# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 N2 Na2 O8 Pd'
_chemical_formula_sum            'C20 H22 N2 Na2 O8 Pd'
_chemical_formula_weight         570.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.889(2)
_cell_length_b                   14.4316(18)
_cell_length_c                   13.6143(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.888(10)
_cell_angle_gamma                90
_cell_volume                     2435.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      27.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.843
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25193
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2298
_reflns_number_gt                2208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+1.7111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2298
_refine_ls_number_parameters     157
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0164
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_restrained_S_all      1.331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.2500 0.2500 0.2500 0.01444(10) Uani 1 2 d S . P . .
N1 N 0.17753(11) 0.35562(10) 0.30274(11) 0.0171(3) Uani 1 1 d . . . . .
O1 O 0.38329(9) 0.32351(9) 0.31583(10) 0.0199(3) Uani 1 1 d . . . . .
O2 O 0.43487(9) 0.44611(8) 0.41714(9) 0.0179(3) Uani 1 1 d . . . . .
O3 O 0.22157(10) 0.49546(8) 0.38858(9) 0.0177(3) Uani 1 1 d . . . . .
C1 C 0.36403(13) 0.39691(12) 0.36296(13) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.24413(13) 0.42135(12) 0.35113(12) 0.0154(3) Uani 1 1 d . . . . .
C3 C 0.06310(13) 0.36231(12) 0.28860(14) 0.0192(4) Uani 1 1 d . . . . .
C4 C 0.01556(15) 0.30267(13) 0.34627(15) 0.0238(4) Uani 1 1 d . . . . .
C5 C -0.09675(16) 0.30589(16) 0.32888(18) 0.0316(5) Uani 1 1 d . . . . .
H5 H -0.1305 0.2666 0.3669 0.038 Uiso 1 1 calc R U . . .
C6 C -0.15945(16) 0.36609(16) 0.25653(18) 0.0353(5) Uani 1 1 d . . . . .
H6 H -0.2355 0.3675 0.2455 0.042 Uiso 1 1 calc R U . . .
C7 C -0.11139(16) 0.42385(15) 0.20072(17) 0.0334(5) Uani 1 1 d . . . . .
H7 H -0.1551 0.4644 0.1514 0.040 Uiso 1 1 calc R U . . .
C8 C 0.00109(15) 0.42362(14) 0.21564(15) 0.0254(4) Uani 1 1 d . . . . .
C9 C 0.0829(2) 0.23695(15) 0.42397(19) 0.0293(5) Uani 1 1 d . . . . .
H9A H 0.1161 0.1908 0.3893 0.044 Uiso 1 1 calc R U . . .
H9B H 0.0370 0.2056 0.4603 0.044 Uiso 1 1 calc R U . . .
H9C H 0.1395 0.2717 0.4728 0.044 Uiso 1 1 calc R U . . .
C10 C 0.05367(18) 0.48715(16) 0.15550(17) 0.0352(5) Uani 1 1 d . . . . .
H10A H -0.0018 0.5245 0.1085 0.053 Uiso 1 1 calc R U . . .
H10B H 0.0923 0.4501 0.1164 0.053 Uiso 1 1 calc R U . . .
H10C H 0.1047 0.5281 0.2025 0.053 Uiso 1 1 calc R U . . .
Na1 Na 0.38012(5) 0.55977(5) 0.51436(5) 0.01683(16) Uani 1 1 d . . . . .
O1W O 0.39373(11) 0.70828(10) 0.58547(11) 0.0276(3) Uani 1 1 d D . . . .
H1W1 H 0.363(2) 0.7492(14) 0.611(2) 0.041 Uiso 1 1 d D U . . .
H1W2 H 0.4581(9) 0.7094(19) 0.6194(18) 0.041 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O1 2.0093(12) . ?
Pd1 O1 2.0094(12) 7 ?
Pd1 N1 2.0196(14) . ?
Pd1 N1 2.0196(14) 7 ?
N1 C2 1.327(2) . ?
N1 C3 1.438(2) . ?
O1 C1 1.297(2) . ?
O2 C1 1.230(2) . ?
O2 Na1 2.3121(14) 5_666 ?
O2 Na1 2.3349(13) . ?
O3 C2 1.253(2) . ?
O3 Na1 2.2965(14) 2_556 ?
O3 Na1 2.4605(14) . ?
C1 C2 1.550(2) . ?
C1 Na1 3.0954(18) . ?
C3 C8 1.405(3) . ?
C3 C4 1.413(3) . ?
C4 C5 1.402(3) . ?
C4 C9 1.507(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.508(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Na1 O3 2.2964(14) 2_556 ?
Na1 O2 2.3121(14) 5_666 ?
Na1 O1W 2.3385(15) . ?
Na1 Na1 3.2689(14) 2_556 ?
Na1 Na1 3.6526(14) 5_666 ?
Na1 H1W2 2.63(2) . ?
O1W H1W1 0.834(10) . ?
O1W H1W2 0.831(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 O1 180.0 . 7 ?
O1 Pd1 N1 82.25(5) . . ?
O1 Pd1 N1 97.75(5) 7 . ?
O1 Pd1 N1 97.75(5) . 7 ?
O1 Pd1 N1 82.25(5) 7 7 ?
N1 Pd1 N1 180.0 . 7 ?
C2 N1 C3 121.27(14) . . ?
C2 N1 Pd1 114.63(11) . . ?
C3 N1 Pd1 124.09(11) . . ?
C1 O1 Pd1 113.31(10) . . ?
C1 O2 Na1 137.31(11) . 5_666 ?
C1 O2 Na1 117.09(11) . . ?
Na1 O2 Na1 103.63(5) 5_666 . ?
C2 O3 Na1 144.27(11) . 2_556 ?
C2 O3 Na1 111.36(10) . . ?
Na1 O3 Na1 86.75(5) 2_556 . ?
O2 C1 O1 123.83(15) . . ?
O2 C1 C2 119.10(15) . . ?
O1 C1 C2 117.06(14) . . ?
O2 C1 Na1 42.19(8) . . ?
O1 C1 Na1 164.24(12) . . ?
C2 C1 Na1 77.27(9) . . ?
O3 C2 N1 128.44(15) . . ?
O3 C2 C1 119.20(14) . . ?
N1 C2 C1 112.33(14) . . ?
C8 C3 C4 121.82(17) . . ?
C8 C3 N1 120.09(17) . . ?
C4 C3 N1 118.03(16) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C9 120.6(2) . . ?
C3 C4 C9 121.29(17) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.24(18) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 117.88(19) . . ?
C3 C8 C10 120.90(17) . . ?
C7 C8 C10 121.22(19) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 Na1 O2 116.18(5) 2_556 5_666 ?
O3 Na1 O2 110.55(5) 2_556 . ?
O2 Na1 O2 76.37(5) 5_666 . ?
O3 Na1 O1W 97.02(5) 2_556 . ?
O2 Na1 O1W 85.09(5) 5_666 . ?
O2 Na1 O1W 151.45(6) . . ?
O3 Na1 O3 75.64(6) 2_556 . ?
O2 Na1 O3 146.64(5) 5_666 . ?
O2 Na1 O3 70.30(4) . . ?
O1W Na1 O3 126.00(5) . . ?
O3 Na1 C1 97.56(5) 2_556 . ?
O2 Na1 C1 96.57(5) 5_666 . ?
O2 Na1 C1 20.72(4) . . ?
O1W Na1 C1 162.81(6) . . ?
O3 Na1 C1 50.11(4) . . ?
O3 Na1 Na1 48.72(4) 2_556 2_556 ?
O2 Na1 Na1 163.63(5) 5_666 2_556 ?
O2 Na1 Na1 113.06(4) . 2_556 ?
O1W Na1 Na1 90.45(4) . 2_556 ?
O3 Na1 Na1 44.54(3) . 2_556 ?
C1 Na1 Na1 92.34(4) . 2_556 ?
O3 Na1 Na1 120.24(5) 2_556 5_666 ?
O2 Na1 Na1 38.41(3) 5_666 5_666 ?
O2 Na1 Na1 37.96(3) . 5_666 ?
O1W Na1 Na1 120.49(5) . 5_666 ?
O3 Na1 Na1 108.25(4) . 5_666 ?
C1 Na1 Na1 58.30(4) . 5_666 ?
Na1 Na1 Na1 149.06(3) 2_556 5_666 ?
O3 Na1 H1W2 102.2(6) 2_556 . ?
O2 Na1 H1W2 67.2(3) 5_666 . ?
O2 Na1 H1W2 139.0(4) . . ?
O1W Na1 H1W2 18.0(3) . . ?
O3 Na1 H1W2 143.9(3) . . ?
C1 Na1 H1W2 158.5(5) . . ?
Na1 Na1 H1W2 106.9(4) 2_556 . ?
Na1 Na1 H1W2 103.7(4) 5_666 . ?
Na1 O1W H1W1 146.0(19) . . ?
Na1 O1W H1W2 101.4(19) . . ?
H1W1 O1W H1W2 106(2) . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.183

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 992677'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H42 K4 N4 O15 Pd2'
_chemical_formula_sum            'C40 H42 K4 N4 O15 Pd2'
_chemical_formula_weight         1187.97

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.317(2)
_cell_length_b                   25.271(2)
_cell_length_c                   13.9855(14)
_cell_angle_alpha                90
_cell_angle_beta                 124.893(6)
_cell_angle_gamma                90
_cell_volume                     4730.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9168
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.10

_exptl_crystal_description       PRISM
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.182
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51992
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.722
_diffrn_reflns_theta_max         27.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10332
_reflns_number_gt                10190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+6.0331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.011(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10332
_refine_ls_number_parameters     613
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.34753(2) 0.37525(2) 1.38003(2) 0.01346(6) Uani 1 1 d . . . . .
N1 N 0.4189(2) 0.44193(12) 1.3839(3) 0.0165(6) Uani 1 1 d . . . . .
O1 O 0.4769(2) 0.36579(11) 1.5408(3) 0.0274(7) Uani 1 1 d . . . . .
O2 O 0.6039(2) 0.41480(13) 1.6831(3) 0.0408(9) Uani 1 1 d . . . . .
O3 O 0.56337(19) 0.48967(10) 1.5118(2) 0.0243(6) Uani 1 1 d . . . . .
C1 C 0.5328(3) 0.40796(16) 1.5807(4) 0.0267(9) Uani 1 1 d . . . . .
C2 C 0.5054(3) 0.45111(14) 1.4866(4) 0.0202(8) Uani 1 1 d . . . . .
C3 C 0.3933(3) 0.47741(14) 1.2903(3) 0.0178(7) Uani 1 1 d . . . . .
C4 C 0.3288(3) 0.52036(14) 1.2653(3) 0.0229(8) Uani 1 1 d . . . . .
C5 C 0.3066(4) 0.55489(18) 1.1739(4) 0.0419(12) Uani 1 1 d . . . . .
H5 H 0.2633 0.5841 1.1552 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3473(5) 0.5466(2) 1.1114(4) 0.0594(19) Uani 1 1 d . . . . .
H6 H 0.3312 0.5699 1.0496 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4119(5) 0.5041(2) 1.1384(5) 0.0532(16) Uani 1 1 d . . . . .
H7 H 0.4392 0.4989 1.0947 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4371(3) 0.46897(17) 1.2289(4) 0.0310(10) Uani 1 1 d . . . . .
C9 C 0.2875(3) 0.53036(17) 1.3361(4) 0.0298(9) Uani 1 1 d . . . . .
H9A H 0.3387 0.5474 1.4098 0.045 Uiso 1 1 calc R U . . .
H9B H 0.2681 0.4967 1.3524 0.045 Uiso 1 1 calc R U . . .
H9C H 0.2289 0.5535 1.2924 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5109(4) 0.4239(2) 1.2623(5) 0.0466(14) Uani 1 1 d . . . . .
H10A H 0.5270 0.4214 1.2049 0.070 Uiso 1 1 calc R U . . .
H10B H 0.4810 0.3906 1.2640 0.070 Uiso 1 1 calc R U . . .
H10C H 0.5721 0.4308 1.3396 0.070 Uiso 1 1 calc R U . . .
N11 N 0.2096(2) 0.37598(11) 1.2264(3) 0.0138(6) Uani 1 1 d . . . . .
O11 O 0.29490(18) 0.30546(10) 1.3981(2) 0.0178(5) Uani 1 1 d . . . . .
O12 O 0.16815(18) 0.24813(10) 1.2974(2) 0.0193(5) Uani 1 1 d . . . . .
O13 O 0.07480(19) 0.31922(10) 1.1125(2) 0.0204(5) Uani 1 1 d . . . . .
C11 C 0.2098(3) 0.29088(14) 1.3069(3) 0.0151(7) Uani 1 1 d . . . . .
C12 C 0.1577(3) 0.33075(13) 1.2040(3) 0.0149(7) Uani 1 1 d . . . . .
C13 C 0.1606(3) 0.41689(13) 1.1395(3) 0.0147(7) Uani 1 1 d . . . . .
C14 C 0.0909(3) 0.45025(13) 1.1394(3) 0.0164(7) Uani 1 1 d . . . . .
C15 C 0.0442(3) 0.49021(13) 1.0538(3) 0.0190(7) Uani 1 1 d . . . . .
H15 H -0.0021 0.5134 1.0528 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0650(3) 0.49622(15) 0.9702(3) 0.0208(7) Uani 1 1 d . . . . .
H16 H 0.0336 0.5236 0.9138 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1322(3) 0.46179(14) 0.9696(3) 0.0191(7) Uani 1 1 d . . . . .
H17 H 0.1450 0.4656 0.9117 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1809(3) 0.42160(13) 1.0540(3) 0.0150(7) Uani 1 1 d . . . . .
C19 C 0.0634(3) 0.44200(15) 1.2253(3) 0.0218(7) Uani 1 1 d . . . . .
H19A H 0.0237 0.4096 1.2052 0.033 Uiso 1 1 calc R U . . .
H19B H 0.0243 0.4723 1.2219 0.033 Uiso 1 1 calc R U . . .
H19C H 0.1244 0.4388 1.3043 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2487(3) 0.38216(14) 1.0502(4) 0.0201(7) Uani 1 1 d . . . . .
H20A H 0.2140 0.3482 1.0209 0.030 Uiso 1 1 calc R U . . .
H20B H 0.3095 0.3774 1.1289 0.030 Uiso 1 1 calc R U . . .
H20C H 0.2664 0.3954 0.9984 0.030 Uiso 1 1 calc R U . . .
Pd2 Pd -0.16866(2) 0.38369(2) 0.40012(2) 0.01122(6) Uani 1 1 d . . . . .
N21 N -0.1347(2) 0.37312(11) 0.5637(3) 0.0131(6) Uani 1 1 d . . . . .
O21 O -0.22842(19) 0.45187(9) 0.4133(2) 0.0156(5) Uani 1 1 d . . . . .
O22 O -0.2263(2) 0.50286(10) 0.5455(2) 0.0194(5) Uani 1 1 d . . . . .
O23 O -0.1404(2) 0.41930(10) 0.7032(2) 0.0201(5) Uani 1 1 d . . . . .
C21 C -0.2069(3) 0.46100(13) 0.5165(3) 0.0135(7) Uani 1 1 d . . . . .
C22 C -0.1561(2) 0.41513(13) 0.6047(3) 0.0130(6) Uani 1 1 d . . . . .
C23 C -0.0950(2) 0.32816(13) 0.6414(3) 0.0129(6) Uani 1 1 d . . . . .
C24 C -0.1622(2) 0.29388(13) 0.6447(3) 0.0151(6) Uani 1 1 d . . . . .
C25 C -0.1218(3) 0.25153(14) 0.7240(3) 0.0183(7) Uani 1 1 d . . . . .
H25 H -0.1654 0.2276 0.7265 0.022 Uiso 1 1 calc R U . . .
C26 C -0.0183(3) 0.24399(14) 0.7996(3) 0.0199(7) Uani 1 1 d . . . . .
H26 H 0.0079 0.2153 0.8530 0.024 Uiso 1 1 calc R U . . .
C27 C 0.0464(3) 0.27897(14) 0.7959(3) 0.0190(7) Uani 1 1 d . . . . .
H27 H 0.1165 0.2739 0.8476 0.023 Uiso 1 1 calc R U . . .
C28 C 0.0095(3) 0.32141(14) 0.7172(3) 0.0148(7) Uani 1 1 d . . . . .
C29 C -0.2741(3) 0.30387(15) 0.5693(3) 0.0211(8) Uani 1 1 d . . . . .
H29A H -0.3093 0.2715 0.5645 0.032 Uiso 1 1 calc R U . . .
H29B H -0.2951 0.3143 0.4908 0.032 Uiso 1 1 calc R U . . .
H29C H -0.2902 0.3323 0.6037 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0783(3) 0.36149(14) 0.7163(3) 0.0189(7) Uani 1 1 d . . . . .
H30A H 0.0756 0.3949 0.7501 0.028 Uiso 1 1 calc R U . . .
H30B H 0.0569 0.3676 0.6359 0.028 Uiso 1 1 calc R U . . .
H30C H 0.1469 0.3479 0.7624 0.028 Uiso 1 1 calc R U . . .
N31 N -0.1081(2) 0.32238(11) 0.3661(3) 0.0141(6) Uani 1 1 d . . . . .
O31 O -0.22025(19) 0.40305(10) 0.2343(2) 0.0182(5) Uani 1 1 d . . . . .
O32 O -0.2365(2) 0.37005(10) 0.0757(2) 0.0222(6) Uani 1 1 d . . . . .
O33 O -0.1052(2) 0.28885(11) 0.2134(2) 0.0222(6) Uani 1 1 d . . . . .
C31 C -0.2022(3) 0.36809(13) 0.1802(3) 0.0162(7) Uani 1 1 d . . . . .
C32 C -0.1326(3) 0.32186(14) 0.2561(3) 0.0160(7) Uani 1 1 d . . . . .
C33 C -0.0388(3) 0.28312(13) 0.4465(3) 0.0145(7) Uani 1 1 d . . . . .
C34 C -0.0754(3) 0.23929(14) 0.4734(3) 0.0164(7) Uani 1 1 d . . . . .
C35 C -0.0071(3) 0.20223(14) 0.5558(3) 0.0230(8) Uani 1 1 d . . . . .
H35 H -0.0306 0.1729 0.5760 0.028 Uiso 1 1 calc R U . . .
C36 C 0.0958(3) 0.20847(16) 0.6083(4) 0.0274(9) Uani 1 1 d . . . . .
H36 H 0.1418 0.1837 0.6651 0.033 Uiso 1 1 calc R U . . .
C37 C 0.1305(3) 0.25107(16) 0.5772(4) 0.0268(8) Uani 1 1 d . . . . .
H37 H 0.2000 0.2544 0.6114 0.032 Uiso 1 1 calc R U . . .
C38 C 0.0645(3) 0.28912(14) 0.4962(3) 0.0189(7) Uani 1 1 d . . . . .
C39 C -0.1869(3) 0.23179(14) 0.4121(3) 0.0212(7) Uani 1 1 d . . . . .
H39A H -0.2173 0.2219 0.3306 0.032 Uiso 1 1 calc R U . . .
H39B H -0.2167 0.2649 0.4150 0.032 Uiso 1 1 calc R U . . .
H39C H -0.1989 0.2037 0.4511 0.032 Uiso 1 1 calc R U . . .
C40 C 0.1029(3) 0.33477(16) 0.4619(4) 0.0254(8) Uani 1 1 d . . . . .
H40A H 0.0761 0.3319 0.3790 0.038 Uiso 1 1 calc R U . . .
H40B H 0.1761 0.3336 0.5085 0.038 Uiso 1 1 calc R U . . .
H40C H 0.0814 0.3683 0.4761 0.038 Uiso 1 1 calc R U . . .
K1 K 0.10263(7) 0.06791(4) 1.39762(11) 0.0363(2) Uani 1 1 d . . . . .
K2 K -0.03338(6) 0.23381(3) 1.11258(7) 0.01870(15) Uani 1 1 d . U . . .
K3 K -0.04667(6) 0.36595(3) 0.90462(7) 0.01761(15) Uani 1 1 d . U . . .
K4 K -0.25444(5) 0.48966(3) 0.72624(6) 0.01457(14) Uani 1 1 d . U . . .
O1W O 0.0360(3) 0.17519(16) 1.3324(4) 0.0300(12) Uiso 0.757(9) 1 d D U P A 1
H1W1 H 0.088(3) 0.193(2) 1.358(5) 0.045 Uiso 0.757(9) 1 d D U P A 1
H1W2 H 0.003(4) 0.187(2) 1.356(6) 0.045 Uiso 0.757(9) 1 d D U P A 1
O1WA O 0.0759(9) 0.1531(5) 1.3029(11) 0.032(4) Uiso 0.243(9) 1 d D U P A 2
H1W3 H 0.133(7) 0.143(8) 1.326(16) 0.048 Uiso 0.243(9) 1 d D U P A 2
H1W4 H 0.067(13) 0.141(8) 1.353(12) 0.048 Uiso 0.243(9) 1 d D U P A 2
O2W O -0.16889(19) 0.31565(10) 0.9584(2) 0.0187(5) Uani 1 1 d D U . . .
H2W1 H -0.217(2) 0.2953(15) 0.914(3) 0.028 Uiso 1 1 d D U . . .
H2W2 H -0.176(3) 0.3207(18) 1.012(3) 0.028 Uiso 1 1 d D U . . .
O3W O -0.1813(2) 0.42586(10) 0.9213(2) 0.0227(5) Uani 1 1 d D U . . .
H3W1 H -0.187(4) 0.4436(14) 0.969(3) 0.034 Uiso 1 1 d D U . . .
H3W2 H -0.191(4) 0.3945(7) 0.933(4) 0.034 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.031(3) . ?
Pd1 O1 2.034(3) . ?
Pd1 N11 2.037(3) . ?
Pd1 O11 2.039(2) . ?
Pd1 K2 3.8366(8) 4 ?
N1 C2 1.338(5) . ?
N1 C3 1.438(5) . ?
O1 C1 1.303(5) . ?
O1 K2 2.750(3) 4 ?
O2 C1 1.235(5) . ?
O2 K4 2.774(3) 1_656 ?
O2 K1 3.044(4) 4 ?
O3 C2 1.260(4) . ?
O3 K4 2.762(3) 1_656 ?
O3 K1 2.836(3) 3 ?
C1 C2 1.564(5) . ?
C1 K4 3.517(4) 1_656 ?
C2 K4 3.537(4) 1_656 ?
C3 C4 1.409(5) . ?
C3 C8 1.413(5) . ?
C4 C5 1.414(6) . ?
C4 C9 1.504(6) . ?
C5 C6 1.383(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(7) . ?
C7 K1 3.539(5) 3 ?
C7 H7 0.9500 . ?
C8 C10 1.523(7) . ?
C8 K1 3.438(4) 3 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N11 C12 1.348(4) . ?
N11 C13 1.440(4) . ?
O11 C11 1.290(4) . ?
O11 K2 2.867(3) 4 ?
O12 C11 1.243(4) . ?
O12 K2 2.811(3) . ?
O13 C12 1.254(4) . ?
O13 K3 2.680(3) . ?
O13 K2 2.789(3) . ?
C11 C12 1.552(5) . ?
C13 C14 1.414(5) . ?
C13 C18 1.417(5) . ?
C13 K3 3.343(4) . ?
C14 C15 1.411(5) . ?
C14 C19 1.518(5) . ?
C14 K3 3.454(4) . ?
C15 C16 1.400(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(5) . ?
C17 K3 3.489(4) . ?
C17 H17 0.9500 . ?
C18 C20 1.512(5) . ?
C18 K3 3.355(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Pd2 O31 2.023(2) . ?
Pd2 N31 2.035(3) . ?
Pd2 N21 2.039(3) . ?
Pd2 O21 2.039(2) . ?
Pd2 K4 3.7713(8) 2_564 ?
N21 C22 1.345(4) . ?
N21 C23 1.445(4) . ?
O21 C21 1.296(4) . ?
O21 K4 2.817(3) 2_564 ?
O22 C21 1.238(4) . ?
O22 K4 2.835(3) . ?
O22 K1 2.858(3) 3_454 ?
O23 C22 1.253(4) . ?
O23 K3 2.676(3) . ?
O23 K4 2.722(3) . ?
C21 C22 1.544(5) . ?
C21 K4 3.512(3) . ?
C22 K4 3.483(3) . ?
C23 C28 1.411(5) . ?
C23 C24 1.420(5) . ?
C23 K3 3.430(3) . ?
C24 C25 1.405(5) . ?
C24 C29 1.519(5) . ?
C24 K3 3.499(3) . ?
C25 C26 1.401(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(5) . ?
C27 K3 3.477(4) . ?
C27 H27 0.9500 . ?
C28 C30 1.518(5) . ?
C28 K3 3.425(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N31 C32 1.351(5) . ?
N31 C33 1.440(4) . ?
O31 C31 1.301(4) . ?
O31 K4 2.757(3) 2_564 ?
O32 C31 1.231(5) . ?
O32 K1 2.842(3) 4_453 ?
O33 C32 1.248(4) . ?
O33 K2 2.681(3) 1_554 ?
C31 C32 1.551(5) . ?
C33 C34 1.408(5) . ?
C33 C38 1.416(5) . ?
C34 C35 1.406(5) . ?
C34 C39 1.516(5) . ?
C35 C36 1.404(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(5) . ?
C37 H37 0.9500 . ?
C38 C40 1.516(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
K1 O1WA 2.433(13) . ?
K1 O3 2.836(3) 3_445 ?
K1 O32 2.842(3) 4_556 ?
K1 O22 2.858(3) 3_546 ?
K1 O1W 2.869(4) . ?
K1 O2 3.044(4) 4_454 ?
K1 O3W 3.351(3) 4 ?
K1 C8 3.438(4) 3_445 ?
K1 C7 3.539(5) 3_445 ?
K1 K4 4.2670(15) 3_546 ?
K1 K4 4.4382(14) 4 ?
K1 H1W3 2.32(19) . ?
K1 H1W4 1.9(2) . ?
K2 O33 2.681(3) 1_556 ?
K2 O1 2.750(3) 4_454 ?
K2 O11 2.867(3) 4_454 ?
K2 O2W 2.891(3) . ?
K2 O1W 2.991(4) . ?
K2 O1WA 2.999(13) . ?
K2 Pd1 3.8365(8) 4_454 ?
K2 K3 4.3514(11) . ?
K2 H1W1 3.00(7) . ?
K2 H2W2 2.91(5) . ?
K3 O3W 2.785(3) . ?
K3 O2W 2.807(3) . ?
K3 H3W2 2.70(5) . ?
K4 O31 2.758(3) 2_565 ?
K4 O3 2.762(3) 1_454 ?
K4 O2 2.773(3) 1_454 ?
K4 O3W 2.782(3) . ?
K4 O21 2.817(3) 2_565 ?
K4 C1 3.517(4) 1_454 ?
K4 C2 3.537(4) 1_454 ?
K4 Pd2 3.7715(8) 2_565 ?
O1W H1W1 0.831(15) . ?
O1W H1W2 0.833(14) . ?
O1WA H1W3 0.842(15) . ?
O1WA H1W4 0.842(15) . ?
O2W H2W1 0.839(14) . ?
O2W H2W2 0.836(14) . ?
O3W K1 3.351(3) 4_454 ?
O3W H3W1 0.849(14) . ?
O3W H3W2 0.842(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 O1 81.46(12) . . ?
N1 Pd1 N11 106.92(12) . . ?
O1 Pd1 N11 171.37(12) . . ?
N1 Pd1 O11 171.72(11) . . ?
O1 Pd1 O11 90.32(10) . . ?
N11 Pd1 O11 81.33(11) . . ?
N1 Pd1 K2 124.66(9) . 4 ?
O1 Pd1 K2 43.65(8) . 4 ?
N11 Pd1 K2 128.25(8) . 4 ?
O11 Pd1 K2 47.06(7) . 4 ?
C2 N1 C3 116.6(3) . . ?
C2 N1 Pd1 114.2(2) . . ?
C3 N1 Pd1 129.0(2) . . ?
C1 O1 Pd1 114.0(2) . . ?
C1 O1 K2 140.0(2) . 4 ?
Pd1 O1 K2 105.65(11) . 4 ?
C1 O2 K4 117.4(3) . 1_656 ?
C1 O2 K1 129.2(3) . 4 ?
K4 O2 K1 99.34(11) 1_656 4 ?
C2 O3 K4 118.3(2) . 1_656 ?
C2 O3 K1 139.2(3) . 3 ?
K4 O3 K1 99.32(8) 1_656 3 ?
O2 C1 O1 125.0(4) . . ?
O2 C1 C2 120.3(3) . . ?
O1 C1 C2 114.6(3) . . ?
O2 C1 K4 44.4(2) . 1_656 ?
O1 C1 K4 161.0(3) . 1_656 ?
C2 C1 K4 77.91(19) . 1_656 ?
O3 C2 N1 126.7(4) . . ?
O3 C2 C1 119.7(3) . . ?
N1 C2 C1 113.6(3) . . ?
O3 C2 K4 43.45(19) . 1_656 ?
N1 C2 K4 169.0(3) . 1_656 ?
C1 C2 K4 76.47(19) . 1_656 ?
C4 C3 C8 122.1(4) . . ?
C4 C3 N1 119.5(3) . . ?
C8 C3 N1 118.4(4) . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C9 121.2(3) . . ?
C5 C4 C9 120.9(4) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 121.2(5) . . ?
C6 C7 K1 90.7(3) . 3 ?
C8 C7 K1 74.4(3) . 3 ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
K1 C7 H7 105.1 3 . ?
C7 C8 C3 117.6(5) . . ?
C7 C8 C10 121.5(4) . . ?
C3 C8 C10 120.8(4) . . ?
C7 C8 K1 82.5(3) . 3 ?
C3 C8 K1 86.9(2) . 3 ?
C10 C8 K1 99.2(3) . 3 ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 N11 C13 116.1(3) . . ?
C12 N11 Pd1 113.9(2) . . ?
C13 N11 Pd1 130.0(2) . . ?
C11 O11 Pd1 114.6(2) . . ?
C11 O11 K2 142.2(2) . 4 ?
Pd1 O11 K2 101.55(9) . 4 ?
C11 O12 K2 119.4(2) . . ?
C12 O13 K3 134.5(2) . . ?
C12 O13 K2 119.5(2) . . ?
K3 O13 K2 105.43(9) . . ?
O12 C11 O11 124.6(3) . . ?
O12 C11 C12 119.3(3) . . ?
O11 C11 C12 116.1(3) . . ?
O13 C12 N11 127.0(3) . . ?
O13 C12 C11 119.6(3) . . ?
N11 C12 C11 113.4(3) . . ?
C14 C13 C18 121.7(3) . . ?
C14 C13 N11 119.2(3) . . ?
C18 C13 N11 119.1(3) . . ?
C14 C13 K3 82.4(2) . . ?
C18 C13 K3 78.2(2) . . ?
N11 C13 K3 108.3(2) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C19 120.6(3) . . ?
C13 C14 C19 121.2(3) . . ?
C15 C14 K3 83.8(2) . . ?
C13 C14 K3 73.6(2) . . ?
C19 C14 K3 110.0(2) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 K3 83.8(2) . . ?
C18 C17 K3 72.8(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
K3 C17 H17 114.1 . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C20 121.3(3) . . ?
C13 C18 C20 120.2(3) . . ?
C17 C18 K3 83.5(2) . . ?
C13 C18 K3 77.3(2) . . ?
C20 C18 K3 105.8(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O31 Pd2 N31 81.69(11) . . ?
O31 Pd2 N21 170.14(11) . . ?
N31 Pd2 N21 107.78(11) . . ?
O31 Pd2 O21 89.55(10) . . ?
N31 Pd2 O21 170.26(11) . . ?
N21 Pd2 O21 81.19(11) . . ?
O31 Pd2 K4 45.41(7) . 2_564 ?
N31 Pd2 K4 123.11(8) . 2_564 ?
N21 Pd2 K4 126.65(8) . 2_564 ?
O21 Pd2 K4 47.22(7) . 2_564 ?
C22 N21 C23 114.4(3) . . ?
C22 N21 Pd2 113.9(2) . . ?
C23 N21 Pd2 131.6(2) . . ?
C21 O21 Pd2 114.3(2) . . ?
C21 O21 K4 137.9(2) . 2_564 ?
Pd2 O21 K4 100.68(10) . 2_564 ?
C21 O22 K4 113.2(2) . . ?
C21 O22 K1 125.5(2) . 3_454 ?
K4 O22 K1 97.11(8) . 3_454 ?
C22 O23 K3 138.5(2) . . ?
C22 O23 K4 117.5(2) . . ?
K3 O23 K4 102.85(9) . . ?
O22 C21 O21 124.1(3) . . ?
O22 C21 C22 120.0(3) . . ?
O21 C21 C22 115.8(3) . . ?
O22 C21 K4 47.88(17) . . ?
O21 C21 K4 156.7(2) . . ?
C22 C21 K4 76.19(18) . . ?
O23 C22 N21 126.6(3) . . ?
O23 C22 C21 119.6(3) . . ?
N21 C22 C21 113.8(3) . . ?
O23 C22 K4 43.91(16) . . ?
N21 C22 K4 160.1(2) . . ?
C21 C22 K4 78.30(18) . . ?
C28 C23 C24 121.8(3) . . ?
C28 C23 N21 119.3(3) . . ?
C24 C23 N21 118.8(3) . . ?
C28 C23 K3 77.91(19) . . ?
C24 C23 K3 80.93(19) . . ?
N21 C23 K3 108.5(2) . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 C29 120.7(3) . . ?
C23 C24 C29 121.4(3) . . ?
C25 C24 K3 81.1(2) . . ?
C23 C24 K3 75.46(19) . . ?
C29 C24 K3 110.8(2) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 K3 81.7(2) . . ?
C28 C27 K3 76.2(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
K3 C27 H27 112.9 . . ?
C27 C28 C23 118.3(3) . . ?
C27 C28 C30 122.0(3) . . ?
C23 C28 C30 119.7(3) . . ?
C27 C28 K3 80.4(2) . . ?
C23 C28 K3 78.32(19) . . ?
C30 C28 K3 108.1(2) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 N31 C33 118.1(3) . . ?
C32 N31 Pd2 114.0(2) . . ?
C33 N31 Pd2 127.7(2) . . ?
C31 O31 Pd2 114.7(2) . . ?
C31 O31 K4 138.7(2) . 2_564 ?
Pd2 O31 K4 103.09(10) . 2_564 ?
C31 O32 K1 128.8(2) . 4_453 ?
C32 O33 K2 169.2(2) . 1_554 ?
O32 C31 O31 124.2(3) . . ?
O32 C31 C32 120.0(3) . . ?
O31 C31 C32 115.7(3) . . ?
O33 C32 N31 126.7(3) . . ?
O33 C32 C31 119.9(3) . . ?
N31 C32 C31 113.3(3) . . ?
C34 C33 C38 121.4(3) . . ?
C34 C33 N31 119.1(3) . . ?
C38 C33 N31 119.5(3) . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 C39 120.8(3) . . ?
C33 C34 C39 120.2(3) . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 121.3(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 118.1(3) . . ?
C37 C38 C40 120.7(3) . . ?
C33 C38 C40 121.2(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1WA K1 O3 153.6(3) . 3_445 ?
O1WA K1 O32 77.1(3) . 4_556 ?
O3 K1 O32 106.50(9) 3_445 4_556 ?
O1WA K1 O22 134.4(3) . 3_546 ?
O3 K1 O22 68.47(8) 3_445 3_546 ?
O32 K1 O22 69.68(8) 4_556 3_546 ?
O3 K1 O1W 132.18(11) 3_445 . ?
O32 K1 O1W 75.48(10) 4_556 . ?
O22 K1 O1W 144.03(11) 3_546 . ?
O1WA K1 O2 55.7(3) . 4_454 ?
O3 K1 O2 141.85(9) 3_445 4_454 ?
O32 K1 O2 105.14(9) 4_556 4_454 ?
O22 K1 O2 103.99(8) 3_546 4_454 ?
O1W K1 O2 76.46(10) . 4_454 ?
O1WA K1 O3W 82.1(3) . 4 ?
O3 K1 O3W 122.75(8) 3_445 4 ?
O32 K1 O3W 59.67(7) 4_556 4 ?
O22 K1 O3W 54.46(7) 3_546 4 ?
O1W K1 O3W 99.95(10) . 4 ?
O2 K1 O3W 59.39(8) 4_454 4 ?
O1WA K1 C8 116.4(3) . 3_445 ?
O3 K1 C8 62.46(10) 3_445 3_445 ?
O32 K1 C8 166.40(11) 4_556 3_445 ?
O22 K1 C8 97.87(11) 3_546 3_445 ?
O1W K1 C8 117.59(12) . 3_445 ?
O2 K1 C8 82.73(10) 4_454 3_445 ?
O3W K1 C8 118.11(9) 4 3_445 ?
O1WA K1 C7 93.8(3) . 3_445 ?
O3 K1 C7 84.81(10) 3_445 3_445 ?
O32 K1 C7 168.45(10) 4_556 3_445 ?
O22 K1 C7 113.70(13) 3_546 3_445 ?
O1W K1 C7 98.85(14) . 3_445 ?
O2 K1 C7 63.48(10) 4_454 3_445 ?
O3W K1 C7 112.45(11) 4 3_445 ?
C8 K1 C7 23.11(12) 3_445 3_445 ?
O1WA K1 K4 144.5(3) . 3_546 ?
O3 K1 K4 39.70(6) 3_445 3_546 ?
O32 K1 K4 69.50(6) 4_556 3_546 ?
O22 K1 K4 41.24(5) 3_546 3_546 ?
O1W K1 K4 130.89(9) . 3_546 ?
O2 K1 K4 145.14(6) 4_454 3_546 ?
O3W K1 K4 91.11(5) 4 3_546 ?
C8 K1 K4 97.63(8) 3_445 3_546 ?
C7 K1 K4 120.71(9) 3_445 3_546 ?
O1WA K1 K4 88.9(3) . 4 ?
O3 K1 K4 115.69(6) 3_445 4 ?
O32 K1 K4 98.44(6) 4_556 4 ?
O22 K1 K4 66.73(6) 3_546 4 ?
O1W K1 K4 111.02(9) . 4 ?
O2 K1 K4 38.07(6) 4_454 4 ?
O3W K1 K4 38.79(5) 4 4 ?
C8 K1 K4 80.81(7) 3_445 4 ?
C7 K1 K4 73.94(10) 3_445 4 ?
K4 K1 K4 107.31(2) 3_546 4 ?
O1WA K1 H1W3 20.2(4) . . ?
O3 K1 H1W3 170(5) 3_445 . ?
O32 K1 H1W3 67(5) 4_556 . ?
O22 K1 H1W3 114.6(11) 3_546 . ?
O2 K1 H1W3 48(5) 4_454 . ?
O3W K1 H1W3 61.9(7) 4 . ?
C8 K1 H1W3 125(5) 3_445 . ?
C7 K1 H1W3 102(5) 3_445 . ?
K4 K1 H1W3 136(4) 3_546 . ?
K4 K1 H1W3 74(4) 4 . ?
O1WA K1 H1W4 18(3) . . ?
O3 K1 H1W4 137(3) 3_445 . ?
O32 K1 H1W4 73(6) 4_556 . ?
O22 K1 H1W4 141(5) 3_546 . ?
O2 K1 H1W4 73(3) 4_454 . ?
O3W K1 H1W4 95(4) 4 . ?
C8 K1 H1W4 120(6) 3_445 . ?
C7 K1 H1W4 100(6) 3_445 . ?
K4 K1 H1W4 132(5) 3_546 . ?
K4 K1 H1W4 107(3) 4 . ?
H1W3 K1 H1W4 35(3) . . ?
O33 K2 O1 143.42(10) 1_556 4_454 ?
O33 K2 O13 93.78(8) 1_556 . ?
O1 K2 O13 122.51(9) 4_454 . ?
O33 K2 O12 94.75(8) 1_556 . ?
O1 K2 O12 99.80(8) 4_454 . ?
O13 K2 O12 59.55(7) . . ?
O33 K2 O11 105.69(8) 1_556 4_454 ?
O1 K2 O11 61.85(8) 4_454 4_454 ?
O13 K2 O11 120.49(8) . 4_454 ?
O12 K2 O11 159.37(8) . 4_454 ?
O33 K2 O2W 69.09(8) 1_556 . ?
O1 K2 O2W 124.24(8) 4_454 . ?
O13 K2 O2W 70.14(7) . . ?
O12 K2 O2W 125.95(8) . . ?
O11 K2 O2W 66.09(7) 4_454 . ?
O33 K2 O1W 74.86(10) 1_556 . ?
O1 K2 O1W 81.70(10) 4_454 . ?
O13 K2 O1W 121.09(10) . . ?
O12 K2 O1W 64.05(9) . . ?
O11 K2 O1W 118.22(10) 4_454 . ?
O2W K2 O1W 143.04(10) . . ?
O33 K2 O1WA 95.9(3) 1_556 . ?
O1 K2 O1WA 64.7(3) 4_454 . ?
O13 K2 O1WA 118.1(3) . . ?
O12 K2 O1WA 58.8(3) . . ?
O11 K2 O1WA 115.0(3) 4_454 . ?
O2W K2 O1WA 164.0(3) . . ?
O33 K2 Pd1 131.06(6) 1_556 4_454 ?
O1 K2 Pd1 30.70(6) 4_454 4_454 ?
O13 K2 Pd1 124.70(6) . 4_454 ?
O12 K2 Pd1 129.12(6) . 4_454 ?
O11 K2 Pd1 31.38(5) 4_454 4_454 ?
O2W K2 Pd1 94.66(5) . 4_454 ?
O1W K2 Pd1 103.06(8) . 4_454 ?
O1WA K2 Pd1 91.1(3) . 4_454 ?
O33 K2 K3 94.80(6) 1_556 . ?
O1 K2 K3 116.65(7) 4_454 . ?
O13 K2 K3 36.41(5) . . ?
O12 K2 K3 95.79(6) . . ?
O11 K2 K3 85.48(6) 4_454 . ?
O2W K2 K3 39.49(5) . . ?
O1W K2 K3 155.77(8) . . ?
O1WA K2 K3 153.1(2) . . ?
Pd1 K2 K3 100.21(2) 4_454 . ?
O33 K2 H1W1 77.2(11) 1_556 . ?
O1 K2 H1W1 87.8(11) 4_454 . ?
O13 K2 H1W1 105.4(4) . . ?
O12 K2 H1W1 48.2(4) . . ?
O11 K2 H1W1 133.4(6) 4_454 . ?
O2W K2 H1W1 145.4(11) . . ?
O1W K2 H1W1 15.9(3) . . ?
Pd1 K2 H1W1 113.8(9) 4_454 . ?
K3 K2 H1W1 141.1(5) . . ?
O33 K2 H2W2 52.6(3) 1_556 . ?
O1 K2 H2W2 135.5(6) 4_454 . ?
O13 K2 H2W2 75.4(8) . . ?
O12 K2 H2W2 122.6(8) . . ?
O11 K2 H2W2 74.0(7) 4_454 . ?
O2W K2 H2W2 16.6(3) . . ?
O1W K2 H2W2 126.7(4) . . ?
O1WA K2 H2W2 147.8(4) . . ?
Pd1 K2 H2W2 104.8(6) 4_454 . ?
K3 K2 H2W2 51.6(6) . . ?
H1W1 K2 H2W2 129.4(12) . . ?
O23 K3 O13 170.56(9) . . ?
O23 K3 O3W 79.10(8) . . ?
O13 K3 O3W 106.15(9) . . ?
O23 K3 O2W 116.39(8) . . ?
O13 K3 O2W 73.00(8) . . ?
O3W K3 O2W 60.55(8) . . ?
O23 K3 C13 119.22(9) . . ?
O13 K3 C13 53.06(8) . . ?
O3W K3 C13 96.38(9) . . ?
O2W K3 C13 112.66(8) . . ?
O23 K3 C18 101.94(9) . . ?
O13 K3 C18 68.95(8) . . ?
O3W K3 C18 111.40(9) . . ?
O2W K3 C18 136.55(9) . . ?
C13 K3 C18 24.43(8) . . ?
O23 K3 C28 66.55(8) . . ?
O13 K3 C28 109.25(9) . . ?
O3W K3 C28 144.29(9) . . ?
O2W K3 C28 126.78(8) . . ?
C13 K3 C28 108.40(9) . . ?
C18 K3 C28 85.92(9) . . ?
O23 K3 C23 50.85(8) . . ?
O13 K3 C23 127.93(8) . . ?
O3W K3 C23 122.22(8) . . ?
O2W K3 C23 113.54(8) . . ?
C13 K3 C23 130.11(8) . . ?
C18 K3 C23 106.14(8) . . ?
C28 K3 C23 23.76(8) . . ?
O23 K3 C14 111.06(8) . . ?
O13 K3 C14 64.23(8) . . ?
O3W K3 C14 72.54(9) . . ?
O2W K3 C14 101.51(8) . . ?
C13 K3 C14 23.95(8) . . ?
C18 K3 C14 42.55(8) . . ?
C28 K3 C14 128.13(8) . . ?
C23 K3 C14 144.83(8) . . ?
O23 K3 C27 89.30(8) . . ?
O13 K3 C27 87.64(9) . . ?
O3W K3 C27 160.53(9) . . ?
O2W K3 C27 112.70(8) . . ?
C13 K3 C27 102.94(9) . . ?
C18 K3 C27 86.14(9) . . ?
C28 K3 C27 23.43(8) . . ?
C23 K3 C27 40.92(8) . . ?
C14 K3 C27 126.64(9) . . ?
O23 K3 C17 79.27(9) . . ?
O13 K3 C17 91.94(8) . . ?
O3W K3 C17 100.54(9) . . ?
O2W K3 C17 149.46(8) . . ?
C13 K3 C17 41.55(9) . . ?
C18 K3 C17 23.64(8) . . ?
C28 K3 C17 82.95(9) . . ?
C23 K3 C17 96.74(8) . . ?
C14 K3 C17 48.10(9) . . ?
C27 K3 C17 92.48(9) . . ?
O23 K3 C24 61.64(8) . . ?
O13 K3 C24 121.47(8) . . ?
O3W K3 C24 112.82(9) . . ?
O2W K3 C24 89.97(8) . . ?
C13 K3 C24 149.59(8) . . ?
C18 K3 C24 127.73(8) . . ?
C28 K3 C24 41.84(8) . . ?
C23 K3 C24 23.62(8) . . ?
C14 K3 C24 168.44(8) . . ?
C27 K3 C24 47.73(8) . . ?
C17 K3 C24 120.35(9) . . ?
O23 K3 H3W2 89.9(9) . . ?
O13 K3 H3W2 97.1(9) . . ?
O3W K3 H3W2 17.6(3) . . ?
O2W K3 H3W2 43.0(3) . . ?
C13 K3 H3W2 103.3(10) . . ?
C18 K3 H3W2 122.9(8) . . ?
C28 K3 H3W2 147.0(10) . . ?
C23 K3 H3W2 123.2(11) . . ?
C14 K3 H3W2 80.9(9) . . ?
C27 K3 H3W2 150.3(7) . . ?
C17 K3 H3W2 116.5(5) . . ?
C24 K3 H3W2 107.2(10) . . ?
O23 K4 O31 120.73(8) . 2_565 ?
O23 K4 O3 104.81(9) . 1_454 ?
O31 K4 O3 96.38(8) 2_565 1_454 ?
O23 K4 O2 94.00(10) . 1_454 ?
O31 K4 O2 143.47(10) 2_565 1_454 ?
O3 K4 O2 61.20(8) 1_454 1_454 ?
O23 K4 O3W 78.38(8) . . ?
O31 K4 O3W 124.50(8) 2_565 . ?
O3 K4 O3W 131.01(8) 1_454 . ?
O2 K4 O3W 69.81(9) 1_454 . ?
O23 K4 O21 134.60(8) . 2_565 ?
O31 K4 O21 61.76(7) 2_565 2_565 ?
O3 K4 O21 120.32(8) 1_454 2_565 ?
O2 K4 O21 102.94(10) 1_454 2_565 ?
O3W K4 O21 68.98(8) . 2_565 ?
O23 K4 O22 60.09(7) . . ?
O31 K4 O22 77.79(7) 2_565 . ?
O3 K4 O22 69.81(8) 1_454 . ?
O2 K4 O22 115.23(10) 1_454 . ?
O3W K4 O22 138.15(8) . . ?
O21 K4 O22 138.66(8) 2_565 . ?
O23 K4 C22 18.62(8) . . ?
O31 K4 C22 114.38(8) 2_565 . ?
O3 K4 C22 88.89(8) 1_454 . ?
O2 K4 C22 94.84(10) 1_454 . ?
O3W K4 C22 96.09(8) . . ?
O21 K4 C22 150.45(8) 2_565 . ?
O22 K4 C22 43.44(7) . . ?
O23 K4 C21 43.47(8) . . ?
O31 K4 C21 95.78(8) 2_565 . ?
O3 K4 C21 73.02(8) 1_454 . ?
O2 K4 C21 103.43(10) 1_454 . ?
O3W K4 C21 121.58(8) . . ?
O21 K4 C21 153.61(8) 2_565 . ?
O22 K4 C21 18.89(8) . . ?
C22 K4 C21 25.50(8) . . ?
O23 K4 C1 93.62(9) . 1_454 ?
O31 K4 C1 135.27(9) 2_565 1_454 ?
O3 K4 C1 43.85(9) 1_454 1_454 ?
O2 K4 C1 18.16(10) 1_454 1_454 ?
O3W K4 C1 87.43(9) . 1_454 ?
O21 K4 C1 114.83(10) 2_565 1_454 ?
O22 K4 C1 99.36(10) . 1_454 ?
C22 K4 C1 88.73(10) . 1_454 ?
C21 K4 C1 90.67(10) . 1_454 ?
O23 K4 C2 99.77(9) . 1_454 ?
O31 K4 C2 113.46(8) 2_565 1_454 ?
O3 K4 C2 18.28(8) 1_454 1_454 ?
O2 K4 C2 43.29(9) 1_454 1_454 ?
O3W K4 C2 113.01(9) . 1_454 ?
O21 K4 C2 121.41(9) 2_565 1_454 ?
O22 K4 C2 81.04(9) . 1_454 ?
C22 K4 C2 87.63(9) . 1_454 ?
C21 K4 C2 78.81(9) . 1_454 ?
C1 K4 C2 25.63(9) 1_454 1_454 ?
O23 K4 Pd2 127.15(6) . 2_565 ?
O31 K4 Pd2 31.50(5) 2_565 2_565 ?
O3 K4 Pd2 118.15(6) 1_454 2_565 ?
O2 K4 Pd2 132.45(9) 1_454 2_565 ?
O3W K4 Pd2 93.83(6) . 2_565 ?
O21 K4 Pd2 32.10(5) 2_565 2_565 ?
O22 K4 Pd2 106.58(6) . 2_565 ?
C22 K4 Pd2 131.98(6) . 2_565 ?
C21 K4 Pd2 122.40(6) . 2_565 ?
C1 K4 Pd2 138.66(8) 1_454 2_565 ?
C2 K4 Pd2 130.25(6) 1_454 2_565 ?
K1 O1W K2 130.30(15) . . ?
K1 O1W H1W1 105(5) . . ?
K2 O1W H1W1 83(5) . . ?
K1 O1W H1W2 116(5) . . ?
K2 O1W H1W2 106(5) . . ?
H1W1 O1W H1W2 111(4) . . ?
K1 O1WA K2 156.3(5) . . ?
K1 O1WA H1W3 72(10) . . ?
K2 O1WA H1W3 121(10) . . ?
K1 O1WA H1W4 45(10) . . ?
K2 O1WA H1W4 133(10) . . ?
H1W3 O1WA H1W4 104(4) . . ?
K3 O2W K2 99.57(8) . . ?
K3 O2W H2W1 126(3) . . ?
K2 O2W H2W1 96(3) . . ?
K3 O2W H2W2 131(3) . . ?
K2 O2W H2W2 83(3) . . ?
H2W1 O2W H2W2 102(3) . . ?
K4 O3W K3 98.60(9) . . ?
K4 O3W K1 92.22(8) . 4_454 ?
K3 O3W K1 148.52(10) . 4_454 ?
K4 O3W H3W1 107(3) . . ?
K3 O3W H3W1 143(3) . . ?
K1 O3W H3W1 59(3) 4_454 . ?
K4 O3W H3W2 135(3) . . ?
K3 O3W H3W2 75(3) . . ?
K1 O3W H3W2 76(3) 4_454 . ?
H3W1 O3W H3W2 103(3) . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 992678'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H42 N4 O15 Pd2 Rb4'
_chemical_formula_sum            'C40 H42 N4 O15 Pd2 Rb4'
_chemical_formula_weight         1373.45

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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.4305(10)
_cell_length_b                   25.1810(19)
_cell_length_c                   14.1936(7)
_cell_angle_alpha                90
_cell_angle_beta                 124.878(2)
_cell_angle_gamma                90
_cell_volume                     4817.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9037
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      27.01

_exptl_crystal_description       PRISM
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.830
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.595
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.0104
_exptl_absorpt_correction_T_max  0.0285
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76964
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10045
_reflns_number_gt                9770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1685P)²+8.7702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.139(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10045
_refine_ls_number_parameters     587
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.34651(5) 0.37753(3) 1.37934(6) 0.0385(2) Uani 1 1 d . . . . .
Pd2 Pd -0.16619(5) 0.38258(3) 0.40307(6) 0.0375(2) Uani 1 1 d . . . . .
C1 C 0.5294(9) 0.4107(6) 1.5781(12) 0.051(3) Uani 1 1 d . . . . .
C2 C 0.5004(8) 0.4546(5) 1.4864(10) 0.043(2) Uani 1 1 d . . . . .
O1 O 0.4726(8) 0.3685(4) 1.5380(8) 0.055(2) Uani 1 1 d . . . . .
O2 O 0.5977(7) 0.4161(5) 1.6765(8) 0.063(3) Uani 1 1 d . . . . .
O3 O 0.5568(8) 0.4935(4) 1.5119(9) 0.058(2) Uani 1 1 d . . . . .
N1 N 0.4163(8) 0.4442(4) 1.3843(9) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.3901(9) 0.4803(5) 1.2919(10) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.3285(11) 0.5231(5) 1.2663(10) 0.052(3) Uani 1 1 d . . . . .
C5 C 0.3056(15) 0.5565(7) 1.1771(16) 0.074(5) Uani 1 1 d . . . . .
H5 H 0.2659 0.5862 1.1598 0.089 Uiso 1 1 calc R U . . .
C6 C 0.3441(18) 0.5443(10) 1.1127(13) 0.090(7) Uani 1 1 d . . . . .
H6 H 0.3247 0.5645 1.0483 0.108 Uiso 1 1 calc R U . . .
C7 C 0.4057(15) 0.5057(9) 1.1414(13) 0.074(5) Uani 1 1 d . . . . .
H7 H 0.4199 0.4947 1.0860 0.089 Uiso 1 1 calc R U . . .
C8 C 0.4325(11) 0.4713(7) 1.2308(13) 0.061(4) Uani 1 1 d . . . . .
C9 C 0.5044(13) 0.4272(8) 1.2608(17) 0.075(5) Uani 1 1 d . . . . .
H9A H 0.4689 0.3958 1.2194 0.113 Uiso 1 1 calc R U . . .
H9B H 0.5417 0.4204 1.3418 0.113 Uiso 1 1 calc R U . . .
H9C H 0.5489 0.4372 1.2404 0.113 Uiso 1 1 calc R U . . .
C10 C 0.2892(13) 0.5351(7) 1.3376(14) 0.068(4) Uani 1 1 d . . . . .
H10A H 0.2474 0.5659 1.3074 0.103 Uiso 1 1 calc R U . . .
H10B H 0.3437 0.5416 1.4156 0.103 Uiso 1 1 calc R U . . .
H10C H 0.2514 0.5053 1.3350 0.103 Uiso 1 1 calc R U . . .
C11 C 0.2133(9) 0.2922(5) 1.3068(10) 0.045(2) Uani 1 1 d . . . . .
C12 C 0.1606(8) 0.3326(4) 1.2059(9) 0.040(2) Uani 1 1 d . . . . .
O11 O 0.2958(7) 0.3070(4) 1.3963(8) 0.051(2) Uani 1 1 d . . . . .
O12 O 0.1722(7) 0.2501(4) 1.2971(8) 0.061(3) Uani 1 1 d . . . . .
O13 O 0.0802(7) 0.3201(4) 1.1155(8) 0.058(2) Uani 1 1 d . . . . .
N11 N 0.2122(8) 0.3770(4) 1.2273(9) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.1612(9) 0.4177(4) 1.1429(10) 0.042(2) Uani 1 1 d . . . . .
C14 C 0.1805(9) 0.4215(4) 1.0562(10) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.1291(11) 0.4634(6) 0.9716(12) 0.053(3) Uani 1 1 d . . . . .
H15 H 0.1473 0.4708 0.9182 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0673(13) 0.4954(6) 0.9741(15) 0.063(4) Uani 1 1 d . . . . .
H16 H 0.0358 0.5220 0.9191 0.076 Uiso 1 1 calc R U . . .
C17 C 0.0475(11) 0.4904(6) 1.0586(13) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.0032 0.5136 1.0579 0.067 Uiso 1 1 calc R U . . .
C18 C 0.0933(9) 0.4515(6) 1.1419(11) 0.049(3) Uani 1 1 d . . . . .
C19 C 0.0701(13) 0.4433(7) 1.2297(14) 0.060(3) Uani 1 1 d . . . . .
H19A H 0.1098 0.4669 1.2932 0.091 Uiso 1 1 calc R U . . .
H19B H 0.0846 0.4072 1.2565 0.091 Uiso 1 1 calc R U . . .
H19C H 0.0011 0.4504 1.1951 0.091 Uiso 1 1 calc R U . . .
C20 C 0.2479(13) 0.3835(6) 1.0526(15) 0.058(3) Uani 1 1 d . . . . .
H20A H 0.3139 0.3979 1.0950 0.088 Uiso 1 1 calc R U . . .
H20B H 0.2253 0.3778 0.9744 0.088 Uiso 1 1 calc R U . . .
H20C H 0.2482 0.3504 1.0863 0.088 Uiso 1 1 calc R U . . .
C21 C -0.2097(9) 0.4604(5) 0.5105(11) 0.044(2) Uani 1 1 d . . . . .
C22 C -0.1615(9) 0.4149(5) 0.5981(10) 0.043(2) Uani 1 1 d . . . . .
O21 O -0.2263(7) 0.4514(4) 0.4123(8) 0.0492(19) Uani 1 1 d . . . . .
O22 O -0.2352(9) 0.5012(4) 0.5342(9) 0.057(2) Uani 1 1 d . . . . .
O23 O -0.1469(8) 0.4191(4) 0.6940(8) 0.058(2) Uani 1 1 d . . . . .
N21 N -0.1362(8) 0.3732(4) 0.5621(9) 0.0401(19) Uani 1 1 d . . . . .
C23 C -0.0977(7) 0.3282(4) 0.6376(8) 0.0364(19) Uani 1 1 d . . . . .
C24 C 0.0054(8) 0.3210(4) 0.7130(9) 0.041(2) Uani 1 1 d . . . . .
C25 C 0.0415(9) 0.2791(6) 0.7897(11) 0.052(3) Uani 1 1 d . . . . .
H25 H 0.1128 0.2714 0.8352 0.062 Uiso 1 1 calc R U . . .
C26 C -0.0206(11) 0.2441(5) 0.7933(12) 0.057(3) Uani 1 1 d . . . . .
H26 H 0.0066 0.2127 0.8429 0.068 Uiso 1 1 calc R U . . .
C27 C -0.1255(11) 0.2512(6) 0.7175(13) 0.056(3) Uani 1 1 d . . . . .
H27 H -0.1679 0.2271 0.7186 0.067 Uiso 1 1 calc R U . . .
C28 C -0.1644(9) 0.2941(5) 0.6416(10) 0.045(2) Uani 1 1 d . . . . .
C29 C -0.2742(10) 0.3025(8) 0.5664(13) 0.065(4) Uani 1 1 d . . . . .
H29A H -0.3022 0.2825 0.4969 0.097 Uiso 1 1 calc R U . . .
H29B H -0.2880 0.3396 0.5482 0.097 Uiso 1 1 calc R U . . .
H29C H -0.3027 0.2910 0.6060 0.097 Uiso 1 1 calc R U . . .
C30 C 0.0745(10) 0.3601(6) 0.7139(12) 0.055(3) Uani 1 1 d . . . . .
H30A H 0.0910 0.3483 0.6624 0.083 Uiso 1 1 calc R U . . .
H30B H 0.1339 0.3628 0.7902 0.083 Uiso 1 1 calc R U . . .
H30C H 0.0429 0.3942 0.6896 0.083 Uiso 1 1 calc R U . . .
C31 C -0.1961(11) 0.3651(5) 0.1903(11) 0.047(2) Uani 1 1 d . . . . .
C32 C -0.1300(9) 0.3181(4) 0.2668(10) 0.042(2) Uani 1 1 d . . . . .
O31 O -0.2118(8) 0.4009(3) 0.2432(8) 0.053(2) Uani 1 1 d . . . . .
O32 O -0.2301(10) 0.3662(4) 0.0873(9) 0.061(3) Uani 1 1 d . . . . .
O33 O -0.1047(8) 0.2836(5) 0.2250(8) 0.064(3) Uani 1 1 d . . . . .
N31 N -0.1085(7) 0.3202(4) 0.3713(8) 0.0380(18) Uani 1 1 d . . . . .
C33 C -0.0400(8) 0.2804(5) 0.4519(10) 0.043(2) Uani 1 1 d . . . . .
C34 C -0.0784(9) 0.2358(5) 0.4742(11) 0.046(2) Uani 1 1 d . . . . .
C35 C -0.0084(13) 0.2005(7) 0.5613(14) 0.067(4) Uani 1 1 d . . . . .
H35 H -0.0305 0.1739 0.5870 0.080 Uiso 1 1 calc R U . . .
C36 C 0.0873(14) 0.2044(8) 0.6066(15) 0.077(5) Uani 1 1 d . . . . .
H36 H 0.1297 0.1770 0.6522 0.092 Uiso 1 1 calc R U . . .
C37 C 0.1279(11) 0.2518(8) 0.5857(15) 0.072(4) Uani 1 1 d . . . . .
H37 H 0.1958 0.2581 0.6280 0.086 Uiso 1 1 calc R U . . .
C38 C 0.0624(10) 0.2859(6) 0.5024(12) 0.056(3) Uani 1 1 d . . . . .
C39 C 0.1018(12) 0.3314(7) 0.4673(17) 0.069(4) Uani 1 1 d . . . . .
H39A H 0.1728 0.3293 0.5110 0.104 Uiso 1 1 calc R U . . .
H39B H 0.0828 0.3648 0.4820 0.104 Uiso 1 1 calc R U . . .
H39C H 0.0745 0.3286 0.3870 0.104 Uiso 1 1 calc R U . . .
C40 C -0.1858(11) 0.2287(6) 0.4154(14) 0.064(3) Uani 1 1 d . . . . .
H40A H -0.2202 0.2576 0.3630 0.096 Uiso 1 1 calc R U . . .
H40B H -0.2013 0.2281 0.4711 0.096 Uiso 1 1 calc R U . . .
H40C H -0.2059 0.1959 0.3737 0.096 Uiso 1 1 calc R U . . .
Rb1 Rb 0.09433(13) 0.07439(6) 1.38998(15) 0.0644(3) Uani 1 1 d . U . . .
Rb2 Rb -0.03049(15) 0.23304(8) 1.11453(17) 0.0783(5) Uani 1 1 d . U . . .
Rb3 Rb -0.04882(11) 0.36507(7) 0.90115(12) 0.0607(4) Uani 1 1 d . U . . .
Rb4 Rb -0.25750(17) 0.49160(9) 0.72073(19) 0.0852(5) Uani 1 1 d . U . . .
O1W O 0.014(2) 0.1833(8) 1.323(2) 0.136(9) Uani 1 1 d . U . . .
O2W O -0.1733(9) 0.3152(4) 0.9626(9) 0.0597(19) Uani 1 1 d . U . . .
O3W O -0.1886(11) 0.4254(5) 0.9178(13) 0.073(3) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.012(11) . ?
Pd1 N11 2.020(11) . ?
Pd1 O1 2.020(10) . ?
Pd1 O11 2.035(9) . ?
Pd1 Rb2 3.907(2) 4 ?
Pd2 O31 1.995(9) . ?
Pd2 N31 2.015(9) . ?
Pd2 N21 2.030(10) . ?
Pd2 O21 2.035(9) . ?
Pd2 Rb4 3.814(2) 2_564 ?
C1 O2 1.199(18) . ?
C1 O1 1.311(17) . ?
C1 C2 1.559(17) . ?
C1 Rb4 3.522(13) 1_656 ?
C2 O3 1.252(15) . ?
C2 N1 1.337(16) . ?
C2 Rb4 3.553(11) 1_656 ?
O1 Rb2 2.789(9) 4 ?
O2 Rb4 2.822(11) 1_656 ?
O2 Rb1 3.071(12) 4 ?
O3 Rb4 2.785(10) 1_656 ?
O3 Rb1 2.957(10) 3 ?
N1 C3 1.444(15) . ?
C3 C4 1.377(19) . ?
C3 C8 1.408(16) . ?
C3 Rb1 3.669(11) 3 ?
C4 C5 1.381(19) . ?
C4 C10 1.51(2) . ?
C5 C6 1.41(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.29(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.38(2) . ?
C7 Rb1 3.541(16) 3 ?
C7 H7 0.9800 . ?
C8 C9 1.49(3) . ?
C8 Rb1 3.469(15) 3 ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O12 1.220(16) . ?
C11 O11 1.273(16) . ?
C11 C12 1.555(15) . ?
C11 Rb2 3.634(12) . ?
C12 O13 1.246(15) . ?
C12 N11 1.330(15) . ?
C12 Rb2 3.629(11) . ?
O11 Rb2 2.940(9) 4 ?
O12 Rb2 2.850(9) . ?
O13 Rb3 2.767(9) . ?
O13 Rb2 2.843(10) . ?
N11 C13 1.427(15) . ?
C13 C18 1.396(18) . ?
C13 C14 1.440(16) . ?
C13 Rb3 3.449(11) . ?
C14 C15 1.452(18) . ?
C14 C20 1.49(2) . ?
C14 Rb3 3.402(11) . ?
C15 C16 1.31(2) . ?
C15 Rb3 3.511(14) . ?
C15 H15 0.9800 . ?
C16 C17 1.42(2) . ?
C16 Rb3 3.637(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.38(2) . ?
C17 Rb3 3.662(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.511(17) . ?
C18 Rb3 3.569(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O22 1.228(15) . ?
C21 O21 1.278(16) . ?
C21 C22 1.536(15) . ?
C21 Rb4 3.580(12) . ?
C22 O23 1.245(15) . ?
C22 N21 1.333(15) . ?
C22 Rb4 3.520(11) . ?
O21 Rb4 2.851(8) 2_564 ?
O22 Rb4 2.883(9) . ?
O22 Rb1 2.978(11) 3_454 ?
O23 Rb4 2.752(9) . ?
O23 Rb3 2.769(9) . ?
N21 C23 1.435(14) . ?
C23 C24 1.404(15) . ?
C23 C28 1.418(16) . ?
C23 Rb3 3.473(10) . ?
C24 C25 1.383(17) . ?
C24 C30 1.497(18) . ?
C24 Rb3 3.447(11) . ?
C25 C26 1.37(2) . ?
C25 Rb3 3.476(14) . ?
C25 H25 0.9800 . ?
C26 C27 1.43(2) . ?
C26 Rb3 3.556(15) . ?
C26 H26 0.9800 . ?
C27 C28 1.396(18) . ?
C27 Rb3 3.585(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.495(17) . ?
C28 Rb3 3.517(13) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O32 1.230(17) . ?
C31 O31 1.292(16) . ?
C31 C32 1.552(17) . ?
C32 O33 1.251(15) . ?
C32 N31 1.313(15) . ?
O31 Rb4 2.778(9) 2_564 ?
O32 Rb1 3.027(12) 4_453 ?
O33 Rb2 2.784(10) 1_554 ?
N31 C33 1.452(14) . ?
C33 C38 1.409(17) . ?
C33 C34 1.410(17) . ?
C34 C35 1.420(19) . ?
C34 C40 1.468(19) . ?
C35 C36 1.32(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.48(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.35(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.53(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Rb1 O1W 2.953(17) . ?
Rb1 O3 2.957(10) 3_445 ?
Rb1 O22 2.978(11) 3_546 ?
Rb1 O32 3.027(12) 4_556 ?
Rb1 O2 3.071(12) 4_454 ?
Rb1 O3W 3.357(14) 4 ?
Rb1 C8 3.469(15) 3_445 ?
Rb1 C7 3.541(16) 3_445 ?
Rb1 C3 3.669(12) 3_445 ?
Rb1 Rb4 4.386(3) 3_546 ?
Rb1 Rb4 4.599(3) 4 ?
Rb1 Rb2 5.127(3) . ?
Rb2 O33 2.784(10) 1_556 ?
Rb2 O1 2.789(9) 4_454 ?
Rb2 O1W 2.89(2) . ?
Rb2 O11 2.940(9) 4_454 ?
Rb2 O2W 2.941(12) . ?
Rb2 Pd1 3.907(2) 4_454 ?
Rb2 Rb3 4.390(3) . ?
Rb3 O3W 2.873(12) . ?
Rb3 O2W 2.926(11) . ?
Rb4 O31 2.778(9) 2_565 ?
Rb4 O3 2.785(10) 1_454 ?
Rb4 O2 2.822(11) 1_454 ?
Rb4 O21 2.851(8) 2_565 ?
Rb4 O3W 2.874(14) . ?
Rb4 C1 3.522(13) 1_454 ?
Rb4 C2 3.553(11) 1_454 ?
Rb4 Pd2 3.814(2) 2_565 ?
O3W Rb1 3.357(14) 4_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N11 107.2(4) . . ?
N1 Pd1 O1 81.6(4) . . ?
N11 Pd1 O1 171.1(4) . . ?
N1 Pd1 O11 171.4(4) . . ?
N11 Pd1 O11 81.4(4) . . ?
O1 Pd1 O11 89.9(4) . . ?
N1 Pd1 Rb2 124.0(3) . 4 ?
N11 Pd1 Rb2 128.6(3) . 4 ?
O1 Pd1 Rb2 42.9(3) . 4 ?
O11 Pd1 Rb2 47.4(3) . 4 ?
O31 Pd2 N31 81.0(4) . . ?
O31 Pd2 N21 170.4(4) . . ?
N31 Pd2 N21 108.2(4) . . ?
O31 Pd2 O21 89.8(3) . . ?
N31 Pd2 O21 170.4(4) . . ?
N21 Pd2 O21 81.1(4) . . ?
O31 Pd2 Rb4 44.7(2) . 2_564 ?
N31 Pd2 Rb4 123.3(3) . 2_564 ?
N21 Pd2 Rb4 127.0(3) . 2_564 ?
O21 Pd2 Rb4 47.1(2) . 2_564 ?
O2 C1 O1 123.9(13) . . ?
O2 C1 C2 121.8(12) . . ?
O1 C1 C2 114.3(11) . . ?
O2 C1 Rb4 45.9(7) . 1_656 ?
O1 C1 Rb4 161.1(9) . 1_656 ?
C2 C1 Rb4 78.4(6) . 1_656 ?
O3 C2 N1 127.0(11) . . ?
O3 C2 C1 119.4(10) . . ?
N1 C2 C1 113.5(10) . . ?
O3 C2 Rb4 43.7(6) . 1_656 ?
N1 C2 Rb4 167.3(8) . 1_656 ?
C1 C2 Rb4 76.2(6) . 1_656 ?
C1 O1 Pd1 114.5(8) . . ?
C1 O1 Rb2 137.8(8) . 4 ?
Pd1 O1 Rb2 107.6(4) . 4 ?
C1 O2 Rb4 116.4(9) . 1_656 ?
C1 O2 Rb1 128.8(10) . 4 ?
Rb4 O2 Rb1 102.5(3) 1_656 4 ?
C2 O3 Rb4 118.2(8) . 1_656 ?
C2 O3 Rb1 137.5(8) . 3 ?
Rb4 O3 Rb1 99.6(3) 1_656 3 ?
C2 N1 C3 116.6(10) . . ?
C2 N1 Pd1 114.6(8) . . ?
C3 N1 Pd1 128.7(8) . . ?
C4 C3 C8 120.7(13) . . ?
C4 C3 N1 121.7(11) . . ?
C8 C3 N1 117.6(12) . . ?
C4 C3 Rb1 88.3(8) . 3 ?
C8 C3 Rb1 70.7(8) . 3 ?
N1 C3 Rb1 109.2(7) . 3 ?
C3 C4 C5 119.5(15) . . ?
C3 C4 C10 120.7(11) . . ?
C5 C4 C10 119.7(15) . . ?
C4 C5 C6 118.3(19) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 121.4(15) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 122.8(18) . . ?
C6 C7 Rb1 91.6(12) . 3 ?
C8 C7 Rb1 75.7(9) . 3 ?
C6 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
Rb1 C7 H7 117.6 3 . ?
C7 C8 C3 117.0(17) . . ?
C7 C8 C9 120.7(16) . . ?
C3 C8 C9 122.2(15) . . ?
C7 C8 Rb1 81.6(9) . 3 ?
C3 C8 Rb1 86.8(8) . 3 ?
C9 C8 Rb1 100.6(9) . 3 ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O12 C11 O11 124.8(11) . . ?
O12 C11 C12 118.9(10) . . ?
O11 C11 C12 116.2(10) . . ?
O12 C11 Rb2 42.2(6) . . ?
O11 C11 Rb2 163.0(9) . . ?
C12 C11 Rb2 77.4(6) . . ?
O13 C12 N11 127.6(11) . . ?
O13 C12 C11 119.1(10) . . ?
N11 C12 C11 113.2(10) . . ?
O13 C12 Rb2 42.8(6) . . ?
N11 C12 Rb2 166.2(8) . . ?
C11 C12 Rb2 77.8(6) . . ?
C11 O11 Pd1 114.3(8) . . ?
C11 O11 Rb2 142.1(7) . 4 ?
Pd1 O11 Rb2 102.0(3) . 4 ?
C11 O12 Rb2 121.1(8) . . ?
C12 O13 Rb3 136.3(8) . . ?
C12 O13 Rb2 119.9(8) . . ?
Rb3 O13 Rb2 103.0(3) . . ?
C12 N11 C13 114.8(10) . . ?
C12 N11 Pd1 114.4(8) . . ?
C13 N11 Pd1 130.6(8) . . ?
C18 C13 N11 121.9(11) . . ?
C18 C13 C14 121.1(11) . . ?
N11 C13 C14 117.0(11) . . ?
C18 C13 Rb3 83.4(7) . . ?
N11 C13 Rb3 109.5(7) . . ?
C14 C13 Rb3 76.1(6) . . ?
C13 C14 C15 116.5(11) . . ?
C13 C14 C20 121.3(11) . . ?
C15 C14 C20 122.2(12) . . ?
C13 C14 Rb3 79.7(6) . . ?
C15 C14 Rb3 82.1(7) . . ?
C20 C14 Rb3 106.3(8) . . ?
C16 C15 C14 121.2(13) . . ?
C16 C15 Rb3 84.9(9) . . ?
C14 C15 Rb3 73.7(7) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
Rb3 C15 H15 119.1 . . ?
C15 C16 C17 121.5(13) . . ?
C15 C16 Rb3 74.1(9) . . ?
C17 C16 Rb3 79.8(9) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
Rb3 C16 H16 117.5 . . ?
C18 C17 C16 120.8(13) . . ?
C18 C17 Rb3 75.2(8) . . ?
C16 C17 Rb3 77.8(9) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
Rb3 C17 H17 118.2 . . ?
C17 C18 C13 118.8(11) . . ?
C17 C18 C19 122.2(13) . . ?
C13 C18 C19 119.0(12) . . ?
C17 C18 Rb3 82.8(8) . . ?
C13 C18 Rb3 73.7(7) . . ?
C19 C18 Rb3 111.8(9) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O22 C21 O21 123.6(11) . . ?
O22 C21 C22 120.1(11) . . ?
O21 C21 C22 116.1(10) . . ?
O22 C21 Rb4 46.8(6) . . ?
O21 C21 Rb4 159.4(8) . . ?
C22 C21 Rb4 75.3(6) . . ?
O23 C22 N21 125.3(11) . . ?
O23 C22 C21 120.7(10) . . ?
N21 C22 C21 114.0(10) . . ?
O23 C22 Rb4 43.4(6) . . ?
N21 C22 Rb4 161.3(8) . . ?
C21 C22 Rb4 79.7(6) . . ?
C21 O21 Pd2 114.4(7) . . ?
C21 O21 Rb4 139.5(7) . 2_564 ?
Pd2 O21 Rb4 101.3(3) . 2_564 ?
C21 O22 Rb4 115.1(8) . . ?
C21 O22 Rb1 131.6(9) . 3_454 ?
Rb4 O22 Rb1 96.9(3) . 3_454 ?
C22 O23 Rb4 118.5(8) . . ?
C22 O23 Rb3 138.7(8) . . ?
Rb4 O23 Rb3 102.1(3) . . ?
C22 N21 C23 115.9(9) . . ?
C22 N21 Pd2 113.8(8) . . ?
C23 N21 Pd2 130.2(7) . . ?
C24 C23 C28 120.9(10) . . ?
C24 C23 N21 119.7(10) . . ?
C28 C23 N21 119.1(9) . . ?
C24 C23 Rb3 77.2(6) . . ?
C28 C23 Rb3 80.0(6) . . ?
N21 C23 Rb3 108.9(6) . . ?
C25 C24 C23 119.1(11) . . ?
C25 C24 C30 120.8(11) . . ?
C23 C24 C30 120.0(11) . . ?
C25 C24 Rb3 79.7(8) . . ?
C23 C24 Rb3 79.3(6) . . ?
C30 C24 Rb3 108.2(8) . . ?
C26 C25 C24 121.7(11) . . ?
C26 C25 Rb3 82.0(9) . . ?
C24 C25 Rb3 77.3(7) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
Rb3 C25 H25 118.9 . . ?
C25 C26 C27 119.7(11) . . ?
C25 C26 Rb3 75.5(8) . . ?
C27 C26 Rb3 79.6(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
Rb3 C26 H26 120.0 . . ?
C28 C27 C26 120.0(11) . . ?
C28 C27 Rb3 75.9(8) . . ?
C26 C27 Rb3 77.3(9) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
Rb3 C27 H27 117.6 . . ?
C27 C28 C23 118.4(11) . . ?
C27 C28 C29 119.6(12) . . ?
C23 C28 C29 122.0(11) . . ?
C27 C28 Rb3 81.4(8) . . ?
C23 C28 Rb3 76.6(7) . . ?
C29 C28 Rb3 112.6(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O32 C31 O31 124.6(13) . . ?
O32 C31 C32 120.7(12) . . ?
O31 C31 C32 114.7(10) . . ?
O33 C32 N31 128.0(11) . . ?
O33 C32 C31 119.1(11) . . ?
N31 C32 C31 112.9(9) . . ?
C31 O31 Pd2 115.5(8) . . ?
C31 O31 Rb4 138.1(7) . 2_564 ?
Pd2 O31 Rb4 104.9(4) . 2_564 ?
C31 O32 Rb1 131.0(10) . 4_453 ?
C32 O33 Rb2 163.1(10) . 1_554 ?
C32 N31 C33 116.8(9) . . ?
C32 N31 Pd2 115.2(7) . . ?
C33 N31 Pd2 127.8(7) . . ?
C38 C33 C34 121.4(12) . . ?
C38 C33 N31 119.6(12) . . ?
C34 C33 N31 118.9(10) . . ?
C33 C34 C35 116.7(13) . . ?
C33 C34 C40 121.0(11) . . ?
C35 C34 C40 122.1(13) . . ?
C36 C35 C34 121.7(16) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.7(14) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 117.5(14) . . ?
C38 C37 H37 121.3 . . ?
C36 C37 H37 121.3 . . ?
C37 C38 C33 120.3(15) . . ?
C37 C38 C39 118.9(14) . . ?
C33 C38 C39 120.8(14) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1W Rb1 O3 128.8(6) . 3_445 ?
O1W Rb1 O22 150.0(7) . 3_546 ?
O3 Rb1 O22 66.5(3) 3_445 3_546 ?
O1W Rb1 O32 81.5(7) . 4_556 ?
O3 Rb1 O32 101.9(3) 3_445 4_556 ?
O22 Rb1 O32 69.3(3) 3_546 4_556 ?
O1W Rb1 O2 82.1(5) . 4_454 ?
O3 Rb1 O2 139.4(3) 3_445 4_454 ?
O22 Rb1 O2 100.7(3) 3_546 4_454 ?
O32 Rb1 O2 109.2(3) 4_556 4_454 ?
O1W Rb1 O3W 106.4(7) . 4 ?
O3 Rb1 O3W 119.7(3) 3_445 4 ?
O22 Rb1 O3W 53.3(3) 3_546 4 ?
O32 Rb1 O3W 60.3(3) 4_556 4 ?
O2 Rb1 O3W 59.9(3) 4_454 4 ?
O1W Rb1 C8 116.8(7) . 3_445 ?
O3 Rb1 C8 61.8(3) 3_445 3_445 ?
O22 Rb1 C8 93.1(4) 3_546 3_445 ?
O32 Rb1 C8 160.4(4) 4_556 3_445 ?
O2 Rb1 C8 81.7(3) 4_454 3_445 ?
O3W Rb1 C8 116.4(3) 4 3_445 ?
O1W Rb1 C7 99.1(7) . 3_445 ?
O3 Rb1 C7 83.7(3) 3_445 3_445 ?
O22 Rb1 C7 109.0(5) 3_546 3_445 ?
O32 Rb1 C7 172.4(4) 4_556 3_445 ?
O2 Rb1 C7 63.6(3) 4_454 3_445 ?
O3W Rb1 C7 112.6(4) 4 3_445 ?
C8 Rb1 C7 22.7(4) 3_445 3_445 ?
O1W Rb1 C3 109.6(7) . 3_445 ?
O3 Rb1 C3 47.6(3) 3_445 3_445 ?
O22 Rb1 C3 99.1(3) 3_546 3_445 ?
O32 Rb1 C3 148.3(3) 4_556 3_445 ?
O2 Rb1 C3 101.8(3) 4_454 3_445 ?
O3W Rb1 C3 136.5(3) 4 3_445 ?
C8 Rb1 C3 22.5(3) 3_445 3_445 ?
C7 Rb1 C3 38.5(3) 3_445 3_445 ?
O1W Rb1 Rb4 131.3(4) . 3_546 ?
O3 Rb1 Rb4 38.75(19) 3_445 3_546 ?
O22 Rb1 Rb4 40.74(17) 3_546 3_546 ?
O32 Rb1 Rb4 65.9(2) 4_556 3_546 ?
O2 Rb1 Rb4 141.34(19) 4_454 3_546 ?
O3W Rb1 Rb4 88.4(2) 4 3_546 ?
C8 Rb1 Rb4 95.2(3) 3_445 3_546 ?
C7 Rb1 Rb4 117.9(3) 3_445 3_546 ?
C3 Rb1 Rb4 85.80(19) 3_445 3_546 ?
O1W Rb1 Rb4 115.9(5) . 4 ?
O3 Rb1 Rb4 114.0(2) 3_445 4 ?
O22 Rb1 Rb4 64.20(17) 3_546 4 ?
O32 Rb1 Rb4 98.8(2) 4_556 4 ?
O2 Rb1 Rb4 36.80(19) 4_454 4 ?
O3W Rb1 Rb4 38.5(2) 4 4 ?
C8 Rb1 Rb4 80.0(2) 3_445 4 ?
C7 Rb1 Rb4 74.1(4) 3_445 4 ?
C3 Rb1 Rb4 102.18(19) 3_445 4 ?
Rb4 Rb1 Rb4 104.58(5) 3_546 4 ?
O1W Rb1 Rb2 28.3(4) . . ?
O3 Rb1 Rb2 148.9(2) 3_445 . ?
O22 Rb1 Rb2 144.6(2) 3_546 . ?
O32 Rb1 Rb2 94.3(2) 4_556 . ?
O2 Rb1 Rb2 54.0(2) 4_454 . ?
O3W Rb1 Rb2 91.3(2) 4 . ?
C8 Rb1 Rb2 105.2(3) 3_445 . ?
C7 Rb1 Rb2 83.1(3) 3_445 . ?
C3 Rb1 Rb2 109.48(19) 3_445 . ?
Rb4 Rb1 Rb2 157.18(5) 3_546 . ?
Rb4 Rb1 Rb2 89.06(5) 4 . ?
O33 Rb2 O1 138.6(4) 1_556 4_454 ?
O33 Rb2 O13 97.5(4) 1_556 . ?
O1 Rb2 O13 123.6(4) 4_454 . ?
O33 Rb2 O12 94.6(4) 1_556 . ?
O1 Rb2 O12 102.7(3) 4_454 . ?
O13 Rb2 O12 57.8(3) . . ?
O33 Rb2 O1W 64.0(5) 1_556 . ?
O1 Rb2 O1W 87.1(5) 4_454 . ?
O13 Rb2 O1W 122.7(7) . . ?
O12 Rb2 O1W 69.7(7) . . ?
O33 Rb2 O11 106.0(3) 1_556 4_454 ?
O1 Rb2 O11 59.9(3) 4_454 4_454 ?
O13 Rb2 O11 120.1(3) . 4_454 ?
O12 Rb2 O11 159.3(3) . 4_454 ?
O1W Rb2 O11 117.1(7) . 4_454 ?
O33 Rb2 O2W 70.6(3) 1_556 . ?
O1 Rb2 O2W 122.9(3) 4_454 . ?
O13 Rb2 O2W 72.6(3) . . ?
O12 Rb2 O2W 126.0(3) . . ?
O1W Rb2 O2W 133.2(5) . . ?
O11 Rb2 O2W 65.3(3) 4_454 . ?
O33 Rb2 C12 92.9(3) 1_556 . ?
O1 Rb2 C12 124.6(3) 4_454 . ?
O13 Rb2 C12 17.3(3) . . ?
O12 Rb2 C12 41.3(3) . . ?
O1W Rb2 C12 105.7(7) . . ?
O11 Rb2 C12 137.2(3) 4_454 . ?
O2W Rb2 C12 86.6(3) . . ?
O33 Rb2 C11 92.3(3) 1_556 . ?
O1 Rb2 C11 114.2(3) 4_454 . ?
O13 Rb2 C11 41.7(3) . . ?
O12 Rb2 C11 16.7(3) . . ?
O1W Rb2 C11 83.2(7) . . ?
O11 Rb2 C11 157.0(3) 4_454 . ?
O2W Rb2 C11 109.7(3) . . ?
C12 Rb2 C11 24.7(2) . . ?
O33 Rb2 Pd1 128.9(3) 1_556 4_454 ?
O1 Rb2 Pd1 29.5(2) 4_454 4_454 ?
O13 Rb2 Pd1 124.8(2) . 4_454 ?
O12 Rb2 Pd1 130.5(3) . 4_454 ?
O1W Rb2 Pd1 105.6(5) . 4_454 ?
O11 Rb2 Pd1 30.63(17) 4_454 4_454 ?
O2W Rb2 Pd1 94.0(2) . 4_454 ?
C12 Rb2 Pd1 135.79(19) . 4_454 ?
C11 Rb2 Pd1 138.0(2) . 4_454 ?
O33 Rb2 Rb3 99.4(3) 1_556 . ?
O1 Rb2 Rb3 115.8(2) 4_454 . ?
O13 Rb2 Rb3 37.90(18) . . ?
O12 Rb2 Rb3 95.5(2) . . ?
O1W Rb2 Rb3 155.6(5) . . ?
O11 Rb2 Rb3 83.7(2) 4_454 . ?
O2W Rb2 Rb3 41.4(2) . . ?
C12 Rb2 Rb3 55.06(17) . . ?
C11 Rb2 Rb3 79.58(19) . . ?
Pd1 Rb2 Rb3 98.76(5) 4_454 . ?
O33 Rb2 Rb1 92.3(2) 1_556 . ?
O1 Rb2 Rb1 59.6(2) 4_454 . ?
O13 Rb2 Rb1 128.41(19) . . ?
O12 Rb2 Rb1 71.0(2) . . ?
O1W Rb2 Rb1 29.0(4) . . ?
O11 Rb2 Rb1 105.10(19) 4_454 . ?
O2W Rb2 Rb1 155.6(2) . . ?
C12 Rb2 Rb1 112.26(18) . . ?
C11 Rb2 Rb1 87.60(19) . . ?
Pd1 Rb2 Rb1 83.23(4) 4_454 . ?
Rb3 Rb2 Rb1 162.93(5) . . ?
O13 Rb3 O23 169.4(3) . . ?
O13 Rb3 O3W 105.8(4) . . ?
O23 Rb3 O3W 79.7(3) . . ?
O13 Rb3 O2W 73.9(3) . . ?
O23 Rb3 O2W 116.5(3) . . ?
O3W Rb3 O2W 58.3(3) . . ?
O13 Rb3 C14 65.9(3) . . ?
O23 Rb3 C14 103.8(3) . . ?
O3W Rb3 C14 111.6(3) . . ?
O2W Rb3 C14 133.7(3) . . ?
O13 Rb3 C24 110.2(3) . . ?
O23 Rb3 C24 65.6(3) . . ?
O3W Rb3 C24 143.8(4) . . ?
O2W Rb3 C24 128.8(3) . . ?
C14 Rb3 C24 87.4(3) . . ?
O13 Rb3 C13 50.3(3) . . ?
O23 Rb3 C13 120.8(3) . . ?
O3W Rb3 C13 96.1(4) . . ?
O2W Rb3 C13 109.9(3) . . ?
C14 Rb3 C13 24.3(3) . . ?
C24 Rb3 C13 109.9(3) . . ?
O13 Rb3 C23 129.4(3) . . ?
O23 Rb3 C23 49.6(3) . . ?
O3W Rb3 C23 121.8(3) . . ?
O2W Rb3 C23 115.8(3) . . ?
C14 Rb3 C23 107.3(3) . . ?
C24 Rb3 C23 23.4(2) . . ?
C13 Rb3 C23 131.1(3) . . ?
O13 Rb3 C25 89.3(3) . . ?
O23 Rb3 C25 87.9(3) . . ?
O3W Rb3 C25 159.4(4) . . ?
O2W Rb3 C25 114.9(3) . . ?
C14 Rb3 C25 87.2(3) . . ?
C24 Rb3 C25 23.0(3) . . ?
C13 Rb3 C25 104.3(3) . . ?
C23 Rb3 C25 40.5(2) . . ?
O13 Rb3 C15 89.2(3) . . ?
O23 Rb3 C15 80.8(3) . . ?
O3W Rb3 C15 100.3(4) . . ?
O2W Rb3 C15 145.8(3) . . ?
C14 Rb3 C15 24.2(3) . . ?
C24 Rb3 C15 84.6(3) . . ?
C13 Rb3 C15 41.4(3) . . ?
C23 Rb3 C15 97.9(3) . . ?
C25 Rb3 C15 93.8(3) . . ?
O13 Rb3 C28 124.0(3) . . ?
O23 Rb3 C28 60.0(3) . . ?
O3W Rb3 C28 112.1(4) . . ?
O2W Rb3 C28 92.5(3) . . ?
C14 Rb3 C28 128.6(3) . . ?
C24 Rb3 C28 41.3(3) . . ?
C13 Rb3 C28 150.6(3) . . ?
C23 Rb3 C28 23.4(3) . . ?
C25 Rb3 C28 47.3(3) . . ?
C15 Rb3 C28 121.3(3) . . ?
O13 Rb3 C26 85.2(3) . . ?
O23 Rb3 C26 95.9(3) . . ?
O3W Rb3 C26 142.7(4) . . ?
O2W Rb3 C26 92.7(3) . . ?
C14 Rb3 C26 105.5(3) . . ?
C24 Rb3 C26 40.1(3) . . ?
C13 Rb3 C26 117.1(3) . . ?
C23 Rb3 C26 46.7(3) . . ?
C25 Rb3 C26 22.4(4) . . ?
C15 Rb3 C26 115.7(4) . . ?
C28 Rb3 C26 40.5(3) . . ?
O23 Rb4 O31 120.4(3) . 2_565 ?
O23 Rb4 O3 105.9(3) . 1_454 ?
O31 Rb4 O3 99.5(3) 2_565 1_454 ?
O23 Rb4 O2 93.5(4) . 1_454 ?
O31 Rb4 O2 145.1(4) 2_565 1_454 ?
O3 Rb4 O2 60.2(3) 1_454 1_454 ?
O23 Rb4 O21 133.9(3) . 2_565 ?
O31 Rb4 O21 60.7(3) 2_565 2_565 ?
O3 Rb4 O21 119.8(3) 1_454 2_565 ?
O2 Rb4 O21 102.7(3) 1_454 2_565 ?
O23 Rb4 O3W 79.9(3) . . ?
O31 Rb4 O3W 121.5(3) 2_565 . ?
O3 Rb4 O3W 128.9(4) 1_454 . ?
O2 Rb4 O3W 68.8(3) 1_454 . ?
O21 Rb4 O3W 66.9(3) 2_565 . ?
O23 Rb4 O22 59.2(3) . . ?
O31 Rb4 O22 81.7(3) 2_565 . ?
O3 Rb4 O22 70.0(4) 1_454 . ?
O2 Rb4 O22 112.7(3) 1_454 . ?
O21 Rb4 O22 141.8(3) 2_565 . ?
O3W Rb4 O22 139.1(3) . . ?
O23 Rb4 C22 18.1(3) . . ?
O31 Rb4 C22 115.0(3) 2_565 . ?
O3 Rb4 C22 90.7(3) 1_454 . ?
O2 Rb4 C22 94.6(3) 1_454 . ?
O21 Rb4 C22 149.4(3) 2_565 . ?
O3W Rb4 C22 97.1(3) . . ?
O22 Rb4 C22 42.6(3) . . ?
O23 Rb4 C1 93.1(3) . 1_454 ?
O31 Rb4 C1 138.1(3) 2_565 1_454 ?
O3 Rb4 C1 43.5(3) 1_454 1_454 ?
O2 Rb4 C1 17.8(3) 1_454 1_454 ?
O21 Rb4 C1 114.7(3) 2_565 1_454 ?
O3W Rb4 C1 86.1(4) . 1_454 ?
O22 Rb4 C1 97.3(3) . 1_454 ?
C22 Rb4 C1 88.7(3) . 1_454 ?
O23 Rb4 C2 99.9(3) . 1_454 ?
O31 Rb4 C2 116.6(3) 2_565 1_454 ?
O3 Rb4 C2 18.1(3) 1_454 1_454 ?
O2 Rb4 C2 42.7(3) 1_454 1_454 ?
O21 Rb4 C2 121.3(3) 2_565 1_454 ?
O3W Rb4 C2 111.5(3) . 1_454 ?
O22 Rb4 C2 79.9(3) . 1_454 ?
C22 Rb4 C2 88.4(3) . 1_454 ?
C1 Rb4 C2 25.5(3) 1_454 1_454 ?
O23 Rb4 C21 42.5(3) . . ?
O31 Rb4 C21 97.8(3) 2_565 . ?
O3 Rb4 C21 75.3(3) 1_454 . ?
O2 Rb4 C21 103.0(3) 1_454 . ?
O21 Rb4 C21 154.2(3) 2_565 . ?
O3W Rb4 C21 122.1(3) . . ?
O22 Rb4 C21 18.1(3) . . ?
C22 Rb4 C21 25.0(2) . . ?
C1 Rb4 C21 90.8(3) 1_454 . ?
C2 Rb4 C21 79.9(3) 1_454 . ?
O23 Rb4 Pd2 127.6(3) . 2_565 ?
O31 Rb4 Pd2 30.36(18) 2_565 2_565 ?
O3 Rb4 Pd2 118.3(2) 1_454 2_565 ?
O2 Rb4 Pd2 131.7(3) 1_454 2_565 ?
O21 Rb4 Pd2 31.53(18) 2_565 2_565 ?
O3W Rb4 Pd2 92.2(3) . 2_565 ?
O22 Rb4 Pd2 110.3(2) . 2_565 ?
C22 Rb4 Pd2 132.7(2) . 2_565 ?
C1 Rb4 Pd2 138.3(2) 1_454 2_565 ?
C2 Rb4 Pd2 130.4(2) 1_454 2_565 ?
C21 Rb4 Pd2 124.0(2) . 2_565 ?
Rb2 O1W Rb1 122.7(7) . . ?
Rb3 O2W Rb2 96.9(3) . . ?
Rb3 O3W Rb4 96.6(4) . . ?
Rb3 O3W Rb1 146.8(4) . 4_454 ?
Rb4 O3W Rb1 94.8(4) . 4_454 ?

_refine_diff_density_max         3.218
_refine_diff_density_min         -3.262
_refine_diff_density_rms         0.272

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 992679'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H74 Cs6 N6 O28 Pd3'
_chemical_formula_sum            'C60 H74 Cs6 N6 O28 Pd3'
_chemical_formula_weight         2443.91

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.874(5)
_cell_length_b                   24.355(5)
_cell_length_c                   26.539(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16078(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9663
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.26

_exptl_crystal_description       PARALLELEPIPED
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_F_000             9344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.420
_shelx_estimated_absorpt_T_min   0.407
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2124
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            358776
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17069
_reflns_number_gt                11235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1674P)²+29.3079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17069
_refine_ls_number_parameters     943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2592
_refine_ls_wR_factor_gt          0.2282
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.50937(3) 0.24083(3) 0.25153(3) 0.0544(2) Uani 1 1 d . . . . .
Pd2 Pd 0.25453(3) 0.12130(3) 0.12308(2) 0.04490(19) Uani 1 1 d . . . . .
Pd3 Pd 0.0000 0.5000 0.5000 0.0460(2) Uani 1 2 d S . P . .
Pd4 Pd 0.5000 0.5000 0.5000 0.0447(2) Uani 1 2 d S . P . .
Cs1 Cs 0.32000(4) 0.12683(4) 0.37123(4) 0.0999(3) Uani 1 1 d . . . . .
Cs2 Cs 0.26053(3) 0.23776(3) 0.26770(3) 0.0782(2) Uani 1 1 d . . . . .
Cs3 Cs 0.34356(3) 0.31502(4) 0.40762(3) 0.0862(3) Uani 1 1 d . . . . .
Cs4 Cs 0.16782(3) 0.34688(4) 0.38982(3) 0.0827(3) Uani 1 1 d . . . . .
Cs5 Cs 0.25764(2) 0.49290(3) 0.47397(2) 0.05609(19) Uani 1 1 d . . . . .
Cs6 Cs 0.33211(3) 0.54210(4) 0.32699(3) 0.0773(2) Uani 1 1 d . . . . .
O1 O 0.4665(3) 0.3080(3) 0.2682(3) 0.086(2) Uani 1 1 d . . . . .
O2 O 0.3843(4) 0.3324(3) 0.2955(4) 0.100(3) Uani 1 1 d . . . . .
O3 O 0.3666(3) 0.2249(3) 0.3215(3) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.4184(5) 0.2980(5) 0.2863(4) 0.076(3) Uani 1 1 d . . . . .
C2 C 0.4081(4) 0.2363(4) 0.2990(4) 0.061(2) Uani 1 1 d . . . . .
N1 N 0.4468(3) 0.2036(3) 0.2831(3) 0.0517(17) Uani 1 1 d . . . . .
C3 C 0.4391(3) 0.1460(3) 0.2942(3) 0.0464(18) Uani 1 1 d . . . . .
C4 C 0.4539(4) 0.1254(4) 0.3401(3) 0.057(2) Uani 1 1 d . . . . .
C5 C 0.4477(4) 0.0693(4) 0.3494(4) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.4606 0.0542 0.3792 0.078 Uiso 1 1 calc R U . . .
C6 C 0.4226(4) 0.0360(4) 0.3142(4) 0.070(3) Uani 1 1 d . . . . .
H6 H 0.4164 -0.0008 0.3217 0.084 Uiso 1 1 calc R U . . .
C7 C 0.4069(4) 0.0567(5) 0.2689(4) 0.065(3) Uani 1 1 d . . . . .
H7 H 0.3907 0.0338 0.2454 0.078 Uiso 1 1 calc R U . . .
C8 C 0.4150(4) 0.1120(4) 0.2576(3) 0.061(3) Uani 1 1 d . . . . .
C9 C 0.3966(5) 0.1356(5) 0.2093(4) 0.072(3) Uani 1 1 d . . . . .
H9A H 0.4002 0.1086 0.1831 0.107 Uiso 1 1 calc R U . . .
H9B H 0.4180 0.1671 0.2012 0.107 Uiso 1 1 calc R U . . .
H9C H 0.3595 0.1463 0.2122 0.107 Uiso 1 1 calc R U . . .
C10 C 0.4766(5) 0.1628(5) 0.3810(4) 0.079(3) Uani 1 1 d . . . . .
H10A H 0.5071 0.1824 0.3680 0.119 Uiso 1 1 calc R U . . .
H10B H 0.4876 0.1410 0.4093 0.119 Uiso 1 1 calc R U . . .
H10C H 0.4495 0.1884 0.3914 0.119 Uiso 1 1 calc R U . . .
O11 O 0.5706(3) 0.2883(3) 0.2271(3) 0.077(2) Uani 1 1 d . . . . .
O12 O 0.6552(3) 0.2840(4) 0.2047(3) 0.088(2) Uani 1 1 d . . . . .
O13 O 0.6457(3) 0.1702(3) 0.1995(3) 0.079(2) Uani 1 1 d . . . . .
C11 C 0.6119(4) 0.2609(5) 0.2157(3) 0.063(3) Uani 1 1 d . . . . .
C12 C 0.6068(3) 0.1988(4) 0.2149(3) 0.055(2) Uani 1 1 d . . . . .
N11 N 0.5605(3) 0.1807(3) 0.2297(3) 0.0532(17) Uani 1 1 d . . . . .
C13 C 0.5505(3) 0.1234(4) 0.2235(3) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.5315(4) 0.1036(4) 0.1775(4) 0.060(2) Uani 1 1 d . . . . .
C15 C 0.5203(5) 0.0485(5) 0.1720(5) 0.080(3) Uani 1 1 d . . . . .
H15 H 0.5072 0.0353 0.1414 0.096 Uiso 1 1 calc R U . . .
C16 C 0.5289(5) 0.0113(5) 0.2132(5) 0.085(4) Uani 1 1 d . . . . .
H16 H 0.5204 -0.0258 0.2104 0.102 Uiso 1 1 calc R U . . .
C17 C 0.5499(5) 0.0323(5) 0.2567(4) 0.070(3) Uani 1 1 d . . . . .
H17 H 0.5569 0.0083 0.2831 0.084 Uiso 1 1 calc R U . . .
C18 C 0.5613(4) 0.0876(4) 0.2634(3) 0.056(2) Uani 1 1 d . . . . .
C19 C 0.5867(5) 0.1092(5) 0.3110(4) 0.077(3) Uani 1 1 d . . . . .
H19A H 0.5790 0.0846 0.3384 0.115 Uiso 1 1 calc R U . . .
H19B H 0.5723 0.1449 0.3185 0.115 Uiso 1 1 calc R U . . .
H19C H 0.6249 0.1119 0.3065 0.115 Uiso 1 1 calc R U . . .
C20 C 0.5245(5) 0.1420(5) 0.1323(4) 0.079(3) Uani 1 1 d . . . . .
H20A H 0.4963 0.1285 0.1110 0.119 Uiso 1 1 calc R U . . .
H20B H 0.5575 0.1435 0.1136 0.119 Uiso 1 1 calc R U . . .
H20C H 0.5155 0.1782 0.1440 0.119 Uiso 1 1 calc R U . . .
O21 O 0.2530(3) 0.1028(3) 0.0498(2) 0.0558(15) Uani 1 1 d . . . . .
O22 O 0.2531(3) 0.1413(3) -0.0256(2) 0.0672(19) Uani 1 1 d . . . . .
O23 O 0.2592(4) 0.2449(3) 0.0201(3) 0.093(3) Uani 1 1 d . . . . .
C21 C 0.2539(4) 0.1447(4) 0.0207(3) 0.056(2) Uani 1 1 d . . . . .
C22 C 0.2560(4) 0.2014(4) 0.0463(3) 0.062(3) Uani 1 1 d . . . . .
N21 N 0.2546(3) 0.1986(3) 0.0967(3) 0.0551(19) Uani 1 1 d . . . . .
C23 C 0.2547(5) 0.2488(4) 0.1256(3) 0.059(3) Uani 1 1 d . . . . .
C24 C 0.3042(5) 0.2732(4) 0.1363(3) 0.067(3) Uani 1 1 d . . . . .
C25 C 0.3005(6) 0.3226(5) 0.1669(4) 0.085(4) Uani 1 1 d . . . . .
H25 H 0.3318 0.3404 0.1770 0.102 Uiso 1 1 calc R U . . .
C26 C 0.2506(7) 0.3436(5) 0.1812(4) 0.088(4) Uani 1 1 d . . . . .
H26 H 0.2490 0.3768 0.1984 0.106 Uiso 1 1 calc R U . . .
C27 C 0.2072(6) 0.3181(5) 0.1711(4) 0.078(3) Uani 1 1 d . . . . .
H27 H 0.1750 0.3323 0.1832 0.093 Uiso 1 1 calc R U . . .
C28 C 0.2057(5) 0.2702(4) 0.1427(3) 0.065(3) Uani 1 1 d . . . . .
C29 C 0.1545(5) 0.2385(7) 0.1281(6) 0.105(5) Uani 1 1 d . . . . .
H29A H 0.1285 0.2417 0.1547 0.157 Uiso 1 1 calc R U . . .
H29B H 0.1632 0.2005 0.1231 0.157 Uiso 1 1 calc R U . . .
H29C H 0.1399 0.2535 0.0976 0.157 Uiso 1 1 calc R U . . .
C30 C 0.3566(5) 0.2523(5) 0.1178(5) 0.082(3) Uani 1 1 d . . . . .
H30A H 0.3543 0.2133 0.1125 0.122 Uiso 1 1 calc R U . . .
H30B H 0.3840 0.2599 0.1424 0.122 Uiso 1 1 calc R U . . .
H30C H 0.3656 0.2700 0.0867 0.122 Uiso 1 1 calc R U . . .
O31 O 0.2554(3) 0.1389(3) 0.1962(2) 0.0527(15) Uani 1 1 d . . . . .
O32 O 0.2602(3) 0.1010(3) 0.2716(2) 0.0656(18) Uani 1 1 d . . . . .
O33 O 0.2477(3) -0.0012(3) 0.2257(3) 0.081(2) Uani 1 1 d . . . . .
C31 C 0.2551(3) 0.0966(5) 0.2254(3) 0.056(2) Uani 1 1 d . . . . .
C32 C 0.2520(4) 0.0405(4) 0.1994(3) 0.054(2) Uani 1 1 d . . . . .
N31 N 0.2553(3) 0.0441(3) 0.1496(3) 0.0512(17) Uani 1 1 d . . . . .
C33 C 0.2570(4) -0.0052(4) 0.1206(3) 0.052(2) Uani 1 1 d . . . . .
C34 C 0.2083(5) -0.0281(5) 0.1024(4) 0.070(3) Uani 1 1 d . . . . .
C35 C 0.2107(7) -0.0762(5) 0.0734(4) 0.090(4) Uani 1 1 d . . . . .
H35 H 0.1793 -0.0928 0.0619 0.108 Uiso 1 1 calc R U . . .
C36 C 0.2607(7) -0.0989(5) 0.0619(5) 0.088(4) Uani 1 1 d . . . . .
H36 H 0.2626 -0.1303 0.0420 0.105 Uiso 1 1 calc R U . . .
C37 C 0.3071(6) -0.0757(5) 0.0796(4) 0.081(3) Uani 1 1 d . . . . .
H37 H 0.3399 -0.0920 0.0721 0.097 Uiso 1 1 calc R U . . .
C38 C 0.3061(4) -0.0281(4) 0.1085(3) 0.060(2) Uani 1 1 d . . . . .
C39 C 0.3571(5) -0.0033(6) 0.1269(5) 0.087(4) Uani 1 1 d . . . . .
H39A H 0.3521 0.0354 0.1319 0.130 Uiso 1 1 calc R U . . .
H39B H 0.3850 -0.0092 0.1025 0.130 Uiso 1 1 calc R U . . .
H39C H 0.3672 -0.0202 0.1582 0.130 Uiso 1 1 calc R U . . .
C40 C 0.1537(5) -0.0023(7) 0.1165(7) 0.111(5) Uani 1 1 d . . . . .
H40A H 0.1251 -0.0247 0.1036 0.166 Uiso 1 1 calc R U . . .
H40B H 0.1512 0.0338 0.1021 0.166 Uiso 1 1 calc R U . . .
H40C H 0.1507 0.0002 0.1525 0.166 Uiso 1 1 calc R U . . .
O41 O 0.0592(2) 0.5559(3) 0.4923(2) 0.0582(15) Uani 1 1 d . . . . .
O42 O 0.1407(3) 0.5652(3) 0.4616(3) 0.0661(18) Uani 1 1 d . . . . .
O43 O 0.1403(3) 0.4576(3) 0.4323(3) 0.0680(18) Uani 1 1 d . . . . .
C41 C 0.1022(3) 0.5378(4) 0.4694(3) 0.051(2) Uani 1 1 d . . . . .
C42 C 0.1000(3) 0.4778(4) 0.4530(3) 0.0481(19) Uani 1 1 d . . . . .
N41 N 0.0540(3) 0.4528(3) 0.4635(3) 0.0507(17) Uani 1 1 d . . . . .
C43 C 0.0482(4) 0.3955(4) 0.4534(4) 0.058(2) Uani 1 1 d . . . . .
C44 C 0.0212(5) 0.3797(5) 0.4123(5) 0.082(4) Uani 1 1 d . . . . .
C45 C 0.0200(6) 0.3191(7) 0.4033(6) 0.112(6) Uani 1 1 d . . . . .
H45 H 0.0025 0.3047 0.3753 0.134 Uiso 1 1 calc R U . . .
C46 C 0.0447(7) 0.2855(6) 0.4364(7) 0.115(6) Uani 1 1 d . . . . .
H46 H 0.0446 0.2479 0.4300 0.138 Uiso 1 1 calc R U . . .
C47 C 0.0695(6) 0.3035(6) 0.4784(6) 0.097(4) Uani 1 1 d . . . . .
H47 H 0.0844 0.2786 0.5009 0.116 Uiso 1 1 calc R U . . .
C48 C 0.0725(4) 0.3586(4) 0.4876(5) 0.074(3) Uani 1 1 d . . . . .
C49 C 0.1032(6) 0.3802(5) 0.5333(5) 0.091(4) Uani 1 1 d . . . . .
H49A H 0.1411 0.3802 0.5261 0.137 Uiso 1 1 calc R U . . .
H49B H 0.0962 0.3571 0.5618 0.137 Uiso 1 1 calc R U . . .
H49C H 0.0917 0.4170 0.5406 0.137 Uiso 1 1 calc R U . . .
C50 C -0.0084(6) 0.4199(7) 0.3760(5) 0.110(5) Uani 1 1 d . . . . .
H50A H 0.0133 0.4260 0.3466 0.165 Uiso 1 1 calc R U . . .
H50B H -0.0146 0.4542 0.3928 0.165 Uiso 1 1 calc R U . . .
H50C H -0.0422 0.4042 0.3661 0.165 Uiso 1 1 calc R U . . .
O51 O 0.4442(2) 0.5550(2) 0.4794(3) 0.0592(16) Uani 1 1 d . . . . .
O52 O 0.3652(3) 0.5607(3) 0.4406(3) 0.0674(18) Uani 1 1 d . . . . .
O53 O 0.3669(3) 0.4482(3) 0.4259(3) 0.0672(18) Uani 1 1 d . . . . .
C51 C 0.4032(4) 0.5339(4) 0.4550(3) 0.053(2) Uani 1 1 d . . . . .
C52 C 0.4052(3) 0.4711(4) 0.4461(3) 0.0488(19) Uani 1 1 d . . . . .
N51 N 0.4491(3) 0.4486(3) 0.4647(3) 0.0499(17) Uani 1 1 d . . . . .
C53 C 0.4559(3) 0.3901(3) 0.4634(3) 0.0475(19) Uani 1 1 d . . . . .
C54 C 0.4834(4) 0.3661(4) 0.4238(4) 0.058(2) Uani 1 1 d . . . . .
C55 C 0.4914(5) 0.3090(5) 0.4259(4) 0.075(3) Uani 1 1 d . . . . .
H55 H 0.5103 0.2920 0.4000 0.090 Uiso 1 1 calc R U . . .
C56 C 0.4724(4) 0.2776(4) 0.4648(4) 0.068(3) Uani 1 1 d . . . . .
H56 H 0.4785 0.2399 0.4653 0.082 Uiso 1 1 calc R U . . .
C57 C 0.4434(5) 0.3028(4) 0.5039(4) 0.069(3) Uani 1 1 d . . . . .
H57 H 0.4297 0.2815 0.5300 0.083 Uiso 1 1 calc R U . . .
C58 C 0.4349(4) 0.3595(4) 0.5042(3) 0.054(2) Uani 1 1 d . . . . .
C59 C 0.4050(5) 0.3874(5) 0.5468(4) 0.080(3) Uani 1 1 d . . . . .
H59A H 0.4053 0.3640 0.5759 0.120 Uiso 1 1 calc R U . . .
H59B H 0.3686 0.3942 0.5367 0.120 Uiso 1 1 calc R U . . .
H59C H 0.4223 0.4215 0.5548 0.120 Uiso 1 1 calc R U . . .
C60 C 0.5046(6) 0.3978(5) 0.3800(5) 0.090(4) Uani 1 1 d . . . . .
H60A H 0.4811 0.3929 0.3516 0.134 Uiso 1 1 calc R U . . .
H60B H 0.5399 0.3848 0.3717 0.134 Uiso 1 1 calc R U . . .
H60C H 0.5063 0.4361 0.3886 0.134 Uiso 1 1 calc R U . . .
O1W O 0.2249(7) 0.1728(11) 0.3694(6) 0.094(8) Uiso 0.57(5) 1 d . . P . .
O1WA O 0.2281(11) 0.2093(19) 0.3705(10) 0.120(13) Uiso 0.43(5) 1 d . . P . .
O2W O 0.3342(5) 0.1970(7) 0.4664(4) 0.150(5) Uani 1 1 d . . . . .
O3W O 0.2669(4) 0.3579(5) 0.3203(4) 0.114(3) Uani 1 1 d . . . . .
O4W O 0.1896(4) 0.4312(4) 0.2810(3) 0.093(3) Uani 1 1 d . . . . .
O5W O 0.1808(5) 0.2360(6) 0.4527(6) 0.161(5) Uani 1 1 d . . . . .
O6W O 0.2102(3) 0.5066(4) 0.3648(3) 0.080(2) Uani 1 1 d . . . . .
O7W O 0.3464(7) 0.4354(6) 0.2671(13) 0.309(17) Uani 1 1 d . . . . .
O8W O 0.5829(5) 0.3998(5) 0.2477(5) 0.140(4) Uani 1 1 d . . . . .
O9W O 0.3968(6) 0.6661(4) 0.4936(6) 0.154(5) Uani 1 1 d . . . . .
O10W O 0.4117(6) 0.1588(6) 0.5203(6) 0.172(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 1.987(7) . ?
Pd1 O1 2.003(7) . ?
Pd1 O11 2.020(7) . ?
Pd1 N11 2.025(7) . ?
Pd2 O31 1.988(5) . ?
Pd2 O21 1.997(6) . ?
Pd2 N31 2.008(7) . ?
Pd2 N21 2.008(7) . ?
Pd3 O41 2.015(6) . ?
Pd3 O41 2.015(6) 5_566 ?
Pd3 N41 2.016(7) . ?
Pd3 N41 2.016(7) 5_566 ?
Pd4 O51 2.004(6) 5_666 ?
Pd4 O51 2.005(6) . ?
Pd4 N51 2.013(7) . ?
Pd4 N51 2.013(7) 5_666 ?
Cs1 O1W 2.617(19) . ?
Cs1 O3 2.965(8) . ?
Cs1 O42 2.993(7) 8_655 ?
Cs1 O6W 3.028(9) 8_655 ?
Cs1 O1WA 3.04(4) . ?
Cs1 O2W 3.070(14) . ?
Cs1 O32 3.098(6) . ?
Cs1 C4 3.432(9) . ?
Cs1 C5 3.521(10) . ?
Cs1 C3 3.629(8) . ?
Cs1 C6 3.701(10) . ?
Cs1 C8 3.848(9) . ?
Cs2 O1WA 2.93(3) . ?
Cs2 O12 2.944(8) 6_556 ?
Cs2 O3 3.015(8) . ?
Cs2 O31 3.068(6) . ?
Cs2 O3W 3.246(13) . ?
Cs2 O1W 3.250(19) . ?
Cs2 O32 3.332(8) . ?
Cs2 O13 3.409(8) 6_556 ?
Cs2 C26 3.461(13) . ?
Cs2 C27 3.489(12) . ?
Cs2 C25 3.525(11) . ?
Cs2 C31 3.620(11) . ?
Cs3 O22 3.055(7) 7_566 ?
Cs3 O2 3.172(9) . ?
Cs3 O3W 3.178(9) . ?
Cs3 O3 3.220(7) . ?
Cs3 O2W 3.277(15) . ?
Cs3 O53 3.331(7) . ?
Cs3 C57 3.576(10) . ?
Cs3 C58 3.592(9) . ?
Cs3 C53 3.653(8) . ?
Cs3 C56 3.660(10) . ?
Cs3 C55 3.712(12) . ?
Cs3 C54 3.719(9) . ?
Cs4 O12 2.956(8) 6_556 ?
Cs4 O43 3.001(7) . ?
Cs4 O3W 3.091(10) . ?
Cs4 O22 3.102(7) 7_566 ?
Cs4 O5W 3.191(15) . ?
Cs4 C48 3.526(10) . ?
Cs4 C47 3.553(13) . ?
Cs4 O4W 3.585(8) . ?
Cs4 C43 3.621(9) . ?
Cs4 C46 3.626(14) . ?
Cs4 O1WA 3.71(4) . ?
Cs4 C45 3.756(14) . ?
Cs5 O21 3.081(6) 7_566 ?
Cs5 O6W 3.147(7) . ?
Cs5 O53 3.194(7) . ?
Cs5 O43 3.237(7) . ?
Cs5 O52 3.266(7) . ?
Cs5 O22 3.271(8) 7_566 ?
Cs5 O42 3.417(7) . ?
Cs5 C36 3.482(12) 7_566 ?
Cs5 C35 3.527(12) 7_566 ?
Cs5 C21 3.575(10) 7_566 ?
Cs5 C37 3.664(11) 7_566 ?
Cs5 C34 3.723(10) 7_566 ?
Cs6 O7W 3.07(2) . ?
Cs6 O32 3.082(7) 8_665 ?
Cs6 O52 3.158(7) . ?
Cs6 O13 3.245(8) 3_655 ?
Cs6 O6W 3.309(7) . ?
Cs6 O33 3.503(8) 8_665 ?
Cs6 O53 3.586(8) . ?
Cs6 O1W 3.66(2) 8_665 ?
Cs6 C15 3.674(12) 3_655 ?
Cs6 C17 3.688(10) 3_655 ?
Cs6 C16 3.696(12) 3_655 ?
Cs6 C31 3.706(9) 8_665 ?
O1 C1 1.312(13) . ?
O2 C1 1.218(13) . ?
O3 C2 1.225(11) . ?
C1 C2 1.560(15) . ?
C2 N1 1.319(12) . ?
N1 C3 1.446(11) . ?
C3 C4 1.367(13) . ?
C3 C8 1.411(12) . ?
C4 C5 1.398(15) . ?
C4 C10 1.526(14) . ?
C5 C6 1.385(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.362(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.476(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O11 C11 1.262(12) . ?
O12 C11 1.251(11) . ?
O12 Cs2 2.944(8) 6_656 ?
O12 Cs4 2.956(8) 6_656 ?
O13 C12 1.261(11) . ?
O13 Cs6 3.245(8) 3_645 ?
O13 Cs2 3.409(8) 6_656 ?
C11 C12 1.518(15) . ?
C11 Cs4 3.764(9) 6_656 ?
C11 Cs2 3.766(10) 6_656 ?
C12 N11 1.294(11) . ?
N11 C13 1.427(12) . ?
C13 C14 1.394(13) . ?
C13 C18 1.399(13) . ?
C13 Cs6 3.773(8) 3_645 ?
C14 C15 1.379(16) . ?
C14 C20 1.531(14) . ?
C14 Cs6 3.712(9) 3_645 ?
C15 C16 1.435(18) . ?
C15 Cs6 3.674(12) 3_645 ?
C15 H15 0.9300 . ?
C16 C17 1.367(17) . ?
C16 Cs6 3.696(12) 3_645 ?
C16 H16 0.9300 . ?
C17 C18 1.389(14) . ?
C17 Cs6 3.688(10) 3_645 ?
C17 H17 0.9300 . ?
C18 C19 1.508(14) . ?
C18 Cs6 3.742(9) 3_645 ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O21 C21 1.281(11) . ?
O21 Cs5 3.081(6) 7_565 ?
O22 C21 1.232(10) . ?
O22 Cs3 3.055(7) 7_565 ?
O22 Cs4 3.102(7) 7_565 ?
O22 Cs5 3.271(8) 7_565 ?
O23 C22 1.270(12) . ?
C21 C22 1.539(14) . ?
C21 Cs5 3.575(10) 7_565 ?
C21 Cs3 3.865(9) 7_565 ?
C22 N21 1.340(11) . ?
N21 C23 1.445(12) . ?
C23 C24 1.395(15) . ?
C23 C28 1.402(14) . ?
C24 C25 1.456(15) . ?
C24 C30 1.483(16) . ?
C25 C26 1.396(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.274(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.537(18) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O31 C31 1.290(12) . ?
O32 C31 1.237(11) . ?
O32 Cs6 3.082(7) 8_655 ?
O33 C32 1.235(11) . ?
O33 Cs6 3.503(8) 8_655 ?
C31 C32 1.532(14) . ?
C31 Cs6 3.706(9) 8_655 ?
C32 N31 1.328(11) . ?
N31 C33 1.428(12) . ?
C33 C38 1.380(14) . ?
C33 C34 1.417(15) . ?
C33 Cs5 3.902(8) 7_565 ?
C34 C35 1.405(16) . ?
C34 C40 1.542(19) . ?
C34 Cs5 3.723(10) 7_565 ?
C35 C36 1.40(2) . ?
C35 Cs5 3.527(12) 7_565 ?
C35 H35 0.9300 . ?
C36 C37 1.368(18) . ?
C36 Cs5 3.482(12) 7_565 ?
C36 H36 0.9300 . ?
C37 C38 1.390(15) . ?
C37 Cs5 3.664(11) 7_565 ?
C37 H37 0.9300 . ?
C38 C39 1.488(17) . ?
C38 Cs5 3.864(9) 7_565 ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O41 C41 1.307(10) . ?
O42 C41 1.186(10) . ?
O42 Cs1 2.993(7) 8_665 ?
O43 C42 1.247(10) . ?
C41 C42 1.523(13) . ?
C41 Cs1 3.905(9) 8_665 ?
C42 N41 1.327(11) . ?
N41 C43 1.428(12) . ?
C43 C44 1.337(17) . ?
C43 C48 1.413(16) . ?
C44 C45 1.50(2) . ?
C44 C50 1.56(2) . ?
C45 C46 1.35(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.35(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.365(17) . ?
C47 H47 0.9300 . ?
C48 C49 1.527(18) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O51 C51 1.312(11) . ?
O52 C51 1.211(10) . ?
O53 C52 1.228(10) . ?
C51 C52 1.550(13) . ?
C52 N51 1.316(11) . ?
N51 C53 1.434(11) . ?
C53 C54 1.382(13) . ?
C53 C58 1.415(13) . ?
C54 C55 1.406(15) . ?
C54 C60 1.490(15) . ?
C55 C56 1.369(15) . ?
C55 H55 0.9300 . ?
C56 C57 1.406(15) . ?
C56 H56 0.9300 . ?
C57 C58 1.397(14) . ?
C57 H57 0.9300 . ?
C58 C59 1.515(14) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O1W O1WA 0.89(3) . ?
O1W Cs6 3.66(2) 8_655 ?
O6W Cs1 3.028(9) 8_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 O1 82.1(3) . . ?
N1 Pd1 O11 171.0(3) . . ?
O1 Pd1 O11 90.2(3) . . ?
N1 Pd1 N11 106.4(3) . . ?
O1 Pd1 N11 171.5(3) . . ?
O11 Pd1 N11 81.3(3) . . ?
O31 Pd2 O21 179.2(3) . . ?
O31 Pd2 N31 81.9(3) . . ?
O21 Pd2 N31 97.5(3) . . ?
O31 Pd2 N21 97.9(3) . . ?
O21 Pd2 N21 82.7(3) . . ?
N31 Pd2 N21 179.4(3) . . ?
O41 Pd3 O41 180.0 . 5_566 ?
O41 Pd3 N41 81.4(3) . . ?
O41 Pd3 N41 98.6(3) 5_566 . ?
O41 Pd3 N41 98.6(3) . 5_566 ?
O41 Pd3 N41 81.4(3) 5_566 5_566 ?
N41 Pd3 N41 180.0(3) . 5_566 ?
O51 Pd4 O51 180.0(4) 5_666 . ?
O51 Pd4 N51 98.5(3) 5_666 . ?
O51 Pd4 N51 81.5(3) . . ?
O51 Pd4 N51 81.5(3) 5_666 5_666 ?
O51 Pd4 N51 98.5(3) . 5_666 ?
N51 Pd4 N51 180.0(4) . 5_666 ?
O1W Cs1 O3 90.0(5) . . ?
O1W Cs1 O42 121.7(4) . 8_655 ?
O3 Cs1 O42 129.3(2) . 8_655 ?
O1W Cs1 O6W 100.9(6) . 8_655 ?
O3 Cs1 O6W 148.30(19) . 8_655 ?
O42 Cs1 O6W 69.01(19) 8_655 8_655 ?
O1W Cs1 O1WA 16.0(6) . . ?
O3 Cs1 O1WA 76.1(7) . . ?
O42 Cs1 O1WA 125.5(5) 8_655 . ?
O6W Cs1 O1WA 116.8(8) 8_655 . ?
O1W Cs1 O2W 83.2(5) . . ?
O3 Cs1 O2W 82.7(3) . . ?
O42 Cs1 O2W 65.3(3) 8_655 . ?
O6W Cs1 O2W 127.9(3) 8_655 . ?
O1WA Cs1 O2W 74.0(6) . . ?
O1W Cs1 O32 68.7(4) . . ?
O3 Cs1 O32 88.3(2) . . ?
O42 Cs1 O32 137.6(2) 8_655 . ?
O6W Cs1 O32 68.7(2) 8_655 . ?
O1WA Cs1 O32 76.6(6) . . ?
O2W Cs1 O32 150.5(3) . . ?
O1W Cs1 C4 151.2(5) . . ?
O3 Cs1 C4 61.4(2) . . ?
O42 Cs1 C4 82.6(2) 8_655 . ?
O6W Cs1 C4 102.6(2) 8_655 . ?
O1WA Cs1 C4 137.2(7) . . ?
O2W Cs1 C4 95.3(3) . . ?
O32 Cs1 C4 105.0(2) . . ?
O1W Cs1 C5 169.3(4) . . ?
O3 Cs1 C5 84.0(2) . . ?
O42 Cs1 C5 68.7(2) 8_655 . ?
O6W Cs1 C5 80.2(2) 8_655 . ?
O1WA Cs1 C5 160.0(7) . . ?
O2W Cs1 C5 104.7(3) . . ?
O32 Cs1 C5 102.2(2) . . ?
C4 Cs1 C5 23.2(2) . . ?
O1W Cs1 C3 132.2(5) . . ?
O3 Cs1 C3 47.67(19) . . ?
O42 Cs1 C3 104.42(19) 8_655 . ?
O6W Cs1 C3 107.17(19) 8_655 . ?
O1WA Cs1 C3 121.6(7) . . ?
O2W Cs1 C3 107.3(3) . . ?
O32 Cs1 C3 86.40(19) . . ?
C4 Cs1 C3 22.1(2) . . ?
C5 Cs1 C3 38.9(2) . . ?
O1W Cs1 C6 150.6(5) . . ?
O3 Cs1 C6 91.7(2) . . ?
O42 Cs1 C6 78.6(2) 8_655 . ?
O6W Cs1 C6 64.5(2) 8_655 . ?
O1WA Cs1 C6 155.5(5) . . ?
O2W Cs1 C6 126.1(3) . . ?
O32 Cs1 C6 82.0(2) . . ?
C4 Cs1 C6 39.3(2) . . ?
C5 Cs1 C6 21.9(2) . . ?
C3 Cs1 C6 44.3(2) . . ?
O1W Cs1 C8 125.4(4) . . ?
O3 Cs1 C8 59.1(2) . . ?
O42 Cs1 C8 112.4(2) 8_655 . ?
O6W Cs1 C8 91.0(2) 8_655 . ?
O1WA Cs1 C8 121.2(6) . . ?
O2W Cs1 C8 128.8(3) . . ?
O32 Cs1 C8 66.84(19) . . ?
C4 Cs1 C8 38.2(2) . . ?
C5 Cs1 C8 43.9(2) . . ?
C3 Cs1 C8 21.50(19) . . ?
C6 Cs1 C8 36.9(2) . . ?
O1WA Cs2 O12 67.2(7) . 6_556 ?
O1WA Cs2 O3 77.0(6) . . ?
O12 Cs2 O3 134.4(2) 6_556 . ?
O1WA Cs2 O31 112.3(9) . . ?
O12 Cs2 O31 114.65(19) 6_556 . ?
O3 Cs2 O31 104.34(18) . . ?
O1WA Cs2 O3W 80.0(9) . . ?
O12 Cs2 O3W 65.9(2) 6_556 . ?
O3 Cs2 O3W 81.2(2) . . ?
O31 Cs2 O3W 167.2(2) . . ?
O1WA Cs2 O1W 15.5(7) . . ?
O12 Cs2 O1W 74.7(4) 6_556 . ?
O3 Cs2 O1W 78.2(3) . . ?
O31 Cs2 O1W 96.9(4) . . ?
O3W Cs2 O1W 95.5(5) . . ?
O1WA Cs2 O32 74.6(9) . . ?
O12 Cs2 O32 111.9(2) 6_556 . ?
O3 Cs2 O32 83.33(19) . . ?
O31 Cs2 O32 40.06(15) . . ?
O3W Cs2 O32 152.6(2) . . ?
O1W Cs2 O32 59.2(4) . . ?
O1WA Cs2 O13 54.3(7) . 6_556 ?
O12 Cs2 O13 51.4(2) 6_556 6_556 ?
O3 Cs2 O13 124.19(19) . 6_556 ?
O31 Cs2 O13 75.19(19) . 6_556 ?
O3W Cs2 O13 111.5(2) . 6_556 ?
O1W Cs2 O13 47.5(3) . 6_556 ?
O32 Cs2 O13 60.50(18) . 6_556 ?
O1WA Cs2 C26 140.8(8) . . ?
O12 Cs2 C26 79.4(3) 6_556 . ?
O3 Cs2 C26 117.0(3) . . ?
O31 Cs2 C26 99.8(2) . . ?
O3W Cs2 C26 67.5(3) . . ?
O1W Cs2 C26 153.3(4) . . ?
O32 Cs2 C26 139.9(2) . . ?
O13 Cs2 C26 118.0(3) 6_556 . ?
O1WA Cs2 C27 135.5(7) . . ?
O12 Cs2 C27 68.3(3) 6_556 . ?
O3 Cs2 C27 137.7(3) . . ?
O31 Cs2 C27 88.3(2) . . ?
O3W Cs2 C27 80.2(3) . . ?
O1W Cs2 C27 141.2(4) . . ?
O32 Cs2 C27 125.6(2) . . ?
O13 Cs2 C27 98.0(3) 6_556 . ?
C26 Cs2 C27 21.1(3) . . ?
O1WA Cs2 C25 157.5(9) . . ?
O12 Cs2 C25 102.5(3) 6_556 . ?
O3 Cs2 C25 100.0(3) . . ?
O31 Cs2 C25 90.1(2) . . ?
O3W Cs2 C25 77.5(2) . . ?
O1W Cs2 C25 173.0(5) . . ?
O32 Cs2 C25 127.6(2) . . ?
O13 Cs2 C25 135.5(3) 6_556 . ?
C26 Cs2 C25 23.0(3) . . ?
C27 Cs2 C25 38.8(3) . . ?
O1WA Cs2 C31 93.1(9) . . ?
O12 Cs2 C31 114.0(2) 6_556 . ?
O3 Cs2 C31 94.6(2) . . ?
O31 Cs2 C31 20.15(17) . . ?
O3W Cs2 C31 172.6(2) . . ?
O1W Cs2 C31 77.6(4) . . ?
O32 Cs2 C31 19.95(18) . . ?
O13 Cs2 C31 65.75(19) 6_556 . ?
C26 Cs2 C31 119.9(3) . . ?
C27 Cs2 C31 106.9(2) . . ?
C25 Cs2 C31 109.4(2) . . ?
O22 Cs3 O2 137.1(2) 7_566 . ?
O22 Cs3 O3W 82.4(2) 7_566 . ?
O2 Cs3 O3W 57.5(3) . . ?
O22 Cs3 O3 141.25(19) 7_566 . ?
O2 Cs3 O3 50.8(2) . . ?
O3W Cs3 O3 79.2(3) . . ?
O22 Cs3 O2W 88.7(3) 7_566 . ?
O2 Cs3 O2W 125.9(3) . . ?
O3W Cs3 O2W 126.4(3) . . ?
O3 Cs3 O2W 75.7(3) . . ?
O22 Cs3 O53 72.84(19) 7_566 . ?
O2 Cs3 O53 87.2(2) . . ?
O3W Cs3 O53 83.7(3) . . ?
O3 Cs3 O53 137.38(19) . . ?
O2W Cs3 O53 142.8(3) . . ?
O22 Cs3 C57 97.2(2) 7_566 . ?
O2 Cs3 C57 117.4(3) . . ?
O3W Cs3 C57 164.8(3) . . ?
O3 Cs3 C57 109.1(2) . . ?
O2W Cs3 C57 68.7(3) . . ?
O53 Cs3 C57 81.7(2) . . ?
O22 Cs3 C58 87.0(2) 7_566 . ?
O2 Cs3 C58 115.3(2) . . ?
O3W Cs3 C58 143.2(3) . . ?
O3 Cs3 C58 126.8(2) . . ?
O2W Cs3 C58 88.3(3) . . ?
O53 Cs3 C58 59.49(19) . . ?
C57 Cs3 C58 22.5(2) . . ?
O22 Cs3 C53 98.9(2) 7_566 . ?
O2 Cs3 C53 94.0(2) . . ?
O3W Cs3 C53 126.1(2) . . ?
O3 Cs3 C53 119.52(19) . . ?
O2W Cs3 C53 107.5(3) . . ?
O53 Cs3 C53 47.17(17) . . ?
C57 Cs3 C53 38.8(2) . . ?
C58 Cs3 C53 22.5(2) . . ?
O22 Cs3 C56 119.4(2) 7_566 . ?
O2 Cs3 C56 98.2(2) . . ?
O3W Cs3 C56 155.4(3) . . ?
O3 Cs3 C56 88.2(2) . . ?
O2W Cs3 C56 69.3(3) . . ?
O53 Cs3 C56 91.71(19) . . ?
C57 Cs3 C56 22.4(2) . . ?
C58 Cs3 C56 39.3(2) . . ?
C53 Cs3 C56 44.5(2) . . ?
O22 Cs3 C55 131.9(2) 7_566 . ?
O2 Cs3 C55 79.1(3) . . ?
O3W Cs3 C55 134.6(3) . . ?
O3 Cs3 C55 83.7(2) . . ?
O2W Cs3 C55 88.5(3) . . ?
O53 Cs3 C55 81.2(2) . . ?
C57 Cs3 C55 38.3(3) . . ?
C58 Cs3 C55 44.9(2) . . ?
C53 Cs3 C55 37.7(2) . . ?
C56 Cs3 C55 21.4(2) . . ?
O22 Cs3 C54 120.3(2) 7_566 . ?
O2 Cs3 C54 76.4(2) . . ?
O3W Cs3 C54 122.4(2) . . ?
O3 Cs3 C54 98.27(19) . . ?
O2W Cs3 C54 107.7(3) . . ?
O53 Cs3 C54 59.62(18) . . ?
C57 Cs3 C54 45.2(2) . . ?
C58 Cs3 C54 39.2(2) . . ?
C53 Cs3 C54 21.6(2) . . ?
C56 Cs3 C54 38.5(2) . . ?
C55 Cs3 C54 21.8(2) . . ?
O12 Cs4 O43 139.5(2) 6_556 . ?
O12 Cs4 O3W 67.9(3) 6_556 . ?
O43 Cs4 O3W 109.1(3) . . ?
O12 Cs4 O22 137.3(2) 6_556 7_566 ?
O43 Cs4 O22 78.5(2) . 7_566 ?
O3W Cs4 O22 83.0(2) . 7_566 ?
O12 Cs4 O5W 90.9(3) 6_556 . ?
O43 Cs4 O5W 126.0(3) . . ?
O3W Cs4 O5W 107.7(3) . . ?
O22 Cs4 O5W 68.3(3) 7_566 . ?
O12 Cs4 C48 126.5(3) 6_556 . ?
O43 Cs4 C48 59.9(2) . . ?
O3W Cs4 C48 165.6(3) . . ?
O22 Cs4 C48 85.4(3) 7_566 . ?
O5W Cs4 C48 75.6(3) . . ?
O12 Cs4 C47 109.5(3) 6_556 . ?
O43 Cs4 C47 82.1(3) . . ?
O3W Cs4 C47 165.9(3) . . ?
O22 Cs4 C47 91.2(3) 7_566 . ?
O5W Cs4 C47 58.2(4) . . ?
C48 Cs4 C47 22.2(3) . . ?
O12 Cs4 O4W 68.2(2) 6_556 . ?
O43 Cs4 O4W 79.76(19) . . ?
O3W Cs4 O4W 49.4(2) . . ?
O22 Cs4 O4W 115.3(2) 7_566 . ?
O5W Cs4 O4W 153.0(3) . . ?
C48 Cs4 O4W 130.4(2) . . ?
C47 Cs4 O4W 143.8(3) . . ?
O12 Cs4 C43 118.5(2) 6_556 . ?
O43 Cs4 C43 49.01(19) . . ?
O3W Cs4 C43 154.9(3) . . ?
O22 Cs4 C43 101.2(2) 7_566 . ?
O5W Cs4 C43 96.7(3) . . ?
C48 Cs4 C43 22.8(3) . . ?
C47 Cs4 C43 39.0(3) . . ?
O4W Cs4 C43 108.2(2) . . ?
O12 Cs4 C46 89.2(3) 6_556 . ?
O43 Cs4 C46 92.9(3) . . ?
O3W Cs4 C46 155.9(4) . . ?
O22 Cs4 C46 111.7(4) 7_566 . ?
O5W Cs4 C46 63.8(4) . . ?
C48 Cs4 C46 38.2(3) . . ?
C47 Cs4 C46 21.6(3) . . ?
O4W Cs4 C46 129.7(4) . . ?
C43 Cs4 C46 44.1(3) . . ?
O12 Cs4 O1WA 57.1(4) 6_556 . ?
O43 Cs4 O1WA 163.0(5) . . ?
O3W Cs4 O1WA 71.0(5) . . ?
O22 Cs4 O1WA 84.7(5) 7_566 . ?
O5W Cs4 O1WA 42.8(5) . . ?
C48 Cs4 O1WA 116.5(5) . . ?
C47 Cs4 O1WA 95.8(5) . . ?
O4W Cs4 O1WA 110.2(5) . . ?
C43 Cs4 O1WA 133.8(5) . . ?
C46 Cs4 O1WA 90.9(6) . . ?
O12 Cs4 C45 83.3(3) 6_556 . ?
O43 Cs4 C45 84.5(3) . . ?
O3W Cs4 C45 148.6(3) . . ?
O22 Cs4 C45 128.1(3) 7_566 . ?
O5W Cs4 C45 84.1(4) . . ?
C48 Cs4 C45 44.4(3) . . ?
C47 Cs4 C45 37.7(4) . . ?
O4W Cs4 C45 109.1(4) . . ?
C43 Cs4 C45 37.8(3) . . ?
C46 Cs4 C45 20.9(4) . . ?
O1WA Cs4 C45 104.2(6) . . ?
O21 Cs5 O6W 131.9(2) 7_566 . ?
O21 Cs5 O53 92.03(19) 7_566 . ?
O6W Cs5 O53 89.25(19) . . ?
O21 Cs5 O43 89.35(18) 7_566 . ?
O6W Cs5 O43 51.34(18) . . ?
O53 Cs5 O43 122.66(17) . . ?
O21 Cs5 O52 126.18(17) 7_566 . ?
O6W Cs5 O52 90.21(19) . . ?
O53 Cs5 O52 50.73(17) . . ?
O43 Cs5 O52 141.25(17) . . ?
O21 Cs5 O22 40.61(15) 7_566 7_566 ?
O6W Cs5 O22 95.52(19) . 7_566 ?
O53 Cs5 O22 71.94(18) . 7_566 ?
O43 Cs5 O22 72.82(18) . 7_566 ?
O52 Cs5 O22 122.30(17) . 7_566 ?
O21 Cs5 O42 114.88(17) 7_566 . ?
O6W Cs5 O42 62.45(19) . . ?
O53 Cs5 O42 149.51(18) . . ?
O43 Cs5 O42 48.44(17) . . ?
O52 Cs5 O42 114.24(16) . . ?
O22 Cs5 O42 119.10(17) 7_566 . ?
O21 Cs5 C36 97.1(2) 7_566 7_566 ?
O6W Cs5 C36 123.2(3) . 7_566 ?
O53 Cs5 C36 120.1(3) . 7_566 ?
O43 Cs5 C36 116.5(3) . 7_566 ?
O52 Cs5 C36 77.8(3) . 7_566 ?
O22 Cs5 C36 137.7(2) 7_566 7_566 ?
O42 Cs5 C36 72.6(3) . 7_566 ?
O21 Cs5 C35 86.2(2) 7_566 7_566 ?
O6W Cs5 C35 120.2(3) . 7_566 ?
O53 Cs5 C35 141.0(3) . 7_566 ?
O43 Cs5 C35 96.3(3) . 7_566 ?
O52 Cs5 C35 100.5(3) . 7_566 ?
O22 Cs5 C35 124.1(2) 7_566 7_566 ?
O42 Cs5 C35 59.6(3) . 7_566 ?
C36 Cs5 C35 23.0(3) 7_566 7_566 ?
O21 Cs5 C21 20.52(17) 7_566 7_566 ?
O6W Cs5 C21 114.2(2) . 7_566 ?
O53 Cs5 C21 80.9(2) . 7_566 ?
O43 Cs5 C21 81.2(2) . 7_566 ?
O52 Cs5 C21 126.11(19) . 7_566 ?
O22 Cs5 C21 20.11(17) 7_566 7_566 ?
O42 Cs5 C21 119.65(19) . 7_566 ?
C36 Cs5 C21 117.6(3) 7_566 7_566 ?
C35 Cs5 C21 105.8(2) 7_566 7_566 ?
O21 Cs5 C37 85.9(2) 7_566 7_566 ?
O6W Cs5 C37 140.5(2) . 7_566 ?
O53 Cs5 C37 102.0(3) . 7_566 ?
O43 Cs5 C37 135.2(3) . 7_566 ?
O52 Cs5 C37 69.8(2) . 7_566 ?
O22 Cs5 C37 124.0(2) 7_566 7_566 ?
O42 Cs5 C37 94.3(3) . 7_566 ?
C36 Cs5 C37 21.9(3) 7_566 7_566 ?
C35 Cs5 C37 39.0(4) 7_566 7_566 ?
C21 Cs5 C37 105.0(2) 7_566 7_566 ?
O21 Cs5 C34 64.1(2) 7_566 7_566 ?
O6W Cs5 C34 134.0(2) . 7_566 ?
O53 Cs5 C34 136.5(2) . 7_566 ?
O43 Cs5 C34 94.4(2) . 7_566 ?
O52 Cs5 C34 113.7(2) . 7_566 ?
O22 Cs5 C34 102.4(2) 7_566 7_566 ?
O42 Cs5 C34 71.9(2) . 7_566 ?
C36 Cs5 C34 39.0(3) 7_566 7_566 ?
C35 Cs5 C34 22.1(3) 7_566 7_566 ?
C21 Cs5 C34 83.7(2) 7_566 7_566 ?
C37 Cs5 C34 44.3(3) 7_566 7_566 ?
O7W Cs6 O32 103.5(5) . 8_665 ?
O7W Cs6 O52 125.9(6) . . ?
O32 Cs6 O52 125.64(17) 8_665 . ?
O7W Cs6 O13 133.1(6) . 3_655 ?
O32 Cs6 O13 64.9(2) 8_665 3_655 ?
O52 Cs6 O13 91.4(2) . 3_655 ?
O7W Cs6 O6W 92.4(4) . . ?
O32 Cs6 O6W 65.37(19) 8_665 . ?
O52 Cs6 O6W 89.24(18) . . ?
O13 Cs6 O6W 118.2(2) 3_655 . ?
O7W Cs6 O33 54.1(4) . 8_665 ?
O32 Cs6 O33 49.6(2) 8_665 8_665 ?
O52 Cs6 O33 157.38(19) . 8_665 ?
O13 Cs6 O33 102.7(2) 3_655 8_665 ?
O6W Cs6 O33 68.56(18) . 8_665 ?
O7W Cs6 O53 79.1(6) . . ?
O32 Cs6 O53 145.68(16) 8_665 . ?
O52 Cs6 O53 47.94(16) . . ?
O13 Cs6 O53 136.92(18) 3_655 . ?
O6W Cs6 O53 80.38(18) . . ?
O33 Cs6 O53 120.41(16) 8_665 . ?
O7W Cs6 O1W 160.1(5) . 8_665 ?
O32 Cs6 O1W 56.8(3) 8_665 8_665 ?
O52 Cs6 O1W 71.5(3) . 8_665 ?
O13 Cs6 O1W 45.3(3) 3_655 8_665 ?
O6W Cs6 O1W 77.2(3) . 8_665 ?
O33 Cs6 O1W 106.1(3) 8_665 8_665 ?
O53 Cs6 O1W 115.0(3) . 8_665 ?
O7W Cs6 C15 85.6(4) . 3_655 ?
O32 Cs6 C15 136.8(2) 8_665 3_655 ?
O52 Cs6 C15 74.1(2) . 3_655 ?
O13 Cs6 C15 78.0(2) 3_655 3_655 ?
O6W Cs6 C15 157.6(2) . 3_655 ?
O33 Cs6 C15 125.8(3) 8_665 3_655 ?
O53 Cs6 C15 77.3(2) . 3_655 ?
O1W Cs6 C15 110.4(4) 8_665 3_655 ?
O7W Cs6 C17 62.7(5) . 3_655 ?
O32 Cs6 C17 109.6(2) 8_665 3_655 ?
O52 Cs6 C17 112.2(2) . 3_655 ?
O13 Cs6 C17 78.3(2) 3_655 3_655 ?
O6W Cs6 C17 153.5(2) . 3_655 ?
O33 Cs6 C17 88.3(2) 8_665 3_655 ?
O53 Cs6 C17 102.0(2) . 3_655 ?
O1W Cs6 C17 123.3(3) 8_665 3_655 ?
C15 Cs6 C17 38.0(3) 3_655 3_655 ?
O7W Cs6 C16 64.5(4) . 3_655 ?
O32 Cs6 C16 130.9(2) 8_665 3_655 ?
O52 Cs6 C16 93.5(3) . 3_655 ?
O13 Cs6 C16 88.5(2) 3_655 3_655 ?
O6W Cs6 C16 153.1(2) . 3_655 ?
O33 Cs6 C16 104.4(3) 8_665 3_655 ?
O53 Cs6 C16 81.7(2) . 3_655 ?
O1W Cs6 C16 128.9(4) 8_665 3_655 ?
C15 Cs6 C16 22.5(3) 3_655 3_655 ?
C17 Cs6 C16 21.3(3) 3_655 3_655 ?
O7W Cs6 C31 89.7(5) . 8_665 ?
O32 Cs6 C31 18.18(19) 8_665 8_665 ?
O52 Cs6 C31 142.7(2) . 8_665 ?
O13 Cs6 C31 66.3(2) 3_655 8_665 ?
O6W Cs6 C31 77.1(2) . 8_665 ?
O33 Cs6 C31 38.6(2) 8_665 8_665 ?
O53 Cs6 C31 154.39(19) . 8_665 ?
O1W Cs6 C31 71.7(3) 8_665 8_665 ?
C15 Cs6 C31 125.1(2) 3_655 8_665 ?
C17 Cs6 C31 92.9(2) 3_655 8_665 ?
C16 Cs6 C31 114.2(3) 3_655 8_665 ?
C1 O1 Pd1 114.5(7) . . ?
C1 O2 Cs3 108.6(8) . . ?
C2 O3 Cs1 136.8(7) . . ?
C2 O3 Cs2 119.0(7) . . ?
Cs1 O3 Cs2 87.28(19) . . ?
C2 O3 Cs3 109.9(6) . . ?
Cs1 O3 Cs3 99.41(19) . . ?
Cs2 O3 Cs3 96.32(19) . . ?
O2 C1 O1 125.5(11) . . ?
O2 C1 C2 120.2(10) . . ?
O1 C1 C2 114.1(9) . . ?
O2 C1 Cs3 53.4(7) . . ?
O1 C1 Cs3 138.5(8) . . ?
C2 C1 Cs3 80.7(6) . . ?
O3 C2 N1 129.4(9) . . ?
O3 C2 C1 117.5(9) . . ?
N1 C2 C1 113.1(9) . . ?
O3 C2 Cs2 44.5(6) . . ?
N1 C2 Cs2 130.3(6) . . ?
C1 C2 Cs2 96.0(6) . . ?
O3 C2 Cs3 52.5(5) . . ?
N1 C2 Cs3 148.5(7) . . ?
C1 C2 Cs3 75.5(5) . . ?
Cs2 C2 Cs3 75.63(18) . . ?
C2 N1 C3 115.1(7) . . ?
C2 N1 Pd1 115.5(6) . . ?
C3 N1 Pd1 129.2(5) . . ?
C4 C3 C8 120.8(9) . . ?
C4 C3 N1 120.1(8) . . ?
C8 C3 N1 119.0(8) . . ?
C4 C3 Cs1 70.8(5) . . ?
C8 C3 Cs1 88.0(5) . . ?
N1 C3 Cs1 110.4(5) . . ?
C3 C4 C5 119.1(9) . . ?
C3 C4 C10 121.0(9) . . ?
C5 C4 C10 119.9(9) . . ?
C3 C4 Cs1 87.1(5) . . ?
C5 C4 Cs1 82.0(6) . . ?
C10 C4 Cs1 100.5(6) . . ?
C6 C5 C4 120.3(9) . . ?
C6 C5 Cs1 86.4(6) . . ?
C4 C5 Cs1 74.9(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
Cs1 C5 H5 109.0 . . ?
C7 C6 C5 120.4(9) . . ?
C7 C6 Cs1 86.6(6) . . ?
C5 C6 Cs1 71.7(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
Cs1 C6 H6 112.1 . . ?
C6 C7 C8 120.5(10) . . ?
C6 C7 Cs1 72.8(6) . . ?
C8 C7 Cs1 78.8(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
Cs1 C7 H7 119.6 . . ?
C7 C8 C3 118.6(9) . . ?
C7 C8 C9 121.2(9) . . ?
C3 C8 C9 120.1(10) . . ?
C7 C8 Cs1 80.4(5) . . ?
C3 C8 Cs1 70.5(5) . . ?
C9 C8 Cs1 117.0(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O11 Pd1 112.7(6) . . ?
C11 O12 Cs2 122.4(7) . 6_656 ?
C11 O12 Cs4 121.6(7) . 6_656 ?
Cs2 O12 Cs4 108.4(2) 6_656 6_656 ?
C12 O13 Cs6 137.0(6) . 3_645 ?
C12 O13 Cs2 107.1(6) . 6_656 ?
Cs6 O13 Cs2 112.2(2) 3_645 6_656 ?
O12 C11 O11 121.3(10) . . ?
O12 C11 C12 121.1(10) . . ?
O11 C11 C12 117.6(8) . . ?
O12 C11 Cs4 42.0(5) . 6_656 ?
O11 C11 Cs4 100.6(6) . 6_656 ?
C12 C11 Cs4 125.0(6) . 6_656 ?
O12 C11 Cs2 41.3(6) . 6_656 ?
O11 C11 Cs2 148.2(7) . 6_656 ?
C12 C11 Cs2 86.3(5) . 6_656 ?
Cs4 C11 Cs2 78.88(18) 6_656 6_656 ?
O13 C12 N11 126.4(9) . . ?
O13 C12 C11 119.4(8) . . ?
N11 C12 C11 114.2(8) . . ?
C12 N11 C13 116.9(7) . . ?
C12 N11 Pd1 113.5(6) . . ?
C13 N11 Pd1 129.1(6) . . ?
C14 C13 C18 120.9(9) . . ?
C14 C13 N11 119.9(8) . . ?
C18 C13 N11 119.2(8) . . ?
C14 C13 Cs6 76.8(5) . 3_645 ?
C18 C13 Cs6 78.0(5) . 3_645 ?
N11 C13 Cs6 114.8(5) . 3_645 ?
C15 C14 C13 119.9(10) . . ?
C15 C14 C20 119.3(10) . . ?
C13 C14 C20 120.8(9) . . ?
C15 C14 Cs6 77.7(6) . 3_645 ?
C13 C14 Cs6 81.7(5) . 3_645 ?
C20 C14 Cs6 108.9(6) . 3_645 ?
C14 C15 C16 120.2(10) . . ?
C14 C15 Cs6 80.8(6) . 3_645 ?
C16 C15 Cs6 79.6(7) . 3_645 ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
Cs6 C15 H15 110.0 3_645 . ?
C17 C16 C15 117.7(11) . . ?
C17 C16 Cs6 79.0(7) . 3_645 ?
C15 C16 Cs6 77.9(7) . 3_645 ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
Cs6 C16 H16 112.7 3_645 . ?
C16 C17 C18 123.3(11) . . ?
C16 C17 Cs6 79.6(6) . 3_645 ?
C18 C17 Cs6 81.4(6) . 3_645 ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
Cs6 C17 H17 110.3 3_645 . ?
C17 C18 C13 117.9(9) . . ?
C17 C18 C19 122.2(9) . . ?
C13 C18 C19 119.9(9) . . ?
C17 C18 Cs6 77.1(6) . 3_645 ?
C13 C18 Cs6 80.5(5) . 3_645 ?
C19 C18 Cs6 110.1(6) . 3_645 ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O21 Pd2 114.0(6) . . ?
C21 O21 Cs5 102.0(5) . 7_565 ?
Pd2 O21 Cs5 143.8(3) . 7_565 ?
C21 O22 Cs3 122.9(6) . 7_565 ?
C21 O22 Cs4 136.6(6) . 7_565 ?
Cs3 O22 Cs4 92.97(17) 7_565 7_565 ?
C21 O22 Cs5 94.0(6) . 7_565 ?
Cs3 O22 Cs5 108.7(2) 7_565 7_565 ?
Cs4 O22 Cs5 96.5(2) 7_565 7_565 ?
O22 C21 O21 123.2(9) . . ?
O22 C21 C22 120.0(9) . . ?
O21 C21 C22 116.8(7) . . ?
O22 C21 Cs5 65.9(6) . 7_565 ?
O21 C21 Cs5 57.4(5) . 7_565 ?
C22 C21 Cs5 173.2(6) . 7_565 ?
O22 C21 Cs3 41.6(5) . 7_565 ?
O21 C21 Cs3 132.9(6) . 7_565 ?
C22 C21 Cs3 95.5(5) . 7_565 ?
Cs5 C21 Cs3 87.34(19) 7_565 7_565 ?
O23 C22 N21 126.2(9) . . ?
O23 C22 C21 120.7(8) . . ?
N21 C22 C21 113.2(8) . . ?
C22 N21 C23 119.1(8) . . ?
C22 N21 Pd2 113.3(6) . . ?
C23 N21 Pd2 127.5(6) . . ?
C24 C23 C28 123.0(10) . . ?
C24 C23 N21 118.1(9) . . ?
C28 C23 N21 118.9(10) . . ?
C24 C23 Cs2 78.1(5) . . ?
C28 C23 Cs2 74.7(5) . . ?
N21 C23 Cs2 118.0(5) . . ?
C23 C24 C25 114.2(11) . . ?
C23 C24 C30 124.3(9) . . ?
C25 C24 C30 121.5(12) . . ?
C23 C24 Cs2 80.5(6) . . ?
C25 C24 Cs2 69.7(6) . . ?
C30 C24 Cs2 118.8(7) . . ?
C26 C25 C24 120.6(12) . . ?
C26 C25 Cs2 75.9(7) . . ?
C24 C25 Cs2 87.5(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
Cs2 C25 H25 106.8 . . ?
C27 C26 C25 121.3(12) . . ?
C27 C26 Cs2 80.7(8) . . ?
C25 C26 Cs2 81.0(7) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
Cs2 C26 H26 108.9 . . ?
C26 C27 C28 123.1(12) . . ?
C26 C27 Cs2 78.2(8) . . ?
C28 C27 Cs2 86.4(6) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
Cs2 C27 H27 106.3 . . ?
C27 C28 C23 117.6(11) . . ?
C27 C28 C29 125.4(11) . . ?
C23 C28 C29 117.0(10) . . ?
C27 C28 Cs2 71.4(6) . . ?
C23 C28 Cs2 83.7(6) . . ?
C29 C28 Cs2 115.3(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O31 Pd2 114.4(6) . . ?
C31 O31 Cs2 104.8(5) . . ?
Pd2 O31 Cs2 140.7(3) . . ?
C31 O32 Cs6 110.8(6) . 8_655 ?
C31 O32 Cs1 155.9(6) . . ?
Cs6 O32 Cs1 92.57(16) 8_655 . ?
C31 O32 Cs2 93.3(6) . . ?
Cs6 O32 Cs2 118.8(2) 8_655 . ?
Cs1 O32 Cs2 79.78(18) . . ?
C32 O33 Cs6 103.6(6) . 8_655 ?
O32 C31 O31 121.6(10) . . ?
O32 C31 C32 121.9(9) . . ?
O31 C31 C32 116.3(7) . . ?
O32 C31 Cs2 66.8(6) . . ?
O31 C31 Cs2 55.0(5) . . ?
C32 C31 Cs2 171.3(6) . . ?
O32 C31 Cs6 51.0(5) . 8_655 ?
O31 C31 Cs6 136.6(6) . 8_655 ?
C32 C31 Cs6 88.7(5) . 8_655 ?
Cs2 C31 Cs6 97.8(2) . 8_655 ?
O33 C32 N31 128.5(10) . . ?
O33 C32 C31 118.8(8) . . ?
N31 C32 C31 112.6(8) . . ?
C32 N31 C33 118.9(8) . . ?
C32 N31 Pd2 114.3(6) . . ?
C33 N31 Pd2 126.8(6) . . ?
C38 C33 C34 121.3(9) . . ?
C38 C33 N31 119.4(9) . . ?
C34 C33 N31 119.2(9) . . ?
C38 C33 Cs5 78.3(5) . 7_565 ?
C34 C33 Cs5 72.2(5) . 7_565 ?
N31 C33 Cs5 118.3(5) . 7_565 ?
C35 C34 C33 118.6(12) . . ?
C35 C34 C40 120.7(13) . . ?
C33 C34 C40 120.7(11) . . ?
C35 C34 Cs5 71.1(6) . 7_565 ?
C33 C34 Cs5 86.5(5) . 7_565 ?
C40 C34 Cs5 114.7(8) . 7_565 ?
C36 C35 C34 119.2(13) . . ?
C36 C35 Cs5 76.7(7) . 7_565 ?
C34 C35 Cs5 86.8(6) . 7_565 ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
Cs5 C35 H35 106.4 7_565 . ?
C37 C36 C35 120.9(11) . . ?
C37 C36 Cs5 86.6(7) . 7_565 ?
C35 C36 Cs5 80.3(7) . 7_565 ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
Cs5 C36 H36 103.3 7_565 . ?
C36 C37 C38 121.3(12) . . ?
C36 C37 Cs5 71.5(7) . 7_565 ?
C38 C37 Cs5 87.6(6) . 7_565 ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
Cs5 C37 H37 111.5 7_565 . ?
C33 C38 C37 118.7(11) . . ?
C33 C38 C39 121.0(9) . . ?
C37 C38 C39 120.3(11) . . ?
C33 C38 Cs5 81.3(5) . 7_565 ?
C37 C38 Cs5 71.3(6) . 7_565 ?
C39 C38 Cs5 118.6(7) . 7_565 ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O41 Pd3 114.6(6) . . ?
C41 O42 Cs1 133.4(6) . 8_665 ?
C41 O42 Cs5 112.3(6) . . ?
Cs1 O42 Cs5 93.28(16) 8_665 . ?
C42 O43 Cs4 134.8(6) . . ?
C42 O43 Cs5 118.0(6) . . ?
Cs4 O43 Cs5 99.32(19) . . ?
O42 C41 O41 123.5(9) . . ?
O42 C41 C42 121.3(8) . . ?
O41 C41 C42 115.3(7) . . ?
O42 C41 Cs1 33.9(5) . 8_665 ?
O41 C41 Cs1 121.9(6) . 8_665 ?
C42 C41 Cs1 111.1(5) . 8_665 ?
O43 C42 N41 127.2(8) . . ?
O43 C42 C41 118.4(8) . . ?
N41 C42 C41 114.3(7) . . ?
C42 N41 C43 119.9(7) . . ?
C42 N41 Pd3 114.3(6) . . ?
C43 N41 Pd3 125.5(5) . . ?
C44 C43 C48 123.8(10) . . ?
C44 C43 N41 119.0(10) . . ?
C48 C43 N41 117.3(9) . . ?
C44 C43 Cs4 86.4(6) . . ?
C48 C43 Cs4 74.8(5) . . ?
N41 C43 Cs4 108.9(5) . . ?
C43 C44 C45 115.1(14) . . ?
C43 C44 C50 124.2(11) . . ?
C45 C44 C50 120.7(14) . . ?
C43 C44 Cs4 72.9(6) . . ?
C45 C44 Cs4 77.6(7) . . ?
C50 C44 Cs4 119.4(8) . . ?
C46 C45 C44 119.1(14) . . ?
C46 C45 Cs4 74.1(9) . . ?
C44 C45 Cs4 79.5(7) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
Cs4 C45 H45 116.8 . . ?
C47 C46 C45 123.3(14) . . ?
C47 C46 Cs4 76.1(9) . . ?
C45 C46 Cs4 85.0(8) . . ?
C47 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
Cs4 C46 H46 110.2 . . ?
C46 C47 C48 119.6(15) . . ?
C46 C47 Cs4 82.3(8) . . ?
C48 C47 Cs4 77.8(7) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
Cs4 C47 H47 110.1 . . ?
C47 C48 C43 119.1(13) . . ?
C47 C48 C49 120.6(13) . . ?
C43 C48 C49 120.3(10) . . ?
C47 C48 Cs4 80.0(7) . . ?
C43 C48 Cs4 82.4(6) . . ?
C49 C48 Cs4 106.0(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O51 Pd4 114.3(5) . . ?
C51 O52 Cs6 115.3(6) . . ?
C51 O52 Cs5 106.4(6) . . ?
Cs6 O52 Cs5 88.47(17) . . ?
C52 O53 Cs5 109.4(5) . . ?
C52 O53 Cs3 129.8(6) . . ?
Cs5 O53 Cs3 104.0(2) . . ?
C52 O53 Cs6 102.6(6) . . ?
Cs5 O53 Cs6 82.53(15) . . ?
Cs3 O53 Cs6 118.20(18) . . ?
O52 C51 O51 123.5(9) . . ?
O52 C51 C52 120.6(8) . . ?
O51 C51 C52 115.8(7) . . ?
O52 C51 Cs5 55.8(5) . . ?
O51 C51 Cs5 141.2(6) . . ?
C52 C51 Cs5 77.9(5) . . ?
O52 C51 Cs6 48.1(5) . . ?
O51 C51 Cs6 140.8(6) . . ?
C52 C51 Cs6 86.1(5) . . ?
Cs5 C51 Cs6 72.00(15) . . ?
O53 C52 N51 128.3(8) . . ?
O53 C52 C51 119.3(8) . . ?
N51 C52 C51 112.4(7) . . ?
O53 C52 Cs5 52.8(5) . . ?
N51 C52 Cs5 142.1(6) . . ?
C51 C52 Cs5 78.4(5) . . ?
C52 N51 C53 120.2(7) . . ?
C52 N51 Pd4 115.9(6) . . ?
C53 N51 Pd4 123.6(5) . . ?
C54 C53 C58 122.7(8) . . ?
C54 C53 N51 119.8(8) . . ?
C58 C53 N51 117.4(8) . . ?
C54 C53 Cs3 81.9(5) . . ?
C58 C53 Cs3 76.3(5) . . ?
N51 C53 Cs3 114.6(5) . . ?
C53 C54 C55 117.3(9) . . ?
C53 C54 C60 123.2(9) . . ?
C55 C54 C60 119.5(10) . . ?
C53 C54 Cs3 76.5(5) . . ?
C55 C54 Cs3 78.8(6) . . ?
C60 C54 Cs3 114.5(8) . . ?
C56 C55 C54 122.3(10) . . ?
C56 C55 Cs3 77.2(7) . . ?
C54 C55 Cs3 79.3(6) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
Cs3 C55 H55 114.9 . . ?
C55 C56 C57 119.3(9) . . ?
C55 C56 Cs3 81.5(6) . . ?
C57 C56 Cs3 75.5(6) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
Cs3 C56 H56 113.3 . . ?
C58 C57 C56 120.8(9) . . ?
C58 C57 Cs3 79.4(5) . . ?
C56 C57 Cs3 82.2(6) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
Cs3 C57 H57 108.9 . . ?
C57 C58 C53 117.6(9) . . ?
C57 C58 C59 121.3(9) . . ?
C53 C58 C59 121.1(9) . . ?
C57 C58 Cs3 78.1(5) . . ?
C53 C58 Cs3 81.2(5) . . ?
C59 C58 Cs3 110.9(6) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1WA O1W Cs1 110(3) . . ?
O1WA O1W Cs2 61(2) . . ?
Cs1 O1W Cs2 88.7(5) . . ?
O1WA O1W Cs6 156(2) . 8_655 ?
Cs1 O1W Cs6 89.1(7) . 8_655 ?
Cs2 O1W Cs6 105.9(5) . 8_655 ?
O1W O1WA Cs2 103(3) . . ?
O1W O1WA Cs1 54(2) . . ?
Cs2 O1WA Cs1 87.4(8) . . ?
O1W O1WA Cs4 150(3) . . ?
Cs2 O1WA Cs4 91.5(10) . . ?
Cs1 O1WA Cs4 154.1(12) . . ?
Cs1 O2W Cs3 96.0(3) . . ?
Cs4 O3W Cs3 90.8(3) . . ?
Cs4 O3W Cs2 98.0(3) . . ?
Cs3 O3W Cs2 92.7(3) . . ?
Cs1 O6W Cs5 98.2(2) 8_665 . ?
Cs1 O6W Cs6 89.5(2) 8_665 . ?
Cs5 O6W Cs6 87.89(18) . . ?

_refine_diff_density_max         3.025
_refine_diff_density_min         -4.547
_refine_diff_density_rms         0.268

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 992680'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ff546orang1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 N4 Na4 O14 Pd2'
_chemical_formula_sum            'C40 H40 N4 Na4 O14 Pd2'
_chemical_formula_weight         1105.52

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.4083(6)
_cell_length_b                   22.4457(12)
_cell_length_c                   13.4740(4)
_cell_angle_alpha                90
_cell_angle_beta                 124.4800(10)
_cell_angle_gamma                90
_cell_volume                     4090.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      28.28


_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.998
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23741
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.758
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 0.860
_reflns_number_total             7475
_reflns_number_gt                7363
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.668
_reflns_Friedel_fraction_max     0.665
_reflns_Friedel_fraction_full    0.723

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+13.4385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7475
_refine_ls_number_parameters     578
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.00293(3) 0.36662(2) -0.75399(3) 0.01091(11) Uani 1 1 d . . . . .
Pd2 Pd 0.51502(3) 0.38161(2) -0.72944(3) 0.00919(11) Uani 1 1 d . . . . .
N1 N 0.1407(4) 0.3614(2) -0.6099(4) 0.0123(10) Uani 1 1 d . . . . .
O1 O 0.0291(3) 0.28400(19) -0.7843(4) 0.0168(9) Uani 1 1 d . . . . .
O2 O 0.1455(3) 0.21428(19) -0.6991(4) 0.0204(9) Uani 1 1 d . . . . .
O3 O 0.2696(3) 0.29289(19) -0.5213(4) 0.0166(9) Uani 1 1 d . . . . .
C1 C 0.1158(5) 0.2648(3) -0.7015(5) 0.0152(12) Uani 1 1 d . . . . .
C2 C 0.1836(4) 0.3091(3) -0.6005(5) 0.0125(11) Uani 1 1 d . . . . .
C3 C 0.2017(4) 0.4062(3) -0.5218(5) 0.0130(11) Uani 1 1 d . . . . .
C4 C 0.2711(4) 0.4372(3) -0.5317(5) 0.0126(11) Uani 1 1 d . . . . .
C5 C 0.3278(4) 0.4810(3) -0.4458(5) 0.0151(11) Uani 1 1 d . . . . .
H5 H 0.3749 0.5029 -0.4509 0.018 Uiso 1 1 calc R U . . .
C6 C 0.3165(4) 0.4932(3) -0.3537(5) 0.0163(12) Uani 1 1 d . . . . .
H6 H 0.3547 0.5237 -0.2971 0.020 Uiso 1 1 calc R U . . .
C7 C 0.2491(4) 0.4606(3) -0.3440(5) 0.0146(11) Uani 1 1 d . . . . .
H7 H 0.2422 0.4688 -0.2799 0.017 Uiso 1 1 calc R U . . .
C8 C 0.1919(4) 0.4163(3) -0.4269(5) 0.0124(11) Uani 1 1 d . . . . .
C9 C 0.2853(4) 0.4239(3) -0.6306(5) 0.0153(12) Uani 1 1 d . . . . .
H9A H 0.2393 0.3924 -0.6825 0.023 Uiso 1 1 calc R U . . .
H9B H 0.3533 0.4106 -0.5952 0.023 Uiso 1 1 calc R U . . .
H9C H 0.2723 0.4599 -0.6784 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1228(5) 0.3796(3) -0.4135(6) 0.0166(12) Uani 1 1 d . . . . .
H10A H 0.0890 0.3508 -0.4795 0.025 Uiso 1 1 calc R U . . .
H10B H 0.0739 0.4057 -0.4157 0.025 Uiso 1 1 calc R U . . .
H10C H 0.1602 0.3584 -0.3365 0.025 Uiso 1 1 calc R U . . .
N11 N -0.0593(3) 0.4448(2) -0.7426(4) 0.0118(10) Uani 1 1 d . . . . .
O11 O -0.1387(3) 0.3615(2) -0.9101(4) 0.0171(9) Uani 1 1 d . . . . .
O21 O -0.2735(3) 0.4166(2) -1.0308(4) 0.0207(10) Uani 1 1 d . . . . .
O31 O -0.1981(3) 0.5032(2) -0.8561(4) 0.0181(9) Uani 1 1 d . . . . .
C11 C -0.1922(4) 0.4089(3) -0.9363(5) 0.0157(12) Uani 1 1 d . . . . .
C12 C -0.1486(4) 0.4578(3) -0.8391(5) 0.0137(12) Uani 1 1 d . . . . .
C13 C -0.0206(4) 0.4873(3) -0.6477(5) 0.0117(11) Uani 1 1 d . . . . .
C14 C 0.0486(4) 0.5287(3) -0.6321(5) 0.0131(11) Uani 1 1 d . . . . .
C15 C 0.0820(4) 0.5722(3) -0.5443(5) 0.0153(12) Uani 1 1 d . . . . .
H15 H 0.1308 0.5998 -0.5318 0.018 Uiso 1 1 calc R U . . .
C16 C 0.0441(4) 0.5758(3) -0.4735(5) 0.0167(12) Uani 1 1 d . . . . .
H16 H 0.0656 0.6062 -0.4147 0.020 Uiso 1 1 calc R U . . .
C17 C -0.0255(4) 0.5339(3) -0.4913(5) 0.0153(11) Uani 1 1 d . . . . .
H17 H -0.0511 0.5360 -0.4433 0.018 Uiso 1 1 calc R U . . .
C18 C -0.0587(4) 0.4891(3) -0.5773(5) 0.0131(11) Uani 1 1 d . . . . .
C19 C 0.0826(4) 0.5288(3) -0.7150(5) 0.0150(11) Uani 1 1 d . . . . .
H19A H 0.0522 0.4954 -0.7714 0.023 Uiso 1 1 calc R U . . .
H19B H 0.1547 0.5249 -0.6675 0.023 Uiso 1 1 calc R U . . .
H19C H 0.0631 0.5664 -0.7600 0.023 Uiso 1 1 calc R U . . .
C20 C -0.1386(4) 0.4465(3) -0.5988(5) 0.0156(12) Uani 1 1 d . . . . .
H20A H -0.1529 0.4181 -0.6620 0.023 Uiso 1 1 calc R U . . .
H20B H -0.1986 0.4689 -0.6239 0.023 Uiso 1 1 calc R U . . .
H20C H -0.1159 0.4248 -0.5242 0.023 Uiso 1 1 calc R U . . .
N12 N 0.5038(4) 0.3752(2) -0.8862(4) 0.0100(10) Uani 1 1 d . . . . .
O12 O 0.5853(3) 0.45779(18) -0.7167(4) 0.0130(8) Uani 1 1 d . . . . .
O22 O 0.6244(3) 0.51332(18) -0.8208(4) 0.0149(8) Uani 1 1 d . . . . .
O32 O 0.5393(3) 0.43075(18) -1.0018(3) 0.0150(8) Uani 1 1 d . . . . .
C21 C 0.5880(4) 0.4691(3) -0.8094(5) 0.0132(11) Uani 1 1 d . . . . .
C22 C 0.5407(4) 0.4221(3) -0.9091(5) 0.0113(11) Uani 1 1 d . . . . .
C23 C 0.4647(4) 0.3286(2) -0.9728(5) 0.0101(10) Uani 1 1 d . . . . .
C24 C 0.3619(4) 0.3216(3) -1.0497(5) 0.0106(11) Uani 1 1 d . . . . .
C25 C 0.3228(4) 0.2765(3) -1.1352(5) 0.0149(11) Uani 1 1 d . . . . .
H25 H 0.2532 0.2711 -1.1865 0.018 Uiso 1 1 calc R U . . .
C26 C 0.3854(5) 0.2391(3) -1.1458(5) 0.0161(12) Uani 1 1 d . . . . .
H26 H 0.3588 0.2082 -1.2042 0.019 Uiso 1 1 calc R U . . .
C27 C 0.4871(4) 0.2475(3) -1.0703(5) 0.0140(11) Uani 1 1 d . . . . .
H27 H 0.5293 0.2219 -1.0781 0.017 Uiso 1 1 calc R U . . .
C28 C 0.5286(4) 0.2918(3) -0.9844(5) 0.0124(11) Uani 1 1 d . . . . .
C29 C 0.2956(4) 0.3646(3) -1.0432(5) 0.0134(11) Uani 1 1 d . . . . .
H29A H 0.2265 0.3534 -1.1022 0.020 Uiso 1 1 calc R U . . .
H29B H 0.3071 0.4048 -1.0610 0.020 Uiso 1 1 calc R U . . .
H29C H 0.3097 0.3638 -0.9622 0.020 Uiso 1 1 calc R U . . .
C30 C 0.6387(4) 0.3020(3) -0.9094(5) 0.0145(12) Uani 1 1 d . . . . .
H30A H 0.6550 0.3350 -0.8534 0.022 Uiso 1 1 calc R U . . .
H30B H 0.6600 0.3119 -0.9621 0.022 Uiso 1 1 calc R U . . .
H30C H 0.6725 0.2658 -0.8638 0.022 Uiso 1 1 calc R U . . .
N13 N 0.4453(3) 0.3105(2) -0.7156(4) 0.0109(9) Uani 1 1 d . . . . .
O13 O 0.5427(3) 0.40064(19) -0.5669(4) 0.0142(8) Uani 1 1 d . . . . .
O23 O 0.5180(3) 0.3655(2) -0.4314(4) 0.0178(9) Uani 1 1 d . . . . .
O33 O 0.4206(3) 0.26969(18) -0.5763(3) 0.0157(8) Uani 1 1 d . . . . .
C31 C 0.5081(4) 0.3618(3) -0.5292(5) 0.0131(11) Uani 1 1 d . . . . .
C32 C 0.4532(4) 0.3088(3) -0.6115(5) 0.0111(11) Uani 1 1 d . . . . .
C33 C 0.3917(4) 0.2631(2) -0.7994(5) 0.0113(11) Uani 1 1 d . . . . .
C34 C 0.2874(4) 0.2606(3) -0.8635(5) 0.0117(11) Uani 1 1 d . . . . .
C35 C 0.2387(4) 0.2138(3) -0.9445(5) 0.0143(11) Uani 1 1 d . . . . .
H35 H 0.1687 0.2114 -0.9889 0.017 Uiso 1 1 calc R U . . .
C36 C 0.2902(5) 0.1706(3) -0.9616(6) 0.0183(13) Uani 1 1 d . . . . .
H36 H 0.2556 0.1392 -1.0178 0.022 Uiso 1 1 calc R U . . .
C37 C 0.3926(4) 0.1733(3) -0.8964(5) 0.0155(12) Uani 1 1 d . . . . .
H37 H 0.4279 0.1437 -0.9080 0.019 Uiso 1 1 calc R U . . .
C38 C 0.4438(4) 0.2190(3) -0.8146(5) 0.0107(11) Uani 1 1 d . . . . .
C39 C 0.2309(4) 0.3061(3) -0.8448(5) 0.0158(12) Uani 1 1 d . . . . .
H39A H 0.2770 0.3353 -0.7850 0.024 Uiso 1 1 calc R U . . .
H39B H 0.1946 0.2865 -0.8161 0.024 Uiso 1 1 calc R U . . .
H39C H 0.1842 0.3264 -0.9211 0.024 Uiso 1 1 calc R U . . .
C40 C 0.5546(4) 0.2199(3) -0.7400(5) 0.0160(12) Uani 1 1 d . . . . .
H40A H 0.5786 0.2548 -0.6870 0.024 Uiso 1 1 calc R U . . .
H40B H 0.5777 0.2219 -0.7930 0.024 Uiso 1 1 calc R U . . .
H40C H 0.5801 0.1836 -0.6912 0.024 Uiso 1 1 calc R U . . .
Na1 Na 0.32076(18) 0.19958(11) -0.5759(2) 0.0185(5) Uani 1 1 d . . . . .
Na2 Na 0.43530(17) 0.30575(10) -0.3747(2) 0.0179(5) Uani 1 1 d . . . . .
Na3 Na 0.63247(16) 0.39438(10) -0.23547(19) 0.0130(4) Uani 1 1 d . . . . .
Na4 Na 0.63439(16) 0.50741(10) -1.0041(2) 0.0143(5) Uani 1 1 d . . . . .
O1W O 0.4850(3) 0.3851(2) -0.2296(4) 0.0203(9) Uani 1 1 d . . . . .
O2W O 0.2886(4) 0.1228(2) -0.7200(4) 0.0239(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O11 2.023(4) . ?
Pd1 N11 2.029(5) . ?
Pd1 O1 2.031(4) . ?
Pd1 N1 2.039(5) . ?
Pd2 O12 2.015(4) . ?
Pd2 O13 2.015(4) . ?
Pd2 N12 2.019(5) . ?
Pd2 N13 2.033(5) . ?
Pd2 Na4 3.539(2) 2_565 ?
N1 C2 1.338(8) . ?
N1 C3 1.440(7) . ?
O1 C1 1.287(8) . ?
O1 Na2 2.406(5) 4_454 ?
O2 C1 1.229(8) . ?
O2 Na1 2.393(5) . ?
O2 Na3 2.473(5) 4_454 ?
O2 Na2 2.908(5) 4_454 ?
O3 C2 1.248(7) . ?
O3 Na2 2.302(5) . ?
O3 Na1 2.517(5) . ?
C1 C2 1.537(8) . ?
C1 Na2 2.983(6) 4_454 ?
C3 C8 1.395(8) . ?
C3 C4 1.404(8) . ?
C4 C5 1.397(8) . ?
C4 C9 1.507(8) . ?
C5 C6 1.382(9) . ?
C6 C7 1.393(9) . ?
C7 C8 1.391(8) . ?
C8 C10 1.492(8) . ?
N11 C12 1.329(7) . ?
N11 C13 1.424(7) . ?
O11 C11 1.295(8) . ?
O11 Na1 2.373(5) 4_454 ?
O21 C11 1.228(7) . ?
O21 Na3 2.327(5) 1_454 ?
O21 Na4 2.680(5) 1_455 ?
O31 C12 1.241(8) . ?
O31 Na4 2.309(4) 1_455 ?
C11 C12 1.540(8) . ?
C13 C14 1.388(8) . ?
C13 C18 1.401(8) . ?
C14 C15 1.386(8) . ?
C14 C19 1.505(8) . ?
C15 C16 1.404(8) . ?
C16 C17 1.391(9) . ?
C17 C18 1.392(8) . ?
C18 C20 1.513(8) . ?
N12 C22 1.335(7) . ?
N12 C23 1.420(7) . ?
O12 C21 1.299(7) . ?
O12 Na4 2.618(5) 2_565 ?
O22 C21 1.212(7) . ?
O22 Na3 2.337(5) 2_564 ?
O22 Na4 2.569(5) . ?
O32 C22 1.252(7) . ?
O32 Na4 2.334(5) . ?
C21 C22 1.530(8) . ?
C23 C24 1.402(7) . ?
C23 C28 1.411(8) . ?
C24 C25 1.387(8) . ?
C24 C29 1.494(8) . ?
C25 C26 1.397(9) . ?
C26 C27 1.390(8) . ?
C27 C28 1.380(8) . ?
C28 C30 1.506(8) . ?
N13 C32 1.334(7) . ?
N13 C33 1.434(7) . ?
O13 C31 1.292(7) . ?
O13 Na4 2.408(5) 2_565 ?
O23 C31 1.236(7) . ?
O23 Na3 2.302(5) . ?
O23 Na2 2.323(5) . ?
O33 C32 1.253(7) . ?
O33 Na1 2.273(5) . ?
O33 Na2 2.711(5) . ?
C31 C32 1.524(8) . ?
C33 C38 1.396(8) . ?
C33 C34 1.416(7) . ?
C34 C35 1.395(8) . ?
C34 C39 1.494(8) . ?
C35 C36 1.390(9) . ?
C36 C37 1.388(8) . ?
C37 C38 1.387(8) . ?
C38 C40 1.500(7) . ?
Na1 O11 2.373(5) 4 ?
Na1 O2W 2.420(5) . ?
Na1 Na2 3.285(3) . ?
Na1 Na3 3.331(3) 4_454 ?
Na2 O1 2.406(5) 4 ?
Na2 O1W 2.420(5) . ?
Na2 O2 2.909(5) 4 ?
Na2 C1 2.983(6) 4 ?
Na2 Na3 3.327(3) . ?
Na3 O21 2.327(5) 1_656 ?
Na3 O22 2.337(5) 2_565 ?
Na3 O2 2.473(5) 4 ?
Na3 O1W 2.474(5) . ?
Na3 O2W 2.480(5) 4 ?
Na3 Na1 3.331(3) 4 ?
Na3 Na4 4.006(3) 1_556 ?
Na4 O31 2.309(4) 1_655 ?
Na4 O13 2.408(5) 2_564 ?
Na4 O12 2.618(5) 2_564 ?
Na4 O21 2.680(5) 1_655 ?
Na4 Pd2 3.539(2) 2_564 ?
Na4 Na3 4.006(3) 1_554 ?
O2W Na3 2.480(5) 4_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Pd1 N11 81.19(19) . . ?
O11 Pd1 O1 89.83(18) . . ?
N11 Pd1 O1 170.23(18) . . ?
O11 Pd1 N1 170.21(19) . . ?
N11 Pd1 N1 108.0(2) . . ?
O1 Pd1 N1 81.26(19) . . ?
O12 Pd2 O13 87.80(16) . . ?
O12 Pd2 N12 81.88(17) . . ?
O13 Pd2 N12 169.56(18) . . ?
O12 Pd2 N13 169.50(17) . . ?
O13 Pd2 N13 81.89(18) . . ?
N12 Pd2 N13 108.48(18) . . ?
O12 Pd2 Na4 46.96(12) . 2_565 ?
O13 Pd2 Na4 40.85(12) . 2_565 ?
N12 Pd2 Na4 128.78(13) . 2_565 ?
N13 Pd2 Na4 122.74(13) . 2_565 ?
C2 N1 C3 116.8(5) . . ?
C2 N1 Pd1 113.8(4) . . ?
C3 N1 Pd1 129.3(4) . . ?
C1 O1 Pd1 114.6(4) . . ?
C1 O1 Na2 103.6(4) . 4_454 ?
Pd1 O1 Na2 134.6(2) . 4_454 ?
C1 O2 Na1 116.7(4) . . ?
C1 O2 Na3 156.5(4) . 4_454 ?
Na1 O2 Na3 86.38(16) . 4_454 ?
C1 O2 Na2 81.4(4) . 4_454 ?
Na1 O2 Na2 161.61(19) . 4_454 ?
Na3 O2 Na2 75.91(13) 4_454 4_454 ?
C2 O3 Na2 155.7(4) . . ?
C2 O3 Na1 113.3(4) . . ?
Na2 O3 Na1 85.84(16) . . ?
O2 C1 O1 124.0(6) . . ?
O2 C1 C2 119.7(6) . . ?
O1 C1 C2 116.3(5) . . ?
O2 C1 Na2 74.6(3) . 4_454 ?
O1 C1 Na2 51.6(3) . 4_454 ?
C2 C1 Na2 159.4(4) . 4_454 ?
O3 C2 N1 128.0(5) . . ?
O3 C2 C1 118.0(5) . . ?
N1 C2 C1 113.9(5) . . ?
C8 C3 C4 121.8(5) . . ?
C8 C3 N1 118.8(5) . . ?
C4 C3 N1 119.4(5) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C9 120.6(5) . . ?
C3 C4 C9 121.6(5) . . ?
C6 C5 C4 121.2(5) . . ?
C5 C6 C7 119.9(5) . . ?
C8 C7 C6 120.7(5) . . ?
C7 C8 C3 118.5(5) . . ?
C7 C8 C10 120.7(5) . . ?
C3 C8 C10 120.8(5) . . ?
C12 N11 C13 114.5(5) . . ?
C12 N11 Pd1 114.4(4) . . ?
C13 N11 Pd1 131.0(4) . . ?
C11 O11 Pd1 114.5(4) . . ?
C11 O11 Na1 115.6(4) . 4_454 ?
Pd1 O11 Na1 124.6(2) . 4_454 ?
C11 O21 Na3 143.2(4) . 1_454 ?
C11 O21 Na4 109.4(4) . 1_455 ?
Na3 O21 Na4 106.03(17) 1_454 1_455 ?
C12 O31 Na4 121.9(4) . 1_455 ?
O21 C11 O11 124.7(6) . . ?
O21 C11 C12 119.4(6) . . ?
O11 C11 C12 115.9(5) . . ?
O31 C12 N11 127.3(6) . . ?
O31 C12 C11 119.2(5) . . ?
N11 C12 C11 113.5(5) . . ?
C14 C13 C18 121.2(5) . . ?
C14 C13 N11 119.7(5) . . ?
C18 C13 N11 118.9(5) . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 C19 119.9(5) . . ?
C13 C14 C19 120.3(5) . . ?
C14 C15 C16 120.5(5) . . ?
C17 C16 C15 118.7(5) . . ?
C16 C17 C18 121.8(5) . . ?
C17 C18 C13 118.1(5) . . ?
C17 C18 C20 120.3(5) . . ?
C13 C18 C20 121.5(5) . . ?
C22 N12 C23 116.3(5) . . ?
C22 N12 Pd2 113.6(4) . . ?
C23 N12 Pd2 130.1(4) . . ?
C21 O12 Pd2 114.4(4) . . ?
C21 O12 Na4 146.7(4) . 2_565 ?
Pd2 O12 Na4 98.81(16) . 2_565 ?
C21 O22 Na3 123.9(4) . 2_564 ?
C21 O22 Na4 112.6(4) . . ?
Na3 O22 Na4 120.14(18) 2_564 . ?
C22 O32 Na4 119.6(4) . . ?
O22 C21 O12 124.8(5) . . ?
O22 C21 C22 119.7(5) . . ?
O12 C21 C22 115.6(5) . . ?
O32 C22 N12 126.8(5) . . ?
O32 C22 C21 118.8(5) . . ?
N12 C22 C21 114.4(5) . . ?
C24 C23 C28 120.7(5) . . ?
C24 C23 N12 119.0(5) . . ?
C28 C23 N12 120.2(5) . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 C29 120.6(5) . . ?
C23 C24 C29 119.7(5) . . ?
C24 C25 C26 120.2(5) . . ?
C27 C26 C25 119.5(5) . . ?
C28 C27 C26 121.9(5) . . ?
C27 C28 C23 118.1(5) . . ?
C27 C28 C30 120.5(5) . . ?
C23 C28 C30 121.3(5) . . ?
C32 N13 C33 117.3(5) . . ?
C32 N13 Pd2 113.2(4) . . ?
C33 N13 Pd2 129.5(4) . . ?
C31 O13 Pd2 113.9(4) . . ?
C31 O13 Na4 140.1(4) . 2_565 ?
Pd2 O13 Na4 105.96(18) . 2_565 ?
C31 O23 Na3 140.5(4) . . ?
C31 O23 Na2 124.2(4) . . ?
Na3 O23 Na2 92.01(17) . . ?
C32 O33 Na1 161.5(4) . . ?
C32 O33 Na2 110.8(3) . . ?
Na1 O33 Na2 81.95(14) . . ?
O23 C31 O13 123.5(5) . . ?
O23 C31 C32 119.7(5) . . ?
O13 C31 C32 116.8(5) . . ?
O33 C32 N13 127.6(5) . . ?
O33 C32 C31 118.3(5) . . ?
N13 C32 C31 114.1(5) . . ?
C38 C33 C34 120.7(5) . . ?
C38 C33 N13 119.2(5) . . ?
C34 C33 N13 120.0(5) . . ?
C35 C34 C33 117.8(5) . . ?
C35 C34 C39 120.8(5) . . ?
C33 C34 C39 121.4(5) . . ?
C36 C35 C34 121.5(5) . . ?
C37 C36 C35 119.7(5) . . ?
C38 C37 C36 120.5(5) . . ?
C37 C38 C33 119.7(5) . . ?
C37 C38 C40 120.1(5) . . ?
C33 C38 C40 120.2(5) . . ?
O33 Na1 O11 125.71(18) . 4 ?
O33 Na1 O2 119.15(18) . . ?
O11 Na1 O2 108.62(17) 4 . ?
O33 Na1 O2W 108.72(18) . . ?
O11 Na1 O2W 99.31(18) 4 . ?
O2 Na1 O2W 84.88(17) . . ?
O33 Na1 O3 77.57(16) . . ?
O11 Na1 O3 99.65(17) 4 . ?
O2 Na1 O3 67.63(15) . . ?
O2W Na1 O3 150.43(18) . . ?
O33 Na1 Na2 54.79(12) . . ?
O11 Na1 Na2 85.28(14) 4 . ?
O2 Na1 Na2 111.96(14) . . ?
O2W Na1 Na2 160.31(16) . . ?
O3 Na1 Na2 44.33(11) . . ?
O33 Na1 Na3 147.45(14) . 4_454 ?
O11 Na1 Na3 84.56(13) 4 4_454 ?
O2 Na1 Na3 47.81(12) . 4_454 ?
O2W Na1 Na3 47.94(13) . 4_454 ?
O3 Na1 Na3 112.00(13) . 4_454 ?
Na2 Na1 Na3 151.68(10) . 4_454 ?
O3 Na2 O23 114.64(17) . . ?
O3 Na2 O1 115.84(17) . 4 ?
O23 Na2 O1 108.91(18) . 4 ?
O3 Na2 O1W 118.65(18) . . ?
O23 Na2 O1W 81.26(17) . . ?
O1 Na2 O1W 112.42(17) 4 . ?
O3 Na2 O33 73.21(15) . . ?
O23 Na2 O33 65.18(15) . . ?
O1 Na2 O33 85.73(15) 4 . ?
O1W Na2 O33 145.83(17) . . ?
O3 Na2 O2 163.68(17) . 4 ?
O23 Na2 O2 73.25(15) . 4 ?
O1 Na2 O2 48.28(14) 4 4 ?
O1W Na2 O2 75.80(15) . 4 ?
O33 Na2 O2 99.25(15) . 4 ?
O3 Na2 C1 140.53(19) . 4 ?
O23 Na2 C1 93.29(17) . 4 ?
O1 Na2 C1 24.79(16) 4 4 ?
O1W Na2 C1 91.61(17) . 4 ?
O33 Na2 C1 96.37(16) . 4 ?
O2 Na2 C1 24.03(15) 4 4 ?
O3 Na2 Na1 49.83(12) . . ?
O23 Na2 Na1 108.37(14) . . ?
O1 Na2 Na1 73.34(12) 4 . ?
O1W Na2 Na1 167.02(15) . . ?
O33 Na2 Na1 43.25(10) . . ?
O2 Na2 Na1 114.84(12) 4 . ?
C1 Na2 Na1 96.37(14) 4 . ?
O3 Na2 Na3 149.10(14) . . ?
O23 Na2 Na3 43.75(11) . . ?
O1 Na2 Na3 94.36(13) 4 . ?
O1W Na2 Na3 47.85(12) . . ?
O33 Na2 Na3 104.48(12) . . ?
O2 Na2 Na3 46.12(10) 4 . ?
C1 Na2 Na3 70.05(14) 4 . ?
Na1 Na2 Na3 144.92(10) . . ?
O23 Na3 O21 169.08(19) . 1_656 ?
O23 Na3 O22 84.46(16) . 2_565 ?
O21 Na3 O22 102.03(18) 1_656 2_565 ?
O23 Na3 O2 82.65(17) . 4 ?
O21 Na3 O2 92.94(18) 1_656 4 ?
O22 Na3 O2 161.15(17) 2_565 4 ?
O23 Na3 O1W 80.51(16) . . ?
O21 Na3 O1W 89.09(17) 1_656 . ?
O22 Na3 O1W 107.81(17) 2_565 . ?
O2 Na3 O1W 83.56(16) 4 . ?
O23 Na3 O2W 100.70(18) . 4 ?
O21 Na3 O2W 88.51(17) 1_656 4 ?
O22 Na3 O2W 86.99(17) 2_565 4 ?
O2 Na3 O2W 81.96(16) 4 4 ?
O1W Na3 O2W 165.18(18) . 4 ?
O23 Na3 Na2 44.24(12) . . ?
O21 Na3 Na2 125.21(14) 1_656 . ?
O22 Na3 Na2 119.11(13) 2_565 . ?
O2 Na3 Na2 57.97(12) 4 . ?
O1W Na3 Na2 46.49(12) . . ?
O2W Na3 Na2 125.63(14) 4 . ?
O23 Na3 Na1 114.71(14) . 4 ?
O21 Na3 Na1 67.69(14) 1_656 4 ?
O22 Na3 Na1 130.73(14) 2_565 4 ?
O2 Na3 Na1 45.81(12) 4 4 ?
O1W Na3 Na1 119.54(13) . 4 ?
O2W Na3 Na1 46.43(12) 4 4 ?
Na2 Na3 Na1 103.64(9) . 4 ?
O23 Na3 Na4 135.44(14) . 1_556 ?
O21 Na3 Na4 40.03(13) 1_656 1_556 ?
O22 Na3 Na4 78.15(12) 2_565 1_556 ?
O2 Na3 Na4 120.59(13) 4 1_556 ?
O1W Na3 Na4 66.74(12) . 1_556 ?
O2W Na3 Na4 118.74(13) 4 1_556 ?
Na2 Na3 Na4 113.21(8) . 1_556 ?
Na1 Na3 Na4 107.63(7) 4 1_556 ?
O31 Na4 O32 115.82(17) 1_655 . ?
O31 Na4 O13 122.68(18) 1_655 2_564 ?
O32 Na4 O13 110.31(16) . 2_564 ?
O31 Na4 O22 82.19(16) 1_655 . ?
O32 Na4 O22 67.58(15) . . ?
O13 Na4 O22 85.77(15) 2_564 . ?
O31 Na4 O12 115.86(16) 1_655 2_564 ?
O32 Na4 O12 116.13(16) . 2_564 ?
O13 Na4 O12 67.41(14) 2_564 2_564 ?
O22 Na4 O12 152.73(16) . 2_564 ?
O31 Na4 O21 66.37(15) 1_655 1_655 ?
O32 Na4 O21 82.68(16) . 1_655 ?
O13 Na4 O21 153.19(16) 2_564 1_655 ?
O22 Na4 O21 121.04(15) . 1_655 ?
O12 Na4 O21 85.87(14) 2_564 1_655 ?
O31 Na4 Pd2 125.44(13) 1_655 2_564 ?
O32 Na4 Pd2 118.73(12) . 2_564 ?
O13 Na4 Pd2 33.18(10) 2_564 2_564 ?
O22 Na4 Pd2 118.86(12) . 2_564 ?
O12 Na4 Pd2 34.23(9) 2_564 2_564 ?
O21 Na4 Pd2 120.04(12) 1_655 2_564 ?
O31 Na4 Na3 97.32(13) 1_655 1_554 ?
O32 Na4 Na3 80.36(12) . 1_554 ?
O13 Na4 Na3 122.79(13) 2_564 1_554 ?
O22 Na4 Na3 143.52(13) . 1_554 ?
O12 Na4 Na3 58.36(10) 2_564 1_554 ?
O21 Na4 Na3 33.95(10) 1_655 1_554 ?
Pd2 Na4 Na3 91.23(6) 2_564 1_554 ?
Na2 O1W Na3 85.66(16) . . ?
Na1 O2W Na3 85.63(17) . 4_454 ?

_refine_diff_density_max         1.027
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.115

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1002975'
