 158.7(10) . . . . ?
C62 N10 C63 C64 -88.9(14) . . . . ?
Pd5 N10 C63 C64 38.0(13) . . . . ?
N10 C63 C64 C65 -82.1(16) . . . . ?
N10 C63 C64 C69 97.4(16) . . . . ?
C69 C64 C65 C66 -5(2) . . . . ?
C63 C64 C65 C66 174.2(13) . . . . ?
C64 C65 C66 C67 2(2) . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C65 C66 C67 C70 -178.2(12) . . . . ?
C66 C67 C68 C69 -1(2) . . . . ?
C70 C67 C68 C69 178.9(11) . . . . ?
C65 C64 C69 C68 6(2) . . . . ?
C63 C64 C69 C68 -173.7(12) . . . . ?
C67 C68 C69 C64 -3(2) . . . . ?
C71 N11 C70 C67 176.6(8) . . . . ?
Pd6 N11 C70 C67 -63.4(10) . . . . ?
C66 C67 C70 N11 -81.3(14) . . . . ?
C68 C67 C70 N11 99.1(13) . . . . ?
C70 N11 C71 C76 109.3(10) . . . . ?
Pd6 N11 C71 C76 -19.7(10) . . . . ?
C70 N11 C71 C72 -64.3(10) . . . . ?
Pd6 N11 C71 C72 166.7(6) . . . . ?
C76 C71 C72 C73 5.4(12) . . . . ?
N11 C71 C72 C73 179.7(8) . . . . ?
C71 C72 C73 C74 -2.9(13) . . . . ?
C72 C73 C74 C75 -0.3(14) . . . . ?
C73 C74 C75 C76 0.8(14) . . . . ?
N11 C71 C76 C75 -178.9(8) . . . . ?
C72 C71 C76 C75 -5.2(13) . . . . ?
N11 C71 C76 N12 4.6(12) . . . . ?
C72 C71 C76 N12 178.3(7) . . . . ?
C74 C75 C76 C71 2.3(14) . . . . ?
C74 C75 C76 N12 178.4(8) . . . . ?
C77 N12 C76 C71 -119.0(8) . . . . ?
Pd6 N12 C76 C71 14.2(8) . . . . ?
C77 N12 C76 C75 64.5(10) . . . . ?
Pd6 N12 C76 C75 -162.4(7) . . . . ?
C76 N12 C77 C78 60.2(9) . . . . ?
Pd6 N12 C77 C78 -67.8(9) . . . . ?
N12 C77 C78 C83 91.4(10) . . . . ?
N12 C77 C78 C79 -88.5(9) . . . . ?
C83 C78 C79 C80 0.4(13) . . . . ?
C77 C78 C79 C80 -179.8(8) . . . . ?
C78 C79 C80 C81 0.1(13) . . . . ?
C79 C80 C81 C82 0.8(12) . . . . ?
C79 C80 C81 C84 180.0(7) . . . . ?
C80 C81 C82 C83 -2.4(13) . . . . ?
C84 C81 C82 C83 178.5(8) . . . . ?
C79 C78 C83 C82 -1.9(13) . . . . ?
C77 C78 C83 C82 178.3(8) . . . . ?
C81 C82 C83 C78 2.9(13) . . . . ?
C43 N7 C84 C81 -62.4(9) . . . . ?
Pd4 N7 C84 C81 175.2(5) . . . . ?
C82 C81 C84 N7 103.1(9) . . . . ?
C80 C81 C84 N7 -75.9(9) . . . . ?
C93 N1G C85 O1G -176.6(15) . . . . ?
C93 N1G C85 C86 0(2) . . . . ?
O1G C85 C86 C87 177.7(18) . . . . ?
N1G C85 C86 C87 1(3) . . . . ?
C94 O2G C87 C86 2(3) . . . . ?
C94 O2G C87 C88 -178(2) . . . . ?
C85 C86 C87 O2G 177.4(18) . . . . ?
C85 C86 C87 C88 -2(3) . . . . ?
O2G C87 C88 C89 5(2) . . . . ?
C86 C87 C88 C89 -175.4(18) . . . . ?
O2G C87 C88 C93 -177.9(16) . . . . ?
C86 C87 C88 C93 2(3) . . . . ?
C93 C88 C89 C90 0(2) . . . . ?
C87 C88 C89 C90 177.5(16) . . . . ?
C88 C89 C90 C91 0(3) . . . . ?
C89 C90 C91 C92 0(3) . . . . ?
C90 C91 C92 C93 -1(3) . . . . ?
C85 N1G C93 C88 0(2) . . . . ?
C85 N1G C93 C92 177.5(15) . . . . ?
C89 C88 C93 N1G 176.7(15) . . . . ?
C87 C88 C93 N1G -1(2) . . . . ?
C89 C88 C93 C92 -1(2) . . . . ?
C87 C88 C93 C92 -178.4(15) . . . . ?
C91 C92 C93 N1G -176.3(16) . . . . ?
C91 C92 C93 C88 1(3) . . . . ?
C87 O2G C94 C95 -176(3) . . . . ?
O2G C94 C95 C97 -57(4) . . . . ?
O2G C94 C95 C98 62(4) . . . . ?
O2G C94 C95 C96 -174(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 N1S . . 3_767 2.932(10) 1.000(6) 2.046(7) 146.4(5) no
N2 H2 Cl2 . . 3_767 3.209(7) 1.000(7) 2.300(2) 150.6(4) no
N3 H3 Cl7 . . 3_667 3.238(6) 1.000(6) 2.377(2) 143.7(4) no
N4 H4 Cl3 . . 3_667 3.291(6) 1.000(6) 2.3419(18) 158.1(3) no
N5 H5 Cl3 . . 1_554 3.107(6) 1.000(6) 2.1604(16) 157.2(4) no
N6 H6 Cl1 . . 3_766 3.260(7) 1.000(7) 2.443(2) 138.5(4) no
N9 H9 O1W . . . 2.958(17) 1.000(11) 1.970(13) 169.5(8) no
N10 H10 Cl11 . . 4_575 3.217(11) 1.000(10) 2.295(3) 152.7(8) no
N11 H11 Cl10 . . 4_576 3.204(8) 1.000(7) 2.312(4) 148.0(4) no
N12 H12 O1G^a . . 1_556 2.831(14) 1.000(7) 1.854(12) 164.8(6) no
N12 H12 O2W^b . . 1_556 2.911 1.000(7) 1.920 170.7 no

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







#==============================================================================
#     End of CIF
#==============================================================================
