# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 1510761'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 Br2 N2 Pd'
_chemical_formula_structural     ?
_chemical_formula_sum            'C22 H24 Br2 N2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         582.63
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.9980(9)
_cell_length_b                   11.2086(8)
_cell_length_c                   14.9044(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.191(3)
_cell_angle_gamma                90
_cell_volume                     2105.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.4319
_cell_measurement_theta_max      30.6093
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            red-orange

_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.183
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    4.687
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_T_max  0.7461

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           2-30 s per frame
dx                                  34 mm
3552 frames measured in 15 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            67398
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6080
# number of observed reflections (> n sig(I))
_reflns_number_gt                5991
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0155P)²+0.7753P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.040(4)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration unk

_refine_ls_number_reflns         6080
_refine_ls_number_parameters     249
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0373
_refine_ls_wR_factor_gt          0.0372
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.080

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.46836(2) 0.17063(2) 0.47403(2) 1.000 0.0079(1) d . . .
Br1 Br Uani 0.43594(2) -0.04616(2) 0.44504(2) 1.000 0.0135(1) d . . .
Br2 Br Uani 0.36956(2) 0.16188(2) 0.59776(2) 1.000 0.0181(1) d . . .
N1 N Uani 0.60376(16) 0.35961(19) 0.45240(14) 1.000 0.0096(5) d . . .
N2 N Uani 0.54755(16) 0.41302(19) 0.57074(14) 1.000 0.0096(5) d . . .
C1 C Uani 0.53589(19) 0.1895(2) 0.36833(17) 1.000 0.0092(6) d . . .
C2 C Uani 0.51041(19) 0.1168(2) 0.28934(17) 1.000 0.0118(6) d . . .
C3 C Uani 0.5495(2) 0.1146(2) 0.21005(18) 1.000 0.0162(7) d . . .
C4 C Uani 0.6341(3) 0.1768(2) 0.1914(2) 1.000 0.0185(8) d . . .
C5 C Uani 0.6961(2) 0.2633(2) 0.24632(19) 1.000 0.0166(7) d . . .
C6 C Uani 0.6813(2) 0.3161(2) 0.32669(19) 1.000 0.0135(7) d . . .
C7 C Uani 0.60727(18) 0.2873(2) 0.37668(16) 1.000 0.0097(6) d . . .
C8 C Uani 0.53409(19) 0.3283(2) 0.50451(17) 1.000 0.0089(6) d . . .
C9 C Uani 0.6607(2) 0.4625(2) 0.48624(18) 1.000 0.0124(6) d . . .
C10 C Uani 0.62443(19) 0.4954(2) 0.55997(17) 1.000 0.0119(6) d . . .
C11 C Uani 0.49726(18) 0.4247(2) 0.64669(16) 1.000 0.0095(6) d . . .
C12 C Uani 0.41197(19) 0.5041(2) 0.63597(18) 1.000 0.0121(6) d . . .
C13 C Uani 0.3695(2) 0.5209(3) 0.71263(19) 1.000 0.0167(7) d . . .
C14 C Uani 0.4105(2) 0.4615(3) 0.79492(19) 1.000 0.0190(7) d . . .
C15 C Uani 0.4950(2) 0.3830(2) 0.80316(18) 1.000 0.0154(7) d . . .
C16 C Uani 0.54055(19) 0.3634(2) 0.72900(17) 1.000 0.0105(6) d . . .
C17 C Uani 0.3637(2) 0.5665(3) 0.54551(19) 1.000 0.0178(7) d . . .
C18 C Uani 0.2675(3) 0.4997(3) 0.4923(2) 1.000 0.0330(10) d . . .
C19 C Uani 0.3329(3) 0.6971(3) 0.5599(3) 1.000 0.0367(10) d . . .
C20 C Uani 0.63289(19) 0.2774(2) 0.73685(18) 1.000 0.0130(6) d . . .
C21 C Uani 0.6318(3) 0.1778(3) 0.8061(3) 1.000 0.0288(10) d . . .
C22 C Uani 0.7390(2) 0.3433(3) 0.7640(3) 1.000 0.0256(9) d . . .
H2 H Uiso 0.45720 0.05890 0.28990 1.000 0.0140 c RU . .
H3 H Uiso 0.51290 0.06320 0.16210 1.000 0.0190 c RU . .
H4 H Uiso 0.65180 0.15830 0.13480 1.000 0.0220 c RU . .
H5 H Uiso 0.75630 0.28970 0.22640 1.000 0.0200 c RU . .
H6 H Uiso 0.72770 0.38020 0.35050 1.000 0.0160 c RU . .
H9 H Uiso 0.71360 0.50090 0.46250 1.000 0.0150 c RU . .
H10 H Uiso 0.64720 0.56310 0.59810 1.000 0.0140 c RU . .
H13 H Uiso 0.31150 0.57400 0.70810 1.000 0.0200 c RU . .
H14 H Uiso 0.38060 0.47440 0.84620 1.000 0.0230 c RU . .
H15 H Uiso 0.52210 0.34230 0.86000 1.000 0.0180 c RU . .
H17 H Uiso 0.41750 0.56720 0.50770 1.000 0.0210 c RU . .
H18A H Uiso 0.23790 0.54030 0.43340 1.000 0.0500 c RU . .
H18B H Uiso 0.21410 0.49700 0.52860 1.000 0.0500 c RU . .
H18C H Uiso 0.28790 0.41820 0.48020 1.000 0.0500 c RU . .
H19A H Uiso 0.32120 0.74040 0.50110 1.000 0.0550 c RU . .
H19B H Uiso 0.39030 0.73540 0.60590 1.000 0.0550 c RU . .
H19C H Uiso 0.26770 0.69830 0.58180 1.000 0.0550 c RU . .
H20 H Uiso 0.62670 0.24020 0.67480 1.000 0.0160 c RU . .
H21A H Uiso 0.56140 0.14070 0.79240 1.000 0.0430 c RU . .
H21B H Uiso 0.64820 0.21090 0.86880 1.000 0.0430 c RU . .
H21C H Uiso 0.68510 0.11770 0.80160 1.000 0.0430 c RU . .
H22A H Uiso 0.79700 0.28670 0.76590 1.000 0.0380 c RU . .
H22B H Uiso 0.74730 0.37950 0.82520 1.000 0.0380 c RU . .
H22C H Uiso 0.74070 0.40570 0.71840 1.000 0.0380 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Br1 2.4859(4) . . yes
Pd1 Br2 2.4941(4) . . yes
Pd1 C1 1.994(3) . . yes
Pd1 C8 1.967(2) . . yes
N1 C7 1.399(3) . . yes
N1 C8 1.375(3) . . yes
N1 C9 1.396(3) . . yes
N2 C8 1.350(3) . . yes
N2 C10 1.398(3) . . yes
N2 C11 1.445(3) . . yes
C1 C2 1.403(3) . . no
C1 C7 1.422(3) . . no
C2 C3 1.396(4) . . no
C3 C4 1.387(4) . . no
C4 C5 1.391(4) . . no
C5 C6 1.391(4) . . no
C6 C7 1.392(4) . . no
C9 C10 1.349(4) . . no
C11 C12 1.400(3) . . no
C11 C16 1.398(3) . . no
C12 C13 1.398(4) . . no
C12 C17 1.512(4) . . no
C13 C14 1.382(4) . . no
C14 C15 1.389(4) . . no
C15 C16 1.393(4) . . no
C16 C20 1.521(3) . . no
C17 C18 1.506(5) . . no
C17 C19 1.546(5) . . no
C20 C21 1.523(5) . . no
C20 C22 1.529(4) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C17 H17 1.0000 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20 1.0000 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Pd1 Br2 89.66(1) . . . yes
Br1 Pd1 C1 93.16(7) . . . yes
Br1 Pd1 C8 164.56(7) . . . yes
Br2 Pd1 C1 174.06(7) . . . yes
Br2 Pd1 C8 97.92(7) . . . yes
C1 Pd1 C8 80.60(10) . . . yes
C7 N1 C8 117.6(2) . . . yes
C7 N1 C9 130.6(2) . . . yes
C8 N1 C9 111.8(2) . . . yes
C8 N2 C10 110.4(2) . . . yes
C8 N2 C11 129.4(2) . . . yes
C10 N2 C11 120.2(2) . . . yes
Pd1 C1 C2 122.84(18) . . . yes
Pd1 C1 C7 114.64(17) . . . yes
C2 C1 C7 122.4(2) . . . no
C1 C2 C3 131.3(2) . . . no
C2 C3 C4 129.2(2) . . . no
C3 C4 C5 127.3(3) . . . no
C4 C5 C6 128.4(3) . . . no
C5 C6 C7 128.5(2) . . . no
N1 C7 C1 111.6(2) . . . yes
N1 C7 C6 117.5(2) . . . yes
C1 C7 C6 130.8(2) . . . no
Pd1 C8 N1 114.06(17) . . . yes
Pd1 C8 N2 140.54(19) . . . yes
N1 C8 N2 104.4(2) . . . yes
N1 C9 C10 105.1(2) . . . yes
N2 C10 C9 108.4(2) . . . yes
N2 C11 C12 117.8(2) . . . yes
N2 C11 C16 118.7(2) . . . yes
C12 C11 C16 123.3(2) . . . no
C11 C12 C13 116.9(2) . . . no
C11 C12 C17 122.7(2) . . . no
C13 C12 C17 120.4(2) . . . no
C12 C13 C14 121.1(3) . . . no
C13 C14 C15 120.5(3) . . . no
C14 C15 C16 120.7(2) . . . no
C11 C16 C15 117.4(2) . . . no
C11 C16 C20 121.3(2) . . . no
C15 C16 C20 121.3(2) . . . no
C12 C17 C18 110.4(2) . . . no
C12 C17 C19 112.3(3) . . . no
C18 C17 C19 109.5(3) . . . no
C16 C20 C21 112.2(2) . . . no
C16 C20 C22 111.0(2) . . . no
C21 C20 C22 109.4(3) . . . no
C1 C2 H2 114.00 . . . no
C3 C2 H2 114.00 . . . no
C2 C3 H3 115.00 . . . no
C4 C3 H3 115.00 . . . no
C3 C4 H4 116.00 . . . no
C5 C4 H4 116.00 . . . no
C4 C5 H5 116.00 . . . no
C6 C5 H5 116.00 . . . no
C5 C6 H6 116.00 . . . no
C7 C6 H6 116.00 . . . no
N1 C9 H9 127.00 . . . no
C10 C9 H9 128.00 . . . no
N2 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C12 C17 H17 108.00 . . . no
C18 C17 H17 108.00 . . . no
C19 C17 H17 108.00 . . . no
C17 C18 H18A 110.00 . . . no
C17 C18 H18B 110.00 . . . no
C17 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C17 C19 H19A 109.00 . . . no
C17 C19 H19B 109.00 . . . no
C17 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C16 C20 H20 108.00 . . . no
C21 C20 H20 108.00 . . . no
C22 C20 H20 108.00 . . . no
C20 C21 H21A 109.00 . . . no
C20 C21 H21B 109.00 . . . no
C20 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C20 C22 H22A 109.00 . . . no
C20 C22 H22B 109.00 . . . no
C20 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 110.00 . . . no
H22B C22 H22C 110.00 . . . no

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
Br1 Pd1 C1 C2 28.3(2) . . . . no
Br1 Pd1 C1 C7 -155.39(17) . . . . no
C8 Pd1 C1 C2 -165.9(2) . . . . no
C8 Pd1 C1 C7 10.39(18) . . . . no
Br2 Pd1 C8 N1 175.11(16) . . . . no
Br2 Pd1 C8 N2 9.2(3) . . . . no
C1 Pd1 C8 N1 -10.71(18) . . . . no
C1 Pd1 C8 N2 -176.7(3) . . . . no
C8 N1 C7 C1 -0.9(3) . . . . no
C8 N1 C7 C6 -177.1(2) . . . . no
C9 N1 C7 C1 179.1(2) . . . . no
C9 N1 C7 C6 2.9(4) . . . . no
C7 N1 C8 Pd1 9.6(3) . . . . no
C7 N1 C8 N2 -179.6(2) . . . . no
C9 N1 C8 Pd1 -170.41(17) . . . . no
C9 N1 C8 N2 0.4(3) . . . . no
C7 N1 C9 C10 179.4(2) . . . . no
C8 N1 C9 C10 -0.6(3) . . . . no
C10 N2 C8 Pd1 166.7(2) . . . . no
C10 N2 C8 N1 -0.1(3) . . . . no
C11 N2 C8 Pd1 -11.6(4) . . . . no
C11 N2 C8 N1 -178.3(2) . . . . no
C8 N2 C10 C9 -0.3(3) . . . . no
C11 N2 C10 C9 178.2(2) . . . . no
C8 N2 C11 C12 -99.4(3) . . . . no
C8 N2 C11 C16 85.2(3) . . . . no
C10 N2 C11 C12 82.6(3) . . . . no
C10 N2 C11 C16 -92.9(3) . . . . no
Pd1 C1 C2 C3 -178.8(2) . . . . no
C7 C1 C2 C3 5.2(4) . . . . no
Pd1 C1 C7 N1 -8.1(3) . . . . no
Pd1 C1 C7 C6 167.4(2) . . . . no
C2 C1 C7 N1 168.2(2) . . . . no
C2 C1 C7 C6 -16.3(4) . . . . no
C1 C2 C3 C4 7.7(5) . . . . no
C2 C3 C4 C5 -4.7(5) . . . . no
C3 C4 C5 C6 -7.4(5) . . . . no
C4 C5 C6 C7 6.9(5) . . . . no
C5 C6 C7 N1 -175.8(2) . . . . no
C5 C6 C7 C1 8.9(5) . . . . no
N1 C9 C10 N2 0.5(3) . . . . no
N2 C11 C12 C13 -175.3(2) . . . . no
N2 C11 C12 C17 6.9(4) . . . . no
C16 C11 C12 C13 -0.1(4) . . . . no
C16 C11 C12 C17 -177.9(2) . . . . no
N2 C11 C16 C15 175.6(2) . . . . no
N2 C11 C16 C20 -5.2(3) . . . . no
C12 C11 C16 C15 0.4(4) . . . . no
C12 C11 C16 C20 179.6(2) . . . . no
C11 C12 C13 C14 0.1(4) . . . . no
C17 C12 C13 C14 177.9(3) . . . . no
C11 C12 C17 C18 96.4(3) . . . . no
C11 C12 C17 C19 -141.1(3) . . . . no
C13 C12 C17 C18 -81.3(3) . . . . no
C13 C12 C17 C19 41.3(4) . . . . no
C12 C13 C14 C15 -0.3(5) . . . . no
C13 C14 C15 C16 0.5(4) . . . . no
C14 C15 C16 C11 -0.6(4) . . . . no
C14 C15 C16 C20 -179.8(2) . . . . no
C11 C16 C20 C21 -150.7(3) . . . . no
C11 C16 C20 C22 86.6(3) . . . . no
C15 C16 C20 C21 28.5(3) . . . . no
C15 C16 C20 C22 -94.3(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 Br1 0.9500 2.6700 3.280(2) 123.00 . yes
C5 H5 Br2 0.9500 2.7400 3.625(3) 155.00 4_554 yes
C6 H6 Br1 0.9500 2.8500 3.686(3) 148.00 3_555 yes


####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1510762'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H50 Br2 N4 Pd2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C44 H50 Br2 N4 Pd2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1007.48
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   17.4798(14)
_cell_length_b                   16.3475(13)
_cell_length_c                   17.1405(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.780(3)
_cell_angle_gamma                90
_cell_volume                     4579.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9543
_cell_measurement_theta_min      2.4175
_cell_measurement_theta_max      30.0397
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'dark red'

_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.196
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    2.562
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_T_max  0.7460

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           1 s per frame
dx                                  40 mm
3579 frames measured in 9 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            69130
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5676
# number of observed reflections (> n sig(I))
_reflns_number_gt                5184
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger., SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0195P)²+5.7318P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5676
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0431
_refine_ls_wR_factor_gt          0.0418
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.058

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.34376(2) 0.24805(2) 0.14806(2) 1.000 0.0116(1) d . . .
Br1 Br Uani 0.23734(2) 0.34044(2) 0.17347(2) 1.000 0.0192(1) d . . .
N1 N Uani 0.57703(7) 0.16928(7) 0.17801(7) 1.000 0.0139(3) d . . .
N2 N Uani 0.67871(7) 0.09719(8) 0.25349(8) 1.000 0.0159(3) d . . .
C1 C Uani 0.37398(9) 0.25059(9) 0.03922(9) 1.000 0.0159(4) d . . .
C2 C Uani 0.35741(9) 0.33201(9) 0.05194(9) 1.000 0.0175(4) d . . .
C3 C Uani 0.41333(9) 0.39167(9) 0.10557(9) 1.000 0.0170(4) d . . .
C4 C Uani 0.49369(9) 0.38343(9) 0.15154(9) 1.000 0.0160(4) d . . .
C5 C Uani 0.54408(8) 0.31126(9) 0.16594(9) 1.000 0.0145(4) d . . .
C6 C Uani 0.51748(8) 0.23357(9) 0.14869(9) 1.000 0.0129(4) d . . .
C7 C Uani 0.43452(8) 0.20407(9) 0.10176(9) 1.000 0.0144(4) d . . .
C8 C Uani 0.63731(8) 0.16704(8) 0.25514(9) 1.000 0.0134(3) d . . .
C9 C Uani 0.58145(9) 0.10140(9) 0.13050(9) 1.000 0.0185(4) d . . .
C10 C Uani 0.64529(9) 0.05605(10) 0.17786(9) 1.000 0.0200(4) d . . .
C11 C Uani 0.74735(9) 0.06503(9) 0.32171(9) 1.000 0.0187(4) d . . .
C12 C Uani 0.73145(10) 0.01144(9) 0.37739(9) 1.000 0.0204(4) d . . .
C13 C Uani 0.79900(11) -0.02532(11) 0.43717(10) 1.000 0.0288(5) d . . .
C14 C Uani 0.87790(11) -0.00845(12) 0.44072(11) 1.000 0.0333(5) d . . .
C15 C Uani 0.89143(10) 0.04658(11) 0.38671(12) 1.000 0.0313(5) d . . .
C16 C Uani 0.82662(10) 0.08478(10) 0.32486(11) 1.000 0.0250(5) d . . .
C17 C Uani 0.64515(10) -0.00944(10) 0.37185(10) 1.000 0.0236(5) d . . .
C18 C Uani 0.63689(13) -0.01148(12) 0.45812(12) 1.000 0.0350(6) d . . .
C19 C Uani 0.61783(13) -0.09099(12) 0.32668(14) 1.000 0.0382(6) d . . .
C20 C Uani 0.84243(12) 0.14022(12) 0.26156(15) 1.000 0.0387(6) d . . .
C21 C Uani 0.85562(14) 0.08748(15) 0.19313(15) 1.000 0.0479(8) d . . .
C22 C Uani 0.91545(14) 0.19766(14) 0.3001(2) 1.000 0.0615(11) d . . .
H1 H Uiso 0.33730 0.22180 -0.01190 1.000 0.0190 c RU . .
H2 H Uiso 0.30530 0.35470 0.01140 1.000 0.0210 c RU . .
H3 H Uiso 0.39020 0.44360 0.10870 1.000 0.0200 c RU . .
H4 H Uiso 0.52060 0.43190 0.17800 1.000 0.0190 c RU . .
H5 H Uiso 0.60160 0.31910 0.18990 1.000 0.0170 c RU . .
H7 H Uiso 0.43140 0.14390 0.09060 1.000 0.0170 c RU . .
H9 H Uiso 0.54610 0.08940 0.07520 1.000 0.0220 c RU . .
H10 H Uiso 0.66380 0.00600 0.16270 1.000 0.0240 c RU . .
H13 H Uiso 0.79080 -0.06250 0.47610 1.000 0.0350 c RU . .
H14 H Uiso 0.92300 -0.03530 0.48090 1.000 0.0400 c RU . .
H15 H Uiso 0.94600 0.05900 0.39150 1.000 0.0380 c RU . .
H17 H Uiso 0.60780 0.03420 0.33820 1.000 0.0280 c RU . .
H18A H Uiso 0.57910 -0.01740 0.45140 1.000 0.0530 c RU . .
H18B H Uiso 0.65830 0.03950 0.48790 1.000 0.0530 c RU . .
H18C H Uiso 0.66800 -0.05790 0.49020 1.000 0.0530 c RU . .
H19A H Uiso 0.56170 -0.10300 0.32290 1.000 0.0570 c RU . .
H19B H Uiso 0.65430 -0.13470 0.35780 1.000 0.0570 c RU . .
H19C H Uiso 0.62000 -0.08750 0.27040 1.000 0.0570 c RU . .
H20 H Uiso 0.79260 0.17450 0.23510 1.000 0.0460 c RU . .
H21A H Uiso 0.80790 0.05210 0.16790 1.000 0.0720 c RU . .
H21B H Uiso 0.90460 0.05360 0.21770 1.000 0.0720 c RU . .
H21C H Uiso 0.86280 0.12310 0.15020 1.000 0.0720 c RU . .
H22A H Uiso 0.91800 0.23700 0.25800 1.000 0.0920 c RU . .
H22B H Uiso 0.96610 0.16560 0.31980 1.000 0.0920 c RU . .
H22C H Uiso 0.90900 0.22710 0.34720 1.000 0.0920 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Br1 2.5507(5) . . yes
Pd1 C1 2.1120(16) . . yes
Pd1 C2 2.2213(15) . . yes
Pd1 C7 2.1347(15) . . yes
Pd1 C8 2.0559(14) . 2_655 yes
N1 C6 1.4386(19) . . yes
N1 C8 1.3678(19) . . yes
N1 C9 1.3947(19) . . yes
N2 C8 1.3575(19) . . yes
N2 C10 1.392(2) . . yes
N2 C11 1.445(2) . . yes
C1 C2 1.396(2) . . no
C1 C7 1.429(2) . . no
C2 C3 1.454(2) . . no
C3 C4 1.352(2) . . no
C4 C5 1.440(2) . . no
C5 C6 1.349(2) . . no
C6 C7 1.468(2) . . no
C9 C10 1.346(2) . . no
C11 C12 1.394(2) . . no
C11 C16 1.405(2) . . no
C12 C13 1.395(2) . . no
C12 C17 1.516(3) . . no
C13 C14 1.387(3) . . no
C14 C15 1.370(3) . . no
C15 C16 1.395(3) . . no
C16 C20 1.513(3) . . no
C17 C18 1.536(3) . . no
C17 C19 1.531(3) . . no
C20 C21 1.538(3) . . no
C20 C22 1.533(3) . . no
C1 H1 1.0000 . . no
C2 H2 1.0000 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C7 H7 1.0000 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C17 H17 1.0000 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20 1.0000 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Pd1 C1 124.42(4) . . . yes
Br1 Pd1 C2 92.15(4) . . . yes
Br1 Pd1 C7 161.11(4) . . . yes
Br1 Pd1 C8 99.32(4) . . 2_655 yes
C1 Pd1 C2 37.47(6) . . . yes
C1 Pd1 C7 39.33(6) . . . yes
C1 Pd1 C8 134.95(6) . . 2_655 yes
C2 Pd1 C7 69.07(6) . . . yes
C2 Pd1 C8 165.41(6) . . 2_655 yes
C7 Pd1 C8 98.92(6) . . 2_655 yes
C6 N1 C8 124.82(12) . . . yes
C6 N1 C9 124.08(12) . . . yes
C8 N1 C9 111.09(12) . . . yes
C8 N2 C10 112.04(13) . . . yes
C8 N2 C11 125.80(13) . . . yes
C10 N2 C11 122.12(13) . . . yes
Pd1 C1 C2 75.52(9) . . . yes
Pd1 C1 C7 71.20(8) . . . yes
C2 C1 C7 121.99(13) . . . no
Pd1 C2 C1 67.01(8) . . . yes
Pd1 C2 C3 99.82(9) . . . yes
C1 C2 C3 127.46(15) . . . no
C2 C3 C4 128.92(14) . . . no
C3 C4 C5 128.86(14) . . . no
C4 C5 C6 126.26(14) . . . no
N1 C6 C5 117.45(13) . . . yes
N1 C6 C7 113.77(12) . . . yes
C5 C6 C7 128.77(14) . . . no
Pd1 C7 C1 69.48(9) . . . yes
Pd1 C7 C6 113.93(10) . . . yes
C1 C7 C6 124.12(13) . . . no
N1 C8 N2 103.65(12) . . . yes
Pd1 C8 N1 127.66(10) 2_655 . . yes
Pd1 C8 N2 128.63(11) 2_655 . . yes
N1 C9 C10 106.98(13) . . . yes
N2 C10 C9 106.25(14) . . . yes
N2 C11 C12 118.21(14) . . . yes
N2 C11 C16 118.16(14) . . . yes
C12 C11 C16 123.47(15) . . . no
C11 C12 C13 116.81(16) . . . no
C11 C12 C17 122.28(14) . . . no
C13 C12 C17 120.86(14) . . . no
C12 C13 C14 121.07(16) . . . no
C13 C14 C15 120.56(17) . . . no
C14 C15 C16 121.28(18) . . . no
C11 C16 C15 116.77(15) . . . no
C11 C16 C20 122.60(16) . . . no
C15 C16 C20 120.51(17) . . . no
C12 C17 C18 112.07(14) . . . no
C12 C17 C19 110.65(15) . . . no
C18 C17 C19 110.43(15) . . . no
C16 C20 C21 109.04(16) . . . no
C16 C20 C22 113.2(2) . . . no
C21 C20 C22 110.2(2) . . . no
Pd1 C1 H1 119.00 . . . no
C2 C1 H1 119.00 . . . no
C7 C1 H1 119.00 . . . no
Pd1 C2 H2 116.00 . . . no
C1 C2 H2 116.00 . . . no
C3 C2 H2 116.00 . . . no
C2 C3 H3 116.00 . . . no
C4 C3 H3 116.00 . . . no
C3 C4 H4 116.00 . . . no
C5 C4 H4 116.00 . . . no
C4 C5 H5 117.00 . . . no
C6 C5 H5 117.00 . . . no
Pd1 C7 H7 114.00 . . . no
C1 C7 H7 114.00 . . . no
C6 C7 H7 114.00 . . . no
N1 C9 H9 127.00 . . . no
C10 C9 H9 126.00 . . . no
N2 C10 H10 127.00 . . . no
C9 C10 H10 127.00 . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 119.00 . . . no
C16 C15 H15 119.00 . . . no
C12 C17 H17 108.00 . . . no
C18 C17 H17 108.00 . . . no
C19 C17 H17 108.00 . . . no
C17 C18 H18A 110.00 . . . no
C17 C18 H18B 110.00 . . . no
C17 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C17 C19 H19A 109.00 . . . no
C17 C19 H19B 110.00 . . . no
C17 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 110.00 . . . no
H19B C19 H19C 109.00 . . . no
C16 C20 H20 108.00 . . . no
C21 C20 H20 108.00 . . . no
C22 C20 H20 108.00 . . . no
C20 C21 H21A 109.00 . . . no
C20 C21 H21B 109.00 . . . no
C20 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 110.00 . . . no
H21B C21 H21C 109.00 . . . no
C20 C22 H22A 109.00 . . . no
C20 C22 H22B 109.00 . . . no
C20 C22 H22C 110.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no

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
Br1 Pd1 C1 C2 34.98(11) . . . . no
Br1 Pd1 C1 C7 166.74(7) . . . . no
C2 Pd1 C1 C7 131.76(13) . . . . no
C7 Pd1 C1 C2 -131.76(13) . . . . no
C8 Pd1 C1 C2 -160.97(9) 2_655 . . . no
C8 Pd1 C1 C7 -29.21(12) 2_655 . . . no
Br1 Pd1 C2 C1 -151.75(9) . . . . no
Br1 Pd1 C2 C3 81.58(10) . . . . no
C1 Pd1 C2 C3 -126.66(15) . . . . no
C7 Pd1 C2 C1 30.41(9) . . . . no
C7 Pd1 C2 C3 -96.26(11) . . . . no
C1 Pd1 C7 C6 119.28(14) . . . . no
C2 Pd1 C7 C1 -29.07(8) . . . . no
C2 Pd1 C7 C6 90.21(11) . . . . no
C8 Pd1 C7 C1 159.53(9) 2_655 . . . no
C8 Pd1 C7 C6 -81.19(11) 2_655 . . . no
Br1 Pd1 C8 N1 -95.77(13) . . 2_655 2_655 no
Br1 Pd1 C8 N2 87.54(13) . . 2_655 2_655 no
C1 Pd1 C8 N1 97.51(14) . . 2_655 2_655 no
C1 Pd1 C8 N2 -79.17(16) . . 2_655 2_655 no
C7 Pd1 C8 N1 79.27(13) . . 2_655 2_655 no
C7 Pd1 C8 N2 -97.42(14) . . 2_655 2_655 no
C8 N1 C6 C5 42.5(2) . . . . no
C8 N1 C6 C7 -138.55(14) . . . . no
C9 N1 C6 C5 -136.45(15) . . . . no
C9 N1 C6 C7 42.52(19) . . . . no
C6 N1 C8 N2 -178.60(13) . . . . no
C6 N1 C8 Pd1 4.1(2) . . . 2_655 no
C9 N1 C8 N2 0.45(16) . . . . no
C9 N1 C8 Pd1 -176.88(11) . . . 2_655 no
C6 N1 C9 C10 178.79(14) . . . . no
C8 N1 C9 C10 -0.27(18) . . . . no
C10 N2 C8 N1 -0.47(16) . . . . no
C10 N2 C8 Pd1 176.83(11) . . . 2_655 no
C11 N2 C8 N1 -177.92(14) . . . . no
C11 N2 C8 Pd1 -0.6(2) . . . 2_655 no
C8 N2 C10 C9 0.32(18) . . . . no
C11 N2 C10 C9 177.88(14) . . . . no
C8 N2 C11 C12 90.05(18) . . . . no
C8 N2 C11 C16 -94.46(19) . . . . no
C10 N2 C11 C12 -87.16(18) . . . . no
C10 N2 C11 C16 88.33(18) . . . . no
Pd1 C1 C2 C3 84.74(16) . . . . no
C7 C1 C2 Pd1 -56.37(14) . . . . no
C7 C1 C2 C3 28.4(3) . . . . no
Pd1 C1 C7 C6 -105.64(14) . . . . no
C2 C1 C7 Pd1 58.39(14) . . . . no
C2 C1 C7 C6 -47.3(2) . . . . no
Pd1 C2 C3 C4 71.89(18) . . . . no
C1 C2 C3 C4 3.4(3) . . . . no
C2 C3 C4 C5 -6.2(3) . . . . no
C3 C4 C5 C6 -13.2(3) . . . . no
C4 C5 C6 N1 -171.89(13) . . . . no
C4 C5 C6 C7 9.3(3) . . . . no
N1 C6 C7 Pd1 126.18(11) . . . . no
N1 C6 C7 C1 -153.18(14) . . . . no
C5 C6 C7 Pd1 -55.00(19) . . . . no
C5 C6 C7 C1 25.6(2) . . . . no
N1 C9 C10 N2 -0.03(17) . . . . no
N2 C11 C12 C13 173.35(14) . . . . no
N2 C11 C12 C17 -4.1(2) . . . . no
C16 C11 C12 C13 -1.9(2) . . . . no
C16 C11 C12 C17 -179.31(15) . . . . no
N2 C11 C16 C15 -174.02(15) . . . . no
N2 C11 C16 C20 2.0(2) . . . . no
C12 C11 C16 C15 1.2(2) . . . . no
C12 C11 C16 C20 177.28(16) . . . . no
C11 C12 C13 C14 0.4(2) . . . . no
C17 C12 C13 C14 177.86(16) . . . . no
C11 C12 C17 C18 -137.92(16) . . . . no
C11 C12 C17 C19 98.35(18) . . . . no
C13 C12 C17 C18 44.8(2) . . . . no
C13 C12 C17 C19 -78.97(19) . . . . no
C12 C13 C14 C15 1.7(3) . . . . no
C13 C14 C15 C16 -2.4(3) . . . . no
C14 C15 C16 C11 1.0(3) . . . . no
C14 C15 C16 C20 -175.16(18) . . . . no
C11 C16 C20 C21 -95.7(2) . . . . no
C11 C16 C20 C22 141.29(19) . . . . no
C15 C16 C20 C21 80.2(2) . . . . no
C15 C16 C20 C22 -42.8(3) . . . . no


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.500 188 33 ' '
2 0.750 0.250 1.000 187 33 ' '
3 -0.250 0.750 0.500 188 33 ' '
4 1.250 0.750 1.000 187 33 ' '
_platon_squeeze_details          
;
The unit cell contains 4 disordered molecules of diethyl ether on a special
position which were treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON.
;




#===END
####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 1510763'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H48 Br2 N4 Pd2, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C46 H52 B2 Br2 Cl4 F8 N4 Pd2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1348.94
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_Int_Tables_number      56

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 1/2+x,-y,1/2-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 1/2-x,y,1/2+z
8 x,1/2-y,1/2+z

_cell_length_a                   16.011(3)
_cell_length_b                   24.099(4)
_cell_length_c                   14.460(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5579.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9173
_cell_measurement_theta_min      2.5355
_cell_measurement_theta_max      26.5620
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.130
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    2.330
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           20 s per frame
dx                                  50 mm
2590 frames measured in 6 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            140795
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5105
# number of observed reflections (> n sig(I))
_reflns_number_gt                4648
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger., SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0083P)²+34.1708P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5105
_refine_ls_number_parameters     357
_refine_ls_number_restraints     174
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.113

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.34822(2) 0.22274(2) 0.12535(2) 1.000 0.0164(1) d . . .
Br1 Br Uani 0.21079(3) 0.18602(2) 0.07255(3) 1.000 0.0208(1) d . . .
Cl1 Cl Uani 0.40120(11) 0.52347(10) 0.49509(14) 1.000 0.0723(7) d . . .
Cl2 Cl Uani 0.24810(12) 0.46196(8) 0.46623(14) 1.000 0.0700(6) d . . .
N1 N Uani 0.5158(2) 0.20402(14) 0.1783(3) 1.000 0.0207(11) d . . .
F1A F Uani 0.7842(8) 0.4486(4) 0.2440(10) 0.590(5) 0.054(2) d DUP A 2
N2 N Uani 0.5063(2) 0.29267(14) 0.1693(3) 1.000 0.0194(11) d . . .
F2A F Uani 0.7610(4) 0.3571(3) 0.2324(7) 0.590(5) 0.067(2) d DUP A 2
F3A F Uani 0.6663(4) 0.4182(3) 0.1802(6) 0.590(5) 0.0647(19) d DUP A 2
F4A F Uani 0.6830(5) 0.4075(3) 0.3260(6) 0.590(5) 0.081(2) d DUP A 2
C1 C Uani 0.3954(3) 0.15012(17) 0.1683(3) 1.000 0.0200(12) d . . .
C2 C Uani 0.3440(3) 0.10455(18) 0.1863(3) 1.000 0.0253(14) d . . .
C3 C Uani 0.3639(3) 0.05075(19) 0.2154(4) 1.000 0.0320(16) d . . .
C4 C Uani 0.4410(3) 0.02657(19) 0.2259(4) 1.000 0.0323(16) d . . .
C5 C Uani 0.5185(3) 0.05125(19) 0.2142(4) 1.000 0.0293(14) d . . .
C6 C Uani 0.5372(3) 0.10627(19) 0.1975(3) 1.000 0.0283(14) d . . .
C7 C Uani 0.4826(3) 0.14969(17) 0.1826(3) 1.000 0.0193(12) d . . .
C8 C Uani 0.4613(3) 0.24580(17) 0.1594(3) 1.000 0.0177(12) d . . .
C9 C Uani 0.5947(3) 0.22458(19) 0.2012(3) 1.000 0.0280(14) d . . .
C10 C Uani 0.5882(3) 0.2801(2) 0.1955(3) 1.000 0.0273(14) d . . .
C11 C Uani 0.4709(3) 0.34798(17) 0.1658(3) 1.000 0.0197(12) d . . .
C12 C Uani 0.4263(3) 0.36617(18) 0.2425(3) 1.000 0.0243(12) d . . .
C13 C Uani 0.3869(3) 0.41765(19) 0.2339(3) 1.000 0.0277(16) d . . .
C14 C Uani 0.3938(3) 0.44866(18) 0.1545(4) 1.000 0.0273(14) d . . .
C15 C Uani 0.4425(3) 0.43012(18) 0.0810(3) 1.000 0.0247(14) d . . .
C16 C Uani 0.4835(3) 0.37892(17) 0.0848(3) 1.000 0.0190(12) d . . .
C17 C Uani 0.4184(3) 0.3325(2) 0.3302(3) 1.000 0.0337(16) d . . .
C18 C Uani 0.4518(5) 0.3641(3) 0.4134(4) 1.000 0.059(2) d . . .
C19 C Uani 0.3285(4) 0.3139(3) 0.3463(4) 1.000 0.0457(19) d . . .
C20 C Uani 0.5358(3) 0.3584(2) 0.0053(3) 1.000 0.0263(12) d . . .
C21 C Uani 0.4833(4) 0.3267(2) -0.0652(4) 1.000 0.0417(17) d . . .
C22 C Uani 0.5847(4) 0.4045(2) -0.0417(4) 1.000 0.0413(17) d . . .
F1 F Uani 0.7768(11) 0.4482(6) 0.2554(15) 0.410(5) 0.055(2) d DUP A 1
F2 F Uani 0.7465(6) 0.3764(4) 0.1585(7) 0.410(5) 0.066(2) d DUP A 1
F3 F Uani 0.6496(5) 0.4092(4) 0.2557(9) 0.410(5) 0.064(2) d DUP A 1
F4 F Uani 0.7638(7) 0.3606(4) 0.2974(8) 0.410(5) 0.068(2) d DUP A 1
B1A B Uani 0.7253(6) 0.4082(4) 0.2429(8) 0.590(5) 0.0473(17) d DUP A 2
B1 B Uani 0.7306(7) 0.4020(5) 0.2418(10) 0.410(5) 0.0510(17) d DUP A 1
C23 C Uani 0.2916(4) 0.5272(3) 0.4927(6) 1.000 0.064(3) d . . .
H2 H Uiso 0.28600 0.11110 0.17730 1.000 0.0310 c RU . .
H3 H Uiso 0.31750 0.02770 0.23000 1.000 0.0380 c RU . .
H4 H Uiso 0.44120 -0.01150 0.24320 1.000 0.0390 c RU . .
H5 H Uiso 0.56510 0.02700 0.21820 1.000 0.0350 c RU . .
H6 H Uiso 0.59490 0.11540 0.19610 1.000 0.0340 c RU . .
H9 H Uiso 0.64280 0.20370 0.21750 1.000 0.0340 c RU . .
H10 H Uiso 0.63160 0.30610 0.20720 1.000 0.0330 c RU . .
H13 H Uiso 0.35460 0.43150 0.28400 1.000 0.0340 c RU . .
H14 H Uiso 0.36500 0.48300 0.14960 1.000 0.0330 c RU . .
H15 H Uiso 0.44810 0.45260 0.02740 1.000 0.0300 c RU . .
H17 H Uiso 0.45320 0.29830 0.32250 1.000 0.0410 c RU . .
H18A H Uiso 0.41710 0.39690 0.42440 1.000 0.0890 c RU . .
H18B H Uiso 0.50950 0.37570 0.40130 1.000 0.0890 c RU . .
H18C H Uiso 0.45050 0.34000 0.46800 1.000 0.0890 c RU . .
H19A H Uiso 0.30870 0.29290 0.29250 1.000 0.0690 c RU . .
H19B H Uiso 0.29290 0.34650 0.35540 1.000 0.0690 c RU . .
H19C H Uiso 0.32600 0.29030 0.40140 1.000 0.0690 c RU . .
H20 H Uiso 0.57740 0.33170 0.03130 1.000 0.0320 c RU . .
H21A H Uiso 0.44110 0.35150 -0.09140 1.000 0.0630 c RU . .
H21B H Uiso 0.45570 0.29540 -0.03470 1.000 0.0630 c RU . .
H21C H Uiso 0.51950 0.31290 -0.11470 1.000 0.0630 c RU . .
H22A H Uiso 0.54590 0.42980 -0.07280 1.000 0.0620 c RU . .
H22B H Uiso 0.62300 0.38840 -0.08730 1.000 0.0620 c RU . .
H22C H Uiso 0.61690 0.42510 0.00470 1.000 0.0620 c RU . .
H23A H Uiso 0.27380 0.55470 0.44580 1.000 0.0770 c RU . .
H23B H Uiso 0.27080 0.53980 0.55370 1.000 0.0770 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Br1 2.4915(7) . . yes
Pd1 C1 2.005(4) . . yes
Pd1 C8 1.957(5) . . yes
Pd1 Br1 2.5120(8) . 2_555 yes
Cl1 C23 1.757(7) . . yes
Cl2 C23 1.762(7) . . yes
N1 C8 1.360(6) . . yes
N1 C7 1.415(5) . . yes
N1 C9 1.397(6) . . yes
F1A B1A 1.356(15) . . yes
N2 C8 1.347(5) . . yes
N2 C10 1.398(6) . . yes
N2 C11 1.449(5) . . yes
F2A B1A 1.366(12) . . yes
F3A B1A 1.331(13) . . yes
F4A B1A 1.379(14) . . yes
C1 C7 1.411(7) . . no
C1 C2 1.397(6) . . no
C2 C3 1.400(6) . . no
C3 C4 1.374(7) . . no
C4 C5 1.386(7) . . no
C5 C6 1.381(7) . . no
C6 C7 1.380(6) . . no
C9 C10 1.345(7) . . no
C11 C16 1.403(6) . . no
C11 C12 1.390(6) . . no
C12 C17 1.511(6) . . no
C12 C13 1.397(6) . . no
C13 C14 1.374(7) . . no
C14 C15 1.392(7) . . no
C15 C16 1.399(6) . . no
C16 C20 1.506(6) . . no
C17 C18 1.521(8) . . no
C17 C19 1.525(8) . . no
C20 C22 1.520(7) . . no
C20 C21 1.526(7) . . no
F1 B1 1.35(2) . . yes
F2 B1 1.377(17) . . yes
C2 H2 0.9500 . . no
F3 B1 1.324(14) . . yes
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
F4 B1 1.387(17) . . yes
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C17 H17 1.0000 . . no
C18 H18B 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20 1.0000 . . no
C21 H21C 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21A 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Pd1 C1 96.76(13) . . . yes
Br1 Pd1 C8 174.31(13) . . . yes
Br1 Pd1 Br1 83.43(2) . . 2_555 yes
C1 Pd1 C8 79.71(18) . . . yes
Br1 Pd1 C1 179.64(13) 2_555 . . yes
Br1 Pd1 C8 100.13(12) 2_555 . . yes
Pd1 Br1 Pd1 85.88(2) . . 2_555 yes
C7 N1 C8 116.9(4) . . . yes
C7 N1 C9 131.1(4) . . . yes
C8 N1 C9 111.4(4) . . . yes
C8 N2 C10 110.4(4) . . . yes
C8 N2 C11 123.9(4) . . . yes
C10 N2 C11 125.1(4) . . . yes
Pd1 C1 C2 121.5(3) . . . yes
Pd1 C1 C7 115.1(3) . . . yes
C2 C1 C7 123.4(4) . . . no
C1 C2 C3 130.6(4) . . . no
C2 C3 C4 129.1(5) . . . no
C3 C4 C5 127.5(4) . . . no
C4 C5 C6 128.9(4) . . . no
C5 C6 C7 128.2(5) . . . no
N1 C7 C1 111.0(4) . . . yes
N1 C7 C6 118.1(4) . . . yes
C1 C7 C6 130.9(4) . . . no
Pd1 C8 N1 115.7(3) . . . yes
Pd1 C8 N2 139.4(3) . . . yes
N1 C8 N2 104.8(4) . . . yes
N1 C9 C10 105.6(4) . . . yes
N2 C10 C9 107.8(4) . . . yes
N2 C11 C12 117.6(4) . . . yes
N2 C11 C16 117.5(4) . . . yes
C12 C11 C16 124.9(4) . . . no
C11 C12 C13 116.2(4) . . . no
C11 C12 C17 122.9(4) . . . no
C13 C12 C17 120.9(4) . . . no
C12 C13 C14 121.4(4) . . . no
C13 C14 C15 120.6(4) . . . no
C14 C15 C16 121.1(4) . . . no
C11 C16 C15 115.7(4) . . . no
C11 C16 C20 122.9(4) . . . no
C15 C16 C20 121.4(4) . . . no
C12 C17 C18 111.4(4) . . . no
C12 C17 C19 111.4(4) . . . no
C18 C17 C19 111.0(5) . . . no
C16 C20 C21 111.6(4) . . . no
C16 C20 C22 112.8(4) . . . no
C21 C20 C22 110.6(4) . . . no
C1 C2 H2 115.00 . . . no
C3 C2 H2 115.00 . . . no
C2 C3 H3 115.00 . . . no
C4 C3 H3 115.00 . . . no
C3 C4 H4 116.00 . . . no
C5 C4 H4 116.00 . . . no
C4 C5 H5 116.00 . . . no
C6 C5 H5 116.00 . . . no
C5 C6 H6 116.00 . . . no
C7 C6 H6 116.00 . . . no
N1 C9 H9 127.00 . . . no
C10 C9 H9 127.00 . . . no
N2 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 119.00 . . . no
C12 C17 H17 108.00 . . . no
C18 C17 H17 108.00 . . . no
C19 C17 H17 107.00 . . . no
C17 C18 H18A 109.00 . . . no
C17 C18 H18B 109.00 . . . no
C17 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 110.00 . . . no
H18B C18 H18C 109.00 . . . no
C17 C19 H19A 110.00 . . . no
C17 C19 H19B 110.00 . . . no
C17 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C16 C20 H20 107.00 . . . no
C21 C20 H20 107.00 . . . no
C22 C20 H20 107.00 . . . no
C20 C21 H21A 109.00 . . . no
C20 C21 H21B 109.00 . . . no
C20 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 110.00 . . . no
C20 C22 H22A 109.00 . . . no
C20 C22 H22B 109.00 . . . no
C20 C22 H22C 110.00 . . . no
H22A C22 H22B 110.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
F1A B1A F2A 111.0(9) . . . yes
F1A B1A F3A 111.8(10) . . . yes
F1A B1A F4A 109.9(10) . . . yes
F2A B1A F3A 112.6(9) . . . yes
F2A B1A F4A 106.9(9) . . . yes
F3A B1A F4A 104.3(8) . . . yes
F1 B1 F2 113.3(13) . . . yes
F1 B1 F3 114.0(12) . . . yes
F1 B1 F4 107.4(12) . . . yes
F2 B1 F3 111.9(11) . . . yes
F2 B1 F4 96.5(10) . . . yes
F3 B1 F4 112.4(11) . . . yes
Cl1 C23 Cl2 110.7(4) . . . yes
Cl1 C23 H23A 110.00 . . . no
Cl1 C23 H23B 110.00 . . . no
Cl2 C23 H23A 110.00 . . . no
Cl2 C23 H23B 110.00 . . . no
H23A C23 H23B 108.00 . . . no

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
C1 Pd1 Br1 Pd1 145.89(13) . . . 2_555 no
Br1 Pd1 Br1 Pd1 -33.79(2) 2_555 . . 2_555 no
Br1 Pd1 C1 C2 -18.4(4) . . . . no
Br1 Pd1 C1 C7 164.4(3) . . . . no
C8 Pd1 C1 C2 166.2(4) . . . . no
C8 Pd1 C1 C7 -11.1(3) . . . . no
C1 Pd1 C8 N1 10.1(3) . . . . no
C1 Pd1 C8 N2 -171.6(6) . . . . no
Br1 Pd1 C8 N1 -170.2(3) 2_555 . . . no
Br1 Pd1 C8 N2 8.1(5) 2_555 . . . no
Br1 Pd1 Br1 Pd1 34.11(2) . . 2_555 2_555 no
C8 Pd1 Br1 Pd1 -150.38(13) . . 2_555 2_555 no
C8 N1 C7 C1 -1.7(6) . . . . no
C8 N1 C7 C6 177.1(4) . . . . no
C9 N1 C7 C1 169.3(5) . . . . no
C9 N1 C7 C6 -11.9(7) . . . . no
C7 N1 C8 Pd1 -7.7(5) . . . . no
C7 N1 C8 N2 173.5(4) . . . . no
C9 N1 C8 Pd1 179.6(3) . . . . no
C9 N1 C8 N2 0.8(5) . . . . no
C7 N1 C9 C10 -171.8(5) . . . . no
C8 N1 C9 C10 -0.4(5) . . . . no
C10 N2 C8 Pd1 -179.2(4) . . . . no
C10 N2 C8 N1 -0.8(5) . . . . no
C11 N2 C8 Pd1 8.8(8) . . . . no
C11 N2 C8 N1 -172.8(4) . . . . no
C8 N2 C10 C9 0.6(5) . . . . no
C11 N2 C10 C9 172.5(4) . . . . no
C8 N2 C11 C12 75.5(6) . . . . no
C8 N2 C11 C16 -103.8(5) . . . . no
C10 N2 C11 C12 -95.3(6) . . . . no
C10 N2 C11 C16 85.3(6) . . . . no
Pd1 C1 C2 C3 179.2(4) . . . . no
C7 C1 C2 C3 -3.8(8) . . . . no
Pd1 C1 C7 N1 10.1(5) . . . . no
Pd1 C1 C7 C6 -168.6(4) . . . . no
C2 C1 C7 N1 -167.2(4) . . . . no
C2 C1 C7 C6 14.2(8) . . . . no
C1 C2 C3 C4 -6.9(10) . . . . no
C2 C3 C4 C5 3.5(10) . . . . no
C3 C4 C5 C6 6.3(10) . . . . no
C4 C5 C6 C7 -4.5(9) . . . . no
C5 C6 C7 N1 172.3(5) . . . . no
C5 C6 C7 C1 -9.2(8) . . . . no
N1 C9 C10 N2 -0.1(5) . . . . no
N2 C11 C12 C13 -174.6(4) . . . . no
N2 C11 C12 C17 4.1(7) . . . . no
C16 C11 C12 C13 4.7(7) . . . . no
C16 C11 C12 C17 -176.6(4) . . . . no
N2 C11 C16 C15 174.8(4) . . . . no
N2 C11 C16 C20 -3.7(7) . . . . no
C12 C11 C16 C15 -4.5(7) . . . . no
C12 C11 C16 C20 177.0(4) . . . . no
C11 C12 C13 C14 -1.3(7) . . . . no
C17 C12 C13 C14 179.9(4) . . . . no
C11 C12 C17 C18 121.6(5) . . . . no
C11 C12 C17 C19 -113.8(5) . . . . no
C13 C12 C17 C18 -59.7(6) . . . . no
C13 C12 C17 C19 64.9(6) . . . . no
C12 C13 C14 C15 -1.8(7) . . . . no
C13 C14 C15 C16 1.9(7) . . . . no
C14 C15 C16 C11 1.0(7) . . . . no
C14 C15 C16 C20 179.6(4) . . . . no
C11 C16 C20 C21 90.9(5) . . . . no
C11 C16 C20 C22 -143.9(5) . . . . no
C15 C16 C20 C21 -87.5(5) . . . . no
C15 C16 C20 C22 37.7(6) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 Br1 0.9500 2.6500 3.333(5) 129.00 . yes


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.750 0.031 131 41 ' '
2 0.750 0.250 -0.031 131 41 ' '
3 0.750 0.250 0.469 131 41 ' '
4 0.250 0.750 0.531 131 41 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 4 disordered molecules of dichloromethane on a special
position which were treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON.
;




#===END
####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1510764'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C48 H56 N4 O4 Pd2), C7 H8'
_chemical_formula_structural     ?
_chemical_formula_sum            'C103 H120 N8 O8 Pd4'
_chemical_formula_iupac          ?
_chemical_formula_weight         2023.67
_chemical_compound_source        'see text'

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

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_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                   22.183(3)
_cell_length_b                   38.918(5)
_cell_length_c                   29.113(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.441(8)
_cell_angle_gamma                90
_cell_volume                     23394(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9724
_cell_measurement_theta_min      2.4108
_cell_measurement_theta_max      25.9455
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.228
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             8336
_exptl_absorpt_coefficient_mu    0.654
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.5749
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           20-60 s per frame
dx                                  80 mm
3105 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph monochromator'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            241128
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.92
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             41325
# number of observed reflections (> n sig(I))
_reflns_number_gt                23974
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger., SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0690P)²+198.9685P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         41325
_refine_ls_number_parameters     2321
_refine_ls_number_restraints     237
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2125
_refine_ls_wR_factor_gt          0.1655
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.128

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.64394(3) 0.63860(2) 0.42780(2) 1.000 0.0327(2) d . . .
Pd2 Pd Uani 0.58790(3) 0.56988(2) 0.41012(2) 1.000 0.0348(2) d . . .
Pd3 Pd Uani 0.66135(4) 0.74019(2) 0.66358(2) 1.000 0.0378(2) d . . .
Pd4 Pd Uani 0.65925(4) 0.71466(2) 0.75558(2) 1.000 0.0367(2) d . . .
Pd5 Pd Uani 0.76754(3) 0.49528(2) 0.82008(2) 1.000 0.0357(2) d . . .
Pd6 Pd Uani 0.73192(3) 0.54059(2) 0.88416(2) 1.000 0.0373(2) d . . .
Pd7 Pd Uani 0.15705(4) 0.48989(2) 0.77942(3) 1.000 0.0451(3) d . . .
Pd8 Pd Uani 0.21592(4) 0.43383(2) 0.84488(3) 1.000 0.0457(3) d . . .
O1 O Uani 0.6830(3) 0.61941(13) 0.37715(19) 1.000 0.0358(19) d . . .
O2 O Uani 0.6223(3) 0.57172(13) 0.3511(2) 1.000 0.0363(19) d . . .
O3 O Uani 0.5565(3) 0.64846(13) 0.3659(2) 1.000 0.0365(19) d . . .
O4 O Uani 0.5067(3) 0.59719(14) 0.3627(2) 1.000 0.0381(19) d . . .
N1 N Uani 0.6639(4) 0.65229(17) 0.5282(2) 1.000 0.036(3) d . . .
N2 N Uani 0.5752(4) 0.67777(17) 0.4879(2) 1.000 0.040(3) d . . .
N3 N Uani 0.6548(4) 0.53922(17) 0.5035(2) 1.000 0.039(3) d . . .
N4 N Uani 0.7084(4) 0.52430(18) 0.4583(3) 1.000 0.043(3) d . . .
C1 C Uani 0.7286(4) 0.6297(2) 0.4843(3) 1.000 0.038(3) d . . .
C2 C Uani 0.7840(5) 0.6516(3) 0.4859(4) 1.000 0.051(4) d . . .
C3 C Uani 0.8443(6) 0.6459(3) 0.5182(4) 1.000 0.062(4) d . . .
C4 C Uani 0.8609(6) 0.6187(3) 0.5560(4) 1.000 0.070(5) d . . .
O5 O Uani 0.5863(3) 0.70349(13) 0.6379(2) 1.000 0.0388(19) d . . .
C5 C Uani 0.8250(6) 0.6083(3) 0.5810(4) 1.000 0.073(4) d . . .
C6 C Uani 0.7629(5) 0.6219(3) 0.5760(4) 1.000 0.060(4) d . . .
O6 O Uani 0.6064(3) 0.67377(13) 0.7083(2) 1.000 0.0400(19) d . . .
C7 C Uani 0.7206(5) 0.6342(2) 0.5328(3) 1.000 0.042(3) d . . .
O7 O Uani 0.7265(3) 0.69829(13) 0.6726(2) 1.000 0.0385(19) d . . .
O8 O Uani 0.7456(3) 0.69260(14) 0.7539(2) 1.000 0.042(2) d . . .
C8 C Uani 0.6210(4) 0.6583(2) 0.4815(3) 1.000 0.036(3) d . . .
C9 C Uani 0.6447(5) 0.6683(2) 0.5632(3) 1.000 0.046(3) d . . .
C10 C Uani 0.5896(5) 0.6842(2) 0.5374(3) 1.000 0.039(3) d . . .
C11 C Uani 0.5228(5) 0.6950(2) 0.4487(3) 1.000 0.040(3) d . . .
C12 C Uani 0.5397(5) 0.7267(2) 0.4325(3) 1.000 0.045(3) d . . .
C13 C Uani 0.4898(5) 0.7428(3) 0.3944(4) 1.000 0.056(4) d . . .
C14 C Uani 0.4280(6) 0.7304(3) 0.3755(4) 1.000 0.058(4) d . . .
C15 C Uani 0.4133(5) 0.7003(2) 0.3945(4) 1.000 0.049(3) d . . .
C16 C Uani 0.4613(5) 0.6823(2) 0.4322(3) 1.000 0.040(3) d . . .
C17 C Uani 0.6066(5) 0.7421(2) 0.4540(3) 1.000 0.047(3) d . . .
C18 C Uani 0.6029(5) 0.7794(2) 0.4713(4) 1.000 0.055(4) d . . .
C19 C Uani 0.6430(5) 0.7409(3) 0.4194(4) 1.000 0.056(4) d . . .
C20 C Uani 0.4447(5) 0.6507(2) 0.4565(4) 1.000 0.046(3) d . . .
C21 C Uani 0.4113(6) 0.6613(3) 0.4924(4) 1.000 0.064(4) d . . .
C22 C Uani 0.3998(6) 0.6256(3) 0.4188(4) 1.000 0.064(4) d . . .
C23 C Uani 0.5515(4) 0.5667(2) 0.4638(3) 1.000 0.037(3) d . . .
C24 C Uani 0.4937(5) 0.5436(2) 0.4524(4) 1.000 0.047(3) d . . .
C25 C Uani 0.4584(5) 0.5411(2) 0.4808(4) 1.000 0.052(3) d . . .
C26 C Uani 0.4752(6) 0.5574(2) 0.5294(4) 1.000 0.055(4) d . . .
C27 C Uani 0.5357(6) 0.5631(3) 0.5618(4) 1.000 0.054(4) d . . .
C28 C Uani 0.5952(5) 0.5547(2) 0.5550(4) 1.000 0.049(3) d . . .
C29 C Uani 0.6005(5) 0.5529(2) 0.5101(3) 1.000 0.040(3) d . . .
C30 C Uani 0.6564(5) 0.5424(2) 0.4568(3) 1.000 0.040(3) d . . .
C31 C Uani 0.7062(5) 0.5191(2) 0.5337(4) 1.000 0.051(3) d . . .
C32 C Uani 0.7386(6) 0.5102(3) 0.5051(4) 1.000 0.059(4) d . . .
C33 C Uani 0.7250(5) 0.5164(2) 0.4156(3) 1.000 0.045(3) d . . .
C34 C Uani 0.6830(5) 0.4946(2) 0.3801(4) 1.000 0.047(3) d . . .
C35 C Uani 0.6977(6) 0.4883(2) 0.3379(4) 1.000 0.051(4) d . . .
C36 C Uani 0.7514(6) 0.5020(3) 0.3332(4) 1.000 0.058(4) d . . .
C37 C Uani 0.7941(5) 0.5223(2) 0.3698(4) 1.000 0.051(4) d . . .
C38 C Uani 0.7814(5) 0.5295(2) 0.4124(3) 1.000 0.044(3) d . . .
C39 C Uani 0.6241(5) 0.4775(2) 0.3854(4) 1.000 0.048(3) d . . .
C40 C Uani 0.6289(6) 0.4377(2) 0.3823(4) 1.000 0.066(4) d . . .
C41 C Uani 0.5603(5) 0.4902(2) 0.3468(4) 1.000 0.062(4) d . . .
C42 C Uani 0.8308(5) 0.5505(3) 0.4539(4) 1.000 0.055(4) d . . .
C43 C Uani 0.8905(5) 0.5285(3) 0.4824(4) 1.000 0.067(4) d . . .
C44 C Uani 0.8501(5) 0.5831(3) 0.4342(4) 1.000 0.058(4) d . . .
C45 C Uani 0.6604(4) 0.59434(19) 0.3480(3) 1.000 0.036(3) d . . .
C46 C Uani 0.6790(5) 0.5927(2) 0.3028(3) 1.000 0.047(3) d . . .
C47 C Uani 0.5117(4) 0.6279(2) 0.3484(3) 1.000 0.034(3) d . . .
C48 C Uani 0.4518(5) 0.6406(2) 0.3057(3) 1.000 0.044(3) d . . .
N5 N Uani 0.7022(4) 0.80881(17) 0.6884(3) 1.000 0.045(3) d . . .
N6 N Uani 0.7887(4) 0.78255(18) 0.6961(3) 1.000 0.046(3) d . . .
N7 N Uani 0.6043(4) 0.77042(16) 0.7898(3) 1.000 0.041(3) d . . .
N8 N Uani 0.5240(4) 0.73678(17) 0.7546(3) 1.000 0.042(3) d . . .
O9 O Uani 0.8598(3) 0.50869(15) 0.8704(2) 1.000 0.045(2) d . . .
O10 O Uani 0.8303(3) 0.53131(14) 0.9304(2) 1.000 0.0415(19) d . . .
O11 O Uani 0.7621(3) 0.45917(14) 0.8737(2) 1.000 0.0418(19) d . . .
O12 O Uani 0.7118(3) 0.49337(14) 0.9107(2) 1.000 0.043(2) d . . .
C49 C Uani 0.6000(5) 0.7793(2) 0.6543(3) 1.000 0.043(3) d . . .
C50 C Uani 0.5580(5) 0.7884(2) 0.6025(4) 1.000 0.050(3) d . . .
C51 C Uani 0.5097(5) 0.8107(3) 0.5918(4) 1.000 0.060(4) d . . .
C52 C Uani 0.4941(6) 0.8307(3) 0.6275(5) 1.000 0.068(4) d . . .
C53 C Uani 0.5350(6) 0.8431(3) 0.6697(5) 1.000 0.071(5) d . . .
C54 C Uani 0.6051(6) 0.8396(2) 0.6876(4) 1.000 0.061(4) d . . .
C55 C Uani 0.6340(5) 0.8117(2) 0.6770(3) 1.000 0.048(4) d . . .
C56 C Uani 0.7253(5) 0.7776(2) 0.6840(3) 1.000 0.041(3) d . . .
C57 C Uani 0.7486(7) 0.8337(2) 0.7023(4) 1.000 0.066(4) d . . .
C58 C Uani 0.8040(6) 0.8172(2) 0.7073(4) 1.000 0.060(4) d . . .
C59 C Uani 0.8380(5) 0.7586(2) 0.6960(4) 1.000 0.048(3) d . . .
C60 C Uani 0.8373(6) 0.7452(3) 0.6507(4) 1.000 0.055(4) d . . .
C61 C Uani 0.8887(6) 0.7255(3) 0.6516(4) 1.000 0.065(4) d . . .
C62 C Uani 0.9416(6) 0.7193(3) 0.6964(6) 1.000 0.081(6) d . . .
C63 C Uani 0.9400(6) 0.7317(3) 0.7395(5) 1.000 0.069(5) d . . .
C64 C Uani 0.8875(5) 0.7510(2) 0.7411(4) 1.000 0.053(4) d . . .
C65 C Uani 0.7825(5) 0.7540(2) 0.6021(3) 1.000 0.049(3) d . . .
C66 C Uani 0.7902(7) 0.7905(3) 0.5860(4) 1.000 0.082(5) d . . .
C67 C Uani 0.7788(6) 0.7289(3) 0.5608(4) 1.000 0.079(5) d . . .
C68 C Uani 0.8865(6) 0.7627(2) 0.7899(4) 1.000 0.061(4) d . . .
C69 C Uani 0.9401(8) 0.7889(3) 0.8154(5) 1.000 0.110(6) d . . .
C70 C Uani 0.8958(6) 0.7324(2) 0.8256(4) 1.000 0.060(4) d . . .
C71 C Uani 0.7128(4) 0.7508(2) 0.8028(3) 1.000 0.040(3) d . . .
C72 C Uani 0.7492(5) 0.7374(2) 0.8531(3) 1.000 0.046(3) d . . .
C73 C Uani 0.7933(5) 0.7568(3) 0.8869(4) 1.000 0.053(3) d . . .
C74 C Uani 0.8046(6) 0.7926(3) 0.8821(4) 1.000 0.059(4) d . . .
C75 C Uani 0.7612(5) 0.8159(2) 0.8571(3) 1.000 0.052(4) d . . .
C76 C Uani 0.6921(5) 0.8094(2) 0.8303(3) 1.000 0.043(3) d . . .
C77 C Uani 0.6702(5) 0.7791(2) 0.8085(3) 1.000 0.042(3) d . . .
C78 C Uani 0.5881(5) 0.7402(2) 0.7653(3) 1.000 0.040(3) d . . .
C79 C Uani 0.5522(5) 0.7858(2) 0.7951(4) 1.000 0.048(3) d . . .
C80 C Uani 0.5011(5) 0.7650(2) 0.7732(3) 1.000 0.046(3) d . . .
C81 C Uani 0.4837(4) 0.7073(2) 0.7332(4) 1.000 0.043(3) d . . .
C82 C Uani 0.4864(5) 0.6797(2) 0.7642(4) 1.000 0.049(3) d . . .
C83 C Uani 0.4500(5) 0.6503(2) 0.7437(4) 1.000 0.056(4) d . . .
C84 C Uani 0.4098(5) 0.6507(3) 0.6946(4) 1.000 0.059(4) d . . .
C85 C Uani 0.4058(5) 0.6786(2) 0.6653(4) 1.000 0.058(4) d . . .
C86 C Uani 0.4436(5) 0.7075(2) 0.6837(4) 1.000 0.050(3) d . . .
C87 C Uani 0.5246(5) 0.6801(2) 0.8203(4) 1.000 0.046(3) d . . .
C88 C Uani 0.4854(5) 0.6656(3) 0.8496(4) 1.000 0.060(4) d . . .
C89 C Uani 0.5904(5) 0.6614(2) 0.8343(4) 1.000 0.055(4) d . . .
C90 C Uani 0.4360(6) 0.7392(2) 0.6514(4) 1.000 0.057(4) d . . .
C91 C Uani 0.3773(6) 0.7607(3) 0.6492(4) 1.000 0.069(4) d . . .
C92 C Uani 0.4284(6) 0.7308(3) 0.5978(4) 1.000 0.063(4) d . . .
C93 C Uani 0.5810(5) 0.6775(2) 0.6614(3) 1.000 0.042(3) d . . .
C94 C Uani 0.5414(5) 0.6475(2) 0.6339(3) 1.000 0.051(3) d . . .
C95 C Uani 0.7580(4) 0.68724(19) 0.7156(3) 1.000 0.037(3) d . . .
C96 C Uani 0.8165(5) 0.6653(2) 0.7218(4) 1.000 0.046(3) d . . .
N9 N Uani 0.6715(3) 0.50310(16) 0.7243(2) 1.000 0.033(2) d . . .
N10 N Uani 0.6496(3) 0.45505(17) 0.7509(3) 1.000 0.036(2) d . . .
N11 N Uani 0.6880(3) 0.59473(16) 0.8145(2) 1.000 0.0328(19) d . . .
N12 N Uani 0.7852(4) 0.60922(17) 0.8607(3) 1.000 0.040(3) d . . .
O13 O Uani 0.2537(3) 0.49971(18) 0.7900(2) 1.000 0.053(2) d . . .
O14 O Uani 0.2963(3) 0.45024(19) 0.8266(2) 1.000 0.051(3) d . . .
O15 O Uani 0.1565(3) 0.45188(16) 0.7253(2) 1.000 0.046(2) d . . .
O16 O Uani 0.1824(3) 0.40676(16) 0.7781(2) 1.000 0.051(3) d . . .
C97 C Uani 0.7726(4) 0.5306(2) 0.7711(3) 1.000 0.037(3) d . . .
C98 C Uani 0.8263(5) 0.5251(2) 0.7529(4) 1.000 0.047(3) d . . .
C99 C Uani 0.8399(5) 0.5482(2) 0.7230(4) 1.000 0.046(3) d . . .
C100 C Uani 0.8040(5) 0.5781(2) 0.7029(3) 1.000 0.047(4) d . . .
C101 C Uani 0.7395(5) 0.5830(2) 0.6899(3) 1.000 0.050(4) d . . .
C102 C Uani 0.6954(5) 0.5579(2) 0.6936(3) 1.000 0.045(3) d . . .
C103 C Uani 0.7101(4) 0.5322(2) 0.7265(3) 1.000 0.036(3) d . . .
C104 C Uani 0.6912(4) 0.4819(2) 0.7647(3) 1.000 0.039(3) d . . .
C105 C Uani 0.6191(4) 0.4895(2) 0.6862(3) 1.000 0.041(3) d . . .
C106 C Uani 0.6056(4) 0.4597(2) 0.7031(3) 1.000 0.039(3) d . . .
C107 C Uani 0.6521(4) 0.4251(2) 0.7813(3) 1.000 0.038(3) d . . .
C108 C Uani 0.6990(5) 0.3999(2) 0.7849(3) 1.000 0.043(3) d . . .
C109 C Uani 0.6991(5) 0.3711(2) 0.8129(4) 1.000 0.050(3) d . . .
C110 C Uani 0.6572(5) 0.3679(2) 0.8370(4) 1.000 0.051(3) d . . .
C111 C Uani 0.6116(5) 0.3934(2) 0.8332(3) 1.000 0.046(3) d . . .
C112 C Uani 0.6074(4) 0.4232(2) 0.8043(3) 1.000 0.033(3) d . . .
C113 C Uani 0.7472(5) 0.4032(2) 0.7588(4) 1.000 0.052(3) d . . .
C114 C Uani 0.7430(6) 0.3721(3) 0.7243(4) 1.000 0.070(5) d . . .
C115 C Uani 0.8169(5) 0.4067(3) 0.7971(4) 1.000 0.062(4) d . . .
C116 C Uani 0.5570(5) 0.4502(2) 0.7995(4) 1.000 0.045(3) d . . .
C117 C Uani 0.4921(5) 0.4386(2) 0.7619(4) 1.000 0.048(3) d . . .
C118 C Uani 0.5511(5) 0.4599(3) 0.8481(3) 1.000 0.052(4) d . . .
C119 C Uani 0.6382(4) 0.5479(2) 0.8399(3) 1.000 0.038(3) d . . .
C120 C Uani 0.5943(5) 0.5562(2) 0.8656(4) 1.000 0.047(3) d . . .
C121 C Uani 0.5299(6) 0.5576(2) 0.8425(5) 1.000 0.060(4) d . . .
C122 C Uani 0.4954(5) 0.5550(3) 0.7897(5) 1.000 0.066(4) d . . .
C123 C Uani 0.5172(5) 0.5660(2) 0.7549(4) 1.000 0.055(3) d . . .
C124 C Uani 0.5788(5) 0.5815(2) 0.7628(3) 1.000 0.043(3) d . . .
C125 C Uani 0.6320(5) 0.57475(19) 0.8026(3) 1.000 0.038(3) d . . .
C126 C Uani 0.7400(4) 0.5845(2) 0.8551(3) 1.000 0.036(3) d . . .
C127 C Uani 0.7028(4) 0.6248(2) 0.7955(3) 1.000 0.038(3) d . . .
C128 C Uani 0.7629(4) 0.6347(2) 0.8244(3) 1.000 0.034(3) d . . .
C129 C Uani 0.8441(5) 0.6126(2) 0.9051(4) 1.000 0.046(3) d . . .
C130 C Uani 0.8356(5) 0.6220(2) 0.9487(3) 1.000 0.050(3) d . . .
C131 C Uani 0.8920(6) 0.6221(3) 0.9907(4) 1.000 0.056(4) d . . .
C132 C Uani 0.9516(6) 0.6147(3) 0.9887(4) 1.000 0.066(4) d . . .
C133 C Uani 0.9579(5) 0.6078(3) 0.9436(4) 1.000 0.061(4) d . . .
C134 C Uani 0.9035(5) 0.6070(2) 0.9008(4) 1.000 0.047(3) d . . .
C135 C Uani 0.7727(5) 0.6345(2) 0.9505(4) 1.000 0.054(4) d . . .
C136 C Uani 0.7770(7) 0.6736(3) 0.9612(5) 1.000 0.080(5) d . . .
C137 C Uani 0.7499(7) 0.6158(3) 0.9854(5) 1.000 0.092(6) d . . .
C138 C Uani 0.9126(5) 0.6033(2) 0.8518(4) 1.000 0.048(3) d . . .
C139 C Uani 0.9372(5) 0.6370(2) 0.8391(4) 1.000 0.056(4) d . . .
C140 C Uani 0.9575(5) 0.5742(3) 0.8515(4) 1.000 0.063(4) d . . .
C141 C Uani 0.8700(5) 0.5185(2) 0.9147(4) 1.000 0.045(3) d . . .
C142 C Uani 0.9380(5) 0.5134(3) 0.9507(4) 1.000 0.059(4) d . . .
C143 C Uani 0.7377(5) 0.4653(2) 0.9053(3) 1.000 0.045(3) d . . .
C144 C Uani 0.7322(6) 0.4361(2) 0.9368(4) 1.000 0.056(4) d . . .
N13 N Uani 0.0523(4) 0.49761(19) 0.8122(3) 1.000 0.046(3) d . . .
N14 N Uani 0.0128(4) 0.47181(19) 0.7431(3) 1.000 0.044(3) d . . .
N15 N Uani 0.1949(4) 0.45411(17) 0.9311(3) 1.000 0.041(3) d . . .
N16 N Uani 0.2929(4) 0.46924(19) 0.9437(3) 1.000 0.045(3) d . . .
C145 C Uani 0.1569(5) 0.5239(2) 0.8322(4) 1.000 0.054(4) d . . .
C146 C Uani 0.1551(6) 0.5610(3) 0.8220(4) 1.000 0.067(4) d . . .
C147 C Uani 0.1645(6) 0.5848(3) 0.8583(5) 1.000 0.074(5) d . . .
C148 C Uani 0.1704(6) 0.5775(3) 0.9075(5) 1.000 0.071(5) d . . .
C149 C Uani 0.1409(5) 0.5524(3) 0.9221(4) 1.000 0.063(4) d . . .
C150 C Uani 0.0970(5) 0.5274(2) 0.8905(3) 1.000 0.052(3) d . . .
C151 C Uani 0.1013(5) 0.5171(2) 0.8477(4) 1.000 0.051(3) d . . .
C152 C Uani 0.0675(4) 0.4853(2) 0.7738(3) 1.000 0.038(3) d . . .
C153 C Uani -0.0113(5) 0.4914(2) 0.8048(4) 1.000 0.050(3) d . . .
C154 C Uani -0.0364(5) 0.4758(2) 0.7611(4) 1.000 0.050(3) d . . .
C155 C Uani 0.0029(4) 0.4585(2) 0.6939(3) 1.000 0.045(3) d . . .
C156 C Uani 0.0074(5) 0.4816(3) 0.6576(4) 1.000 0.058(4) d . . .
C157 C Uani 0.0020(6) 0.4671(3) 0.6129(4) 1.000 0.070(5) d . . .
C158 C Uani -0.0103(6) 0.4328(3) 0.6038(4) 1.000 0.065(4) d . . .
C159 C Uani -0.0196(5) 0.4111(3) 0.6368(5) 1.000 0.066(4) d . . .
C160 C Uani -0.0124(4) 0.4240(3) 0.6855(4) 1.000 0.047(3) d . . .
C161 C Uani 0.0175(5) 0.5199(3) 0.6658(4) 1.000 0.064(4) d . . .
C162 C Uani -0.0411(7) 0.5392(3) 0.6305(5) 1.000 0.088(5) d . . .
C163 C Uani 0.0806(6) 0.5318(3) 0.6621(5) 1.000 0.082(5) d . . .
C164 C Uani -0.0221(5) 0.3997(3) 0.7225(4) 1.000 0.060(4) d . . .
C165 C Uani -0.0939(6) 0.3884(3) 0.7050(5) 1.000 0.082(5) d . . .
C166 C Uani 0.0225(6) 0.3684(3) 0.7329(5) 1.000 0.078(5) d . . .
C167 C Uani 0.1378(5) 0.4192(2) 0.8606(3) 1.000 0.048(3) d . . .
C168 C Uani 0.1310(6) 0.3820(3) 0.8680(4) 1.000 0.061(4) d . . .
C169 C Uani 0.0774(6) 0.3686(3) 0.8698(4) 1.000 0.063(4) d . . .
C170 C Uani 0.0231(6) 0.3885(3) 0.8710(4) 1.000 0.069(5) d . . .
C171 C Uani 0.0245(6) 0.4196(3) 0.8921(4) 1.000 0.067(4) d . . .
C172 C Uani 0.0824(5) 0.4392(2) 0.9170(4) 1.000 0.054(4) d . . .
C173 C Uani 0.1352(5) 0.4381(2) 0.9048(3) 1.000 0.046(3) d . . .
C174 C Uani 0.2399(5) 0.4542(2) 0.9098(3) 1.000 0.041(3) d . . .
C175 C Uani 0.2183(5) 0.4698(2) 0.9770(3) 1.000 0.045(3) d . . .
C176 C Uani 0.2790(5) 0.4791(2) 0.9853(3) 1.000 0.044(3) d . . .
C177 C Uani 0.3558(5) 0.4731(3) 0.9402(3) 1.000 0.050(3) d . . .
C178 C Uani 0.3940(5) 0.4436(3) 0.9454(3) 1.000 0.056(4) d . . .
C179 C Uani 0.4546(5) 0.4486(3) 0.9423(4) 1.000 0.062(4) d . . .
C180 C Uani 0.4764(5) 0.4803(4) 0.9360(4) 1.000 0.063(5) d . . .
C181 C Uani 0.4375(5) 0.5083(3) 0.9322(3) 1.000 0.055(4) d . . .
C182 C Uani 0.3772(5) 0.5060(3) 0.9346(3) 1.000 0.053(4) d . . .
C183 C Uani 0.3722(6) 0.4080(3) 0.9548(4) 1.000 0.065(4) d . . .
C184 C Uani 0.3671(6) 0.3833(3) 0.9124(4) 1.000 0.085(5) d . . .
C185 C Uani 0.4207(6) 0.3931(3) 1.0042(4) 1.000 0.070(4) d . . .
C186 C Uani 0.3379(5) 0.5384(3) 0.9310(4) 1.000 0.058(4) d . . .
C187 C Uani 0.3324(6) 0.5605(3) 0.8863(4) 1.000 0.073(4) d . . .
C188 C Uani 0.3649(6) 0.5591(3) 0.9788(4) 1.000 0.071(5) d . . .
C189 C Uani 0.2981(5) 0.4780(3) 0.8062(3) 1.000 0.051(4) d . . .
C190 C Uani 0.3623(5) 0.4869(3) 0.8005(4) 1.000 0.062(4) d . . .
C191 C Uani 0.1650(5) 0.4206(3) 0.7352(4) 1.000 0.049(4) d . . .
C192 C Uani 0.1548(5) 0.3960(3) 0.6927(4) 1.000 0.056(4) d . . .
C193 C Uani 0.7923(6) 0.4336(3) 0.5766(4) 1.000 0.065(4) d . . .
C194 C Uani 0.7394(7) 0.4243(3) 0.5855(5) 1.000 0.079(5) d . . .
C195 C Uani 0.7230(6) 0.4399(3) 0.6223(5) 1.000 0.074(5) d . . .
C196 C Uani 0.7619(5) 0.4648(3) 0.6503(4) 1.000 0.058(4) d . . .
C197 C Uani 0.8142(5) 0.4759(3) 0.6411(4) 1.000 0.058(4) d . . .
C198 C Uani 0.8317(6) 0.4592(3) 0.6051(4) 1.000 0.061(4) d . . .
C199 C Uani 0.8098(7) 0.4171(4) 0.5361(5) 1.000 0.091(6) d . . .
C200 C Uani 0.2816(8) 0.8003(5) 0.3089(6) 0.890(8) 0.107(3) d DUP A 1
C201 C Uani 0.2606(8) 0.7691(5) 0.3171(7) 0.890(8) 0.108(3) d DUP A 1
C202 C Uani 0.2646(8) 0.7410(5) 0.2864(6) 0.890(8) 0.108(3) d DUP A 1
C203 C Uani 0.2896(8) 0.7457(5) 0.2518(6) 0.890(8) 0.108(3) d DUP A 1
C204 C Uani 0.3150(8) 0.7775(5) 0.2469(7) 0.890(8) 0.106(3) d DUP A 1
C205 C Uani 0.3082(8) 0.8039(5) 0.2733(6) 0.890(8) 0.107(3) d DUP A 1
C206 C Uani 0.2754(8) 0.8308(5) 0.3394(6) 0.890(8) 0.112(4) d DUP A 1
C00A C Uani 0.250(2) 0.8220(8) 0.2689(14) 0.110(8) 0.108(3) d DUP A 2
C01A C Uani 0.216(2) 0.8054(9) 0.2917(17) 0.110(8) 0.108(3) d DUP A 2
C02A C Uani 0.206(3) 0.7692(9) 0.2834(17) 0.110(8) 0.108(3) d DUP A 2
C03A C Uani 0.222(2) 0.7537(9) 0.2491(16) 0.110(8) 0.108(3) d DUP A 2
C04A C Uani 0.258(3) 0.7715(9) 0.2265(17) 0.110(8) 0.107(3) d DUP A 2
C05A C Uani 0.269(3) 0.8048(9) 0.2348(17) 0.110(8) 0.107(4) d DUP A 2
C06A C Uani 0.275(4) 0.8581(10) 0.286(3) 0.110(8) 0.110(5) d DUP A 2
H1 H Uiso 0.74100 0.60530 0.48210 1.000 0.0450 c RU . .
H2 H Uiso 0.77660 0.67030 0.46350 1.000 0.0610 c RU . .
H3 H Uiso 0.87810 0.66010 0.51660 1.000 0.0740 c RU . .
H4 H Uiso 0.90150 0.60760 0.56310 1.000 0.0840 c RU . .
H5 H Uiso 0.84190 0.59030 0.60420 1.000 0.0870 c RU . .
H6 H Uiso 0.75090 0.62230 0.60420 1.000 0.0730 c RU . .
H9 H Uiso 0.66620 0.66790 0.59800 1.000 0.0550 c RU . .
H10 H Uiso 0.56440 0.69780 0.55080 1.000 0.0470 c RU . .
H13 H Uiso 0.49940 0.76340 0.38100 1.000 0.0670 c RU . .
H14 H Uiso 0.39550 0.74230 0.34970 1.000 0.0700 c RU . .
H15 H Uiso 0.37030 0.69160 0.38180 1.000 0.0590 c RU . .
H17 H Uiso 0.63170 0.72830 0.48380 1.000 0.0560 c RU . .
H18A H Uiso 0.57750 0.79350 0.44300 1.000 0.0830 c RU . .
H18B H Uiso 0.64670 0.78880 0.48620 1.000 0.0830 c RU . .
H18C H Uiso 0.58210 0.77940 0.49580 1.000 0.0830 c RU . .
H19A H Uiso 0.64170 0.71750 0.40670 1.000 0.0840 c RU . .
H19B H Uiso 0.68810 0.74770 0.43720 1.000 0.0840 c RU . .
H19C H Uiso 0.62280 0.75680 0.39190 1.000 0.0840 c RU . .
H20 H Uiso 0.48580 0.63840 0.47570 1.000 0.0550 c RU . .
H21A H Uiso 0.36910 0.67170 0.47370 1.000 0.0960 c RU . .
H21B H Uiso 0.43840 0.67800 0.51620 1.000 0.0960 c RU . .
H21C H Uiso 0.40500 0.64090 0.50990 1.000 0.0960 c RU . .
H22A H Uiso 0.35810 0.63670 0.40120 1.000 0.0950 c RU . .
H22B H Uiso 0.39300 0.60510 0.43580 1.000 0.0950 c RU . .
H22C H Uiso 0.41970 0.61890 0.39500 1.000 0.0950 c RU . .
H23 H Uiso 0.53890 0.59030 0.47060 1.000 0.0440 c RU . .
H24 H Uiso 0.48160 0.53000 0.42340 1.000 0.0560 c RU . .
H25 H Uiso 0.41970 0.52790 0.46880 1.000 0.0620 c RU . .
H26 H Uiso 0.44040 0.56460 0.53880 1.000 0.0650 c RU . .
H27 H Uiso 0.53960 0.57370 0.59220 1.000 0.0650 c RU . .
H28 H Uiso 0.63260 0.55010 0.58350 1.000 0.0590 c RU . .
H31 H Uiso 0.71590 0.51320 0.56730 1.000 0.0620 c RU . .
H32 H Uiso 0.77650 0.49640 0.51510 1.000 0.0710 c RU . .
H35 H Uiso 0.66970 0.47420 0.31230 1.000 0.0620 c RU . .
H36 H Uiso 0.75990 0.49750 0.30410 1.000 0.0700 c RU . .
H37 H Uiso 0.83180 0.53120 0.36600 1.000 0.0610 c RU . .
H39 H Uiso 0.62390 0.48340 0.41880 1.000 0.0570 c RU . .
H40A H Uiso 0.59280 0.42700 0.38870 1.000 0.0980 c RU . .
H40B H Uiso 0.67000 0.42980 0.40700 1.000 0.0980 c RU . .
H40C H Uiso 0.62700 0.43120 0.34930 1.000 0.0980 c RU . .
H41A H Uiso 0.55990 0.48520 0.31370 1.000 0.0930 c RU . .
H41B H Uiso 0.55640 0.51510 0.35040 1.000 0.0930 c RU . .
H41C H Uiso 0.52390 0.47850 0.35150 1.000 0.0930 c RU . .
H42 H Uiso 0.80970 0.55740 0.47750 1.000 0.0660 c RU . .
H43A H Uiso 0.91380 0.52260 0.46070 1.000 0.1000 c RU . .
H43B H Uiso 0.87650 0.50740 0.49390 1.000 0.1000 c RU . .
H43C H Uiso 0.91920 0.54150 0.51090 1.000 0.1000 c RU . .
H44A H Uiso 0.87580 0.57710 0.41430 1.000 0.0870 c RU . .
H44B H Uiso 0.87580 0.59770 0.46190 1.000 0.0870 c RU . .
H44C H Uiso 0.81100 0.59550 0.41380 1.000 0.0870 c RU . .
H46A H Uiso 0.64010 0.59520 0.27300 1.000 0.0700 c RU . .
H46B H Uiso 0.69960 0.57050 0.30210 1.000 0.0700 c RU . .
H46C H Uiso 0.70940 0.61130 0.30430 1.000 0.0700 c RU . .
H48A H Uiso 0.45970 0.63910 0.27470 1.000 0.0670 c RU . .
H48B H Uiso 0.44290 0.66450 0.31160 1.000 0.0670 c RU . .
H48C H Uiso 0.41440 0.62620 0.30330 1.000 0.0670 c RU . .
H49 H Uiso 0.57050 0.77320 0.67200 1.000 0.0520 c RU . .
H50 H Uiso 0.56640 0.77760 0.57610 1.000 0.0600 c RU . .
H51 H Uiso 0.48340 0.81370 0.55800 1.000 0.0720 c RU . .
H52 H Uiso 0.44950 0.83540 0.62000 1.000 0.0820 c RU . .
H53 H Uiso 0.51710 0.85540 0.68990 1.000 0.0850 c RU . .
H54 H Uiso 0.63130 0.85730 0.70730 1.000 0.0730 c RU . .
H57 H Uiso 0.74300 0.85740 0.70720 1.000 0.0790 c RU . .
H58 H Uiso 0.84580 0.82730 0.71680 1.000 0.0720 c RU . .
H61 H Uiso 0.88910 0.71580 0.62170 1.000 0.0780 c RU . .
H62 H Uiso 0.97790 0.70640 0.69620 1.000 0.0980 c RU . .
H63 H Uiso 0.97540 0.72720 0.76930 1.000 0.0830 c RU . .
H65 H Uiso 0.74060 0.75270 0.60770 1.000 0.0580 c RU . .
H66A H Uiso 0.75820 0.79470 0.55290 1.000 0.1230 c RU . .
H66B H Uiso 0.83390 0.79350 0.58570 1.000 0.1230 c RU . .
H66C H Uiso 0.78340 0.80700 0.60920 1.000 0.1230 c RU . .
H67A H Uiso 0.74000 0.73380 0.53170 1.000 0.1180 c RU . .
H67B H Uiso 0.77680 0.70530 0.57180 1.000 0.1180 c RU . .
H67C H Uiso 0.81740 0.73160 0.55220 1.000 0.1180 c RU . .
H68 H Uiso 0.84360 0.77360 0.78440 1.000 0.0740 c RU . .
H69A H Uiso 0.98250 0.77800 0.82300 1.000 0.1650 c RU . .
H69B H Uiso 0.93590 0.79670 0.84610 1.000 0.1650 c RU . .
H69C H Uiso 0.93610 0.80850 0.79350 1.000 0.1650 c RU . .
H70A H Uiso 0.85930 0.71640 0.81240 1.000 0.0900 c RU . .
H70B H Uiso 0.89790 0.74090 0.85780 1.000 0.0900 c RU . .
H70C H Uiso 0.93620 0.72040 0.82940 1.000 0.0900 c RU . .
H71 H Uiso 0.74430 0.76070 0.78910 1.000 0.0480 c RU . .
H72 H Uiso 0.74110 0.71480 0.86140 1.000 0.0550 c RU . .
H73 H Uiso 0.81930 0.74590 0.91670 1.000 0.0640 c RU . .
H74 H Uiso 0.84770 0.80050 0.89840 1.000 0.0710 c RU . .
H75 H Uiso 0.77620 0.83870 0.85670 1.000 0.0620 c RU . .
H76 H Uiso 0.66190 0.82720 0.82820 1.000 0.0510 c RU . .
H79 H Uiso 0.55180 0.80700 0.81110 1.000 0.0580 c RU . .
H80 H Uiso 0.45770 0.76870 0.77090 1.000 0.0550 c RU . .
H83 H Uiso 0.45300 0.63030 0.76320 1.000 0.0670 c RU . .
H84 H Uiso 0.38410 0.63110 0.68090 1.000 0.0710 c RU . .
H85 H Uiso 0.37690 0.67820 0.63190 1.000 0.0700 c RU . .
H87 H Uiso 0.53420 0.70470 0.83030 1.000 0.0550 c RU . .
H88A H Uiso 0.44370 0.67760 0.83980 1.000 0.0890 c RU . .
H88B H Uiso 0.50940 0.66900 0.88490 1.000 0.0890 c RU . .
H88C H Uiso 0.47790 0.64100 0.84270 1.000 0.0890 c RU . .
H89A H Uiso 0.58310 0.63750 0.82290 1.000 0.0830 c RU . .
H89B H Uiso 0.61280 0.66180 0.87020 1.000 0.0830 c RU . .
H89C H Uiso 0.61710 0.67300 0.81860 1.000 0.0830 c RU . .
H90 H Uiso 0.47560 0.75370 0.66620 1.000 0.0690 c RU . .
H91A H Uiso 0.37320 0.78050 0.62740 1.000 0.1040 c RU . .
H91B H Uiso 0.38310 0.76880 0.68240 1.000 0.1040 c RU . .
H91C H Uiso 0.33810 0.74660 0.63640 1.000 0.1040 c RU . .
H92A H Uiso 0.38920 0.71710 0.58230 1.000 0.0940 c RU . .
H92B H Uiso 0.46630 0.71790 0.59780 1.000 0.0940 c RU . .
H92C H Uiso 0.42490 0.75230 0.57940 1.000 0.0940 c RU . .
H94A H Uiso 0.50610 0.65590 0.60450 1.000 0.0760 c RU . .
H94B H Uiso 0.52330 0.63530 0.65530 1.000 0.0760 c RU . .
H94C H Uiso 0.56900 0.63190 0.62390 1.000 0.0760 c RU . .
H96A H Uiso 0.81730 0.65940 0.68930 1.000 0.0690 c RU . .
H96B H Uiso 0.81430 0.64410 0.73950 1.000 0.0690 c RU . .
H96C H Uiso 0.85590 0.67800 0.74080 1.000 0.0690 c RU . .
H14A H Uiso 0.69880 0.37030 0.70000 1.000 0.1050 c RU . .
H14B H Uiso 0.75430 0.35100 0.74400 1.000 0.1050 c RU . .
H14C H Uiso 0.77330 0.37550 0.70730 1.000 0.1050 c RU . .
H15A H Uiso 0.83020 0.38500 0.81490 1.000 0.0920 c RU . .
H15B H Uiso 0.81830 0.42500 0.82050 1.000 0.0920 c RU . .
H15C H Uiso 0.84650 0.41230 0.78010 1.000 0.0920 c RU . .
H17A H Uiso 0.46080 0.45740 0.75520 1.000 0.0710 c RU . .
H17B H Uiso 0.47620 0.41880 0.77500 1.000 0.0710 c RU . .
H17C H Uiso 0.49760 0.43200 0.73110 1.000 0.0710 c RU . .
H18D H Uiso 0.52020 0.47890 0.84270 1.000 0.0780 c RU . .
H18E H Uiso 0.59350 0.46710 0.87160 1.000 0.0780 c RU . .
H18F H Uiso 0.53560 0.44010 0.86130 1.000 0.0780 c RU . .
H36A H Uiso 0.79320 0.68540 0.93820 1.000 0.1200 c RU . .
H36B H Uiso 0.80660 0.67780 0.99510 1.000 0.1200 c RU . .
H36C H Uiso 0.73390 0.68250 0.95690 1.000 0.1200 c RU . .
H37A H Uiso 0.70770 0.62490 0.98310 1.000 0.1370 c RU . .
H37B H Uiso 0.78120 0.61880 1.01910 1.000 0.1370 c RU . .
H37C H Uiso 0.74570 0.59130 0.97700 1.000 0.1370 c RU . .
H38C H Uiso 0.90860 0.65570 0.84100 1.000 0.0850 c RU . .
H39A H Uiso 0.93760 0.63570 0.80560 1.000 0.0850 c RU . .
H39B H Uiso 0.98120 0.64130 0.86260 1.000 0.0850 c RU . .
H40D H Uiso 0.96230 0.57330 0.81940 1.000 0.0940 c RU . .
H40E H Uiso 0.93930 0.55240 0.85750 1.000 0.0940 c RU . .
H40F H Uiso 0.99990 0.57790 0.87750 1.000 0.0940 c RU . .
H42A H Uiso 0.96550 0.53220 0.94750 1.000 0.0880 c RU . .
H42B H Uiso 0.95490 0.49150 0.94390 1.000 0.0880 c RU . .
H42C H Uiso 0.93800 0.51310 0.98440 1.000 0.0880 c RU . .
H44D H Uiso 0.68690 0.43330 0.93350 1.000 0.0840 c RU . .
H44E H Uiso 0.75880 0.44080 0.97140 1.000 0.0840 c RU . .
H44F H Uiso 0.74740 0.41500 0.92620 1.000 0.0840 c RU . .
H97 H Uiso 0.77930 0.55360 0.78760 1.000 0.0430 c RU . .
H98 H Uiso 0.85190 0.50490 0.76250 1.000 0.0570 c RU . .
H99 H Uiso 0.87690 0.54370 0.71480 1.000 0.0560 c RU . .
H100 H Uiso 0.82800 0.59710 0.69790 1.000 0.0570 c RU . .
H101 H Uiso 0.72260 0.60490 0.67730 1.000 0.0600 c RU . .
H102 H Uiso 0.65190 0.55940 0.67100 1.000 0.0540 c RU . .
H105 H Uiso 0.59720 0.49930 0.65460 1.000 0.0500 c RU . .
H106 H Uiso 0.57170 0.44440 0.68550 1.000 0.0470 c RU . .
H109 H Uiso 0.72910 0.35310 0.81520 1.000 0.0600 c RU . .
H110 H Uiso 0.65920 0.34820 0.85680 1.000 0.0610 c RU . .
H111 H Uiso 0.58260 0.39070 0.85020 1.000 0.0550 c RU . .
H113 H Uiso 0.73660 0.42450 0.73820 1.000 0.0620 c RU . .
H116 H Uiso 0.57020 0.47140 0.78610 1.000 0.0540 c RU . .
H119 H Uiso 0.62250 0.52590 0.82160 1.000 0.0460 c RU . .
H120 H Uiso 0.61230 0.56080 0.90010 1.000 0.0560 c RU . .
H121 H Uiso 0.50460 0.56070 0.86250 1.000 0.0720 c RU . .
H122 H Uiso 0.45380 0.54450 0.77870 1.000 0.0800 c RU . .
H123 H Uiso 0.48890 0.56320 0.72160 1.000 0.0650 c RU . .
H124 H Uiso 0.58210 0.59730 0.73890 1.000 0.0520 c RU . .
H127 H Uiso 0.67520 0.63650 0.76690 1.000 0.0460 c RU . .
H128 H Uiso 0.78550 0.65460 0.82090 1.000 0.0410 c RU . .
H131 H Uiso 0.88920 0.62740 1.02170 1.000 0.0670 c RU . .
H132 H Uiso 0.98880 0.61420 1.01820 1.000 0.0790 c RU . .
H133 H Uiso 0.99950 0.60370 0.94240 1.000 0.0730 c RU . .
H135 H Uiso 0.73910 0.63120 0.91670 1.000 0.0650 c RU . .
H138 H Uiso 0.86930 0.59850 0.82570 1.000 0.0570 c RU . .
H62A H Uiso -0.04260 0.53660 0.59660 1.000 0.1310 c RU . .
H62B H Uiso -0.03740 0.56370 0.63920 1.000 0.1310 c RU . .
H62C H Uiso -0.08080 0.52990 0.63300 1.000 0.1310 c RU . .
H63A H Uiso 0.07850 0.52890 0.62810 1.000 0.1240 c RU . .
H63B H Uiso 0.11640 0.51810 0.68430 1.000 0.1240 c RU . .
H63C H Uiso 0.08770 0.55610 0.67140 1.000 0.1240 c RU . .
H65A H Uiso -0.12150 0.40870 0.70030 1.000 0.1220 c RU . .
H65B H Uiso -0.10020 0.37340 0.72980 1.000 0.1220 c RU . .
H65C H Uiso -0.10530 0.37600 0.67370 1.000 0.1220 c RU . .
H66D H Uiso 0.01100 0.35420 0.70300 1.000 0.1160 c RU . .
H66E H Uiso 0.01760 0.35480 0.75960 1.000 0.1160 c RU . .
H66F H Uiso 0.06760 0.37600 0.74250 1.000 0.1160 c RU . .
H84A H Uiso 0.34530 0.36220 0.91610 1.000 0.1280 c RU . .
H84B H Uiso 0.41060 0.37780 0.91330 1.000 0.1280 c RU . .
H84C H Uiso 0.34210 0.39420 0.88080 1.000 0.1280 c RU . .
H85A H Uiso 0.40370 0.37150 1.01170 1.000 0.1050 c RU . .
H85B H Uiso 0.42620 0.40960 1.03090 1.000 0.1050 c RU . .
H85C H Uiso 0.46260 0.38900 1.00110 1.000 0.1050 c RU . .
H87A H Uiso 0.31220 0.54700 0.85600 1.000 0.1090 c RU . .
H87B H Uiso 0.37570 0.56780 0.88870 1.000 0.1090 c RU . .
H87C H Uiso 0.30580 0.58070 0.88540 1.000 0.1090 c RU . .
H88D H Uiso 0.40790 0.56790 0.98280 1.000 0.1070 c RU . .
H88E H Uiso 0.36830 0.54430 1.00690 1.000 0.1070 c RU . .
H88F H Uiso 0.33590 0.57840 0.97740 1.000 0.1070 c RU . .
H90A H Uiso 0.35720 0.48490 0.76570 1.000 0.0930 c RU . .
H90B H Uiso 0.39600 0.47100 0.82030 1.000 0.0930 c RU . .
H90C H Uiso 0.37480 0.51050 0.81190 1.000 0.0930 c RU . .
H92D H Uiso 0.10890 0.39590 0.67130 1.000 0.0830 c RU . .
H92E H Uiso 0.16780 0.37280 0.70570 1.000 0.0830 c RU . .
H92F H Uiso 0.18100 0.40330 0.67380 1.000 0.0830 c RU . .
H145 H Uiso 0.19710 0.51950 0.86160 1.000 0.0650 c RU . .
H146 H Uiso 0.14730 0.56850 0.78930 1.000 0.0810 c RU . .
H147 H Uiso 0.16720 0.60820 0.84990 1.000 0.0890 c RU . .
H148 H Uiso 0.19840 0.59190 0.93250 1.000 0.0860 c RU . .
H149 H Uiso 0.14940 0.55080 0.95640 1.000 0.0750 c RU . .
H150 H Uiso 0.06410 0.51790 0.90020 1.000 0.0620 c RU . .
H153 H Uiso -0.03320 0.49700 0.82640 1.000 0.0600 c RU . .
H154 H Uiso -0.08010 0.46870 0.74520 1.000 0.0590 c RU . .
H157 H Uiso 0.00690 0.48130 0.58800 1.000 0.0840 c RU . .
H158 H Uiso -0.01230 0.42390 0.57290 1.000 0.0790 c RU . .
H159 H Uiso -0.03070 0.38770 0.62830 1.000 0.0790 c RU . .
H161 H Uiso 0.01990 0.52490 0.70010 1.000 0.0770 c RU . .
H164 H Uiso -0.01190 0.41250 0.75420 1.000 0.0720 c RU . .
H167 H Uiso 0.09860 0.42630 0.83190 1.000 0.0570 c RU . .
H168 H Uiso 0.16660 0.36730 0.87160 1.000 0.0730 c RU . .
H169 H Uiso 0.07430 0.34430 0.87040 1.000 0.0760 c RU . .
H170 H Uiso -0.01850 0.37860 0.85510 1.000 0.0820 c RU . .
H171 H Uiso -0.01560 0.42920 0.89040 1.000 0.0800 c RU . .
H172 H Uiso 0.08330 0.45370 0.94350 1.000 0.0650 c RU . .
H175 H Uiso 0.19530 0.47320 0.99840 1.000 0.0540 c RU . .
H176 H Uiso 0.30760 0.49040 1.01390 1.000 0.0520 c RU . .
H179 H Uiso 0.48160 0.42920 0.94460 1.000 0.0740 c RU . .
H180 H Uiso 0.51810 0.48300 0.93430 1.000 0.0760 c RU . .
H181 H Uiso 0.45300 0.53030 0.92780 1.000 0.0650 c RU . .
H183 H Uiso 0.32860 0.41010 0.95730 1.000 0.0780 c RU . .
H186 H Uiso 0.29300 0.53110 0.92710 1.000 0.0690 c RU . .
H99A H Uiso 0.77240 0.41800 0.50500 1.000 0.1370 c RU . .
H99B H Uiso 0.82210 0.39310 0.54470 1.000 0.1370 c RU . .
H99C H Uiso 0.84620 0.42950 0.53240 1.000 0.1370 c RU . .
H194 H Uiso 0.71240 0.40660 0.56620 1.000 0.0950 c RU . .
H195 H Uiso 0.68500 0.43320 0.62770 1.000 0.0890 c RU . .
H196 H Uiso 0.75230 0.47470 0.67680 1.000 0.0690 c RU . .
H197 H Uiso 0.83890 0.49480 0.65890 1.000 0.0700 c RU . .
H198 H Uiso 0.87030 0.46550 0.60020 1.000 0.0730 c RU . .
H06A H Uiso 0.23410 0.84250 0.32230 0.890(8) 0.1680 c RUP A 1
H06B H Uiso 0.31110 0.84680 0.34390 0.890(8) 0.1680 c RUP A 1
H06C H Uiso 0.27680 0.82280 0.37170 0.890(8) 0.1680 c RUP A 1
H201 H Uiso 0.24370 0.76590 0.34240 0.890(8) 0.1290 c RUP A 1
H202 H Uiso 0.24940 0.71900 0.29090 0.890(8) 0.1300 c RUP A 1
H203 H Uiso 0.29000 0.72740 0.23030 0.890(8) 0.1290 c RUP A 1
H204 H Uiso 0.33730 0.78030 0.22480 0.890(8) 0.1280 c RUP A 1
H205 H Uiso 0.32200 0.82600 0.26750 0.890(8) 0.1280 c RUP A 1
H01A H Uiso 0.19840 0.81730 0.31260 0.110(8) 0.1290 c RUP A 2
H02A H Uiso 0.18680 0.75620 0.30240 0.110(8) 0.1290 c RUP A 2
H03A H Uiso 0.20980 0.73050 0.24020 0.110(8) 0.1290 c RUP A 2
H04A H Uiso 0.27490 0.75980 0.20510 0.110(8) 0.1290 c RUP A 2
H05A H Uiso 0.28940 0.81720 0.21660 0.110(8) 0.1290 c RUP A 2
H06D H Uiso 0.31450 0.85680 0.31510 0.110(8) 0.1650 c RUP A 2
H06E H Uiso 0.24180 0.87090 0.29320 0.110(8) 0.1650 c RUP A 2
H06F H Uiso 0.28440 0.86980 0.25910 0.110(8) 0.1650 c RUP A 2


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 2.9147(12) . . yes
Pd1 O1 2.102(6) . . yes
Pd1 O3 2.145(6) . . yes
Pd1 C1 2.023(9) . . yes
Pd1 C8 1.968(9) . . yes
Pd2 O2 2.121(6) . . yes
Pd2 O4 2.112(6) . . yes
Pd2 C23 2.008(9) . . yes
Pd2 C30 1.947(9) . . yes
Pd3 O7 2.131(6) . . yes
Pd3 C49 1.993(10) . . yes
Pd3 C56 1.967(9) . . yes
Pd3 O5 2.112(6) . . yes
Pd3 Pd4 2.8731(10) . . yes
Pd4 O8 2.116(7) . . yes
Pd4 O6 2.150(5) . . yes
Pd4 C78 1.971(11) . . yes
Pd4 C71 2.021(8) . . yes
Pd5 Pd6 2.8796(10) . . yes
Pd5 O11 2.136(6) . . yes
Pd5 C97 2.013(8) . . yes
Pd5 O9 2.101(6) . . yes
Pd5 C104 1.935(9) . . yes
Pd6 O10 2.135(6) . . yes
Pd6 O12 2.104(6) . . yes
Pd6 C119 2.026(9) . . yes
Pd6 C126 1.944(8) . . yes
Pd7 O15 2.158(6) . . yes
Pd7 C152 1.941(9) . . yes
Pd7 C145 2.029(10) . . yes
Pd7 Pd8 2.8771(12) . . yes
Pd7 O13 2.087(7) . . yes
Pd8 O14 2.136(7) . . yes
Pd8 C174 1.936(8) . . yes
Pd8 O16 2.094(6) . . yes
Pd8 C167 2.029(11) . . yes
O1 C45 1.270(9) . . yes
O2 C45 1.246(10) . . yes
O3 C47 1.232(10) . . yes
O4 C47 1.284(10) . . yes
N1 C8 1.365(10) . . yes
N1 C9 1.388(12) . . yes
N1 C7 1.404(14) . . yes
N2 C8 1.334(12) . . yes
N2 C10 1.380(10) . . yes
N2 C11 1.461(11) . . yes
N3 C29 1.393(14) . . yes
N3 C30 1.379(11) . . yes
N3 C31 1.398(13) . . yes
N4 C32 1.393(14) . . yes
N4 C33 1.453(13) . . yes
N4 C30 1.339(14) . . yes
C1 C2 1.482(15) . . no
C1 C7 1.496(12) . . no
C2 C3 1.343(17) . . no
C3 C4 1.473(16) . . no
C4 C5 1.323(18) . . no
C5 C6 1.433(18) . . no
O5 C93 1.251(10) . . yes
O6 C93 1.281(10) . . yes
C6 C7 1.352(14) . . no
O7 C95 1.265(10) . . yes
O8 C95 1.260(10) . . yes
C9 C10 1.330(14) . . no
C11 C12 1.419(12) . . no
C11 C16 1.363(15) . . no
C12 C13 1.397(14) . . no
C12 C17 1.508(15) . . no
C13 C14 1.365(18) . . no
C14 C15 1.384(15) . . no
C15 C16 1.405(14) . . no
C16 C20 1.529(13) . . no
C17 C18 1.549(11) . . no
C17 C19 1.505(15) . . no
C20 C21 1.542(17) . . no
C20 C22 1.534(15) . . no
C23 C29 1.489(12) . . no
C23 C24 1.500(14) . . no
C24 C25 1.334(16) . . no
C25 C26 1.469(15) . . no
C26 C27 1.347(18) . . no
C27 C28 1.442(18) . . no
C28 C29 1.356(14) . . no
C31 C32 1.329(17) . . no
C33 C38 1.385(16) . . no
C33 C34 1.397(13) . . no
C34 C39 1.524(16) . . no
C34 C35 1.403(16) . . no
C35 C36 1.357(19) . . no
C36 C37 1.385(15) . . no
C37 C38 1.397(14) . . no
C38 C42 1.536(14) . . no
C39 C41 1.532(16) . . no
C39 C40 1.558(11) . . no
C42 C43 1.540(16) . . no
C42 C44 1.517(16) . . no
C45 C46 1.518(13) . . no
C47 C48 1.532(13) . . no
C1 H1 1.0000 . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
N5 C56 1.343(11) . . yes
N5 C55 1.430(15) . . yes
N5 C57 1.363(15) . . yes
C5 H5 0.9500 . . no
N6 C59 1.438(13) . . yes
C6 H6 0.9500 . . no
N6 C58 1.400(11) . . yes
N6 C56 1.333(15) . . yes
N7 C77 1.402(14) . . yes
N7 C79 1.360(14) . . yes
N7 C78 1.354(10) . . yes
N8 C81 1.448(12) . . yes
N8 C78 1.346(15) . . yes
N8 C80 1.400(12) . . yes
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C17 H17 1.0000 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
C20 H20 1.0000 . . no
C21 H21C 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21A 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23 1.0000 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C35 H35 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C39 H39 1.0000 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C41 H41C 0.9800 . . no
C41 H41B 0.9800 . . no
C41 H41A 0.9800 . . no
C42 H42 1.0000 . . no
C43 H43A 0.9800 . . no
C43 H43C 0.9800 . . no
C43 H43B 0.9800 . . no
C44 H44A 0.9800 . . no
C44 H44B 0.9800 . . no
C44 H44C 0.9800 . . no
C46 H46A 0.9800 . . no
C46 H46C 0.9800 . . no
C46 H46B 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48C 0.9800 . . no
C48 H48B 0.9800 . . no
O9 C141 1.283(12) . . yes
O10 C141 1.236(13) . . yes
O11 C143 1.249(12) . . yes
O12 C143 1.271(11) . . yes
C49 C55 1.494(12) . . no
C49 C50 1.497(14) . . no
C50 C51 1.325(16) . . no
C51 C52 1.438(17) . . no
C52 C53 1.323(19) . . no
C53 C54 1.46(2) . . no
C54 C55 1.353(14) . . no
C57 C58 1.347(19) . . no
C59 C64 1.401(15) . . no
C59 C60 1.413(16) . . no
C60 C61 1.366(19) . . no
C60 C65 1.530(15) . . no
C61 C62 1.42(2) . . no
C62 C63 1.36(2) . . no
C63 C64 1.401(17) . . no
C64 C68 1.500(15) . . no
C65 C66 1.525(14) . . no
C65 C67 1.528(14) . . no
C68 C70 1.535(13) . . no
C68 C69 1.536(18) . . no
C71 C77 1.499(13) . . no
C71 C72 1.485(12) . . no
C72 C73 1.339(14) . . no
C73 C74 1.432(17) . . no
C74 C75 1.329(15) . . no
C75 C76 1.466(15) . . no
C76 C77 1.343(11) . . no
C79 C80 1.349(14) . . no
C81 C86 1.390(15) . . no
C81 C82 1.390(13) . . no
C82 C83 1.402(13) . . no
C82 C87 1.541(15) . . no
C83 C84 1.381(15) . . no
C84 C85 1.364(15) . . no
C85 C86 1.388(13) . . no
C86 C90 1.523(13) . . no
C87 C89 1.546(16) . . no
C87 C88 1.531(16) . . no
C90 C91 1.529(18) . . no
C90 C92 1.542(16) . . no
C93 C94 1.504(12) . . no
C95 C96 1.508(14) . . no
N9 C103 1.407(11) . . yes
N9 C104 1.371(10) . . yes
N9 C105 1.385(10) . . yes
N10 C107 1.452(11) . . yes
N10 C106 1.389(12) . . yes
N10 C104 1.354(11) . . yes
N11 C125 1.398(12) . . yes
N11 C126 1.375(10) . . yes
N11 C127 1.384(10) . . yes
N12 C128 1.401(11) . . yes
N12 C126 1.356(12) . . yes
N12 C129 1.470(14) . . yes
C49 H49 1.0000 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C53 H53 0.9500 . . no
C54 H54 0.9500 . . no
C57 H57 0.9500 . . no
C58 H58 0.9500 . . no
C61 H61 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C65 H65 1.0000 . . no
C66 H66C 0.9800 . . no
C66 H66B 0.9800 . . no
C66 H66A 0.9800 . . no
C67 H67A 0.9800 . . no
C67 H67B 0.9800 . . no
C67 H67C 0.9800 . . no
C68 H68 1.0000 . . no
C69 H69C 0.9800 . . no
C69 H69B 0.9800 . . no
C69 H69A 0.9800 . . no
C70 H70C 0.9800 . . no
C70 H70A 0.9800 . . no
C70 H70B 0.9800 . . no
C71 H71 1.0000 . . no
C72 H72 0.9500 . . no
C73 H73 0.9500 . . no
C74 H74 0.9500 . . no
C75 H75 0.9500 . . no
C76 H76 0.9500 . . no
C79 H79 0.9500 . . no
C80 H80 0.9500 . . no
C83 H83 0.9500 . . no
C84 H84 0.9500 . . no
C85 H85 0.9500 . . no
C87 H87 1.0000 . . no
C88 H88A 0.9800 . . no
C88 H88B 0.9800 . . no
C88 H88C 0.9800 . . no
C89 H89C 0.9800 . . no
C89 H89A 0.9800 . . no
C89 H89B 0.9800 . . no
C90 H90 1.0000 . . no
C91 H91B 0.9800 . . no
C91 H91C 0.9800 . . no
C91 H91A 0.9800 . . no
C92 H92C 0.9800 . . no
C92 H92B 0.9800 . . no
C92 H92A 0.9800 . . no
C94 H94B 0.9800 . . no
C94 H94A 0.9800 . . no
C94 H94C 0.9800 . . no
C96 H96C 0.9800 . . no
C96 H96B 0.9800 . . no
C96 H96A 0.9800 . . no
O13 C189 1.252(13) . . yes
O14 C189 1.241(13) . . yes
O15 C191 1.249(13) . . yes
O16 C191 1.283(12) . . yes
C97 C103 1.515(12) . . no
C97 C98 1.486(15) . . no
C98 C99 1.360(14) . . no
C99 C100 1.411(13) . . no
C100 C101 1.353(16) . . no
C101 C102 1.414(14) . . no
C102 C103 1.340(11) . . no
C105 C106 1.336(11) . . no
C107 C112 1.387(13) . . no
C107 C108 1.406(13) . . no
C108 C109 1.385(12) . . no
C108 C113 1.527(16) . . no
C109 C110 1.360(16) . . no
C110 C111 1.392(14) . . no
C111 C112 1.416(11) . . no
C112 C116 1.503(13) . . no
C113 C114 1.554(15) . . no
C113 C115 1.547(16) . . no
C116 C118 1.516(14) . . no
C116 C117 1.524(16) . . no
C119 C125 1.477(11) . . no
C119 C120 1.465(15) . . no
C120 C121 1.339(18) . . no
C121 C122 1.449(19) . . no
C122 C123 1.342(17) . . no
C123 C124 1.433(16) . . no
C124 C125 1.343(13) . . no
C127 C128 1.347(13) . . no
C129 C130 1.398(14) . . no
C129 C134 1.386(17) . . no
C130 C135 1.497(16) . . no
C130 C131 1.394(15) . . no
C131 C132 1.38(2) . . no
C132 C133 1.396(16) . . no
C133 C134 1.382(16) . . no
C134 C138 1.519(16) . . no
C135 C137 1.481(18) . . no
C135 C136 1.549(14) . . no
C138 C139 1.517(13) . . no
C138 C140 1.510(15) . . no
C141 C142 1.503(16) . . no
C143 C144 1.493(13) . . no
N13 C151 1.416(13) . . yes
N13 C152 1.367(12) . . yes
N13 C153 1.369(15) . . yes
N14 C152 1.324(12) . . yes
N14 C154 1.381(15) . . yes
N14 C155 1.462(11) . . yes
N15 C173 1.410(13) . . yes
N15 C174 1.354(14) . . yes
N15 C175 1.386(11) . . yes
N16 C177 1.444(15) . . yes
N16 C174 1.360(13) . . yes
N16 C176 1.408(13) . . yes
C97 H97 1.0000 . . no
C98 H98 0.9500 . . no
C99 H99 0.9500 . . no
C100 H100 0.9500 . . no
C101 H101 0.9500 . . no
C102 H102 0.9500 . . no
C105 H105 0.9500 . . no
C106 H106 0.9500 . . no
C109 H109 0.9500 . . no
C110 H110 0.9500 . . no
C111 H111 0.9500 . . no
C113 H113 1.0000 . . no
C114 H14A 0.9800 . . no
C114 H14B 0.9800 . . no
C114 H14C 0.9800 . . no
C115 H15C 0.9800 . . no
C115 H15B 0.9800 . . no
C115 H15A 0.9800 . . no
C116 H116 1.0000 . . no
C117 H17C 0.9800 . . no
C117 H17B 0.9800 . . no
C117 H17A 0.9800 . . no
C118 H18D 0.9800 . . no
C118 H18E 0.9800 . . no
C118 H18F 0.9800 . . no
C119 H119 1.0000 . . no
C120 H120 0.9500 . . no
C121 H121 0.9500 . . no
C122 H122 0.9500 . . no
C123 H123 0.9500 . . no
C124 H124 0.9500 . . no
C127 H127 0.9500 . . no
C128 H128 0.9500 . . no
C131 H131 0.9500 . . no
C132 H132 0.9500 . . no
C133 H133 0.9500 . . no
C135 H135 1.0000 . . no
C136 H36C 0.9800 . . no
C136 H36A 0.9800 . . no
C136 H36B 0.9800 . . no
C137 H37B 0.9800 . . no
C137 H37C 0.9800 . . no
C137 H37A 0.9800 . . no
C138 H138 1.0000 . . no
C139 H39A 0.9800 . . no
C139 H39B 0.9800 . . no
C139 H38C 0.9800 . . no
C140 H40F 0.9800 . . no
C140 H40E 0.9800 . . no
C140 H40D 0.9800 . . no
C142 H42C 0.9800 . . no
C142 H42B 0.9800 . . no
C142 H42A 0.9800 . . no
C144 H44D 0.9800 . . no
C144 H44E 0.9800 . . no
C144 H44F 0.9800 . . no
C145 C146 1.472(14) . . no
C145 C151 1.484(17) . . no
C146 C147 1.363(17) . . no
C147 C148 1.419(19) . . no
C148 C149 1.329(17) . . no
C149 C150 1.444(14) . . no
C150 C151 1.345(14) . . no
C153 C154 1.334(15) . . no
C155 C156 1.419(14) . . no
C155 C160 1.385(14) . . no
C156 C157 1.383(16) . . no
C156 C161 1.513(16) . . no
C157 C158 1.369(17) . . no
C158 C159 1.350(17) . . no
C159 C160 1.457(17) . . no
C160 C164 1.507(16) . . no
C161 C162 1.528(18) . . no
C161 C163 1.515(18) . . no
C164 C165 1.548(18) . . no
C164 C166 1.528(17) . . no
C167 C168 1.480(14) . . no
C167 C173 1.502(12) . . no
C168 C169 1.317(19) . . no
C169 C170 1.443(19) . . no
C170 C171 1.353(16) . . no
C171 C172 1.441(17) . . no
C172 C173 1.343(16) . . no
C175 C176 1.328(16) . . no
C177 C178 1.402(16) . . no
C177 C182 1.396(16) . . no
C178 C179 1.394(17) . . no
C178 C183 1.525(17) . . no
C179 C180 1.362(19) . . no
C180 C181 1.369(18) . . no
C181 C182 1.368(16) . . no
C182 C186 1.515(17) . . no
C183 C184 1.536(16) . . no
C183 C185 1.559(16) . . no
C186 C187 1.527(16) . . no
C186 C188 1.528(16) . . no
C189 C190 1.533(17) . . no
C191 C192 1.515(16) . . no
C145 H145 1.0000 . . no
C146 H146 0.9500 . . no
C147 H147 0.9500 . . no
C148 H148 0.9500 . . no
C149 H149 0.9500 . . no
C150 H150 0.9500 . . no
C153 H153 0.9500 . . no
C154 H154 0.9500 . . no
C157 H157 0.9500 . . no
C158 H158 0.9500 . . no
C159 H159 0.9500 . . no
C161 H161 1.0000 . . no
C162 H62A 0.9800 . . no
C162 H62B 0.9800 . . no
C162 H62C 0.9800 . . no
C163 H63A 0.9800 . . no
C163 H63B 0.9800 . . no
C163 H63C 0.9800 . . no
C164 H164 1.0000 . . no
C165 H65A 0.9800 . . no
C165 H65B 0.9800 . . no
C165 H65C 0.9800 . . no
C166 H66D 0.9800 . . no
C166 H66E 0.9800 . . no
C166 H66F 0.9800 . . no
C167 H167 1.0000 . . no
C168 H168 0.9500 . . no
C169 H169 0.9500 . . no
C170 H170 0.9500 . . no
C171 H171 0.9500 . . no
C172 H172 0.9500 . . no
C175 H175 0.9500 . . no
C176 H176 0.9500 . . no
C179 H179 0.9500 . . no
C180 H180 0.9500 . . no
C181 H181 0.9500 . . no
C183 H183 1.0000 . . no
C184 H84A 0.9800 . . no
C184 H84B 0.9800 . . no
C184 H84C 0.9800 . . no
C185 H85A 0.9800 . . no
C185 H85B 0.9800 . . no
C185 H85C 0.9800 . . no
C186 H186 1.0000 . . no
C187 H87A 0.9800 . . no
C187 H87B 0.9800 . . no
C187 H87C 0.9800 . . no
C188 H88D 0.9800 . . no
C188 H88E 0.9800 . . no
C188 H88F 0.9800 . . no
C190 H90A 0.9800 . . no
C190 H90B 0.9800 . . no
C190 H90C 0.9800 . . no
C192 H92D 0.9800 . . no
C192 H92E 0.9800 . . no
C192 H92F 0.9800 . . no
C193 C194 1.34(2) . . no
C193 C198 1.384(17) . . no
C193 C199 1.513(19) . . no
C194 C195 1.39(2) . . no
C195 C196 1.354(17) . . no
C196 C197 1.353(17) . . no
C197 C198 1.403(17) . . no
C194 H194 0.9500 . . no
C195 H195 0.9500 . . no
C196 H196 0.9500 . . no
C197 H197 0.9500 . . no
C198 H198 0.9500 . . no
C199 H99A 0.9800 . . no
C199 H99B 0.9800 . . no
C199 H99C 0.9800 . . no
C200 C201 1.35(3) . . no
C200 C205 1.37(2) . . no
C200 C206 1.52(3) . . no
C201 C202 1.44(3) . . no
C202 C203 1.33(2) . . no
C203 C204 1.39(3) . . no
C204 C205 1.32(3) . . no
C201 H201 0.9500 . . no
C202 H202 0.9500 . . no
C203 H203 0.9500 . . no
C204 H204 0.9500 . . no
C205 H205 0.9500 . . no
C206 H06A 0.9800 . . no
C206 H06B 0.9800 . . no
C206 H06C 0.9800 . . no
C00A C01A 1.34(6) . . no
C00A C05A 1.39(7) . . no
C00A C06A 1.53(6) . . no
C01A C02A 1.43(5) . . no
C02A C03A 1.32(7) . . no
C03A C04A 1.39(7) . . no
C04A C05A 1.33(5) . . no
C01A H01A 0.9500 . . no
C02A H02A 0.9600 . . no
C03A H03A 0.9500 . . no
C04A H04A 0.9500 . . no
C05A H05A 0.9500 . . no
C06A H06D 0.9700 . . no
C06A H06E 0.9700 . . no
C06A H06F 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd2 Pd1 O1 78.97(15) . . . yes
Pd2 Pd1 O3 79.60(14) . . . yes
Pd2 Pd1 C1 101.3(2) . . . yes
Pd2 Pd1 C8 106.3(2) . . . yes
O1 Pd1 O3 87.3(2) . . . yes
O1 Pd1 C1 90.7(3) . . . yes
O1 Pd1 C8 171.3(3) . . . yes
O3 Pd1 C1 177.5(3) . . . yes
O3 Pd1 C8 100.4(3) . . . yes
C1 Pd1 C8 81.6(4) . . . yes
Pd1 Pd2 O2 81.70(14) . . . yes
Pd1 Pd2 O4 81.98(16) . . . yes
Pd1 Pd2 C23 100.7(2) . . . yes
Pd1 Pd2 C30 102.0(3) . . . yes
O2 Pd2 O4 85.8(2) . . . yes
O2 Pd2 C23 177.1(3) . . . yes
O2 Pd2 C30 99.4(3) . . . yes
O4 Pd2 C23 92.9(3) . . . yes
O4 Pd2 C30 173.8(4) . . . yes
C23 Pd2 C30 81.7(4) . . . yes
O5 Pd3 O7 86.4(2) . . . yes
O5 Pd3 C49 93.3(3) . . . yes
O5 Pd3 C56 174.7(3) . . . yes
Pd4 Pd3 O5 79.45(15) . . . yes
Pd4 Pd3 O7 82.06(16) . . . yes
Pd4 Pd3 C49 98.5(3) . . . yes
Pd4 Pd3 C56 103.3(2) . . . yes
O7 Pd3 C49 179.3(3) . . . yes
O7 Pd3 C56 98.5(3) . . . yes
C49 Pd3 C56 81.8(4) . . . yes
Pd3 Pd4 C78 104.3(2) . . . yes
O6 Pd4 O8 88.4(2) . . . yes
O6 Pd4 C71 176.3(3) . . . yes
Pd3 Pd4 O6 81.37(15) . . . yes
Pd3 Pd4 O8 78.20(15) . . . yes
Pd3 Pd4 C71 100.8(2) . . . yes
O8 Pd4 C71 89.2(3) . . . yes
O8 Pd4 C78 170.8(3) . . . yes
O6 Pd4 C78 100.8(3) . . . yes
C71 Pd4 C78 81.6(4) . . . yes
C97 Pd5 C104 81.5(3) . . . yes
O11 Pd5 C104 99.6(3) . . . yes
O9 Pd5 C97 91.8(3) . . . yes
O9 Pd5 C104 168.7(3) . . . yes
Pd6 Pd5 O9 79.88(17) . . . yes
Pd6 Pd5 O11 80.05(16) . . . yes
Pd6 Pd5 C97 98.1(2) . . . yes
Pd6 Pd5 C104 109.9(3) . . . yes
O9 Pd5 O11 87.4(2) . . . yes
O11 Pd5 C97 178.1(3) . . . yes
O10 Pd6 C126 100.8(3) . . . yes
O12 Pd6 C119 92.9(3) . . . yes
Pd5 Pd6 O10 81.12(16) . . . yes
Pd5 Pd6 O12 81.28(17) . . . yes
Pd5 Pd6 C119 97.7(2) . . . yes
Pd5 Pd6 C126 99.5(3) . . . yes
O10 Pd6 O12 85.8(2) . . . yes
O10 Pd6 C119 178.3(3) . . . yes
O12 Pd6 C126 173.4(3) . . . yes
C119 Pd6 C126 80.6(4) . . . yes
Pd8 Pd7 O15 81.02(16) . . . yes
O13 Pd7 C145 93.1(4) . . . yes
O13 Pd7 C152 173.7(3) . . . yes
O15 Pd7 C145 177.4(3) . . . yes
Pd8 Pd7 O13 81.26(18) . . . yes
C145 Pd7 C152 80.7(4) . . . yes
Pd8 Pd7 C145 96.8(3) . . . yes
Pd8 Pd7 C152 100.9(2) . . . yes
O15 Pd7 C152 98.2(3) . . . yes
O13 Pd7 O15 88.0(3) . . . yes
O16 Pd8 C174 171.8(3) . . . yes
O14 Pd8 C174 99.5(4) . . . yes
Pd7 Pd8 C167 98.3(2) . . . yes
Pd7 Pd8 O14 80.00(18) . . . yes
Pd7 Pd8 C174 103.4(2) . . . yes
O14 Pd8 O16 88.0(2) . . . yes
O16 Pd8 C167 91.5(3) . . . yes
O14 Pd8 C167 178.3(3) . . . yes
C167 Pd8 C174 81.2(4) . . . yes
Pd7 Pd8 O16 81.11(17) . . . yes
Pd1 O1 C45 125.4(6) . . . yes
Pd2 O2 C45 122.5(5) . . . yes
Pd1 O3 C47 125.2(5) . . . yes
Pd2 O4 C47 121.8(6) . . . yes
C7 N1 C8 117.1(7) . . . yes
C8 N1 C9 111.4(8) . . . yes
C7 N1 C9 131.3(7) . . . yes
C10 N2 C11 123.2(8) . . . yes
C8 N2 C11 125.5(7) . . . yes
C8 N2 C10 110.6(7) . . . yes
C29 N3 C30 115.9(7) . . . yes
C30 N3 C31 111.2(9) . . . yes
C29 N3 C31 132.5(7) . . . yes
C32 N4 C33 124.9(9) . . . yes
C30 N4 C33 124.6(8) . . . yes
C30 N4 C32 109.9(9) . . . yes
Pd1 C1 C7 110.6(7) . . . yes
Pd1 C1 C2 116.1(6) . . . yes
C2 C1 C7 106.6(8) . . . no
C1 C2 C3 122.0(10) . . . no
C2 C3 C4 123.7(12) . . . no
C3 C4 C5 126.5(12) . . . no
Pd3 O5 C93 125.0(6) . . . yes
C4 C5 C6 125.5(11) . . . no
Pd4 O6 C93 121.5(5) . . . yes
C5 C6 C7 122.7(10) . . . no
Pd3 O7 C95 119.1(5) . . . yes
C1 C7 C6 123.7(10) . . . no
N1 C7 C6 124.0(9) . . . yes
N1 C7 C1 112.3(7) . . . yes
Pd1 C8 N2 139.8(6) . . . yes
Pd1 C8 N1 115.9(6) . . . yes
Pd4 O8 C95 125.5(6) . . . yes
N1 C8 N2 104.3(7) . . . yes
N1 C9 C10 105.0(7) . . . yes
N2 C10 C9 108.6(9) . . . yes
N2 C11 C16 121.1(8) . . . yes
N2 C11 C12 115.3(9) . . . yes
C12 C11 C16 123.4(8) . . . no
C13 C12 C17 121.7(8) . . . no
C11 C12 C13 115.2(10) . . . no
C11 C12 C17 123.2(8) . . . no
C12 C13 C14 123.3(11) . . . no
C13 C14 C15 119.1(11) . . . no
C14 C15 C16 120.8(10) . . . no
C11 C16 C15 118.0(8) . . . no
C11 C16 C20 120.5(8) . . . no
C15 C16 C20 121.4(10) . . . no
C12 C17 C18 110.3(9) . . . no
C12 C17 C19 113.4(8) . . . no
C18 C17 C19 110.6(8) . . . no
C16 C20 C22 112.6(9) . . . no
C21 C20 C22 108.0(10) . . . no
C16 C20 C21 110.8(8) . . . no
C24 C23 C29 105.4(7) . . . no
Pd2 C23 C29 111.0(7) . . . yes
Pd2 C23 C24 114.8(6) . . . yes
C23 C24 C25 123.7(9) . . . no
C24 C25 C26 124.5(10) . . . no
C25 C26 C27 125.6(12) . . . no
C26 C27 C28 126.5(11) . . . no
C27 C28 C29 123.4(10) . . . no
N3 C29 C28 122.5(8) . . . yes
C23 C29 C28 124.2(10) . . . no
N3 C29 C23 113.3(7) . . . yes
N3 C30 N4 104.7(8) . . . yes
Pd2 C30 N4 139.1(7) . . . yes
Pd2 C30 N3 116.3(7) . . . yes
N3 C31 C32 104.8(9) . . . yes
N4 C32 C31 109.5(11) . . . yes
C34 C33 C38 123.2(9) . . . no
N4 C33 C38 119.8(8) . . . yes
N4 C33 C34 116.9(10) . . . yes
C33 C34 C39 123.7(10) . . . no
C35 C34 C39 119.7(9) . . . no
C33 C34 C35 116.6(10) . . . no
C34 C35 C36 120.9(10) . . . no
C35 C36 C37 121.7(11) . . . no
C36 C37 C38 119.6(11) . . . no
C33 C38 C37 117.8(8) . . . no
C37 C38 C42 119.2(10) . . . no
C33 C38 C42 123.0(8) . . . no
C34 C39 C40 110.4(9) . . . no
C40 C39 C41 110.0(8) . . . no
C34 C39 C41 112.4(8) . . . no
C43 C42 C44 111.3(10) . . . no
C38 C42 C44 111.5(8) . . . no
C38 C42 C43 110.7(9) . . . no
O1 C45 C46 116.5(7) . . . yes
O1 C45 O2 127.4(8) . . . yes
O2 C45 C46 116.1(7) . . . yes
O4 C47 C48 114.3(7) . . . yes
O3 C47 C48 117.1(7) . . . yes
O3 C47 O4 128.5(8) . . . yes
Pd1 C1 H1 108.00 . . . no
C7 C1 H1 108.00 . . . no
C2 C1 H1 108.00 . . . no
C3 C2 H2 119.00 . . . no
C1 C2 H2 119.00 . . . no
C4 C3 H3 118.00 . . . no
C2 C3 H3 118.00 . . . no
C3 C4 H4 117.00 . . . no
C5 C4 H4 117.00 . . . no
C56 N5 C57 113.5(10) . . . yes
C55 N5 C57 129.3(8) . . . yes
C55 N5 C56 117.2(8) . . . yes
C4 C5 H5 117.00 . . . no
C6 C5 H5 117.00 . . . no
C56 N6 C59 129.5(8) . . . yes
C7 C6 H6 119.00 . . . no
C56 N6 C58 110.1(9) . . . yes
C58 N6 C59 120.4(9) . . . yes
C5 C6 H6 119.00 . . . no
C77 N7 C79 131.2(7) . . . yes
C77 N7 C78 116.9(8) . . . yes
C78 N7 C79 111.7(9) . . . yes
C78 N8 C81 127.7(8) . . . yes
C80 N8 C81 122.3(9) . . . yes
C78 N8 C80 109.6(8) . . . yes
N1 C9 H9 127.00 . . . no
C10 C9 H9 128.00 . . . no
N2 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
C12 C13 H13 118.00 . . . no
C14 C13 H13 118.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 119.00 . . . no
C12 C17 H17 107.00 . . . no
C18 C17 H17 107.00 . . . no
C19 C17 H17 107.00 . . . no
C17 C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
C17 C18 H18B 109.00 . . . no
C17 C18 H18A 110.00 . . . no
H18B C18 H18C 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H19A C19 H19C 110.00 . . . no
H19A C19 H19B 110.00 . . . no
C17 C19 H19C 109.00 . . . no
C17 C19 H19A 109.00 . . . no
C17 C19 H19B 109.00 . . . no
H19B C19 H19C 110.00 . . . no
C21 C20 H20 108.00 . . . no
C16 C20 H20 109.00 . . . no
C22 C20 H20 108.00 . . . no
C20 C21 H21B 110.00 . . . no
H21B C21 H21C 110.00 . . . no
C20 C21 H21C 109.00 . . . no
C20 C21 H21A 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
C20 C22 H22B 110.00 . . . no
H22B C22 H22C 109.00 . . . no
H22A C22 H22C 109.00 . . . no
C20 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
C20 C22 H22A 110.00 . . . no
Pd2 C23 H23 109.00 . . . no
C29 C23 H23 108.00 . . . no
C24 C23 H23 108.00 . . . no
C25 C24 H24 118.00 . . . no
C23 C24 H24 118.00 . . . no
C26 C25 H25 118.00 . . . no
C24 C25 H25 118.00 . . . no
C25 C26 H26 117.00 . . . no
C27 C26 H26 117.00 . . . no
C26 C27 H27 117.00 . . . no
C28 C27 H27 117.00 . . . no
C27 C28 H28 118.00 . . . no
C29 C28 H28 118.00 . . . no
C32 C31 H31 128.00 . . . no
N3 C31 H31 128.00 . . . no
N4 C32 H32 125.00 . . . no
C31 C32 H32 125.00 . . . no
C36 C35 H35 120.00 . . . no
C34 C35 H35 120.00 . . . no
C37 C36 H36 119.00 . . . no
C35 C36 H36 119.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C40 C39 H39 108.00 . . . no
C41 C39 H39 108.00 . . . no
C34 C39 H39 108.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
C39 C40 H40A 110.00 . . . no
C39 C40 H40B 110.00 . . . no
C39 C40 H40C 110.00 . . . no
C39 C41 H41C 110.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
C39 C41 H41B 110.00 . . . no
H41B C41 H41C 110.00 . . . no
C39 C41 H41A 109.00 . . . no
C44 C42 H42 108.00 . . . no
C43 C42 H42 108.00 . . . no
C38 C42 H42 108.00 . . . no
C42 C43 H43B 109.00 . . . no
C42 C43 H43C 109.00 . . . no
H43A C43 H43B 109.00 . . . no
C42 C43 H43A 110.00 . . . no
H43B C43 H43C 109.00 . . . no
H43A C43 H43C 110.00 . . . no
H44A C44 H44B 110.00 . . . no
H44A C44 H44C 110.00 . . . no
C42 C44 H44B 109.00 . . . no
C42 C44 H44C 109.00 . . . no
H44B C44 H44C 109.00 . . . no
C42 C44 H44A 109.00 . . . no
H46A C46 H46B 110.00 . . . no
H46B C46 H46C 109.00 . . . no
C45 C46 H46A 109.00 . . . no
H46A C46 H46C 110.00 . . . no
C45 C46 H46C 109.00 . . . no
C45 C46 H46B 109.00 . . . no
C47 C48 H48A 109.00 . . . no
H48A C48 H48B 109.00 . . . no
C47 C48 H48B 110.00 . . . no
H48B C48 H48C 110.00 . . . no
C47 C48 H48C 109.00 . . . no
H48A C48 H48C 109.00 . . . no
Pd5 O9 C141 122.9(7) . . . yes
Pd6 O10 C141 122.5(6) . . . yes
Pd5 O11 C143 124.6(5) . . . yes
Pd6 O12 C143 122.6(6) . . . yes
Pd3 C49 C50 117.4(6) . . . yes
Pd3 C49 C55 112.1(7) . . . yes
C50 C49 C55 105.9(7) . . . no
C49 C50 C51 123.0(10) . . . no
C50 C51 C52 124.9(11) . . . no
C51 C52 C53 127.2(13) . . . no
C52 C53 C54 125.4(12) . . . no
C53 C54 C55 121.8(10) . . . no
N5 C55 C49 110.9(8) . . . yes
C49 C55 C54 125.0(11) . . . no
N5 C55 C54 124.0(9) . . . yes
Pd3 C56 N6 139.6(7) . . . yes
N5 C56 N6 104.3(8) . . . yes
Pd3 C56 N5 116.1(8) . . . yes
N5 C57 C58 104.7(8) . . . yes
N6 C58 C57 107.5(10) . . . yes
N6 C59 C64 118.1(9) . . . yes
N6 C59 C60 119.5(10) . . . yes
C60 C59 C64 122.3(10) . . . no
C59 C60 C61 117.7(10) . . . no
C59 C60 C65 121.0(11) . . . no
C61 C60 C65 121.3(10) . . . no
C60 C61 C62 121.1(11) . . . no
C61 C62 C63 119.8(13) . . . no
C62 C63 C64 121.6(13) . . . no
C59 C64 C68 123.1(10) . . . no
C63 C64 C68 119.7(10) . . . no
C59 C64 C63 117.3(10) . . . no
C60 C65 C66 110.6(9) . . . no
C66 C65 C67 109.5(8) . . . no
C60 C65 C67 112.4(9) . . . no
C64 C68 C69 112.5(11) . . . no
C64 C68 C70 111.3(7) . . . no
C69 C68 C70 107.1(9) . . . no
C72 C71 C77 106.6(7) . . . no
Pd4 C71 C77 110.4(6) . . . yes
Pd4 C71 C72 113.5(5) . . . yes
C71 C72 C73 121.0(8) . . . no
C72 C73 C74 125.8(10) . . . no
C73 C74 C75 126.9(12) . . . no
C74 C75 C76 125.5(9) . . . no
C75 C76 C77 122.0(9) . . . no
N7 C77 C71 113.0(7) . . . yes
N7 C77 C76 122.7(9) . . . yes
C71 C77 C76 124.3(10) . . . no
Pd4 C78 N7 116.2(8) . . . yes
Pd4 C78 N8 138.6(6) . . . yes
N7 C78 N8 105.2(8) . . . yes
N7 C79 C80 106.5(8) . . . yes
N8 C80 C79 107.0(10) . . . yes
C82 C81 C86 122.5(8) . . . no
N8 C81 C82 117.4(9) . . . yes
N8 C81 C86 120.2(8) . . . yes
C81 C82 C87 123.8(8) . . . no
C81 C82 C83 118.2(10) . . . no
C83 C82 C87 117.9(8) . . . no
C82 C83 C84 119.0(9) . . . no
C83 C84 C85 121.8(10) . . . no
C84 C85 C86 120.8(10) . . . no
C85 C86 C90 120.2(10) . . . no
C81 C86 C85 117.6(8) . . . no
C81 C86 C90 122.0(8) . . . no
C82 C87 C89 112.0(9) . . . no
C88 C87 C89 110.7(8) . . . no
C82 C87 C88 112.5(9) . . . no
C86 C90 C91 111.7(10) . . . no
C86 C90 C92 113.6(8) . . . no
C91 C90 C92 107.3(9) . . . no
O5 C93 O6 125.6(8) . . . yes
O6 C93 C94 115.0(7) . . . yes
O5 C93 C94 119.4(7) . . . yes
O8 C95 C96 116.4(8) . . . yes
O7 C95 O8 126.8(8) . . . yes
O7 C95 C96 116.8(8) . . . yes
C103 N9 C105 131.5(6) . . . yes
C103 N9 C104 116.6(6) . . . yes
C104 N9 C105 111.6(7) . . . yes
C104 N10 C106 110.5(7) . . . yes
C106 N10 C107 124.9(7) . . . yes
C104 N10 C107 124.6(8) . . . yes
C125 N11 C126 116.3(6) . . . yes
C125 N11 C127 133.7(7) . . . yes
C126 N11 C127 110.0(7) . . . yes
C128 N12 C129 123.7(7) . . . yes
C126 N12 C129 123.4(7) . . . yes
C126 N12 C128 111.7(8) . . . yes
C55 C49 H49 107.00 . . . no
C50 C49 H49 107.00 . . . no
Pd3 C49 H49 107.00 . . . no
C51 C50 H50 119.00 . . . no
C49 C50 H50 118.00 . . . no
C50 C51 H51 118.00 . . . no
C52 C51 H51 118.00 . . . no
C53 C52 H52 117.00 . . . no
C51 C52 H52 116.00 . . . no
C52 C53 H53 117.00 . . . no
C54 C53 H53 117.00 . . . no
C55 C54 H54 119.00 . . . no
C53 C54 H54 119.00 . . . no
C58 C57 H57 128.00 . . . no
N5 C57 H57 128.00 . . . no
N6 C58 H58 126.00 . . . no
C57 C58 H58 126.00 . . . no
C62 C61 H61 119.00 . . . no
C60 C61 H61 119.00 . . . no
C61 C62 H62 120.00 . . . no
C63 C62 H62 120.00 . . . no
C62 C63 H63 119.00 . . . no
C64 C63 H63 119.00 . . . no
C67 C65 H65 108.00 . . . no
C60 C65 H65 108.00 . . . no
C66 C65 H65 108.00 . . . no
C65 C66 H66B 110.00 . . . no
C65 C66 H66A 110.00 . . . no
C65 C66 H66C 110.00 . . . no
H66A C66 H66B 110.00 . . . no
H66B C66 H66C 109.00 . . . no
H66A C66 H66C 109.00 . . . no
C65 C67 H67B 110.00 . . . no
C65 C67 H67C 109.00 . . . no
C65 C67 H67A 109.00 . . . no
H67A C67 H67C 109.00 . . . no
H67B C67 H67C 109.00 . . . no
H67A C67 H67B 110.00 . . . no
C64 C68 H68 109.00 . . . no
C69 C68 H68 109.00 . . . no
C70 C68 H68 109.00 . . . no
C68 C69 H69A 109.00 . . . no
C68 C69 H69B 109.00 . . . no
C68 C69 H69C 109.00 . . . no
H69A C69 H69B 109.00 . . . no
H69B C69 H69C 110.00 . . . no
H69A C69 H69C 110.00 . . . no
H70A C70 H70B 109.00 . . . no
H70A C70 H70C 109.00 . . . no
C68 C70 H70C 109.00 . . . no
C68 C70 H70B 110.00 . . . no
C68 C70 H70A 110.00 . . . no
H70B C70 H70C 109.00 . . . no
Pd4 C71 H71 109.00 . . . no
C72 C71 H71 109.00 . . . no
C77 C71 H71 109.00 . . . no
C71 C72 H72 120.00 . . . no
C73 C72 H72 119.00 . . . no
C72 C73 H73 117.00 . . . no
C74 C73 H73 117.00 . . . no
C73 C74 H74 117.00 . . . no
C75 C74 H74 117.00 . . . no
C76 C75 H75 117.00 . . . no
C74 C75 H75 117.00 . . . no
C77 C76 H76 119.00 . . . no
C75 C76 H76 119.00 . . . no
N7 C79 H79 127.00 . . . no
C80 C79 H79 127.00 . . . no
N8 C80 H80 126.00 . . . no
C79 C80 H80 127.00 . . . no
C82 C83 H83 121.00 . . . no
C84 C83 H83 120.00 . . . no
C83 C84 H84 119.00 . . . no
C85 C84 H84 119.00 . . . no
C84 C85 H85 120.00 . . . no
C86 C85 H85 120.00 . . . no
C82 C87 H87 107.00 . . . no
C89 C87 H87 107.00 . . . no
C88 C87 H87 107.00 . . . no
C87 C88 H88C 110.00 . . . no
H88A C88 H88B 110.00 . . . no
C87 C88 H88B 109.00 . . . no
H88B C88 H88C 110.00 . . . no
H88A C88 H88C 110.00 . . . no
C87 C88 H88A 109.00 . . . no
C87 C89 H89A 110.00 . . . no
C87 C89 H89B 110.00 . . . no
C87 C89 H89C 109.00 . . . no
H89A C89 H89B 109.00 . . . no
H89A C89 H89C 109.00 . . . no
H89B C89 H89C 109.00 . . . no
C92 C90 H90 108.00 . . . no
C91 C90 H90 108.00 . . . no
C86 C90 H90 108.00 . . . no
H91A C91 H91C 110.00 . . . no
C90 C91 H91A 109.00 . . . no
C90 C91 H91B 109.00 . . . no
H91A C91 H91B 109.00 . . . no
H91B C91 H91C 110.00 . . . no
C90 C91 H91C 109.00 . . . no
H92B C92 H92C 110.00 . . . no
H92A C92 H92C 109.00 . . . no
C90 C92 H92A 109.00 . . . no
C90 C92 H92B 109.00 . . . no
C90 C92 H92C 109.00 . . . no
H92A C92 H92B 110.00 . . . no
H94A C94 H94C 109.00 . . . no
H94A C94 H94B 110.00 . . . no
H94B C94 H94C 110.00 . . . no
C93 C94 H94A 109.00 . . . no
C93 C94 H94B 109.00 . . . no
C93 C94 H94C 109.00 . . . no
H96A C96 H96C 110.00 . . . no
H96B C96 H96C 109.00 . . . no
C95 C96 H96C 109.00 . . . no
H96A C96 H96B 109.00 . . . no
C95 C96 H96A 110.00 . . . no
C95 C96 H96B 109.00 . . . no
Pd7 O13 C189 123.8(7) . . . yes
Pd8 O14 C189 123.7(7) . . . yes
Pd7 O15 C191 122.6(6) . . . yes
Pd8 O16 C191 124.8(7) . . . yes
Pd5 C97 C103 111.4(6) . . . yes
Pd5 C97 C98 114.5(6) . . . yes
C98 C97 C103 107.6(7) . . . no
C97 C98 C99 121.8(8) . . . no
C98 C99 C100 126.0(11) . . . no
C99 C100 C101 127.7(9) . . . no
C100 C101 C102 124.9(8) . . . no
C101 C102 C103 125.1(9) . . . no
N9 C103 C102 125.7(8) . . . yes
N9 C103 C97 110.9(6) . . . yes
C97 C103 C102 123.4(8) . . . no
Pd5 C104 N9 117.4(6) . . . yes
Pd5 C104 N10 138.5(6) . . . yes
N9 C104 N10 103.9(7) . . . yes
N9 C105 C106 105.8(7) . . . yes
N10 C106 C105 108.2(7) . . . yes
N10 C107 C108 117.9(8) . . . yes
N10 C107 C112 117.5(7) . . . yes
C108 C107 C112 124.6(8) . . . no
C107 C108 C109 116.8(10) . . . no
C107 C108 C113 122.6(7) . . . no
C109 C108 C113 120.7(9) . . . no
C108 C109 C110 121.6(9) . . . no
C109 C110 C111 120.5(8) . . . no
C110 C111 C112 121.3(10) . . . no
C111 C112 C116 120.9(9) . . . no
C107 C112 C111 115.3(8) . . . no
C107 C112 C116 123.8(8) . . . no
C108 C113 C115 110.2(9) . . . no
C114 C113 C115 110.0(9) . . . no
C108 C113 C114 111.6(8) . . . no
C117 C116 C118 111.3(9) . . . no
C112 C116 C117 109.6(7) . . . no
C112 C116 C118 113.7(8) . . . no
Pd6 C119 C120 115.2(6) . . . yes
Pd6 C119 C125 111.4(7) . . . yes
C120 C119 C125 108.6(8) . . . no
C119 C120 C121 122.6(10) . . . no
C120 C121 C122 125.7(12) . . . no
C121 C122 C123 125.6(11) . . . no
C122 C123 C124 126.8(10) . . . no
C123 C124 C125 122.8(8) . . . no
N11 C125 C124 121.7(7) . . . yes
C119 C125 C124 126.1(9) . . . no
N11 C125 C119 112.1(7) . . . yes
Pd6 C126 N11 116.6(6) . . . yes
N11 C126 N12 104.4(7) . . . yes
Pd6 C126 N12 138.9(7) . . . yes
N11 C127 C128 108.5(7) . . . yes
N12 C128 C127 105.4(7) . . . yes
N12 C129 C130 116.8(10) . . . yes
N12 C129 C134 118.4(9) . . . yes
C130 C129 C134 124.8(10) . . . no
C129 C130 C131 114.9(11) . . . no
C129 C130 C135 123.6(9) . . . no
C131 C130 C135 121.2(9) . . . no
C130 C131 C132 122.1(10) . . . no
C131 C132 C133 120.6(11) . . . no
C132 C133 C134 119.8(11) . . . no
C129 C134 C138 123.9(10) . . . no
C133 C134 C138 118.5(10) . . . no
C129 C134 C133 117.4(10) . . . no
C136 C135 C137 110.9(10) . . . no
C130 C135 C136 109.7(9) . . . no
C130 C135 C137 114.9(9) . . . no
C134 C138 C140 113.0(8) . . . no
C139 C138 C140 110.5(10) . . . no
C134 C138 C139 109.3(7) . . . no
O10 C141 C142 117.7(9) . . . yes
O9 C141 O10 127.2(10) . . . yes
O9 C141 C142 115.2(10) . . . yes
O11 C143 C144 117.5(8) . . . yes
O11 C143 O12 126.3(8) . . . yes
O12 C143 C144 115.9(9) . . . yes
C151 N13 C152 115.6(9) . . . yes
C152 N13 C153 111.0(8) . . . yes
C151 N13 C153 133.0(9) . . . yes
C152 N14 C155 125.0(9) . . . yes
C154 N14 C155 123.7(9) . . . yes
C152 N14 C154 110.8(8) . . . yes
C174 N15 C175 111.2(9) . . . yes
C173 N15 C174 117.1(8) . . . yes
C173 N15 C175 131.7(9) . . . yes
C174 N16 C176 109.8(9) . . . yes
C174 N16 C177 126.5(8) . . . yes
C176 N16 C177 123.6(8) . . . yes
C103 C97 H97 108.00 . . . no
Pd5 C97 H97 108.00 . . . no
C98 C97 H97 108.00 . . . no
C97 C98 H98 119.00 . . . no
C99 C98 H98 119.00 . . . no
C98 C99 H99 117.00 . . . no
C100 C99 H99 117.00 . . . no
C101 C100 H100 116.00 . . . no
C99 C100 H100 116.00 . . . no
C100 C101 H101 118.00 . . . no
C102 C101 H101 118.00 . . . no
C101 C102 H102 117.00 . . . no
C103 C102 H102 117.00 . . . no
N9 C105 H105 127.00 . . . no
C106 C105 H105 127.00 . . . no
N10 C106 H106 126.00 . . . no
C105 C106 H106 126.00 . . . no
C110 C109 H109 119.00 . . . no
C108 C109 H109 119.00 . . . no
C109 C110 H110 120.00 . . . no
C111 C110 H110 120.00 . . . no
C110 C111 H111 119.00 . . . no
C112 C111 H111 119.00 . . . no
C114 C113 H113 108.00 . . . no
C115 C113 H113 108.00 . . . no
C108 C113 H113 108.00 . . . no
H14A C114 H14B 110.00 . . . no
C113 C114 H14C 109.00 . . . no
H14A C114 H14C 110.00 . . . no
H14B C114 H14C 109.00 . . . no
C113 C114 H14B 109.00 . . . no
C113 C114 H14A 109.00 . . . no
C113 C115 H15A 110.00 . . . no
C113 C115 H15C 109.00 . . . no
H15A C115 H15B 109.00 . . . no
C113 C115 H15B 110.00 . . . no
H15B C115 H15C 109.00 . . . no
H15A C115 H15C 109.00 . . . no
C117 C116 H116 107.00 . . . no
C112 C116 H116 107.00 . . . no
C118 C116 H116 107.00 . . . no
H17B C117 H17C 109.00 . . . no
C116 C117 H17B 109.00 . . . no
H17A C117 H17C 109.00 . . . no
C116 C117 H17A 110.00 . . . no
C116 C117 H17C 109.00 . . . no
H17A C117 H17B 110.00 . . . no
C116 C118 H18D 109.00 . . . no
C116 C118 H18F 109.00 . . . no
H18D C118 H18E 109.00 . . . no
C116 C118 H18E 110.00 . . . no
H18E C118 H18F 110.00 . . . no
H18D C118 H18F 109.00 . . . no
C120 C119 H119 107.00 . . . no
Pd6 C119 H119 107.00 . . . no
C125 C119 H119 107.00 . . . no
C121 C120 H120 119.00 . . . no
C119 C120 H120 119.00 . . . no
C120 C121 H121 117.00 . . . no
C122 C121 H121 117.00 . . . no
C123 C122 H122 117.00 . . . no
C121 C122 H122 117.00 . . . no
C122 C123 H123 117.00 . . . no
C124 C123 H123 117.00 . . . no
C123 C124 H124 119.00 . . . no
C125 C124 H124 119.00 . . . no
N11 C127 H127 126.00 . . . no
C128 C127 H127 126.00 . . . no
C127 C128 H128 127.00 . . . no
N12 C128 H128 127.00 . . . no
C130 C131 H131 119.00 . . . no
C132 C131 H131 119.00 . . . no
C133 C132 H132 120.00 . . . no
C131 C132 H132 120.00 . . . no
C134 C133 H133 120.00 . . . no
C132 C133 H133 120.00 . . . no
C136 C135 H135 107.00 . . . no
C137 C135 H135 107.00 . . . no
C130 C135 H135 107.00 . . . no
H36A C136 H36C 109.00 . . . no
H36B C136 H36C 109.00 . . . no
C135 C136 H36C 110.00 . . . no
C135 C136 H36A 109.00 . . . no
C135 C136 H36B 110.00 . . . no
H36A C136 H36B 109.00 . . . no
C135 C137 H37A 109.00 . . . no
H37B C137 H37C 109.00 . . . no
H37A C137 H37C 109.00 . . . no
C135 C137 H37B 109.00 . . . no
C135 C137 H37C 109.00 . . . no
H37A C137 H37B 110.00 . . . no
C140 C138 H138 108.00 . . . no
C134 C138 H138 108.00 . . . no
C139 C138 H138 108.00 . . . no
C138 C139 H39A 109.00 . . . no
C138 C139 H38C 109.00 . . . no
H38C C139 H39A 110.00 . . . no
H38C C139 H39B 109.00 . . . no
C138 C139 H39B 109.00 . . . no
H39A C139 H39B 110.00 . . . no
C138 C140 H40E 109.00 . . . no
C138 C140 H40F 110.00 . . . no
C138 C140 H40D 110.00 . . . no
H40D C140 H40E 110.00 . . . no
H40D C140 H40F 110.00 . . . no
H40E C140 H40F 109.00 . . . no
C141 C142 H42C 109.00 . . . no
H42A C142 H42B 109.00 . . . no
H42A C142 H42C 109.00 . . . no
C141 C142 H42A 110.00 . . . no
C141 C142 H42B 110.00 . . . no
H42B C142 H42C 109.00 . . . no
H44D C144 H44F 110.00 . . . no
H44E C144 H44F 109.00 . . . no
C143 C144 H44D 110.00 . . . no
C143 C144 H44E 110.00 . . . no
C143 C144 H44F 109.00 . . . no
H44D C144 H44E 109.00 . . . no
Pd7 C145 C146 119.7(8) . . . yes
Pd7 C145 C151 110.2(6) . . . yes
C146 C145 C151 105.8(9) . . . no
C145 C146 C147 121.7(10) . . . no
C146 C147 C148 125.3(11) . . . no
C147 C148 C149 126.6(12) . . . no
C148 C149 C150 126.0(10) . . . no
C149 C150 C151 122.1(10) . . . no
N13 C151 C145 112.0(9) . . . yes
N13 C151 C150 122.7(10) . . . yes
C145 C151 C150 125.2(10) . . . no
Pd7 C152 N13 116.7(6) . . . yes
Pd7 C152 N14 138.6(7) . . . yes
N13 C152 N14 104.6(8) . . . yes
N13 C153 C154 106.1(10) . . . yes
N14 C154 C153 107.5(10) . . . yes
N14 C155 C156 118.6(8) . . . yes
N14 C155 C160 117.1(8) . . . yes
C156 C155 C160 124.2(9) . . . no
C155 C156 C157 115.9(10) . . . no
C155 C156 C161 123.6(9) . . . no
C157 C156 C161 120.5(10) . . . no
C156 C157 C158 121.5(11) . . . no
C157 C158 C159 122.9(11) . . . no
C158 C159 C160 119.1(11) . . . no
C155 C160 C159 116.0(9) . . . no
C155 C160 C164 124.9(9) . . . no
C159 C160 C164 119.1(10) . . . no
C156 C161 C162 109.7(9) . . . no
C156 C161 C163 112.2(10) . . . no
C162 C161 C163 112.5(10) . . . no
C160 C164 C165 110.0(9) . . . no
C160 C164 C166 113.0(10) . . . no
C165 C164 C166 110.6(10) . . . no
Pd8 C167 C168 116.6(8) . . . yes
Pd8 C167 C173 111.1(7) . . . yes
C168 C167 C173 108.5(8) . . . no
C167 C168 C169 122.3(12) . . . no
C168 C169 C170 124.2(11) . . . no
C169 C170 C171 127.6(12) . . . no
C170 C171 C172 124.8(12) . . . no
C171 C172 C173 123.6(9) . . . no
N15 C173 C167 111.1(9) . . . yes
N15 C173 C172 125.4(8) . . . yes
C167 C173 C172 123.6(9) . . . no
Pd8 C174 N15 117.4(7) . . . yes
Pd8 C174 N16 137.8(8) . . . yes
N15 C174 N16 104.8(8) . . . yes
N15 C175 C176 107.0(9) . . . yes
N16 C176 C175 107.2(8) . . . yes
N16 C177 C178 118.0(10) . . . yes
N16 C177 C182 118.9(10) . . . yes
C178 C177 C182 123.1(11) . . . no
C177 C178 C179 116.0(11) . . . no
C177 C178 C183 123.0(11) . . . no
C179 C178 C183 121.0(11) . . . no
C178 C179 C180 122.3(11) . . . no
C179 C180 C181 119.2(11) . . . no
C180 C181 C182 122.9(11) . . . no
C177 C182 C181 116.5(11) . . . no
C177 C182 C186 124.1(10) . . . no
C181 C182 C186 119.4(10) . . . no
C178 C183 C184 111.1(9) . . . no
C178 C183 C185 110.3(9) . . . no
C184 C183 C185 109.4(10) . . . no
C182 C186 C187 113.1(9) . . . no
C182 C186 C188 110.6(9) . . . no
C187 C186 C188 111.2(9) . . . no
O13 C189 O14 127.6(10) . . . yes
O13 C189 C190 116.2(10) . . . yes
O14 C189 C190 116.3(10) . . . yes
O15 C191 O16 126.9(10) . . . yes
O15 C191 C192 117.6(9) . . . yes
O16 C191 C192 115.6(10) . . . yes
Pd7 C145 H145 107.00 . . . no
C146 C145 H145 107.00 . . . no
C151 C145 H145 107.00 . . . no
C145 C146 H146 119.00 . . . no
C147 C146 H146 119.00 . . . no
C146 C147 H147 117.00 . . . no
C148 C147 H147 117.00 . . . no
C147 C148 H148 117.00 . . . no
C149 C148 H148 117.00 . . . no
C148 C149 H149 117.00 . . . no
C150 C149 H149 117.00 . . . no
C149 C150 H150 119.00 . . . no
C151 C150 H150 119.00 . . . no
N13 C153 H153 127.00 . . . no
C154 C153 H153 127.00 . . . no
N14 C154 H154 126.00 . . . no
C153 C154 H154 126.00 . . . no
C156 C157 H157 119.00 . . . no
C158 C157 H157 119.00 . . . no
C157 C158 H158 118.00 . . . no
C159 C158 H158 119.00 . . . no
C158 C159 H159 120.00 . . . no
C160 C159 H159 121.00 . . . no
C156 C161 H161 107.00 . . . no
C162 C161 H161 107.00 . . . no
C163 C161 H161 107.00 . . . no
C161 C162 H62A 110.00 . . . no
C161 C162 H62B 109.00 . . . no
C161 C162 H62C 110.00 . . . no
H62A C162 H62B 109.00 . . . no
H62A C162 H62C 110.00 . . . no
H62B C162 H62C 109.00 . . . no
C161 C163 H63A 109.00 . . . no
C161 C163 H63B 110.00 . . . no
C161 C163 H63C 110.00 . . . no
H63A C163 H63B 109.00 . . . no
H63A C163 H63C 109.00 . . . no
H63B C163 H63C 109.00 . . . no
C160 C164 H164 108.00 . . . no
C165 C164 H164 108.00 . . . no
C166 C164 H164 108.00 . . . no
C164 C165 H65A 109.00 . . . no
C164 C165 H65B 110.00 . . . no
C164 C165 H65C 109.00 . . . no
H65A C165 H65B 110.00 . . . no
H65A C165 H65C 109.00 . . . no
H65B C165 H65C 110.00 . . . no
C164 C166 H66D 109.00 . . . no
C164 C166 H66E 110.00 . . . no
C164 C166 H66F 110.00 . . . no
H66D C166 H66E 109.00 . . . no
H66D C166 H66F 109.00 . . . no
H66E C166 H66F 110.00 . . . no
Pd8 C167 H167 107.00 . . . no
C168 C167 H167 107.00 . . . no
C173 C167 H167 107.00 . . . no
C167 C168 H168 119.00 . . . no
C169 C168 H168 119.00 . . . no
C168 C169 H169 118.00 . . . no
C170 C169 H169 118.00 . . . no
C169 C170 H170 116.00 . . . no
C171 C170 H170 116.00 . . . no
C170 C171 H171 118.00 . . . no
C172 C171 H171 118.00 . . . no
C171 C172 H172 118.00 . . . no
C173 C172 H172 118.00 . . . no
N15 C175 H175 126.00 . . . no
C176 C175 H175 127.00 . . . no
N16 C176 H176 126.00 . . . no
C175 C176 H176 126.00 . . . no
C178 C179 H179 119.00 . . . no
C180 C179 H179 119.00 . . . no
C179 C180 H180 121.00 . . . no
C181 C180 H180 120.00 . . . no
C180 C181 H181 119.00 . . . no
C182 C181 H181 118.00 . . . no
C178 C183 H183 109.00 . . . no
C184 C183 H183 109.00 . . . no
C185 C183 H183 109.00 . . . no
C183 C184 H84A 109.00 . . . no
C183 C184 H84B 109.00 . . . no
C183 C184 H84C 109.00 . . . no
H84A C184 H84B 110.00 . . . no
H84A C184 H84C 109.00 . . . no
H84B C184 H84C 109.00 . . . no
C183 C185 H85A 109.00 . . . no
C183 C185 H85B 109.00 . . . no
C183 C185 H85C 109.00 . . . no
H85A C185 H85B 109.00 . . . no
H85A C185 H85C 110.00 . . . no
H85B C185 H85C 109.00 . . . no
C182 C186 H186 107.00 . . . no
C187 C186 H186 107.00 . . . no
C188 C186 H186 107.00 . . . no
C186 C187 H87A 109.00 . . . no
C186 C187 H87B 109.00 . . . no
C186 C187 H87C 110.00 . . . no
H87A C187 H87B 109.00 . . . no
H87A C187 H87C 109.00 . . . no
H87B C187 H87C 110.00 . . . no
C186 C188 H88D 109.00 . . . no
C186 C188 H88E 110.00 . . . no
C186 C188 H88F 109.00 . . . no
H88D C188 H88E 109.00 . . . no
H88D C188 H88F 109.00 . . . no
H88E C188 H88F 110.00 . . . no
C189 C190 H90A 109.00 . . . no
C189 C190 H90B 109.00 . . . no
C189 C190 H90C 109.00 . . . no
H90A C190 H90B 109.00 . . . no
H90A C190 H90C 110.00 . . . no
H90B C190 H90C 109.00 . . . no
C191 C192 H92D 109.00 . . . no
C191 C192 H92E 109.00 . . . no
C191 C192 H92F 110.00 . . . no
H92D C192 H92E 109.00 . . . no
H92D C192 H92F 110.00 . . . no
H92E C192 H92F 109.00 . . . no
C194 C193 C198 119.0(12) . . . no
C194 C193 C199 121.9(12) . . . no
C198 C193 C199 119.2(12) . . . no
C193 C194 C195 121.7(12) . . . no
C194 C195 C196 119.2(13) . . . no
C195 C196 C197 120.9(11) . . . no
C196 C197 C198 119.4(11) . . . no
C193 C198 C197 119.7(12) . . . no
C193 C194 H194 119.00 . . . no
C195 C194 H194 119.00 . . . no
C194 C195 H195 120.00 . . . no
C196 C195 H195 120.00 . . . no
C195 C196 H196 120.00 . . . no
C197 C196 H196 119.00 . . . no
C196 C197 H197 120.00 . . . no
C198 C197 H197 120.00 . . . no
C193 C198 H198 120.00 . . . no
C197 C198 H198 120.00 . . . no
C193 C199 H99A 109.00 . . . no
C193 C199 H99B 109.00 . . . no
C193 C199 H99C 109.00 . . . no
H99A C199 H99B 109.00 . . . no
H99A C199 H99C 110.00 . . . no
H99B C199 H99C 110.00 . . . no
C201 C200 C205 119.7(18) . . . no
C201 C200 C206 119.2(16) . . . no
C205 C200 C206 121.1(17) . . . no
C200 C201 C202 118.1(17) . . . no
C201 C202 C203 120.4(18) . . . no
C202 C203 C204 119.9(18) . . . no
C203 C204 C205 119.7(18) . . . no
C200 C205 C204 122.0(18) . . . no
C200 C201 H201 121.00 . . . no
C202 C201 H201 121.00 . . . no
C201 C202 H202 120.00 . . . no
C203 C202 H202 120.00 . . . no
C202 C203 H203 120.00 . . . no
C204 C203 H203 120.00 . . . no
C203 C204 H204 120.00 . . . no
C205 C204 H204 120.00 . . . no
C200 C205 H205 119.00 . . . no
C204 C205 H205 119.00 . . . no
C200 C206 H06A 109.00 . . . no
C200 C206 H06B 110.00 . . . no
C200 C206 H06C 110.00 . . . no
H06A C206 H06B 109.00 . . . no
H06A C206 H06C 109.00 . . . no
H06B C206 H06C 109.00 . . . no
C01A C00A C05A 120(3) . . . no
C01A C00A C06A 119(5) . . . no
C05A C00A C06A 121(5) . . . no
C00A C01A C02A 118(4) . . . no
C01A C02A C03A 121(5) . . . no
C02A C03A C04A 119(4) . . . no
C03A C04A C05A 120(5) . . . no
C00A C05A C04A 121(5) . . . no
C00A C01A H01A 121.00 . . . no
C02A C01A H01A 121.00 . . . no
C01A C02A H02A 120.00 . . . no
C03A C02A H02A 120.00 . . . no
C02A C03A H03A 121.00 . . . no
C04A C03A H03A 120.00 . . . no
C03A C04A H04A 120.00 . . . no
C05A C04A H04A 120.00 . . . no
C00A C05A H05A 119.00 . . . no
C04A C05A H05A 119.00 . . . no
C00A C06A H06D 110.00 . . . no
C00A C06A H06E 109.00 . . . no
C00A C06A H06F 109.00 . . . no
H06D C06A H06E 111.00 . . . no
H06D C06A H06F 109.00 . . . no
H06E C06A H06F 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Pd1 Pd2 O2 -12.9(2) . . . . no
O1 Pd1 Pd2 O4 -99.8(2) . . . . no
O1 Pd1 Pd2 C23 168.8(3) . . . . no
O1 Pd1 Pd2 C30 85.1(3) . . . . no
O3 Pd1 Pd2 O2 76.3(2) . . . . no
O3 Pd1 Pd2 O4 -10.6(2) . . . . no
O3 Pd1 Pd2 C23 -102.0(3) . . . . no
O3 Pd1 Pd2 C30 174.3(3) . . . . no
C1 Pd1 Pd2 O2 -101.3(3) . . . . no
C1 Pd1 Pd2 O4 171.8(3) . . . . no
C1 Pd1 Pd2 C23 80.3(4) . . . . no
C1 Pd1 Pd2 C30 -3.4(4) . . . . no
C8 Pd1 Pd2 O2 174.3(3) . . . . no
C8 Pd1 Pd2 O4 87.3(3) . . . . no
C8 Pd1 Pd2 C23 -4.1(4) . . . . no
C8 Pd1 Pd2 C30 -87.8(4) . . . . no
Pd2 Pd1 O1 C45 20.3(6) . . . . no
O3 Pd1 O1 C45 -59.7(6) . . . . no
C1 Pd1 O1 C45 121.6(6) . . . . no
Pd2 Pd1 O3 C47 9.6(7) . . . . no
O1 Pd1 O3 C47 88.9(7) . . . . no
C8 Pd1 O3 C47 -95.3(7) . . . . no
Pd2 Pd1 C1 C2 147.4(7) . . . . no
Pd2 Pd1 C1 C7 -90.9(5) . . . . no
O1 Pd1 C1 C2 68.6(7) . . . . no
O1 Pd1 C1 C7 -169.8(5) . . . . no
C8 Pd1 C1 C2 -107.5(7) . . . . no
C8 Pd1 C1 C7 14.1(6) . . . . no
Pd2 Pd1 C8 N1 89.6(6) . . . . no
Pd2 Pd1 C8 N2 -93.2(10) . . . . no
O3 Pd1 C8 N1 171.7(6) . . . . no
O3 Pd1 C8 N2 -11.1(10) . . . . no
C1 Pd1 C8 N1 -9.8(6) . . . . no
C1 Pd1 C8 N2 167.5(10) . . . . no
Pd1 Pd2 O2 C45 12.7(6) . . . . no
O4 Pd2 O2 C45 95.1(6) . . . . no
C30 Pd2 O2 C45 -88.2(7) . . . . no
Pd1 Pd2 O4 C47 16.9(6) . . . . no
O2 Pd2 O4 C47 -65.3(6) . . . . no
C23 Pd2 O4 C47 117.4(6) . . . . no
Pd1 Pd2 C23 C24 151.7(6) . . . . no
Pd1 Pd2 C23 C29 -88.8(5) . . . . no
O4 Pd2 C23 C24 69.4(6) . . . . no
O4 Pd2 C23 C29 -171.2(5) . . . . no
C30 Pd2 C23 C24 -107.6(7) . . . . no
C30 Pd2 C23 C29 11.9(6) . . . . no
Pd1 Pd2 C30 N3 88.7(7) . . . . no
Pd1 Pd2 C30 N4 -91.2(10) . . . . no
O2 Pd2 C30 N3 172.1(6) . . . . no
O2 Pd2 C30 N4 -7.8(11) . . . . no
C23 Pd2 C30 N3 -10.6(7) . . . . no
C23 Pd2 C30 N4 169.5(11) . . . . no
C49 Pd3 Pd4 O8 -161.1(3) . . . . no
C49 Pd3 Pd4 C71 -74.2(4) . . . . no
C49 Pd3 Pd4 C78 9.8(4) . . . . no
C56 Pd3 Pd4 O6 -167.7(4) . . . . no
C56 Pd3 Pd4 O8 -77.6(3) . . . . no
C56 Pd3 Pd4 C71 9.3(4) . . . . no
C56 Pd3 Pd4 C78 93.3(4) . . . . no
Pd4 Pd3 O5 C93 -26.4(7) . . . . no
O7 Pd3 O5 C93 56.2(7) . . . . no
C49 Pd3 O5 C93 -124.4(8) . . . . no
Pd4 Pd3 O7 C95 -25.4(6) . . . . no
O5 Pd3 O7 C95 -105.3(6) . . . . no
C56 Pd3 O7 C95 76.9(7) . . . . no
Pd4 Pd3 C49 C50 -147.1(7) . . . . no
Pd4 Pd3 C49 C55 90.1(6) . . . . no
O5 Pd3 C49 C50 -67.2(8) . . . . no
O5 Pd3 C49 C55 169.9(6) . . . . no
C56 Pd3 C49 C50 110.6(8) . . . . no
C56 Pd3 C49 C55 -12.2(6) . . . . no
Pd4 Pd3 C56 N5 -89.1(6) . . . . no
Pd4 Pd3 C56 N6 90.3(10) . . . . no
O7 Pd3 C56 N5 -172.9(6) . . . . no
O7 Pd3 C56 N6 6.6(10) . . . . no
C49 Pd3 C56 N5 7.8(7) . . . . no
C49 Pd3 C56 N6 -172.8(11) . . . . no
O5 Pd3 Pd4 O8 107.1(2) . . . . no
O5 Pd3 Pd4 C71 -166.0(3) . . . . no
O5 Pd3 Pd4 C78 -82.0(3) . . . . no
O7 Pd3 Pd4 O6 -70.8(2) . . . . no
O7 Pd3 Pd4 O8 19.3(2) . . . . no
O7 Pd3 Pd4 C71 106.2(3) . . . . no
O7 Pd3 Pd4 C78 -169.8(3) . . . . no
C49 Pd3 Pd4 O6 108.8(3) . . . . no
O5 Pd3 Pd4 O6 17.0(2) . . . . no
O8 Pd4 C71 C77 168.4(6) . . . . no
C78 Pd4 C71 C72 107.3(7) . . . . no
C78 Pd4 C71 C77 -12.4(6) . . . . no
Pd3 Pd4 C78 N7 -89.4(6) . . . . no
Pd3 Pd4 C78 N8 90.9(9) . . . . no
O6 Pd4 C78 N7 -173.1(6) . . . . no
O8 Pd4 C71 C72 -71.9(7) . . . . no
C71 Pd4 C78 N7 9.7(6) . . . . no
C71 Pd4 C78 N8 -170.1(10) . . . . no
C78 Pd4 O6 C93 85.5(8) . . . . no
Pd3 Pd4 O8 C95 -23.3(6) . . . . no
O6 Pd4 O8 C95 58.3(6) . . . . no
C71 Pd4 O8 C95 -124.5(7) . . . . no
Pd3 Pd4 C71 C72 -149.7(7) . . . . no
Pd3 Pd4 C71 C77 90.6(6) . . . . no
Pd3 Pd4 O6 C93 -17.5(7) . . . . no
O8 Pd4 O6 C93 -95.8(8) . . . . no
O6 Pd4 C78 N8 7.1(10) . . . . no
C97 Pd5 O9 C141 123.0(6) . . . . no
O9 Pd5 O11 C143 92.7(7) . . . . no
C104 Pd5 O11 C143 -96.2(8) . . . . no
Pd6 Pd5 O11 C143 12.5(7) . . . . no
Pd6 Pd5 O9 C141 25.1(6) . . . . no
O11 Pd5 O9 C141 -55.3(6) . . . . no
C97 Pd5 Pd6 C119 74.9(4) . . . . no
C97 Pd5 Pd6 C126 -6.8(4) . . . . no
C104 Pd5 Pd6 O10 169.9(3) . . . . no
C104 Pd5 Pd6 O12 82.8(3) . . . . no
C104 Pd5 Pd6 C119 -8.9(3) . . . . no
C104 Pd5 Pd6 C126 -90.6(4) . . . . no
O11 Pd5 C104 N10 -15.6(10) . . . . no
C97 Pd5 C104 N9 -8.7(7) . . . . no
C97 Pd5 C104 N10 166.1(11) . . . . no
O9 Pd5 Pd6 O12 -102.9(2) . . . . no
O9 Pd5 Pd6 C119 165.3(3) . . . . no
O9 Pd5 Pd6 C126 83.7(3) . . . . no
O11 Pd5 Pd6 O10 73.2(2) . . . . no
O11 Pd5 Pd6 O12 -13.8(3) . . . . no
O11 Pd5 Pd6 C119 -105.5(3) . . . . no
O11 Pd5 Pd6 C126 172.8(3) . . . . no
C97 Pd5 Pd6 O10 -106.3(3) . . . . no
C97 Pd5 Pd6 O12 166.7(3) . . . . no
C104 Pd5 C97 C98 -109.3(7) . . . . no
C104 Pd5 C97 C103 13.0(6) . . . . no
Pd6 Pd5 C104 N9 86.8(7) . . . . no
Pd6 Pd5 C104 N10 -98.4(10) . . . . no
O11 Pd5 C104 N9 169.6(6) . . . . no
Pd6 Pd5 C97 C103 -96.0(5) . . . . no
O9 Pd5 Pd6 O10 -15.9(2) . . . . no
O9 Pd5 C97 C103 -176.1(6) . . . . no
Pd6 Pd5 C97 C98 141.7(6) . . . . no
O9 Pd5 C97 C98 61.6(6) . . . . no
C126 Pd6 O10 C141 -83.2(7) . . . . no
C119 Pd6 C126 N12 171.7(11) . . . . no
O10 Pd6 C126 N11 165.5(6) . . . . no
Pd5 Pd6 O12 C143 22.6(6) . . . . no
C119 Pd6 C126 N11 -13.6(6) . . . . no
O12 Pd6 C119 C125 -164.2(6) . . . . no
C126 Pd6 C119 C120 -108.4(6) . . . . no
C126 Pd6 C119 C125 15.8(6) . . . . no
Pd5 Pd6 C126 N11 82.8(6) . . . . no
Pd5 Pd6 C126 N12 -91.9(10) . . . . no
C119 Pd6 O12 C143 120.0(7) . . . . no
O10 Pd6 C126 N12 -9.2(10) . . . . no
Pd5 Pd6 O10 C141 14.9(6) . . . . no
O12 Pd6 O10 C141 96.8(6) . . . . no
O12 Pd6 C119 C120 71.5(6) . . . . no
Pd5 Pd6 C119 C120 153.1(5) . . . . no
O10 Pd6 O12 C143 -59.1(6) . . . . no
Pd5 Pd6 C119 C125 -82.6(6) . . . . no
C145 Pd7 Pd8 O16 165.9(4) . . . . no
C145 Pd7 Pd8 C167 75.7(4) . . . . no
O13 Pd7 O15 C191 97.1(8) . . . . no
O15 Pd7 C152 N14 -15.3(10) . . . . no
C145 Pd7 C152 N13 -16.6(6) . . . . no
C145 Pd7 C152 N14 167.1(10) . . . . no
O13 Pd7 Pd8 O16 -102.0(3) . . . . no
O13 Pd7 Pd8 C167 167.8(3) . . . . no
O13 Pd7 Pd8 C174 85.0(4) . . . . no
O15 Pd7 Pd8 O14 76.8(3) . . . . no
O15 Pd7 Pd8 O16 -12.7(3) . . . . no
O15 Pd7 Pd8 C167 -102.9(3) . . . . no
O15 Pd7 Pd8 C174 174.3(4) . . . . no
C145 Pd7 Pd8 O14 -104.6(4) . . . . no
C145 Pd7 Pd8 C174 -7.2(5) . . . . no
C152 Pd7 Pd8 O14 173.6(3) . . . . no
C152 Pd7 Pd8 O16 84.1(3) . . . . no
C152 Pd7 Pd8 C167 -6.1(3) . . . . no
C152 Pd7 Pd8 C174 -89.0(4) . . . . no
Pd8 Pd7 O13 C189 18.0(6) . . . . no
O15 Pd7 O13 C189 -63.2(7) . . . . no
C145 Pd7 O13 C189 114.5(7) . . . . no
Pd8 Pd7 O15 C191 15.6(8) . . . . no
C152 Pd7 C145 C146 -103.6(10) . . . . no
C152 Pd7 C145 C151 19.3(7) . . . . no
C152 Pd7 O15 C191 -84.2(8) . . . . no
Pd8 Pd7 C145 C146 156.4(9) . . . . no
Pd8 Pd7 C145 C151 -80.7(7) . . . . no
O13 Pd7 C145 C146 74.9(10) . . . . no
O13 Pd7 C145 C151 -162.2(7) . . . . no
Pd8 Pd7 C152 N14 -97.7(9) . . . . no
O15 Pd7 C152 N13 161.0(6) . . . . no
Pd8 Pd7 C152 N13 78.6(6) . . . . no
O13 Pd7 Pd8 O14 -12.5(2) . . . . no
C167 Pd8 C174 N15 -8.7(6) . . . . no
C174 Pd8 C167 C173 12.8(6) . . . . no
C167 Pd8 C174 N16 169.6(10) . . . . no
Pd7 Pd8 O14 C189 13.9(6) . . . . no
O16 Pd8 O14 C189 95.3(7) . . . . no
C174 Pd8 O14 C189 -88.2(7) . . . . no
Pd7 Pd8 O16 C191 16.7(8) . . . . no
O14 Pd8 O16 C191 -63.5(8) . . . . no
C167 Pd8 O16 C191 114.9(9) . . . . no
Pd7 Pd8 C167 C168 145.4(7) . . . . no
Pd7 Pd8 C167 C173 -89.6(6) . . . . no
Pd7 Pd8 C174 N16 -93.9(9) . . . . no
O14 Pd8 C174 N15 169.6(6) . . . . no
O16 Pd8 C167 C168 64.2(7) . . . . no
O16 Pd8 C167 C173 -170.9(6) . . . . no
C174 Pd8 C167 C168 -112.2(7) . . . . no
Pd7 Pd8 C174 N15 87.8(6) . . . . no
O14 Pd8 C174 N16 -12.1(10) . . . . no
Pd1 O1 C45 O2 -18.3(12) . . . . no
Pd1 O1 C45 C46 158.2(6) . . . . no
Pd2 O2 C45 C46 -178.3(6) . . . . no
Pd2 O2 C45 O1 -1.8(12) . . . . no
Pd1 O3 C47 O4 0.7(13) . . . . no
Pd1 O3 C47 C48 176.9(6) . . . . no
Pd2 O4 C47 C48 167.1(6) . . . . no
Pd2 O4 C47 O3 -16.5(13) . . . . no
C7 N1 C8 Pd1 2.7(10) . . . . no
C8 N1 C7 C6 -169.9(9) . . . . no
C7 N1 C8 N2 -175.4(7) . . . . no
C8 N1 C9 C10 -0.1(10) . . . . no
C9 N1 C7 C1 -164.3(8) . . . . no
C8 N1 C7 C1 9.5(11) . . . . no
C9 N1 C8 Pd1 177.7(6) . . . . no
C9 N1 C8 N2 -0.5(10) . . . . no
C7 N1 C9 C10 174.0(9) . . . . no
C9 N1 C7 C6 16.4(15) . . . . no
C10 N2 C8 N1 0.9(10) . . . . no
C11 N2 C10 C9 -171.5(8) . . . . no
C8 N2 C10 C9 -0.9(11) . . . . no
C10 N2 C11 C16 -87.7(11) . . . . no
C10 N2 C8 Pd1 -176.6(8) . . . . no
C11 N2 C8 Pd1 -6.4(15) . . . . no
C11 N2 C8 N1 171.1(8) . . . . no
C8 N2 C11 C12 -81.6(10) . . . . no
C8 N2 C11 C16 103.3(11) . . . . no
C10 N2 C11 C12 87.5(11) . . . . no
C30 N3 C29 C23 3.7(10) . . . . no
C31 N3 C30 N4 0.1(10) . . . . no
C31 N3 C29 C28 15.0(14) . . . . no
C30 N3 C29 C28 -173.4(8) . . . . no
C31 N3 C29 C23 -168.0(8) . . . . no
C31 N3 C30 Pd2 -179.8(6) . . . . no
C29 N3 C30 Pd2 6.7(10) . . . . no
C29 N3 C30 N4 -173.3(7) . . . . no
C30 N3 C31 C32 0.0(11) . . . . no
C29 N3 C31 C32 171.9(9) . . . . no
C32 N4 C30 N3 -0.1(10) . . . . no
C33 N4 C32 C31 -171.4(9) . . . . no
C30 N4 C33 C34 -66.3(11) . . . . no
C30 N4 C32 C31 0.1(12) . . . . no
C32 N4 C30 Pd2 179.8(9) . . . . no
C32 N4 C33 C38 -73.9(12) . . . . no
C33 N4 C30 Pd2 -8.6(15) . . . . no
C33 N4 C30 N3 171.5(8) . . . . no
C30 N4 C33 C38 115.8(11) . . . . no
C32 N4 C33 C34 104.1(12) . . . . no
C7 C1 C2 C3 63.6(13) . . . . no
C2 C1 C7 C6 -70.2(11) . . . . no
Pd1 C1 C2 C3 -172.7(9) . . . . no
Pd1 C1 C7 C6 162.7(8) . . . . no
C2 C1 C7 N1 110.4(9) . . . . no
Pd1 C1 C7 N1 -16.6(9) . . . . no
C1 C2 C3 C4 -2.5(18) . . . . no
C2 C3 C4 C5 -36.3(19) . . . . no
C3 C4 C5 C6 0(2) . . . . no
Pd3 O5 C93 O6 22.2(15) . . . . no
C4 C5 C6 C7 32.1(18) . . . . no
Pd3 O5 C93 C94 -158.4(7) . . . . no
C5 C6 C7 N1 -170.1(10) . . . . no
Pd4 O6 C93 C94 -175.6(7) . . . . no
Pd4 O6 C93 O5 3.9(15) . . . . no
C5 C6 C7 C1 10.7(16) . . . . no
Pd3 O7 C95 O8 17.5(11) . . . . no
Pd3 O7 C95 C96 -162.6(6) . . . . no
Pd4 O8 C95 C96 -168.8(5) . . . . no
Pd4 O8 C95 O7 11.1(12) . . . . no
N1 C9 C10 N2 0.6(10) . . . . no
N2 C11 C16 C15 179.8(8) . . . . no
C12 C11 C16 C20 -171.2(9) . . . . no
C12 C11 C16 C15 5.0(14) . . . . no
C16 C11 C12 C17 174.6(9) . . . . no
N2 C11 C12 C13 178.9(8) . . . . no
N2 C11 C12 C17 -0.5(13) . . . . no
C16 C11 C12 C13 -6.1(14) . . . . no
N2 C11 C16 C20 3.6(13) . . . . no
C13 C12 C17 C18 54.4(12) . . . . no
C11 C12 C13 C14 3.6(16) . . . . no
C11 C12 C17 C19 109.0(10) . . . . no
C17 C12 C13 C14 -177.1(10) . . . . no
C11 C12 C17 C18 -126.4(9) . . . . no
C13 C12 C17 C19 -70.3(12) . . . . no
C12 C13 C14 C15 -0.3(18) . . . . no
C13 C14 C15 C16 -1.0(17) . . . . no
C14 C15 C16 C20 174.9(10) . . . . no
C14 C15 C16 C11 -1.3(15) . . . . no
C15 C16 C20 C21 -75.3(12) . . . . no
C11 C16 C20 C21 100.8(11) . . . . no
C11 C16 C20 C22 -138.2(10) . . . . no
C15 C16 C20 C22 45.8(13) . . . . no
Pd2 C23 C24 C25 -172.2(8) . . . . no
C29 C23 C24 C25 65.3(11) . . . . no
Pd2 C23 C29 C28 165.2(7) . . . . no
Pd2 C23 C29 N3 -11.8(9) . . . . no
C24 C23 C29 N3 113.1(8) . . . . no
C24 C23 C29 C28 -69.9(10) . . . . no
C23 C24 C25 C26 -7.2(15) . . . . no
C24 C25 C26 C27 -32.1(15) . . . . no
C25 C26 C27 C28 0.6(17) . . . . no
C26 C27 C28 C29 27.6(16) . . . . no
C27 C28 C29 N3 -168.9(9) . . . . no
C27 C28 C29 C23 14.4(14) . . . . no
N3 C31 C32 N4 0.0(12) . . . . no
N4 C33 C38 C37 -177.6(8) . . . . no
C38 C33 C34 C39 174.4(8) . . . . no
C34 C33 C38 C42 -173.7(9) . . . . no
N4 C33 C34 C35 177.2(8) . . . . no
N4 C33 C38 C42 4.1(13) . . . . no
C38 C33 C34 C35 -4.9(13) . . . . no
C34 C33 C38 C37 4.5(13) . . . . no
N4 C33 C34 C39 -3.6(13) . . . . no
C33 C34 C35 C36 2.1(14) . . . . no
C33 C34 C39 C41 114.8(10) . . . . no
C39 C34 C35 C36 -177.1(9) . . . . no
C35 C34 C39 C40 57.3(12) . . . . no
C33 C34 C39 C40 -121.9(10) . . . . no
C35 C34 C39 C41 -66.0(11) . . . . no
C34 C35 C36 C37 0.8(16) . . . . no
C35 C36 C37 C38 -1.1(16) . . . . no
C36 C37 C38 C42 176.9(9) . . . . no
C36 C37 C38 C33 -1.4(13) . . . . no
C37 C38 C42 C44 49.9(13) . . . . no
C33 C38 C42 C44 -131.8(10) . . . . no
C33 C38 C42 C43 103.7(11) . . . . no
C37 C38 C42 C43 -74.5(11) . . . . no
C55 N5 C56 Pd3 -1.1(10) . . . . no
C55 N5 C56 N6 179.3(7) . . . . no
C57 N5 C55 C54 -13.7(15) . . . . no
C57 N5 C55 C49 169.1(9) . . . . no
C55 N5 C57 C58 -178.7(9) . . . . no
C57 N5 C56 Pd3 -179.6(7) . . . . no
C57 N5 C56 N6 0.8(11) . . . . no
C56 N5 C57 C58 -0.5(12) . . . . no
C56 N5 C55 C49 -9.1(11) . . . . no
C56 N5 C55 C54 168.2(9) . . . . no
C56 N6 C58 C57 0.5(12) . . . . no
C58 N6 C56 N5 -0.8(10) . . . . no
C59 N6 C56 Pd3 3.6(17) . . . . no
C59 N6 C56 N5 -177.0(9) . . . . no
C59 N6 C58 C57 177.1(9) . . . . no
C56 N6 C59 C60 66.9(14) . . . . no
C58 N6 C56 Pd3 179.8(8) . . . . no
C58 N6 C59 C64 67.4(12) . . . . no
C56 N6 C59 C64 -116.8(11) . . . . no
C58 N6 C59 C60 -108.9(11) . . . . no
C79 N7 C77 C71 167.2(9) . . . . no
C78 N7 C77 C76 175.0(8) . . . . no
C77 N7 C78 Pd4 -4.3(10) . . . . no
C77 N7 C78 N8 175.6(7) . . . . no
C79 N7 C77 C76 -11.2(15) . . . . no
C78 N7 C77 C71 -6.6(11) . . . . no
C79 N7 C78 Pd4 -179.3(6) . . . . no
C79 N7 C78 N8 0.6(10) . . . . no
C77 N7 C79 C80 -174.4(9) . . . . no
C78 N7 C79 C80 -0.3(11) . . . . no
C81 N8 C80 C79 173.3(9) . . . . no
C78 N8 C81 C82 78.0(13) . . . . no
C78 N8 C80 C79 0.4(10) . . . . no
C80 N8 C78 Pd4 179.2(7) . . . . no
C80 N8 C78 N7 -0.6(9) . . . . no
C81 N8 C78 Pd4 6.9(15) . . . . no
C78 N8 C81 C86 -103.0(12) . . . . no
C80 N8 C81 C82 -93.5(11) . . . . no
C80 N8 C81 C86 85.6(12) . . . . no
C81 N8 C78 N7 -173.0(9) . . . . no
Pd5 O9 C141 C142 156.4(7) . . . . no
Pd5 O9 C141 O10 -23.3(12) . . . . no
Pd6 O10 C141 C142 179.6(6) . . . . no
Pd6 O10 C141 O9 -0.7(12) . . . . no
Pd5 O11 C143 C144 174.3(7) . . . . no
Pd5 O11 C143 O12 0.7(14) . . . . no
Pd6 O12 C143 C144 164.8(7) . . . . no
Pd6 O12 C143 O11 -21.6(13) . . . . no
C50 C49 C55 N5 -114.4(9) . . . . no
Pd3 C49 C55 N5 14.8(9) . . . . no
Pd3 C49 C55 C54 -162.4(8) . . . . no
C55 C49 C50 C51 -63.2(14) . . . . no
Pd3 C49 C50 C51 170.9(9) . . . . no
C50 C49 C55 C54 68.4(12) . . . . no
C49 C50 C51 C52 4.7(18) . . . . no
C50 C51 C52 C53 33(2) . . . . no
C51 C52 C53 C54 2(2) . . . . no
C52 C53 C54 C55 -31.9(18) . . . . no
C53 C54 C55 C49 -11.2(16) . . . . no
C53 C54 C55 N5 172.0(10) . . . . no
N5 C57 C58 N6 0.0(12) . . . . no
N6 C59 C60 C61 173.0(10) . . . . no
N6 C59 C64 C68 8.8(14) . . . . no
C64 C59 C60 C61 -3.1(17) . . . . no
C64 C59 C60 C65 180.0(9) . . . . no
N6 C59 C60 C65 -3.9(16) . . . . no
N6 C59 C64 C63 -170.9(9) . . . . no
C60 C59 C64 C63 5.3(15) . . . . no
C60 C59 C64 C68 -175.1(10) . . . . no
C61 C60 C65 C66 -101.5(13) . . . . no
C59 C60 C61 C62 -1.3(18) . . . . no
C65 C60 C61 C62 175.7(11) . . . . no
C59 C60 C65 C66 75.4(14) . . . . no
C59 C60 C65 C67 -161.9(10) . . . . no
C61 C60 C65 C67 21.2(16) . . . . no
C60 C61 C62 C63 3.2(19) . . . . no
C61 C62 C63 C64 -0.8(19) . . . . no
C62 C63 C64 C59 -3.3(16) . . . . no
C62 C63 C64 C68 177.1(11) . . . . no
C63 C64 C68 C69 66.3(12) . . . . no
C59 C64 C68 C69 -113.4(12) . . . . no
C63 C64 C68 C70 -53.9(14) . . . . no
C59 C64 C68 C70 126.4(11) . . . . no
Pd4 C71 C72 C73 171.3(9) . . . . no
C72 C71 C77 N7 -109.9(8) . . . . no
C72 C71 C77 C76 68.4(11) . . . . no
C77 C71 C72 C73 -66.9(13) . . . . no
Pd4 C71 C77 N7 13.8(9) . . . . no
Pd4 C71 C77 C76 -167.9(7) . . . . no
C71 C72 C73 C74 8.8(18) . . . . no
C72 C73 C74 C75 31(2) . . . . no
C73 C74 C75 C76 1.7(18) . . . . no
C74 C75 C76 C77 -32.2(15) . . . . no
C75 C76 C77 C71 -8.9(14) . . . . no
C75 C76 C77 N7 169.3(8) . . . . no
N7 C79 C80 N8 -0.1(10) . . . . no
C86 C81 C82 C83 3.9(16) . . . . no
N8 C81 C82 C87 5.8(15) . . . . no
C86 C81 C82 C87 -173.2(10) . . . . no
N8 C81 C86 C85 -179.6(10) . . . . no
N8 C81 C82 C83 -177.2(10) . . . . no
C82 C81 C86 C85 -0.7(16) . . . . no
C82 C81 C86 C90 173.8(11) . . . . no
N8 C81 C86 C90 -5.2(16) . . . . no
C81 C82 C83 C84 -4.3(16) . . . . no
C87 C82 C83 C84 173.0(10) . . . . no
C81 C82 C87 C89 -100.4(11) . . . . no
C83 C82 C87 C88 -42.9(13) . . . . no
C81 C82 C87 C88 134.2(11) . . . . no
C83 C82 C87 C89 82.6(12) . . . . no
C82 C83 C84 C85 1.6(18) . . . . no
C83 C84 C85 C86 1.7(18) . . . . no
C84 C85 C86 C81 -2.1(17) . . . . no
C84 C85 C86 C90 -176.7(11) . . . . no
C85 C86 C90 C91 79.7(12) . . . . no
C85 C86 C90 C92 -41.8(16) . . . . no
C81 C86 C90 C92 143.9(11) . . . . no
C81 C86 C90 C91 -94.6(13) . . . . no
C105 N9 C103 C102 15.2(15) . . . . no
C105 N9 C103 C97 -163.6(8) . . . . no
C105 N9 C104 Pd5 176.0(6) . . . . no
C103 N9 C104 Pd5 1.8(10) . . . . no
C103 N9 C104 N10 -174.6(7) . . . . no
C104 N9 C105 C106 0.5(10) . . . . no
C104 N9 C103 C102 -172.0(9) . . . . no
C105 N9 C104 N10 -0.4(9) . . . . no
C103 N9 C105 C106 173.6(8) . . . . no
C104 N9 C103 C97 9.2(10) . . . . no
C106 N10 C104 N9 0.2(9) . . . . no
C107 N10 C104 Pd5 3.0(15) . . . . no
C107 N10 C104 N9 178.3(7) . . . . no
C106 N10 C104 Pd5 -175.1(8) . . . . no
C104 N10 C107 C112 103.1(10) . . . . no
C106 N10 C107 C108 100.2(10) . . . . no
C106 N10 C107 C112 -79.1(11) . . . . no
C107 N10 C106 C105 -178.0(8) . . . . no
C104 N10 C107 C108 -77.7(11) . . . . no
C104 N10 C106 C105 0.2(10) . . . . no
C126 N11 C125 C119 5.6(10) . . . . no
C126 N11 C125 C124 -177.7(8) . . . . no
C125 N11 C126 N12 -175.4(7) . . . . no
C127 N11 C126 Pd6 -175.0(6) . . . . no
C127 N11 C126 N12 1.4(9) . . . . no
C125 N11 C127 C128 173.9(8) . . . . no
C127 N11 C125 C119 -170.2(8) . . . . no
C127 N11 C125 C124 6.4(15) . . . . no
C125 N11 C126 Pd6 8.2(9) . . . . no
C126 N11 C127 C128 -2.1(10) . . . . no
C129 N12 C128 C127 -168.8(9) . . . . no
C126 N12 C129 C130 -67.0(11) . . . . no
C128 N12 C129 C130 99.5(11) . . . . no
C128 N12 C129 C134 -79.3(11) . . . . no
C126 N12 C129 C134 114.3(10) . . . . no
C128 N12 C126 Pd6 174.8(8) . . . . no
C128 N12 C126 N11 -0.3(10) . . . . no
C129 N12 C126 Pd6 -17.3(15) . . . . no
C129 N12 C126 N11 167.6(8) . . . . no
C126 N12 C128 C127 -1.0(10) . . . . no
Pd7 O13 C189 O14 -13.9(13) . . . . no
Pd7 O13 C189 C190 166.6(6) . . . . no
Pd8 O14 C189 O13 -5.2(13) . . . . no
Pd8 O14 C189 C190 174.3(6) . . . . no
Pd7 O15 C191 C192 172.1(7) . . . . no
Pd7 O15 C191 O16 -8.7(16) . . . . no
Pd8 O16 C191 O15 -10.5(16) . . . . no
Pd8 O16 C191 C192 168.7(7) . . . . no
C98 C97 C103 N9 110.6(8) . . . . no
C98 C97 C103 C102 -68.1(11) . . . . no
Pd5 C97 C103 N9 -15.5(8) . . . . no
Pd5 C97 C103 C102 165.7(8) . . . . no
Pd5 C97 C98 C99 -174.2(8) . . . . no
C103 C97 C98 C99 61.4(11) . . . . no
C97 C98 C99 C100 -4.7(16) . . . . no
C98 C99 C100 C101 -31.5(16) . . . . no
C99 C100 C101 C102 -1.2(15) . . . . no
C100 C101 C102 C103 28.4(14) . . . . no
C101 C102 C103 C97 13.1(15) . . . . no
C101 C102 C103 N9 -165.5(8) . . . . no
N9 C105 C106 N10 -0.4(10) . . . . no
N10 C107 C108 C109 -178.1(8) . . . . no
C108 C107 C112 C111 0.4(13) . . . . no
C108 C107 C112 C116 -179.2(8) . . . . no
C112 C107 C108 C113 180.0(8) . . . . no
N10 C107 C108 C113 0.8(12) . . . . no
C112 C107 C108 C109 1.1(13) . . . . no
N10 C107 C112 C111 179.6(7) . . . . no
N10 C107 C112 C116 0.0(12) . . . . no
C107 C108 C109 C110 -2.0(14) . . . . no
C109 C108 C113 C115 -67.0(11) . . . . no
C107 C108 C113 C114 -123.2(9) . . . . no
C107 C108 C113 C115 114.2(10) . . . . no
C113 C108 C109 C110 179.0(9) . . . . no
C109 C108 C113 C114 55.7(12) . . . . no
C108 C109 C110 C111 1.5(16) . . . . no
C109 C110 C111 C112 0.1(15) . . . . no
C110 C111 C112 C107 -1.0(13) . . . . no
C110 C111 C112 C116 178.6(9) . . . . no
C107 C112 C116 C117 100.1(10) . . . . no
C111 C112 C116 C118 45.8(12) . . . . no
C111 C112 C116 C117 -79.5(11) . . . . no
C107 C112 C116 C118 -134.7(9) . . . . no
Pd6 C119 C125 N11 -16.0(9) . . . . no
C125 C119 C120 C121 62.8(10) . . . . no
Pd6 C119 C120 C121 -171.5(7) . . . . no
Pd6 C119 C125 C124 167.5(8) . . . . no
C120 C119 C125 N11 111.9(9) . . . . no
C120 C119 C125 C124 -64.6(11) . . . . no
C119 C120 C121 C122 -7.0(14) . . . . no
C120 C121 C122 C123 -32.1(16) . . . . no
C121 C122 C123 C124 1.7(18) . . . . no
C122 C123 C124 C125 28.4(15) . . . . no
C123 C124 C125 N11 -167.5(8) . . . . no
C123 C124 C125 C119 8.7(15) . . . . no
N11 C127 C128 N12 1.8(9) . . . . no
C134 C129 C130 C131 -6.5(13) . . . . no
C134 C129 C130 C135 167.6(8) . . . . no
N12 C129 C134 C133 -175.3(8) . . . . no
N12 C129 C130 C131 174.8(8) . . . . no
N12 C129 C130 C135 -11.1(12) . . . . no
N12 C129 C134 C138 10.4(12) . . . . no
C130 C129 C134 C133 6.0(13) . . . . no
C130 C129 C134 C138 -168.3(8) . . . . no
C135 C130 C131 C132 -172.0(10) . . . . no
C129 C130 C135 C136 -107.4(10) . . . . no
C129 C130 C135 C137 127.0(10) . . . . no
C129 C130 C131 C132 2.3(15) . . . . no
C131 C130 C135 C136 66.4(12) . . . . no
C131 C130 C135 C137 -59.3(12) . . . . no
C130 C131 C132 C133 2.1(18) . . . . no
C131 C132 C133 C134 -2.7(17) . . . . no
C132 C133 C134 C129 -1.2(15) . . . . no
C132 C133 C134 C138 173.4(9) . . . . no
C133 C134 C138 C140 49.6(12) . . . . no
C133 C134 C138 C139 -73.9(11) . . . . no
C129 C134 C138 C140 -136.2(9) . . . . no
C129 C134 C138 C139 100.4(11) . . . . no
C152 N13 C151 C145 7.3(11) . . . . no
C152 N13 C151 C150 -171.7(8) . . . . no
C153 N13 C151 C145 -163.9(9) . . . . no
C153 N13 C151 C150 17.1(15) . . . . no
C151 N13 C152 Pd7 9.7(10) . . . . no
C151 N13 C152 N14 -172.8(7) . . . . no
C153 N13 C152 Pd7 -177.2(6) . . . . no
C153 N13 C152 N14 0.3(9) . . . . no
C151 N13 C153 C154 170.2(9) . . . . no
C152 N13 C153 C154 -1.3(10) . . . . no
C154 N14 C152 Pd7 177.4(7) . . . . no
C154 N14 C152 N13 0.8(9) . . . . no
C155 N14 C152 Pd7 -10.1(14) . . . . no
C155 N14 C152 N13 173.3(7) . . . . no
C152 N14 C154 C153 -1.6(10) . . . . no
C155 N14 C154 C153 -174.3(8) . . . . no
C152 N14 C155 C156 -63.6(12) . . . . no
C152 N14 C155 C160 118.4(10) . . . . no
C154 N14 C155 C156 108.0(11) . . . . no
C154 N14 C155 C160 -70.0(11) . . . . no
C174 N15 C173 C167 8.9(10) . . . . no
C174 N15 C173 C172 -171.2(8) . . . . no
C175 N15 C173 C167 -169.4(8) . . . . no
C175 N15 C173 C172 10.5(14) . . . . no
C173 N15 C174 Pd8 2.1(10) . . . . no
C173 N15 C174 N16 -176.7(7) . . . . no
C175 N15 C174 Pd8 -179.3(5) . . . . no
C175 N15 C174 N16 1.9(9) . . . . no
C173 N15 C175 C176 176.8(8) . . . . no
C174 N15 C175 C176 -1.5(9) . . . . no
C176 N16 C174 Pd8 -180.0(7) . . . . no
C176 N16 C174 N15 -1.5(9) . . . . no
C177 N16 C174 Pd8 -3.5(15) . . . . no
C177 N16 C174 N15 175.0(8) . . . . no
C174 N16 C176 C175 0.7(9) . . . . no
C177 N16 C176 C175 -176.0(8) . . . . no
C174 N16 C177 C178 -71.5(11) . . . . no
C174 N16 C177 C182 112.0(10) . . . . no
C176 N16 C177 C178 104.5(10) . . . . no
C176 N16 C177 C182 -72.0(11) . . . . no
Pd7 C145 C146 C147 -170.2(11) . . . . no
C151 C145 C146 C147 64.8(15) . . . . no
Pd7 C145 C151 N13 -19.7(9) . . . . no
Pd7 C145 C151 C150 159.3(8) . . . . no
C146 C145 C151 N13 111.0(9) . . . . no
C146 C145 C151 C150 -70.0(12) . . . . no
C145 C146 C147 C148 -7(2) . . . . no
C146 C147 C148 C149 -33(2) . . . . no
C147 C148 C149 C150 0(2) . . . . no
C148 C149 C150 C151 29.1(18) . . . . no
C149 C150 C151 N13 -168.2(9) . . . . no
C149 C150 C151 C145 12.9(15) . . . . no
N13 C153 C154 N14 1.7(10) . . . . no
N14 C155 C156 C157 175.7(10) . . . . no
N14 C155 C156 C161 -4.3(16) . . . . no
C160 C155 C156 C157 -6.4(16) . . . . no
C160 C155 C156 C161 173.6(10) . . . . no
N14 C155 C160 C159 -177.8(9) . . . . no
N14 C155 C160 C164 2.5(15) . . . . no
C156 C155 C160 C159 4.4(15) . . . . no
C156 C155 C160 C164 -175.4(10) . . . . no
C155 C156 C157 C158 3.3(18) . . . . no
C161 C156 C157 C158 -176.8(12) . . . . no
C155 C156 C161 C162 -116.7(12) . . . . no
C155 C156 C161 C163 117.5(12) . . . . no
C157 C156 C161 C162 63.4(15) . . . . no
C157 C156 C161 C163 -62.5(15) . . . . no
C156 C157 C158 C159 2(2) . . . . no
C157 C158 C159 C160 -4(2) . . . . no
C158 C159 C160 C155 0.9(16) . . . . no
C158 C159 C160 C164 -179.4(11) . . . . no
C155 C160 C164 C165 112.5(11) . . . . no
C155 C160 C164 C166 -123.4(11) . . . . no
C159 C160 C164 C165 -67.2(13) . . . . no
C159 C160 C164 C166 56.9(14) . . . . no
Pd8 C167 C168 C169 -167.9(9) . . . . no
C173 C167 C168 C169 65.9(13) . . . . no
Pd8 C167 C173 N15 -15.1(8) . . . . no
Pd8 C167 C173 C172 165.0(7) . . . . no
C168 C167 C173 N15 114.4(9) . . . . no
C168 C167 C173 C172 -65.5(12) . . . . no
C167 C168 C169 C170 -8.0(17) . . . . no
C168 C169 C170 C171 -32.8(19) . . . . no
C169 C170 C171 C172 1.4(19) . . . . no
C170 C171 C172 C173 31.0(17) . . . . no
C171 C172 C173 N15 -173.4(9) . . . . no
C171 C172 C173 C167 6.5(14) . . . . no
N15 C175 C176 N16 0.5(9) . . . . no
N16 C177 C178 C179 -179.3(8) . . . . no
N16 C177 C178 C183 -0.4(12) . . . . no
C182 C177 C178 C179 -3.0(13) . . . . no
C182 C177 C178 C183 176.0(8) . . . . no
N16 C177 C182 C181 179.1(8) . . . . no
N16 C177 C182 C186 -1.1(13) . . . . no
C178 C177 C182 C181 2.8(12) . . . . no
C178 C177 C182 C186 -177.4(8) . . . . no
C177 C178 C179 C180 1.8(14) . . . . no
C183 C178 C179 C180 -177.2(10) . . . . no
C177 C178 C183 C184 117.9(11) . . . . no
C177 C178 C183 C185 -120.7(11) . . . . no
C179 C178 C183 C184 -63.2(13) . . . . no
C179 C178 C183 C185 58.2(13) . . . . no
C178 C179 C180 C181 -0.5(16) . . . . no
C179 C180 C181 C182 0.2(15) . . . . no
C180 C181 C182 C177 -1.3(13) . . . . no
C180 C181 C182 C186 178.9(9) . . . . no
C177 C182 C186 C187 -128.3(10) . . . . no
C177 C182 C186 C188 106.3(11) . . . . no
C181 C182 C186 C187 51.6(12) . . . . no
C181 C182 C186 C188 -73.9(12) . . . . no
C198 C193 C194 C195 0.5(19) . . . . no
C199 C193 C194 C195 -179.0(12) . . . . no
C194 C193 C198 C197 -2.8(18) . . . . no
C199 C193 C198 C197 176.8(11) . . . . no
C193 C194 C195 C196 -1(2) . . . . no
C194 C195 C196 C197 3.7(19) . . . . no
C195 C196 C197 C198 -6.0(18) . . . . no
C196 C197 C198 C193 5.5(17) . . . . no
C205 C200 C201 C202 -3(3) . . . . no
C206 C200 C201 C202 177.5(16) . . . . no
C201 C200 C205 C204 -1(3) . . . . no
C206 C200 C205 C204 178.9(17) . . . . no
C200 C201 C202 C203 1(3) . . . . no
C201 C202 C203 C204 3(3) . . . . no
C202 C203 C204 C205 -7(3) . . . . no
C203 C204 C205 C200 6(3) . . . . no



#===END
