# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2385399'
loop_
_audit_author_name
_audit_author_address
'Catherine Raptopoulou'
;NCSR Demokritos
Greece
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 N4 O4 Pd'
_chemical_formula_weight         384.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/a
_space_group_name_Hall           '-P 2yab'

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

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

_cell_length_a                   4.5772(2)
_cell_length_b                   18.3853(10)
_cell_length_c                   8.1572(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.268(2)
_cell_angle_gamma                90
_cell_volume                     683.55(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    7800
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      27.45

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.380
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10715
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.347
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1551
_reflns_number_gt                1137
_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       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0258P)²+0.1879P] 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         1551
_refine_ls_number_parameters     197
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0492
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004

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
Pd Pd 0.0000 1.0000 1.0000 0.02793(8) Uani 1 2 d S . P . .
O1A O 0.0485(19) 0.9306(6) 1.3312(13) 0.0415(17) Uani 0.583(5) 1 d D . P A 1
N1A N 0.1394(8) 0.93003(17) 1.1848(5) 0.0374(10) Uani 0.583(5) 1 d D . P A 1
N2A N 0.2795(19) 0.9360(5) 0.8780(8) 0.0284(14) Uani 0.583(5) 1 d . . P A 1
C1A C 0.3333(10) 0.8824(2) 1.1435(7) 0.0384(12) Uani 0.583(5) 1 d D . P A 1
H1A H 0.4167 0.8477 1.2204 0.046 Uiso 0.583(5) 1 calc R U P A 1
C2A C 0.415(2) 0.8847(5) 0.9768(10) 0.0292(17) Uani 0.583(5) 1 d D . P A 1
C3A C 0.611(2) 0.8360(5) 0.9153(11) 0.0366(18) Uani 0.583(5) 1 d D . P A 1
H3A H 0.7063 0.8004 0.9858 0.044 Uiso 0.583(5) 1 calc R U P A 1
C4A C 0.667(3) 0.8393(7) 0.7522(13) 0.040(2) Uani 0.583(5) 1 d D . P A 1
H4A H 0.7983 0.8061 0.7086 0.048 Uiso 0.583(5) 1 calc R U P A 1
C5A C 0.526(2) 0.8920(6) 0.6540(9) 0.0352(17) Uani 0.583(5) 1 d D . P A 1
H5A H 0.5631 0.8960 0.5416 0.042 Uiso 0.583(5) 1 calc R U P A 1
C6A C 0.3281(18) 0.9400(4) 0.7210(10) 0.0298(16) Uani 0.583(5) 1 d D . P A 1
H6A H 0.2285 0.9756 0.6524 0.036 Uiso 0.583(5) 1 calc R U P A 1
O1B O -0.131(3) 1.0786(8) 0.6818(17) 0.037(2) Uani 0.417(5) 1 d D . P A 2
N1B N 0.0230(10) 1.0263(3) 0.7600(6) 0.0323(13) Uani 0.417(5) 1 d D . P A 2
N2B N 0.295(2) 0.9245(6) 0.9383(11) 0.0244(18) Uani 0.417(5) 1 d . . P A 2
C1B C 0.1988(14) 0.9855(3) 0.6834(8) 0.0361(15) Uani 0.417(5) 1 d D . P A 2
H1B H 0.2232 0.9924 0.5701 0.043 Uiso 0.417(5) 1 calc R U P A 2
C2B C 0.356(3) 0.9290(6) 0.7794(13) 0.029(2) Uani 0.417(5) 1 d D . P A 2
C3B C 0.542(3) 0.8798(8) 0.7124(14) 0.040(3) Uani 0.417(5) 1 d D . P A 2
H3B H 0.5761 0.8827 0.5994 0.048 Uiso 0.417(5) 1 calc R U P A 2
C4B C 0.675(4) 0.8275(9) 0.8113(16) 0.037(3) Uani 0.417(5) 1 d D . P A 2
H4B H 0.8052 0.7939 0.7676 0.044 Uiso 0.417(5) 1 calc R U P A 2
C5B C 0.621(3) 0.8232(7) 0.9727(16) 0.037(3) Uani 0.417(5) 1 d D . P A 2
H5B H 0.7137 0.7869 1.0423 0.044 Uiso 0.417(5) 1 calc R U P A 2
C6B C 0.427(3) 0.8734(7) 1.0348(12) 0.028(2) Uani 0.417(5) 1 d D . P A 2
H6B H 0.3886 0.8708 1.1472 0.033 Uiso 0.417(5) 1 calc R U P A 2
O1WA O 0.937(6) 0.7893(9) 0.436(4) 0.058(4) Uani 0.50(9) 1 d D . P . .
O1WB O 0.922(4) 0.7858(9) 0.371(8) 0.073(7) Uani 0.50(9) 1 d D . P . .
H1WA H 0.956(7) 0.8294(8) 0.390(5) 0.082(12) Uiso 1 1 d D . . . .
H1WB H 1.074(5) 0.7642(15) 0.409(5) 0.091(14) Uiso 1 1 d 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
Pd N1B 2.028(5) . ?
Pd N1B 2.028(5) 3_577 ?
Pd N2B 2.033(13) 3_577 ?
Pd N2B 2.033(13) . ?
Pd N1A 2.039(4) . ?
Pd N1A 2.039(4) 3_577 ?
Pd N2A 2.060(10) . ?
Pd N2A 2.060(10) 3_577 ?
O1A N1A 1.300(10) . ?
N1A C1A 1.313(6) . ?
N2A C6A 1.322(7) . ?
N2A C2A 1.353(8) . ?
C1A C2A 1.444(8) . ?
C2A C3A 1.393(11) . ?
C3A C4A 1.379(10) . ?
C4A C5A 1.377(9) . ?
C5A C6A 1.412(10) . ?
O1B N1B 1.322(12) . ?
N1B C1B 1.300(8) . ?
N2B C6B 1.333(10) . ?
N2B C2B 1.353(11) . ?
C1B C2B 1.452(9) . ?
C2B C3B 1.387(14) . ?
C3B C4B 1.363(13) . ?
C4B C5B 1.364(12) . ?
C5B C6B 1.408(14) . ?
O1WA O1WB 0.53(4) . ?

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
N1B Pd N1B 180.0 . 3_577 ?
N1B Pd N2B 99.8(3) . 3_577 ?
N1B Pd N2B 80.2(3) 3_577 3_577 ?
N1B Pd N2B 80.2(3) . . ?
N1B Pd N2B 99.8(3) 3_577 . ?
N2B Pd N2B 180.0(5) 3_577 . ?
N1A Pd N1A 180.0 . 3_577 ?
N1A Pd N2A 80.3(2) . . ?
N1A Pd N2A 99.7(2) 3_577 . ?
N1A Pd N2A 99.7(2) . 3_577 ?
N1A Pd N2A 80.3(2) 3_577 3_577 ?
N2A Pd N2A 180.0 . 3_577 ?
O1A N1A C1A 121.5(5) . . ?
O1A N1A Pd 124.7(4) . . ?
C1A N1A Pd 113.8(3) . . ?
C6A N2A C2A 120.4(8) . . ?
C6A N2A Pd 127.1(6) . . ?
C2A N2A Pd 112.4(5) . . ?
N1A C1A C2A 117.5(5) . . ?
N2A C2A C3A 120.6(7) . . ?
N2A C2A C1A 115.9(7) . . ?
C3A C2A C1A 123.4(7) . . ?
C4A C3A C2A 120.0(8) . . ?
C5A C4A C3A 118.4(10) . . ?
C4A C5A C6A 119.8(8) . . ?
N2A C6A C5A 120.8(7) . . ?
C1B N1B O1B 120.9(7) . . ?
C1B N1B Pd 114.6(4) . . ?
O1B N1B Pd 124.5(6) . . ?
C6B N2B C2B 119.2(10) . . ?
C6B N2B Pd 127.5(8) . . ?
C2B N2B Pd 113.3(7) . . ?
N1B C1B C2B 116.8(7) . . ?
N2B C2B C3B 121.7(10) . . ?
N2B C2B C1B 115.1(10) . . ?
C3B C2B C1B 123.0(10) . . ?
C4B C3B C2B 118.9(10) . . ?
C5B C4B C3B 120.1(13) . . ?
C4B C5B C6B 119.0(11) . . ?
N2B C6B C5B 121.0(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5A H5A O1A 0.95 2.86 3.342(14) 112.8 1_554
C6A H6A O1A 0.95 2.15 2.946(10) 140.3 3_577
C1B H1B O1B 0.95 2.44 3.193(16) 136.2 3_576
C6B H6B O1B 0.95 2.12 2.921(17) 140.8 3_577

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.062

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT088_shelx               
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.87 Note  
RESPONSE: Due to the extensive disorder and according to reviewer's 
suggestions, restraints were included in the final refinement, thus
leading to increase of the refined parameters.
;
# end Validation Reply Form



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2385400'
loop_
_audit_author_name
_audit_author_address
'Catherine Raptopoulou'
;NCSR Demokritos
Greece
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H62 Dy2 N26 O32 Pd5'
_chemical_formula_weight         2540.37

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.1673(2)
_cell_length_b                   12.7713(2)
_cell_length_c                   13.0477(2)
_cell_angle_alpha                91.8070(10)
_cell_angle_beta                 96.2130(10)
_cell_angle_gamma                98.6180(10)
_cell_volume                     1990.49(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    45074
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.46

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_F_000             1234
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.060
_shelx_estimated_absorpt_T_min   0.367
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45752
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.114
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8668
_reflns_number_gt                8109
_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       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0173P)²+2.7355P] 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         8668
_refine_ls_number_parameters     810
_refine_ls_number_restraints     1966
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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
Dy1 Dy 0.16815(2) 0.33105(2) 0.30326(2) 0.02647(4) Uani 1 1 d . U . . .
Pd1 Pd 0.0000 0.0000 0.5000 0.01922(6) Uani 1 2 d S U P . .
O1A O 0.088(2) 0.191(2) 0.388(2) 0.036(3) Uani 0.705(5) 1 d . U P A 1
N1A N 0.0302(3) 0.1554(3) 0.4643(3) 0.0275(8) Uani 0.705(5) 1 d . U P A 1
N2A N -0.0872(3) 0.0677(4) 0.6020(3) 0.0236(8) Uani 0.705(5) 1 d . U P A 1
C1A C -0.0139(4) 0.2207(4) 0.5204(4) 0.0286(9) Uani 0.705(5) 1 d . U P A 1
H1A H -0.0026 0.2950 0.5117 0.034 Uiso 0.705(5) 1 calc R U P A 1
C2A C -0.0805(4) 0.1738(5) 0.5961(3) 0.0247(9) Uani 0.705(5) 1 d . U P A 1
C3A C -0.1377(5) 0.2324(5) 0.6586(4) 0.0318(11) Uani 0.705(5) 1 d . U P A 1
H3A H -0.1318 0.3071 0.6541 0.038 Uiso 0.705(5) 1 calc R U P A 1
C4A C -0.2030(5) 0.1802(6) 0.7271(4) 0.0347(12) Uani 0.705(5) 1 d . U P A 1
H4A H -0.2437 0.2183 0.7694 0.042 Uiso 0.705(5) 1 calc R U P A 1
C5A C -0.2083(4) 0.0717(4) 0.7333(3) 0.0335(10) Uani 0.705(5) 1 d . U P A 1
H5A H -0.2519 0.0348 0.7808 0.040 Uiso 0.705(5) 1 calc R U P A 1
C6A C -0.1494(4) 0.0168(5) 0.6696(3) 0.0288(10) Uani 0.705(5) 1 d . U P A 1
H6A H -0.1532 -0.0577 0.6740 0.035 Uiso 0.705(5) 1 calc R U P A 1
O1B O -0.095(5) -0.196(4) 0.600(5) 0.028(5) Uani 0.295(5) 1 d . U P A 2
N1B N -0.0872(6) -0.0912(6) 0.5987(5) 0.0197(17) Uani 0.295(5) 1 d . U P A 2
N2B N -0.0662(7) 0.1147(9) 0.5751(7) 0.0191(18) Uani 0.295(5) 1 d . U P A 2
C1B C -0.1445(8) -0.0386(9) 0.6558(8) 0.023(2) Uiso 0.295(5) 1 d . U P A 2
H1B H -0.1914 -0.0733 0.7021 0.028 Uiso 0.295(5) 1 calc R U P A 2
C2B C -0.1333(10) 0.0723(10) 0.6455(9) 0.0221(19) Uani 0.295(5) 1 d . U P A 2
C3B C -0.1880(10) 0.1381(11) 0.7042(10) 0.026(2) Uani 0.295(5) 1 d . U P A 2
H3B H -0.2353 0.1090 0.7528 0.031 Uiso 0.295(5) 1 calc R U P A 2
C4B C -0.1716(12) 0.2473(10) 0.6899(11) 0.030(3) Uani 0.295(5) 1 d . U P A 2
H4B H -0.2085 0.2932 0.7282 0.036 Uiso 0.295(5) 1 calc R U P A 2
C5B C -0.1008(9) 0.2878(8) 0.6190(8) 0.029(2) Uani 0.295(5) 1 d . U P A 2
H5B H -0.0863 0.3618 0.6096 0.035 Uiso 0.295(5) 1 calc R U P A 2
C6B C -0.0515(10) 0.2169(9) 0.5620(10) 0.022(2) Uani 0.295(5) 1 d . U P A 2
H6B H -0.0054 0.2439 0.5116 0.027 Uiso 0.295(5) 1 calc R U P A 2
N3 N -0.0527(3) 0.3891(3) 0.2951(3) 0.0543(8) Uani 1 1 d . U . . .
O2 O 0.0184(3) 0.4114(2) 0.3742(2) 0.0614(8) Uani 1 1 d . U . . .
O3 O -0.0198(2) 0.3429(2) 0.2203(2) 0.0547(7) Uani 1 1 d . U . . .
O4 O -0.1466(3) 0.4122(3) 0.2908(3) 0.0846(11) Uani 1 1 d . U . . .
N4 N 0.2148(2) 0.5122(2) 0.1776(2) 0.0345(6) Uani 1 1 d . U . . .
O5 O 0.1903(2) 0.41924(19) 0.13790(17) 0.0445(6) Uani 1 1 d . U . . .
O6 O 0.2098(2) 0.52140(17) 0.27435(18) 0.0436(6) Uani 1 1 d . U . . .
O7 O 0.2418(2) 0.5879(2) 0.1268(2) 0.0516(7) Uani 1 1 d . U . . .
N5 N 0.3974(2) 0.2920(2) 0.3303(2) 0.0373(6) Uani 1 1 d . U . . .
O8 O 0.3642(2) 0.3634(2) 0.2741(2) 0.0486(6) Uani 1 1 d . U . . .
O9 O 0.3215(2) 0.22579(17) 0.35940(19) 0.0407(5) Uani 1 1 d . U . . .
O10 O 0.4967(2) 0.2889(2) 0.3535(2) 0.0597(7) Uani 1 1 d . U . . .
O1M O 0.2495(2) 0.40142(18) 0.46643(17) 0.0461(6) Uani 1 1 d . U . . .
H1MO H 0.2483 0.3601 0.5153 0.055 Uiso 1 1 calc R U . . .
C1M C 0.2902(6) 0.5065(3) 0.5059(3) 0.0889(19) Uani 1 1 d . U . . .
H1MA H 0.3243 0.5477 0.4521 0.107 Uiso 1 1 calc R U . . .
H1MB H 0.3464 0.5050 0.5653 0.107 Uiso 1 1 calc R U . . .
H1MC H 0.2281 0.5395 0.5273 0.107 Uiso 1 1 calc R U . . .
O1W O 0.13537(19) 0.19605(17) 0.17929(17) 0.0330(5) Uani 1 1 d D U . . .
HWA H 0.179(2) 0.174(3) 0.145(2) 0.040 Uiso 1 1 d D U . . .
HWB H 0.0711(17) 0.162(3) 0.169(3) 0.040 Uiso 1 1 d D U . . .
Pd3 Pd -0.40248(2) -0.10833(2) 0.11120(2) 0.02373(5) Uani 1 1 d . U . . .
O31 O -0.5448(2) -0.1041(2) 0.28111(19) 0.0449(6) Uani 1 1 d D U . . .
N31 N -0.4927(2) -0.0503(2) 0.2158(2) 0.0331(5) Uani 1 1 d D U . . .
N32 N -0.3781(2) 0.04765(18) 0.07998(18) 0.0278(5) Uani 1 1 d D U . . .
C31 C -0.4961(3) 0.0517(2) 0.2107(2) 0.0350(7) Uani 1 1 d D U . . .
H31 H -0.5391 0.0868 0.2535 0.042 Uiso 1 1 calc R U . . .
C32 C -0.4325(2) 0.1079(2) 0.1381(2) 0.0297(6) Uani 1 1 d D U . . .
C33 C -0.4221(3) 0.2169(2) 0.1273(3) 0.0397(7) Uani 1 1 d D U . . .
H33 H -0.4600 0.2592 0.1683 0.048 Uiso 1 1 calc R U . . .
C34 C -0.3559(3) 0.2627(3) 0.0563(3) 0.0432(8) Uani 1 1 d D U . . .
H34 H -0.3479 0.3370 0.0481 0.052 Uiso 1 1 calc R U . . .
C35 C -0.3018(3) 0.2004(3) -0.0023(3) 0.0387(7) Uani 1 1 d D U . . .
H35 H -0.2563 0.2310 -0.0517 0.046 Uiso 1 1 calc R U . . .
C36 C -0.3142(3) 0.0923(2) 0.0113(2) 0.0333(6) Uani 1 1 d D U . . .
H36 H -0.2764 0.0491 -0.0290 0.040 Uiso 1 1 calc R U . . .
O41 O -0.2686(2) -0.1145(2) -0.06805(19) 0.0475(6) Uani 1 1 d D U . . .
N41 N -0.3185(2) -0.1684(2) 0.0008(2) 0.0355(6) Uani 1 1 d D U . . .
N42 N -0.4268(2) -0.26461(19) 0.1419(2) 0.0308(5) Uani 1 1 d D U . . .
C41 C -0.3211(3) -0.2710(3) 0.0017(3) 0.0401(7) Uani 1 1 d D U . . .
H41 H -0.2863 -0.3076 -0.0471 0.048 Uiso 1 1 calc R U . . .
C42 C -0.3784(3) -0.3261(2) 0.0789(3) 0.0361(7) Uani 1 1 d D U . . .
C43 C -0.3853(4) -0.4344(3) 0.0911(3) 0.0546(10) Uani 1 1 d D U . . .
H43 H -0.3521 -0.4773 0.0463 0.066 Uiso 1 1 calc R U . . .
C44 C -0.4414(4) -0.4786(3) 0.1699(4) 0.0637(12) Uani 1 1 d D U . . .
H44 H -0.4461 -0.5523 0.1805 0.076 Uiso 1 1 calc R U . . .
C45 C -0.4901(3) -0.4157(3) 0.2325(3) 0.0507(9) Uani 1 1 d D U . . .
H45 H -0.5293 -0.4456 0.2863 0.061 Uiso 1 1 calc R U . . .
C46 C -0.4820(3) -0.3083(3) 0.2169(3) 0.0376(7) Uani 1 1 d D U . . .
H46 H -0.5164 -0.2649 0.2602 0.045 Uiso 1 1 calc R U . . .
Pd2 Pd -0.16787(2) -0.10600(2) 0.26173(2) 0.02952(6) Uani 1 1 d . U . . .
O11A O -0.2426(6) -0.2962(4) 0.3663(5) 0.0460(13) Uani 0.544(4) 1 d D U P B 1
N11A N -0.2442(4) -0.1952(4) 0.3585(4) 0.0366(12) Uani 0.544(4) 1 d D U P B 1
N12A N -0.2303(7) 0.0096(6) 0.3336(6) 0.0296(15) Uani 0.544(4) 1 d D U P B 1
C11A C -0.2984(5) -0.1436(5) 0.4183(4) 0.0384(14) Uani 0.544(4) 1 d D U P B 1
H11A H -0.3399 -0.1789 0.4681 0.046 Uiso 0.544(4) 1 calc R U P B 1
C12A C -0.2935(10) -0.0307(7) 0.4068(8) 0.0332(19) Uani 0.544(4) 1 d D U P B 1
C13A C -0.3463(14) 0.0357(10) 0.4661(11) 0.041(2) Uani 0.544(4) 1 d D U P B 1
H13A H -0.3906 0.0078 0.5174 0.050 Uiso 0.544(4) 1 calc R U P B 1
C14A C -0.3326(17) 0.1430(10) 0.4484(15) 0.041(3) Uani 0.544(4) 1 d D U P B 1
H14A H -0.3674 0.1895 0.4881 0.049 Uiso 0.544(4) 1 calc R U P B 1
C15A C -0.2690(15) 0.1820(9) 0.3739(13) 0.037(2) Uani 0.544(4) 1 d D U P B 1
H15A H -0.2601 0.2553 0.3607 0.044 Uiso 0.544(4) 1 calc R U P B 1
C16A C -0.2177(11) 0.1132(7) 0.3179(10) 0.033(2) Uani 0.544(4) 1 d D U P B 1
H16A H -0.1724 0.1405 0.2670 0.039 Uiso 0.544(4) 1 calc R U P B 1
O21A O -0.0690(11) 0.0896(6) 0.1559(9) 0.041(2) Uani 0.544(4) 1 d D U P B 1
N21A N -0.0770(4) -0.0128(5) 0.1580(4) 0.0339(11) Uani 0.544(4) 1 d D U P B 1
N22A N -0.100(3) -0.2190(10) 0.178(2) 0.031(2) Uani 0.544(4) 1 d D U P B 1
C21A C -0.0253(6) -0.0657(5) 0.0971(5) 0.0384(13) Uani 0.544(4) 1 d D U P B 1
H21A H 0.0206 -0.0302 0.0505 0.046 Uiso 0.544(4) 1 calc R U P B 1
C22A C -0.039(5) -0.1782(12) 0.101(3) 0.0339(14) Uani 0.544(4) 1 d D U P B 1
C23A C 0.010(4) -0.2434(18) 0.039(3) 0.040(4) Uani 0.544(4) 1 d D U P B 1
H23A H 0.0573 -0.2139 -0.0096 0.047 Uiso 0.544(4) 1 calc R U P B 1
C24A C -0.012(2) -0.3524(16) 0.0475(16) 0.038(3) Uani 0.544(4) 1 d D U P B 1
H24A H 0.0151 -0.3988 0.0011 0.046 Uiso 0.544(4) 1 calc R U P B 1
C25A C -0.0724(19) -0.3922(14) 0.1238(14) 0.042(3) Uani 0.544(4) 1 d D U P B 1
H25A H -0.0840 -0.4662 0.1338 0.051 Uiso 0.544(4) 1 calc R U P B 1
C26A C -0.1164(16) -0.3238(10) 0.1858(12) 0.033(3) Uani 0.544(4) 1 d D U P B 1
H26A H -0.1609 -0.3527 0.2367 0.040 Uiso 0.544(4) 1 calc R U P B 1
O11B O -0.0596(13) 0.0569(7) 0.1409(10) 0.036(2) Uani 0.456(4) 1 d D U P B 2
N11B N -0.1240(4) 0.0369(4) 0.2131(4) 0.0288(12) Uani 0.456(4) 1 d D U P B 2
N12B N -0.2517(8) -0.0169(6) 0.3593(7) 0.0230(16) Uani 0.456(4) 1 d D U P B 2
C11B C -0.1655(6) 0.1135(5) 0.2556(5) 0.0303(14) Uani 0.456(4) 1 d D U P B 2
H11B H -0.1500 0.1843 0.2347 0.036 Uiso 0.456(4) 1 calc R U P B 2
C12B C -0.2363(12) 0.0863(9) 0.3360(10) 0.028(2) Uani 0.456(4) 1 d D U P B 2
C13B C -0.2876(18) 0.1585(10) 0.3904(16) 0.035(3) Uani 0.456(4) 1 d D U P B 2
H13B H -0.2791 0.2310 0.3738 0.042 Uiso 0.456(4) 1 calc R U P B 2
C14B C -0.350(2) 0.1237(12) 0.4679(17) 0.035(3) Uani 0.456(4) 1 d D U P B 2
H14B H -0.3854 0.1717 0.5053 0.042 Uiso 0.456(4) 1 calc R U P B 2
C15B C -0.3610(16) 0.0189(11) 0.4903(12) 0.035(3) Uani 0.456(4) 1 d D U P B 2
H15B H -0.4023 -0.0059 0.5448 0.041 Uiso 0.456(4) 1 calc R U P B 2
C16B C -0.3120(13) -0.0510(9) 0.4337(10) 0.033(2) Uani 0.456(4) 1 d D U P B 2
H16B H -0.3217 -0.1240 0.4483 0.039 Uiso 0.456(4) 1 calc R U P B 2
O21B O -0.2809(6) -0.2700(5) 0.3986(5) 0.0410(15) Uani 0.456(4) 1 d D U P B 2
N21B N -0.2185(5) -0.2544(5) 0.3238(5) 0.0294(12) Uani 0.456(4) 1 d D U P B 2
N22B N -0.095(4) -0.1997(12) 0.177(3) 0.029(2) Uani 0.456(4) 1 d D U P B 2
C21B C -0.1797(6) -0.3304(5) 0.2796(5) 0.0331(15) Uani 0.456(4) 1 d D U P B 2
H21B H -0.1987 -0.4018 0.2977 0.040 Uiso 0.456(4) 1 calc R U P B 2
C22B C -0.1072(18) -0.3031(12) 0.2024(14) 0.029(3) Uani 0.456(4) 1 d D U P B 2
C23B C -0.063(2) -0.3769(14) 0.1445(16) 0.033(3) Uani 0.456(4) 1 d D U P B 2
H23B H -0.0754 -0.4499 0.1589 0.039 Uiso 0.456(4) 1 calc R U P B 2
C24B C -0.001(3) -0.343(2) 0.065(2) 0.038(3) Uani 0.456(4) 1 d D U P B 2
H24B H 0.0342 -0.3911 0.0286 0.046 Uiso 0.456(4) 1 calc R U P B 2
C25B C 0.009(5) -0.238(2) 0.041(4) 0.039(4) Uani 0.456(4) 1 d D U P B 2
H25B H 0.0449 -0.2149 -0.0172 0.047 Uiso 0.456(4) 1 calc R U P B 2
C26B C -0.034(6) -0.1679(16) 0.102(4) 0.0339(14) Uani 0.456(4) 1 d D U P B 2
H26B H -0.0194 -0.0944 0.0895 0.041 Uiso 0.456(4) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1W 2.286(2) . ?
Dy1 O1A 2.29(3) . ?
Dy1 O1B 2.30(5) 2_556 ?
Dy1 O1M 2.340(2) . ?
Dy1 O8 2.433(2) . ?
Dy1 O3 2.449(3) . ?
Dy1 O6 2.457(2) . ?
Dy1 O2 2.469(3) . ?
Dy1 O5 2.487(2) . ?
Dy1 O9 2.519(2) . ?
Dy1 N3 2.885(3) . ?
Dy1 N5 2.893(3) . ?
Pd1 N2A 2.038(5) . ?
Pd1 N2A 2.038(5) 2_556 ?
Pd1 N1B 2.039(7) 2_556 ?
Pd1 N1B 2.039(7) . ?
Pd1 N1A 2.042(3) 2_556 ?
Pd1 N1A 2.042(3) . ?
Pd1 N2B 2.046(11) . ?
Pd1 N2B 2.046(11) 2_556 ?
O1A N1A 1.33(2) . ?
N1A C1A 1.304(6) . ?
N2A C6A 1.344(6) . ?
N2A C2A 1.350(7) . ?
C1A C2A 1.434(7) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.396(8) . ?
C3A C4A 1.380(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.384(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.392(6) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
O1B N1B 1.33(5) . ?
O1B Dy1 2.30(5) 2_556 ?
N1B C1B 1.309(13) . ?
N2B C6B 1.310(14) . ?
N2B C2B 1.365(15) . ?
C1B C2B 1.414(15) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.404(18) . ?
C3B C4B 1.400(18) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.391(17) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.396(15) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N3 O4 1.218(4) . ?
N3 O3 1.258(4) . ?
N3 O2 1.268(5) . ?
N4 O7 1.214(3) . ?
N4 O5 1.261(4) . ?
N4 O6 1.273(3) . ?
N5 O10 1.219(4) . ?
N5 O9 1.255(3) . ?
N5 O8 1.273(4) . ?
O1M C1M 1.419(5) . ?
O1M H1MO 0.8400 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O1W HWA 0.810(18) . ?
O1W HWB 0.830(18) . ?
Pd3 N32 2.030(2) . ?
Pd3 N31 2.030(3) . ?
Pd3 N42 2.033(2) . ?
Pd3 N41 2.047(3) . ?
O31 N31 1.274(3) . ?
N31 C31 1.313(4) . ?
N32 C36 1.335(4) . ?
N32 C32 1.353(4) . ?
C31 C32 1.430(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(4) . ?
C33 C34 1.379(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O41 N41 1.297(3) . ?
N41 C41 1.306(4) . ?
N42 C46 1.336(4) . ?
N42 C42 1.357(4) . ?
C41 C42 1.430(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(5) . ?
C43 C44 1.384(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Pd2 N11A 1.945(5) . ?
Pd2 N11B 1.968(5) . ?
Pd2 N22B 1.970(13) . ?
Pd2 N12A 2.009(8) . ?
Pd2 N22A 2.102(11) . ?
Pd2 N21B 2.117(7) . ?
Pd2 N12B 2.120(8) . ?
Pd2 N21A 2.122(5) . ?
O11A N11A 1.300(8) . ?
N11A C11A 1.298(8) . ?
N12A C16A 1.334(9) . ?
N12A C12A 1.357(8) . ?
C11A C12A 1.448(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.400(12) . ?
C13A C14A 1.385(12) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.368(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.385(12) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
O21A N21A 1.298(8) . ?
N21A C21A 1.298(7) . ?
N22A C26A 1.333(12) . ?
N22A C22A 1.375(13) . ?
C21A C22A 1.424(14) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.388(13) . ?
C23A C24A 1.388(15) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.368(14) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.376(12) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
O11B N11B 1.297(11) . ?
N11B C11B 1.303(8) . ?
N12B C16B 1.326(8) . ?
N12B C12B 1.351(10) . ?
C11B C12B 1.447(9) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.403(13) . ?
C13B C14B 1.377(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.369(12) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.381(13) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
O21B N21B 1.302(8) . ?
N21B C21B 1.287(8) . ?
N22B C26B 1.336(14) . ?
N22B C22B 1.361(14) . ?
C21B C22B 1.427(14) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.394(13) . ?
C23B C24B 1.387(16) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.372(17) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.375(15) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?

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
O1W Dy1 O1A 77.0(7) . . ?
O1W Dy1 O1B 81.0(15) . 2_556 ?
O1W Dy1 O1M 150.40(9) . . ?
O1A Dy1 O1M 86.0(7) . . ?
O1B Dy1 O1M 81.5(17) 2_556 . ?
O1W Dy1 O8 90.05(9) . . ?
O1A Dy1 O8 124.5(6) . . ?
O1B Dy1 O8 123.0(12) 2_556 . ?
O1M Dy1 O8 79.76(10) . . ?
O1W Dy1 O3 76.34(9) . . ?
O1A Dy1 O3 87.4(7) . . ?
O1B Dy1 O3 90.2(14) 2_556 . ?
O1M Dy1 O3 127.40(10) . . ?
O8 Dy1 O3 141.93(9) . . ?
O1W Dy1 O6 126.37(8) . . ?
O1A Dy1 O6 152.6(6) . . ?
O1B Dy1 O6 149.8(12) 2_556 . ?
O1M Dy1 O6 77.70(8) . . ?
O8 Dy1 O6 74.40(8) . . ?
O3 Dy1 O6 85.33(9) . . ?
O1W Dy1 O2 123.62(10) . . ?
O1A Dy1 O2 80.3(5) . . ?
O1B Dy1 O2 79.4(10) 2_556 . ?
O1M Dy1 O2 75.89(11) . . ?
O8 Dy1 O2 143.75(10) . . ?
O3 Dy1 O2 51.57(10) . . ?
O6 Dy1 O2 74.46(9) . . ?
O1W Dy1 O5 75.00(8) . . ?
O1A Dy1 O5 148.7(7) . . ?
O1B Dy1 O5 153.1(17) 2_556 . ?
O1M Dy1 O5 125.31(8) . . ?
O8 Dy1 O5 69.49(8) . . ?
O3 Dy1 O5 72.66(9) . . ?
O6 Dy1 O5 51.40(8) . . ?
O2 Dy1 O5 103.96(9) . . ?
O1W Dy1 O9 78.78(8) . . ?
O1A Dy1 O9 73.3(6) . . ?
O1B Dy1 O9 72.0(12) 2_556 . ?
O1M Dy1 O9 73.17(9) . . ?
O8 Dy1 O9 51.13(7) . . ?
O3 Dy1 O9 151.36(9) . . ?
O6 Dy1 O9 121.27(8) . . ?
O2 Dy1 O9 140.29(9) . . ?
O5 Dy1 O9 114.07(8) . . ?
O1W Dy1 N3 99.84(10) . . ?
O1A Dy1 N3 82.7(6) . . ?
O1B Dy1 N3 83.8(11) 2_556 . ?
O1M Dy1 N3 101.82(11) . . ?
O8 Dy1 N3 152.71(8) . . ?
O3 Dy1 N3 25.64(10) . . ?
O6 Dy1 N3 79.30(9) . . ?
O2 Dy1 N3 25.93(10) . . ?
O5 Dy1 N3 88.47(9) . . ?
O9 Dy1 N3 155.74(8) . . ?
O1W Dy1 N5 86.83(8) . . ?
O1A Dy1 N5 98.8(6) . . ?
O1B Dy1 N5 97.2(12) 2_556 . ?
O1M Dy1 N5 71.90(9) . . ?
O8 Dy1 N5 25.84(7) . . ?
O3 Dy1 N5 160.34(9) . . ?
O6 Dy1 N5 96.86(8) . . ?
O2 Dy1 N5 147.75(10) . . ?
O5 Dy1 N5 93.39(8) . . ?
O9 Dy1 N5 25.64(7) . . ?
N3 Dy1 N5 173.32(10) . . ?
N2A Pd1 N2A 180.0 . 2_556 ?
N1B Pd1 N1B 180.0 2_556 . ?
N2A Pd1 N1A 101.05(17) . 2_556 ?
N2A Pd1 N1A 78.95(17) 2_556 2_556 ?
N2A Pd1 N1A 78.95(17) . . ?
N2A Pd1 N1A 101.05(17) 2_556 . ?
N1A Pd1 N1A 180.0 2_556 . ?
N1B Pd1 N2B 99.7(4) 2_556 . ?
N1B Pd1 N2B 80.3(4) . . ?
N1B Pd1 N2B 80.3(4) 2_556 2_556 ?
N1B Pd1 N2B 99.7(4) . 2_556 ?
N2B Pd1 N2B 180.0(5) . 2_556 ?
N1A O1A Dy1 148.7(15) . . ?
C1A N1A O1A 120.5(11) . . ?
C1A N1A Pd1 115.4(3) . . ?
O1A N1A Pd1 124.1(10) . . ?
C6A N2A C2A 119.8(5) . . ?
C6A N2A Pd1 126.4(4) . . ?
C2A N2A Pd1 113.9(4) . . ?
N1A C1A C2A 116.0(4) . . ?
N1A C1A H1A 122.0 . . ?
C2A C1A H1A 122.0 . . ?
N2A C2A C3A 121.4(5) . . ?
N2A C2A C1A 115.7(5) . . ?
C3A C2A C1A 122.9(6) . . ?
C4A C3A C2A 119.0(6) . . ?
C4A C3A H3A 120.5 . . ?
C2A C3A H3A 120.5 . . ?
C3A C4A C5A 119.2(6) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C4A C5A C6A 119.6(5) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A H5A 120.2 . . ?
N2A C6A C5A 121.0(6) . . ?
N2A C6A H6A 119.5 . . ?
C5A C6A H6A 119.5 . . ?
N1B O1B Dy1 138(3) . 2_556 ?
C1B N1B O1B 122(2) . . ?
C1B N1B Pd1 114.0(6) . . ?
O1B N1B Pd1 124(2) . . ?
C6B N2B C2B 120.5(12) . . ?
C6B N2B Pd1 128.1(9) . . ?
C2B N2B Pd1 111.4(8) . . ?
N1B C1B C2B 116.9(9) . . ?
N1B C1B H1B 121.5 . . ?
C2B C1B H1B 121.5 . . ?
N2B C2B C3B 120.2(11) . . ?
N2B C2B C1B 117.3(11) . . ?
C3B C2B C1B 122.5(12) . . ?
C4B C3B C2B 119.0(13) . . ?
C4B C3B H3B 120.5 . . ?
C2B C3B H3B 120.5 . . ?
C5B C4B C3B 119.2(12) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
C4B C5B C6B 118.4(11) . . ?
C4B C5B H5B 120.8 . . ?
C6B C5B H5B 120.8 . . ?
N2B C6B C5B 122.8(14) . . ?
N2B C6B H6B 118.6 . . ?
C5B C6B H6B 118.6 . . ?
O4 N3 O3 121.8(4) . . ?
O4 N3 O2 122.4(4) . . ?
O3 N3 O2 115.8(3) . . ?
O4 N3 Dy1 179.0(4) . . ?
O3 N3 Dy1 57.45(18) . . ?
O2 N3 Dy1 58.39(18) . . ?
N3 O2 Dy1 95.7(2) . . ?
N3 O3 Dy1 96.9(2) . . ?
O7 N4 O5 122.1(3) . . ?
O7 N4 O6 122.3(3) . . ?
O5 N4 O6 115.6(2) . . ?
O7 N4 Dy1 175.7(2) . . ?
O5 N4 Dy1 58.54(14) . . ?
O6 N4 Dy1 57.26(14) . . ?
N4 O5 Dy1 95.85(17) . . ?
N4 O6 Dy1 96.90(17) . . ?
O10 N5 O9 122.8(3) . . ?
O10 N5 O8 121.6(3) . . ?
O9 N5 O8 115.5(3) . . ?
O10 N5 Dy1 169.5(2) . . ?
O9 N5 Dy1 60.28(16) . . ?
O8 N5 Dy1 56.43(15) . . ?
N5 O8 Dy1 97.73(18) . . ?
N5 O9 Dy1 94.08(17) . . ?
C1M O1M Dy1 132.7(2) . . ?
C1M O1M H1MO 109.5 . . ?
Dy1 O1M H1MO 117.3 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
Dy1 O1W HWA 129(2) . . ?
Dy1 O1W HWB 118(2) . . ?
HWA O1W HWB 113(3) . . ?
N32 Pd3 N31 79.92(10) . . ?
N32 Pd3 N42 179.80(11) . . ?
N31 Pd3 N42 100.26(10) . . ?
N32 Pd3 N41 100.23(10) . . ?
N31 Pd3 N41 177.21(10) . . ?
N42 Pd3 N41 79.58(11) . . ?
O31 N31 C31 120.3(3) . . ?
O31 N31 Pd3 125.7(2) . . ?
C31 N31 Pd3 113.9(2) . . ?
C36 N32 C32 120.2(3) . . ?
C36 N32 Pd3 126.2(2) . . ?
C32 N32 Pd3 113.60(19) . . ?
N31 C31 C32 117.3(3) . . ?
N31 C31 H31 121.4 . . ?
C32 C31 H31 121.4 . . ?
N32 C32 C33 120.4(3) . . ?
N32 C32 C31 115.2(3) . . ?
C33 C32 C31 124.4(3) . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N32 C36 C35 121.3(3) . . ?
N32 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O41 N41 C41 120.1(3) . . ?
O41 N41 Pd3 125.8(2) . . ?
C41 N41 Pd3 114.0(2) . . ?
C46 N42 C42 119.9(3) . . ?
C46 N42 Pd3 126.3(2) . . ?
C42 N42 Pd3 113.7(2) . . ?
N41 C41 C42 117.5(3) . . ?
N41 C41 H41 121.3 . . ?
C42 C41 H41 121.3 . . ?
N42 C42 C43 120.9(3) . . ?
N42 C42 C41 115.2(3) . . ?
C43 C42 C41 123.9(3) . . ?
C44 C43 C42 118.7(4) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
N42 C46 C45 121.1(3) . . ?
N42 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
N11B Pd2 N22B 104.8(5) . . ?
N11A Pd2 N12A 83.3(2) . . ?
N11A Pd2 N22A 100.9(4) . . ?
N12A Pd2 N22A 175.7(5) . . ?
N11B Pd2 N21B 175.8(2) . . ?
N22B Pd2 N21B 79.2(5) . . ?
N11B Pd2 N12B 80.1(3) . . ?
N22B Pd2 N12B 175.1(5) . . ?
N21B Pd2 N12B 95.9(3) . . ?
N11A Pd2 N21A 177.0(2) . . ?
N12A Pd2 N21A 98.8(2) . . ?
N22A Pd2 N21A 77.0(4) . . ?
C11A N11A O11A 121.3(6) . . ?
C11A N11A Pd2 113.3(4) . . ?
O11A N11A Pd2 125.4(5) . . ?
C16A N12A C12A 120.0(7) . . ?
C16A N12A Pd2 129.4(6) . . ?
C12A N12A Pd2 110.6(6) . . ?
N11A C11A C12A 118.0(6) . . ?
N11A C11A H11A 121.0 . . ?
C12A C11A H11A 121.0 . . ?
N12A C12A C13A 120.5(8) . . ?
N12A C12A C11A 114.8(7) . . ?
C13A C12A C11A 124.7(8) . . ?
C14A C13A C12A 118.7(8) . . ?
C14A C13A H13A 120.7 . . ?
C12A C13A H13A 120.7 . . ?
C15A C14A C13A 120.0(9) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 119.2(9) . . ?
C14A C15A H15A 120.4 . . ?
C16A C15A H15A 120.4 . . ?
N12A C16A C15A 121.7(8) . . ?
N12A C16A H16A 119.2 . . ?
C15A C16A H16A 119.2 . . ?
O21A N21A C21A 121.2(6) . . ?
O21A N21A Pd2 124.0(5) . . ?
C21A N21A Pd2 114.8(4) . . ?
C26A N22A C22A 118.0(9) . . ?
C26A N22A Pd2 127.3(10) . . ?
C22A N22A Pd2 114.5(9) . . ?
N21A C21A C22A 118.7(8) . . ?
N21A C21A H21A 120.7 . . ?
C22A C21A H21A 120.7 . . ?
N22A C22A C23A 121.0(12) . . ?
N22A C22A C21A 114.9(12) . . ?
C23A C22A C21A 124.0(14) . . ?
C22A C23A C24A 119.1(14) . . ?
C22A C23A H23A 120.4 . . ?
C24A C23A H23A 120.4 . . ?
C25A C24A C23A 119.1(11) . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A H24A 120.4 . . ?
C24A C25A C26A 119.3(13) . . ?
C24A C25A H25A 120.4 . . ?
C26A C25A H25A 120.4 . . ?
N22A C26A C25A 123.1(12) . . ?
N22A C26A H26A 118.4 . . ?
C25A C26A H26A 118.4 . . ?
O11B N11B C11B 119.7(6) . . ?
O11B N11B Pd2 123.7(6) . . ?
C11B N11B Pd2 116.5(4) . . ?
C16B N12B C12B 121.5(8) . . ?
C16B N12B Pd2 128.2(7) . . ?
C12B N12B Pd2 110.3(6) . . ?
N11B C11B C12B 117.1(7) . . ?
N11B C11B H11B 121.4 . . ?
C12B C11B H11B 121.4 . . ?
N12B C12B C13B 119.2(8) . . ?
N12B C12B C11B 115.9(9) . . ?
C13B C12B C11B 124.9(9) . . ?
C14B C13B C12B 119.6(10) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C15B C14B C13B 119.0(10) . . ?
C15B C14B H14B 120.5 . . ?
C13B C14B H14B 120.5 . . ?
C14B C15B C16B 120.1(9) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
N12B C16B C15B 120.5(9) . . ?
N12B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C21B N21B O21B 122.2(7) . . ?
C21B N21B Pd2 112.4(5) . . ?
O21B N21B Pd2 125.4(5) . . ?
C26B N22B C22B 119.8(11) . . ?
C26B N22B Pd2 124.7(12) . . ?
C22B N22B Pd2 115.4(11) . . ?
N21B C21B C22B 117.4(8) . . ?
N21B C21B H21B 121.3 . . ?
C22B C21B H21B 121.3 . . ?
N22B C22B C23B 120.0(13) . . ?
N22B C22B C21B 115.4(12) . . ?
C23B C22B C21B 124.0(13) . . ?
C24B C23B C22B 119.3(14) . . ?
C24B C23B H23B 120.4 . . ?
C22B C23B H23B 120.4 . . ?
C25B C24B C23B 119.4(14) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 119.0(17) . . ?
C24B C25B H25B 120.5 . . ?
C26B C25B H25B 120.5 . . ?
N22B C26B C25B 122.0(15) . . ?
N22B C26B H26B 119.0 . . ?
C25B C26B H26B 119.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1A H1A O2 0.95 2.38 3.146(6) 137.8 .
C6A H6A O1A 0.95 2.15 2.95(2) 141.7 2_556
C6A H6A O1W 0.95 2.66 3.422(6) 137.7 2_556
C6B H6B O1B 0.95 2.13 2.94(5) 142.3 2_556
C3B H3B O31 0.95 2.66 3.242(12) 120.5 2_456
C1B H1B O9 0.95 2.38 2.955(11) 118.9 2_556
C1B H1B O1W 0.95 2.36 2.996(11) 124.0 2_556
C1M H1MA O6 0.98 2.56 3.094(5) 114.3 .
C33 H33 O10 0.95 2.56 3.357(5) 142.0 1_455
C35 H35 O7 0.95 2.53 3.228(4) 130.5 2_565
C36 H36 O41 0.95 2.15 2.957(4) 141.7 .
C41 H41 O5 0.95 2.34 3.279(4) 167.9 2
C45 H45 O8 0.95 2.58 3.195(4) 122.9 1_445
C46 H46 O31 0.95 2.15 2.947(4) 141.1 .
C11A H11A O9 0.95 2.34 3.143(6) 141.4 2_556
C15A H15A O4 0.95 2.51 3.358(11) 148.3 .
C16A H16A O21A 0.95 2.16 2.963(14) 140.9 .
C23A H23A O21A 0.95 2.52 3.33(3) 143.3 2
C26A H26A O11A 0.95 2.21 2.986(15) 138.5 .
C11B H11B O3 0.95 2.40 3.262(7) 150.3 .
C16B H16B O21B 0.95 2.10 2.908(13) 141.7 .
C21B H21B O4 0.95 2.55 3.378(7) 145.7 1_545
C26B H26B O11B 0.95 2.17 2.97(2) 141.4 .
O1M H1MO O11A 0.84 1.77 2.602(6) 168.2 2_556
O1M H1MO O21B 0.84 1.69 2.510(6) 163.4 2_556
O1M H1MO N21B 0.84 2.56 3.391(7) 169.3 2_556
O1W HWA O41 0.810(18) 1.788(19) 2.596(3) 176(4) 2
O1W HWB O21A 0.830(18) 1.80(2) 2.631(13) 176(4) .
O1W HWB N21A 0.830(18) 2.64(2) 3.406(6) 154(3) .
O1W HWB O11B 0.830(18) 1.92(2) 2.732(14) 167(4) .

_refine_diff_density_max         1.420
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.077

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: This is probably due to instrument limitations.
;
# end Validation Reply Form




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2385403'
loop_
_audit_author_name
_audit_author_address
'Catherine Raptopoulou'
;NCSR Demokritos
Greece
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H62 N26 O32 Pd5 Yb2'
_chemical_formula_weight         2561.45

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.1945(11)
_cell_length_b                   12.7509(12)
_cell_length_c                   13.0041(14)
_cell_angle_alpha                91.610(3)
_cell_angle_beta                 96.362(3)
_cell_angle_gamma                98.873(3)
_cell_volume                     1983.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    18793
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_F_000             1242
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.544
_shelx_estimated_absorpt_T_min   0.311
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC,2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21947
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.121
_diffrn_reflns_theta_max         22.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.717
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.717
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.717
_reflns_number_total             5154
_reflns_number_gt                3749
_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       'CrystalClear, Rigaku MSC,2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC,2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC,2005'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43'
_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)+(0.0597P)²+6.5554P] 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         5154
_refine_ls_number_parameters     782
_refine_ls_number_restraints     2040
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.007
_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
Yb1 Yb 0.16837(5) 0.32960(5) 0.30375(4) 0.0472(2) Uani 1 1 d . U . . .
Pd1 Pd 0.0000 0.0000 0.5000 0.0373(3) Uani 1 2 d S U P . .
O1A O 0.098(3) 0.195(2) 0.398(3) 0.057(4) Uani 0.607(11) 1 d D U P A 1
N1A N 0.0314(13) 0.1570(13) 0.4637(12) 0.049(4) Uani 0.607(11) 1 d D U P A 1
N2A N -0.0889(16) 0.0699(12) 0.6013(14) 0.043(4) Uani 0.607(11) 1 d D U P A 1
C1A C -0.0134(19) 0.2219(15) 0.5206(15) 0.047(4) Uani 0.607(11) 1 d D U P A 1
H1A H -0.0012 0.2965 0.5130 0.056 Uiso 0.607(11) 1 calc R U P A 1
C2A C -0.0813(18) 0.1743(14) 0.5942(15) 0.043(4) Uani 0.607(11) 1 d D U P A 1
C3A C -0.1371(19) 0.2349(15) 0.6589(17) 0.043(4) Uani 0.607(11) 1 d D U P A 1
H3A H -0.1289 0.3101 0.6570 0.052 Uiso 0.607(11) 1 calc R U P A 1
C4A C -0.204(2) 0.1790(15) 0.7249(18) 0.052(5) Uani 0.607(11) 1 d D U P A 1
H4A H -0.2479 0.2156 0.7651 0.062 Uiso 0.607(11) 1 calc R U P A 1
C5A C -0.2079(15) 0.0728(15) 0.7328(14) 0.044(4) Uani 0.607(11) 1 d D U P A 1
H5A H -0.2497 0.0365 0.7822 0.053 Uiso 0.607(11) 1 calc R U P A 1
C6A C -0.150(2) 0.0165(16) 0.6685(17) 0.049(5) Uani 0.607(11) 1 d D U P A 1
H6A H -0.1548 -0.0583 0.6722 0.059 Uiso 0.607(11) 1 calc R U P A 1
O1B O -0.083(4) -0.190(2) 0.618(4) 0.047(10) Uani 0.393(11) 1 d D U P A 2
N1B N -0.087(2) -0.0932(16) 0.5964(18) 0.048(6) Uani 0.393(11) 1 d D U P A 2
N2B N -0.066(2) 0.1145(15) 0.574(2) 0.037(5) Uani 0.393(11) 1 d D U P A 2
C1B C -0.144(3) -0.0379(17) 0.651(3) 0.048(6) Uani 0.393(11) 1 d D U P A 2
H1B H -0.1935 -0.0725 0.6955 0.058 Uiso 0.393(11) 1 calc R U P A 2
C2B C -0.131(3) 0.0738(17) 0.643(2) 0.038(5) Uani 0.393(11) 1 d D U P A 2
C3B C -0.191(4) 0.138(2) 0.700(3) 0.050(6) Uani 0.393(11) 1 d D U P A 2
H3B H -0.2388 0.1085 0.7482 0.059 Uiso 0.393(11) 1 calc R U P A 2
C4B C -0.176(3) 0.246(2) 0.684(3) 0.048(7) Uani 0.393(11) 1 d D U P A 2
H4B H -0.2154 0.2916 0.7196 0.057 Uiso 0.393(11) 1 calc R U P A 2
C5B C -0.106(2) 0.2873(19) 0.616(2) 0.037(5) Uani 0.393(11) 1 d D U P A 2
H5B H -0.0946 0.3614 0.6058 0.044 Uiso 0.393(11) 1 calc R U P A 2
C6B C -0.050(3) 0.2201(18) 0.563(3) 0.038(5) Uani 0.393(11) 1 d D U P A 2
H6B H 0.0014 0.2496 0.5172 0.045 Uiso 0.393(11) 1 calc R U P A 2
N3 N -0.0464(12) 0.3874(10) 0.3006(12) 0.072(3) Uani 1 1 d . U . . .
O2 O 0.0268(10) 0.4104(8) 0.3785(9) 0.077(3) Uani 1 1 d . U . . .
O3 O -0.0168(8) 0.3402(8) 0.2243(8) 0.072(2) Uani 1 1 d . U . . .
O4 O -0.1405(10) 0.4126(9) 0.2966(11) 0.105(4) Uani 1 1 d . U . . .
N4 N 0.2123(10) 0.5103(10) 0.1792(9) 0.057(3) Uani 1 1 d . U . . .
O5 O 0.1869(8) 0.4181(8) 0.1392(7) 0.063(2) Uani 1 1 d . U . . .
O6 O 0.2076(8) 0.5169(7) 0.2756(7) 0.064(2) Uani 1 1 d . U . . .
O7 O 0.2376(8) 0.5871(8) 0.1289(8) 0.070(3) Uani 1 1 d . U . . .
N5 N 0.3912(10) 0.2921(9) 0.3255(9) 0.056(2) Uani 1 1 d . U . . .
O8 O 0.3588(8) 0.3619(7) 0.2712(7) 0.062(2) Uani 1 1 d . U . . .
O9 O 0.3200(8) 0.2239(7) 0.3574(7) 0.059(2) Uani 1 1 d . U . . .
O10 O 0.4936(9) 0.2875(9) 0.3473(8) 0.078(3) Uani 1 1 d . U . . .
O1M O 0.2505(9) 0.3991(7) 0.4633(7) 0.065(2) Uani 1 1 d . U . . .
H1MO H 0.2464 0.3595 0.5137 0.078 Uiso 1 1 calc R U . B 2
C1MA C 0.304(3) 0.509(2) 0.501(2) 0.059(7) Uani 0.64(5) 1 d . U P C 2
HAM1 H 0.3302 0.5092 0.5754 0.088 Uiso 0.64(5) 1 calc R U P C 2
HAM2 H 0.3670 0.5330 0.4630 0.088 Uiso 0.64(5) 1 calc R U P C 2
HAM3 H 0.2487 0.5576 0.4909 0.088 Uiso 0.64(5) 1 calc R U P C 2
C1MB C 0.247(6) 0.497(4) 0.517(4) 0.059(7) Uani 0.36(5) 1 d . U P C 3
HBM1 H 0.2921 0.5011 0.5840 0.088 Uiso 0.36(5) 1 calc R U P C 3
HBM2 H 0.2762 0.5563 0.4756 0.088 Uiso 0.36(5) 1 calc R U P C 3
HBM3 H 0.1692 0.5023 0.5268 0.088 Uiso 0.36(5) 1 calc R U P C 3
O1W O 0.1364(8) 0.1981(8) 0.1811(6) 0.0524(19) Uani 1 1 d D U . . .
HWA H 0.166(8) 0.174(9) 0.133(7) 0.063 Uiso 1 1 d D U . . .
HWB H 0.068(2) 0.177(9) 0.172(9) 0.063 Uiso 1 1 d D U . . .
Pd3 Pd -0.40148(8) -0.10935(8) 0.10921(7) 0.0441(3) Uani 1 1 d . U . . .
O31 O -0.5443(8) -0.1030(8) 0.2778(7) 0.071(3) Uani 1 1 d D U . . .
N31 N -0.4920(9) -0.0518(9) 0.2123(8) 0.058(3) Uani 1 1 d D U . . .
N32 N -0.3781(8) 0.0468(7) 0.0777(7) 0.047(2) Uani 1 1 d D U . . .
C31 C -0.4935(12) 0.0508(10) 0.2069(10) 0.059(3) Uani 1 1 d D U . . .
H31 H -0.5353 0.0864 0.2500 0.071 Uiso 1 1 calc R U . . .
C32 C -0.4303(11) 0.1065(9) 0.1344(9) 0.050(3) Uani 1 1 d D U . . .
C33 C -0.4203(11) 0.2173(10) 0.1234(10) 0.058(3) Uani 1 1 d D U . . .
H33 H -0.4582 0.2601 0.1637 0.069 Uiso 1 1 calc R U . . .
C34 C -0.3523(11) 0.2614(11) 0.0507(10) 0.061(3) Uani 1 1 d D U . . .
H34 H -0.3436 0.3356 0.0409 0.073 Uiso 1 1 calc R U . . .
C35 C -0.2989(11) 0.1988(10) -0.0055(10) 0.060(3) Uani 1 1 d D U . . .
H35 H -0.2523 0.2290 -0.0544 0.072 Uiso 1 1 calc R U . . .
C36 C -0.3128(10) 0.0901(10) 0.0087(9) 0.052(3) Uani 1 1 d D U . . .
H36 H -0.2755 0.0460 -0.0309 0.062 Uiso 1 1 calc R U . . .
O41 O -0.2671(8) -0.1150(8) -0.0689(7) 0.068(3) Uani 1 1 d D U . . .
N41 N -0.3170(9) -0.1698(9) -0.0018(8) 0.057(3) Uani 1 1 d D U . . .
N42 N -0.4253(8) -0.2652(8) 0.1399(8) 0.050(2) Uani 1 1 d D U . . .
C41 C -0.3195(12) -0.2717(10) 0.0016(10) 0.061(3) Uani 1 1 d D U . . .
H41 H -0.2827 -0.3083 -0.0454 0.073 Uiso 1 1 calc R U . . .
C42 C -0.3799(11) -0.3290(10) 0.0788(10) 0.057(3) Uani 1 1 d D U . . .
C43 C -0.3872(13) -0.4376(11) 0.0913(12) 0.075(4) Uani 1 1 d D U . . .
H43 H -0.3540 -0.4812 0.0473 0.090 Uiso 1 1 calc R U . . .
C44 C -0.4441(15) -0.4793(12) 0.1692(14) 0.084(5) Uani 1 1 d D U . . .
H44 H -0.4518 -0.5534 0.1795 0.101 Uiso 1 1 calc R U . . .
C45 C -0.4909(12) -0.4143(11) 0.2337(12) 0.071(4) Uani 1 1 d D U . . .
H45 H -0.5285 -0.4433 0.2891 0.085 Uiso 1 1 calc R U . . .
C46 C -0.4822(10) -0.3065(10) 0.2163(10) 0.056(3) Uani 1 1 d D U . . .
H46 H -0.5165 -0.2619 0.2583 0.067 Uiso 1 1 calc R U . . .
Pd2 Pd -0.16829(8) -0.10508(8) 0.26209(8) 0.0495(3) Uani 1 1 d . U . . .
O11A O -0.2443(19) -0.2943(13) 0.3684(16) 0.061(4) Uani 0.554(8) 1 d D U P D 1
N11A N -0.2442(17) -0.1943(13) 0.3587(14) 0.054(4) Uani 0.554(8) 1 d D U P D 1
N12A N -0.2294(18) 0.0088(13) 0.3319(15) 0.048(4) Uani 0.554(8) 1 d D U P D 1
C11A C -0.3001(17) -0.1410(14) 0.4167(16) 0.054(4) Uani 0.554(8) 1 d D U P D 1
H11A H -0.3441 -0.1755 0.4655 0.064 Uiso 0.554(8) 1 calc R U P D 1
C12A C -0.292(3) -0.0294(16) 0.404(2) 0.050(4) Uani 0.554(8) 1 d D U P D 1
C13A C -0.341(3) 0.0396(18) 0.467(3) 0.058(5) Uani 0.554(8) 1 d D U P D 1
H13A H -0.3813 0.0127 0.5215 0.069 Uiso 0.554(8) 1 calc R U P D 1
C14A C -0.328(3) 0.1476(18) 0.447(3) 0.059(6) Uani 0.554(8) 1 d D U P D 1
H14A H -0.3606 0.1951 0.4874 0.070 Uiso 0.554(8) 1 calc R U P D 1
C15A C -0.269(3) 0.1840(19) 0.369(3) 0.055(6) Uani 0.554(8) 1 d D U P D 1
H15A H -0.2635 0.2565 0.3522 0.066 Uiso 0.554(8) 1 calc R U P D 1
C16A C -0.217(3) 0.1135(17) 0.315(3) 0.050(5) Uani 0.554(8) 1 d D U P D 1
H16A H -0.1721 0.1403 0.2634 0.060 Uiso 0.554(8) 1 calc R U P D 1
O21A O -0.073(2) 0.0887(14) 0.1506(19) 0.056(4) Uani 0.554(8) 1 d D U P D 1
N21A N -0.0769(16) -0.0123(13) 0.1563(13) 0.050(4) Uani 0.554(8) 1 d D U P D 1
N22A N -0.096(4) -0.2174(18) 0.181(3) 0.052(5) Uani 0.554(8) 1 d D U P D 1
C21A C -0.0266(19) -0.0691(15) 0.0983(18) 0.059(5) Uani 0.554(8) 1 d D U P D 1
H21A H 0.0188 -0.0342 0.0507 0.071 Uiso 0.554(8) 1 calc R U P D 1
C22A C -0.037(3) -0.1849(17) 0.103(2) 0.048(7) Uiso 0.554(8) 1 d D U P D 1
C23A C 0.009(3) -0.254(2) 0.041(3) 0.053(7) Uani 0.554(8) 1 d D U P D 1
H23A H 0.0496 -0.2285 -0.0135 0.064 Uiso 0.554(8) 1 calc R U P D 1
C24A C -0.008(4) -0.361(2) 0.060(3) 0.057(6) Uani 0.554(8) 1 d D U P D 1
H24A H 0.0294 -0.4086 0.0253 0.068 Uiso 0.554(8) 1 calc R U P D 1
C25A C -0.079(3) -0.396(2) 0.132(3) 0.057(6) Uani 0.554(8) 1 d D U P D 1
H25A H -0.1006 -0.4701 0.1396 0.068 Uiso 0.554(8) 1 calc R U P D 1
C26A C -0.120(4) -0.323(2) 0.194(3) 0.055(6) Uani 0.554(8) 1 d D U P D 1
H26A H -0.1646 -0.3479 0.2459 0.066 Uiso 0.554(8) 1 calc R U P D 1
O11B O -0.051(3) 0.059(2) 0.149(2) 0.061(4) Uani 0.446(8) 1 d D U P D 2
N11B N -0.1213(17) 0.0388(15) 0.2152(15) 0.049(4) Uani 0.446(8) 1 d D U P D 2
N12B N -0.248(3) -0.0129(15) 0.359(2) 0.051(7) Uiso 0.446(8) 1 d D U P D 2
C11B C -0.166(2) 0.1170(18) 0.2554(19) 0.049(5) Uani 0.446(8) 1 d D U P D 2
H11B H -0.1522 0.1875 0.2328 0.058 Uiso 0.446(8) 1 calc R U P D 2
C12B C -0.236(4) 0.089(2) 0.335(3) 0.054(6) Uani 0.446(8) 1 d D U P D 2
C13B C -0.290(4) 0.161(2) 0.389(4) 0.057(7) Uani 0.446(8) 1 d D U P D 2
H13B H -0.2793 0.2347 0.3756 0.068 Uiso 0.446(8) 1 calc R U P D 2
C14B C -0.358(4) 0.121(2) 0.463(3) 0.060(7) Uani 0.446(8) 1 d D U P D 2
H14B H -0.3981 0.1669 0.4972 0.072 Uiso 0.446(8) 1 calc R U P D 2
C15B C -0.368(4) 0.017(3) 0.485(3) 0.058(5) Uani 0.446(8) 1 d D U P D 2
H15B H -0.4131 -0.0102 0.5361 0.069 Uiso 0.446(8) 1 calc R U P D 2
C16B C -0.310(4) -0.050(2) 0.433(3) 0.053(6) Uani 0.446(8) 1 d D U P D 2
H16B H -0.3155 -0.1222 0.4491 0.064 Uiso 0.446(8) 1 calc R U P D 2
O21B O -0.2840(19) -0.2671(18) 0.3978(17) 0.056(4) Uani 0.446(8) 1 d D U P D 2
N21B N -0.222(2) -0.2541(17) 0.3245(19) 0.054(5) Uani 0.446(8) 1 d D U P D 2
N22B N -0.099(5) -0.199(2) 0.177(4) 0.042(7) Uiso 0.446(8) 1 d D U P D 2
C21B C -0.180(2) -0.3291(18) 0.2800(18) 0.048(5) Uani 0.446(8) 1 d D U P D 2
H21B H -0.1977 -0.4007 0.2989 0.058 Uiso 0.446(8) 1 calc R U P D 2
C22B C -0.106(4) -0.301(2) 0.200(4) 0.044(7) Uani 0.446(8) 1 d D U P D 2
C23B C -0.061(4) -0.375(2) 0.142(4) 0.054(8) Uani 0.446(8) 1 d D U P D 2
H23B H -0.0638 -0.4468 0.1609 0.064 Uiso 0.446(8) 1 calc R U P D 2
C24B C -0.012(5) -0.338(3) 0.058(4) 0.057(8) Uiso 0.446(8) 1 d D U P D 2
H24B H 0.0074 -0.3860 0.0087 0.069 Uiso 0.446(8) 1 calc R U P D 2
C25B C 0.010(5) -0.229(3) 0.044(4) 0.066(9) Uiso 0.554(8) 1 d D U P D 2
H25B H 0.0571 -0.2027 -0.0057 0.079 Uiso 0.446(8) 1 calc R U P D 2
C26B C -0.037(3) -0.159(2) 0.104(3) 0.041(8) Uiso 0.446(8) 1 d D U P D 2
H26B H -0.0253 -0.0848 0.0926 0.050 Uiso 0.446(8) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1W 2.240(9) . ?
Yb1 O1B 2.24(2) 2_556 ?
Yb1 O1A 2.259(18) . ?
Yb1 O1M 2.293(9) . ?
Yb1 O8 2.382(9) . ?
Yb1 O3 2.402(10) . ?
Yb1 O6 2.409(9) . ?
Yb1 O2 2.419(10) . ?
Yb1 O5 2.463(9) . ?
Yb1 O9 2.502(9) . ?
Yb1 N5 2.816(12) . ?
Yb1 N3 2.824(14) . ?
Yb1 HWB 2.61(9) . ?
Pd1 N1B 2.02(2) . ?
Pd1 N1B 2.02(2) 2_556 ?
Pd1 N2B 2.04(2) 2_556 ?
Pd1 N2B 2.04(2) . ?
Pd1 N1A 2.058(15) 2_556 ?
Pd1 N1A 2.058(15) . ?
Pd1 N2A 2.062(15) 2_556 ?
Pd1 N2A 2.062(15) . ?
O1A N1A 1.289(18) . ?
N1A C1A 1.314(17) . ?
N2A C2A 1.326(17) . ?
N2A C6A 1.346(17) . ?
C1A C2A 1.422(18) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.422(19) . ?
C3A C4A 1.386(17) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.354(18) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.399(18) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
O1B N1B 1.288(19) . ?
O1B Yb1 2.24(2) 2_556 ?
N1B C1B 1.312(19) . ?
N2B C2B 1.333(18) . ?
N2B C6B 1.345(18) . ?
C1B C2B 1.416(19) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.42(2) . ?
C3B C4B 1.387(19) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.35(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.39(2) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N3 O4 1.235(15) . ?
N3 O3 1.261(16) . ?
N3 O2 1.270(16) . ?
N4 O7 1.213(13) . ?
N4 O5 1.251(14) . ?
N4 O6 1.263(13) . ?
N5 O8 1.237(13) . ?
N5 O9 1.244(13) . ?
N5 O10 1.260(14) . ?
O1M C1MB 1.42(5) . ?
O1M C1MA 1.50(3) . ?
O1M H1MO 0.8400 . ?
C1MA HAM1 0.9800 . ?
C1MA HAM2 0.9800 . ?
C1MA HAM3 0.9800 . ?
C1MB HBM1 0.9800 . ?
C1MB HBM2 0.9800 . ?
C1MB HBM3 0.9800 . ?
O1W HWA 0.83(2) . ?
O1W HWB 0.83(2) . ?
Pd3 N31 2.019(11) . ?
Pd3 N42 2.021(10) . ?
Pd3 N32 2.027(9) . ?
Pd3 N41 2.062(11) . ?
O31 N31 1.259(12) . ?
N31 C31 1.315(14) . ?
N32 C32 1.324(13) . ?
N32 C36 1.340(13) . ?
C31 C32 1.420(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.411(15) . ?
C33 C34 1.399(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.352(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O41 N41 1.280(12) . ?
N41 C41 1.297(14) . ?
N42 C42 1.342(16) . ?
N42 C46 1.348(15) . ?
C41 C42 1.457(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(17) . ?
C43 C44 1.37(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(17) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Pd2 N11A 1.935(16) . ?
Pd2 N22B 1.954(17) . ?
Pd2 N11B 1.971(18) . ?
Pd2 N12A 1.975(16) . ?
Pd2 N12B 2.106(18) . ?
Pd2 N22A 2.109(17) . ?
Pd2 N21B 2.13(2) . ?
Pd2 N21A 2.135(17) . ?
O11A N11A 1.284(17) . ?
N11A C11A 1.312(18) . ?
N12A C12A 1.330(18) . ?
N12A C16A 1.348(17) . ?
C11A C12A 1.428(19) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.423(19) . ?
C13A C14A 1.397(19) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.354(19) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.398(19) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
O21A N21A 1.286(18) . ?
N21A C21A 1.296(19) . ?
N22A C22A 1.35(2) . ?
N22A C26A 1.35(2) . ?
C21A C22A 1.47(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.39(2) . ?
C23A C24A 1.37(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.39(2) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.39(2) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
O11B N11B 1.284(19) . ?
N11B C11B 1.329(19) . ?
N12B C12B 1.333(18) . ?
N12B C16B 1.341(18) . ?
C11B C12B 1.431(19) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.42(2) . ?
C13B C14B 1.393(19) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.36(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.39(2) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
O21B N21B 1.281(18) . ?
N21B C21B 1.30(2) . ?
N22B C22B 1.34(2) . ?
N22B C26B 1.35(2) . ?
C21B C22B 1.47(2) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.40(2) . ?
C23B C24B 1.37(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.39(2) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.39(2) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?

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
O1W Yb1 O1B 76.0(13) . 2_556 ?
O1W Yb1 O1A 80.8(10) . . ?
O1W Yb1 O1M 150.5(3) . . ?
O1B Yb1 O1M 88.8(16) 2_556 . ?
O1A Yb1 O1M 82.4(12) . . ?
O1W Yb1 O8 89.0(3) . . ?
O1B Yb1 O8 127.2(11) 2_556 . ?
O1A Yb1 O8 123.2(10) . . ?
O1M Yb1 O8 80.2(4) . . ?
O1W Yb1 O3 76.7(4) . . ?
O1B Yb1 O3 84.0(14) 2_556 . ?
O1A Yb1 O3 89.8(11) . . ?
O1M Yb1 O3 127.4(4) . . ?
O8 Yb1 O3 141.6(3) . . ?
O1W Yb1 O6 126.2(3) . . ?
O1B Yb1 O6 152.1(9) 2_556 . ?
O1A Yb1 O6 150.2(8) . . ?
O1M Yb1 O6 77.4(3) . . ?
O8 Yb1 O6 74.7(3) . . ?
O3 Yb1 O6 85.3(3) . . ?
O1W Yb1 O2 125.7(4) . . ?
O1B Yb1 O2 79.5(9) 2_556 . ?
O1A Yb1 O2 80.2(7) . . ?
O1M Yb1 O2 74.5(4) . . ?
O8 Yb1 O2 142.7(4) . . ?
O3 Yb1 O2 53.0(4) . . ?
O6 Yb1 O2 73.4(3) . . ?
O1W Yb1 O5 74.7(3) . . ?
O1B Yb1 O5 145.9(16) 2_556 . ?
O1A Yb1 O5 152.5(12) . . ?
O1M Yb1 O5 125.1(3) . . ?
O8 Yb1 O5 69.3(3) . . ?
O3 Yb1 O5 72.6(3) . . ?
O6 Yb1 O5 51.5(3) . . ?
O2 Yb1 O5 104.1(4) . . ?
O1W Yb1 O9 78.1(3) . . ?
O1B Yb1 O9 75.6(11) 2_556 . ?
O1A Yb1 O9 71.6(9) . . ?
O1M Yb1 O9 73.6(3) . . ?
O8 Yb1 O9 51.7(3) . . ?
O3 Yb1 O9 150.7(3) . . ?
O6 Yb1 O9 122.0(3) . . ?
O2 Yb1 O9 139.5(3) . . ?
O5 Yb1 O9 114.5(3) . . ?
O1W Yb1 N5 85.9(3) . . ?
O1B Yb1 N5 101.8(11) 2_556 . ?
O1A Yb1 N5 97.5(10) . . ?
O1M Yb1 N5 72.4(4) . . ?
O8 Yb1 N5 25.8(3) . . ?
O3 Yb1 N5 159.8(4) . . ?
O6 Yb1 N5 97.1(3) . . ?
O2 Yb1 N5 146.8(4) . . ?
O5 Yb1 N5 93.2(3) . . ?
O9 Yb1 N5 26.2(3) . . ?
O1W Yb1 N3 101.1(4) . . ?
O1B Yb1 N3 80.4(11) 2_556 . ?
O1A Yb1 N3 84.0(9) . . ?
O1M Yb1 N3 101.1(4) . . ?
O8 Yb1 N3 152.4(3) . . ?
O3 Yb1 N3 26.4(4) . . ?
O6 Yb1 N3 78.6(3) . . ?
O2 Yb1 N3 26.6(4) . . ?
O5 Yb1 N3 88.5(4) . . ?
O9 Yb1 N3 155.4(3) . . ?
N5 Yb1 N3 173.0(4) . . ?
O1W Yb1 HWB 17.5(14) . . ?
O1B Yb1 HWB 67(3) 2_556 . ?
O1A Yb1 HWB 73(3) . . ?
O1M Yb1 HWB 154(3) . . ?
O8 Yb1 HWB 106.4(13) . . ?
O3 Yb1 HWB 62(2) . . ?
O6 Yb1 HWB 128(3) . . ?
O2 Yb1 HWB 108.3(14) . . ?
O5 Yb1 HWB 80(3) . . ?
O9 Yb1 HWB 91(2) . . ?
N5 Yb1 HWB 102.5(16) . . ?
N3 Yb1 HWB 84.5(17) . . ?
N1B Pd1 N1B 180.0 . 2_556 ?
N1B Pd1 N2B 98.6(7) . 2_556 ?
N1B Pd1 N2B 81.4(7) 2_556 2_556 ?
N1B Pd1 N2B 81.4(7) . . ?
N1B Pd1 N2B 98.6(7) 2_556 . ?
N2B Pd1 N2B 180.0 2_556 . ?
N1A Pd1 N1A 180.0 2_556 . ?
N1A Pd1 N2A 78.4(6) 2_556 2_556 ?
N1A Pd1 N2A 101.6(6) . 2_556 ?
N1A Pd1 N2A 101.6(6) 2_556 . ?
N1A Pd1 N2A 78.4(6) . . ?
N2A Pd1 N2A 180.0 2_556 . ?
N1A O1A Yb1 150.8(19) . . ?
O1A N1A C1A 119.7(18) . . ?
O1A N1A Pd1 125.3(15) . . ?
C1A N1A Pd1 114.6(11) . . ?
C2A N2A C6A 121.9(15) . . ?
C2A N2A Pd1 113.7(10) . . ?
C6A N2A Pd1 124.3(12) . . ?
N1A C1A C2A 116.3(16) . . ?
N1A C1A H1A 121.8 . . ?
C2A C1A H1A 121.8 . . ?
N2A C2A C3A 121.0(14) . . ?
N2A C2A C1A 116.8(15) . . ?
C3A C2A C1A 122.2(16) . . ?
C4A C3A C2A 116.8(16) . . ?
C4A C3A H3A 121.6 . . ?
C2A C3A H3A 121.6 . . ?
C5A C4A C3A 120.9(17) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C4A C5A C6A 120.1(16) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
N2A C6A C5A 119.1(17) . . ?
N2A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
N1B O1B Yb1 144(2) . 2_556 ?
O1B N1B C1B 119(2) . . ?
O1B N1B Pd1 129.7(19) . . ?
C1B N1B Pd1 111.2(14) . . ?
C2B N2B C6B 119.2(18) . . ?
C2B N2B Pd1 111.7(12) . . ?
C6B N2B Pd1 129.0(15) . . ?
N1B C1B C2B 119.4(19) . . ?
N1B C1B H1B 120.3 . . ?
C2B C1B H1B 120.3 . . ?
N2B C2B C1B 116.1(17) . . ?
N2B C2B C3B 121.5(17) . . ?
C1B C2B C3B 122.3(19) . . ?
C4B C3B C2B 117.7(19) . . ?
C4B C3B H3B 121.1 . . ?
C2B C3B H3B 121.1 . . ?
C5B C4B C3B 120(2) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
C4B C5B C6B 119.6(19) . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B H5B 120.2 . . ?
N2B C6B C5B 122(2) . . ?
N2B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
O4 N3 O3 120.8(16) . . ?
O4 N3 O2 122.8(16) . . ?
O3 N3 O2 116.3(13) . . ?
O4 N3 Yb1 178.4(13) . . ?
O3 N3 Yb1 57.8(7) . . ?
O2 N3 Yb1 58.6(7) . . ?
N3 O2 Yb1 94.8(9) . . ?
N3 O3 Yb1 95.9(9) . . ?
O7 N4 O5 122.5(12) . . ?
O7 N4 O6 122.8(12) . . ?
O5 N4 O6 114.6(11) . . ?
O7 N4 Yb1 176.1(9) . . ?
O5 N4 Yb1 58.6(6) . . ?
O6 N4 Yb1 56.2(6) . . ?
N4 O5 Yb1 95.7(7) . . ?
N4 O6 Yb1 97.9(8) . . ?
O8 N5 O9 118.5(12) . . ?
O8 N5 O10 121.7(12) . . ?
O9 N5 O10 119.7(11) . . ?
O8 N5 Yb1 57.1(7) . . ?
O9 N5 Yb1 62.7(7) . . ?
O10 N5 Yb1 170.3(9) . . ?
N5 O8 Yb1 97.1(7) . . ?
N5 O9 Yb1 91.1(7) . . ?
C1MB O1M Yb1 131(2) . . ?
C1MA O1M Yb1 132.5(12) . . ?
C1MA O1M H1MO 109.5 . . ?
Yb1 O1M H1MO 117.8 . . ?
O1M C1MA HAM1 109.5 . . ?
O1M C1MA HAM2 109.5 . . ?
HAM1 C1MA HAM2 109.5 . . ?
O1M C1MA HAM3 109.5 . . ?
HAM1 C1MA HAM3 109.5 . . ?
HAM2 C1MA HAM3 109.5 . . ?
O1M C1MB HBM1 109.5 . . ?
O1M C1MB HBM2 109.5 . . ?
HBM1 C1MB HBM2 109.5 . . ?
O1M C1MB HBM3 109.5 . . ?
HBM1 C1MB HBM3 109.5 . . ?
HBM2 C1MB HBM3 109.5 . . ?
Yb1 O1W HWA 141(8) . . ?
Yb1 O1W HWB 108(8) . . ?
HWA O1W HWB 109(5) . . ?
N31 Pd3 N42 100.6(4) . . ?
N31 Pd3 N32 79.5(4) . . ?
N42 Pd3 N32 179.7(4) . . ?
N31 Pd3 N41 176.8(4) . . ?
N42 Pd3 N41 79.3(4) . . ?
N32 Pd3 N41 100.6(4) . . ?
O31 N31 C31 119.4(11) . . ?
O31 N31 Pd3 127.1(9) . . ?
C31 N31 Pd3 113.5(8) . . ?
C32 N32 C36 120.8(10) . . ?
C32 N32 Pd3 114.4(7) . . ?
C36 N32 Pd3 124.7(9) . . ?
N31 C31 C32 117.7(12) . . ?
N31 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
N32 C32 C33 121.3(11) . . ?
N32 C32 C31 114.8(11) . . ?
C33 C32 C31 123.9(12) . . ?
C34 C33 C32 117.3(12) . . ?
C34 C33 H33 121.4 . . ?
C32 C33 H33 121.4 . . ?
C35 C34 C33 120.3(12) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.6(12) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
N32 C36 C35 120.7(12) . . ?
N32 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
O41 N41 C41 121.9(12) . . ?
O41 N41 Pd3 125.0(9) . . ?
C41 N41 Pd3 113.0(9) . . ?
C42 N42 C46 119.8(11) . . ?
C42 N42 Pd3 116.0(8) . . ?
C46 N42 Pd3 124.2(10) . . ?
N41 C41 C42 118.8(13) . . ?
N41 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
N42 C42 C43 122.8(13) . . ?
N42 C42 C41 112.9(11) . . ?
C43 C42 C41 124.2(13) . . ?
C44 C43 C42 117.3(14) . . ?
C44 C43 H43 121.3 . . ?
C42 C43 H43 121.3 . . ?
C43 C44 C45 120.6(14) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.3(13) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
N42 C46 C45 120.0(13) . . ?
N42 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
N22B Pd2 N11B 105.3(9) . . ?
N11A Pd2 N12A 83.5(7) . . ?
N22B Pd2 N12B 176.0(9) . . ?
N11B Pd2 N12B 78.7(7) . . ?
N11A Pd2 N22A 101.0(8) . . ?
N12A Pd2 N22A 175.5(8) . . ?
N22B Pd2 N21B 79.3(9) . . ?
N11B Pd2 N21B 175.1(9) . . ?
N12B Pd2 N21B 96.7(7) . . ?
N11A Pd2 N21A 176.6(8) . . ?
N12A Pd2 N21A 99.2(6) . . ?
N22A Pd2 N21A 76.3(8) . . ?
O11A N11A C11A 121.1(17) . . ?
O11A N11A Pd2 126.8(16) . . ?
C11A N11A Pd2 112.1(12) . . ?
C12A N12A C16A 119.3(16) . . ?
C12A N12A Pd2 111.4(12) . . ?
C16A N12A Pd2 129.3(14) . . ?
N11A C11A C12A 117.6(16) . . ?
N11A C11A H11A 121.2 . . ?
C12A C11A H11A 121.2 . . ?
N12A C12A C13A 120.9(16) . . ?
N12A C12A C11A 115.3(16) . . ?
C13A C12A C11A 123.7(17) . . ?
C14A C13A C12A 118.6(17) . . ?
C14A C13A H13A 120.7 . . ?
C12A C13A H13A 120.7 . . ?
C15A C14A C13A 119.5(18) . . ?
C15A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C14A C15A C16A 119.1(18) . . ?
C14A C15A H15A 120.5 . . ?
C16A C15A H15A 120.5 . . ?
N12A C16A C15A 122.4(18) . . ?
N12A C16A H16A 118.8 . . ?
C15A C16A H16A 118.8 . . ?
O21A N21A C21A 124.0(18) . . ?
O21A N21A Pd2 123.4(14) . . ?
C21A N21A Pd2 112.5(13) . . ?
C22A N22A C26A 117.9(16) . . ?
C22A N22A Pd2 119.0(15) . . ?
C26A N22A Pd2 122.6(18) . . ?
N21A C21A C22A 122.9(18) . . ?
N21A C21A H21A 118.5 . . ?
C22A C21A H21A 118.5 . . ?
N22A C22A C23A 123.1(18) . . ?
N22A C22A C21A 109.1(18) . . ?
C23A C22A C21A 128(2) . . ?
C24A C23A C22A 119(2) . . ?
C24A C23A H23A 120.7 . . ?
C22A C23A H23A 120.7 . . ?
C23A C24A C25A 118.4(19) . . ?
C23A C24A H24A 120.8 . . ?
C25A C24A H24A 120.8 . . ?
C24A C25A C26A 120(2) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
N22A C26A C25A 121(2) . . ?
N22A C26A H26A 119.3 . . ?
C25A C26A H26A 119.3 . . ?
O11B N11B C11B 119.9(19) . . ?
O11B N11B Pd2 123.2(18) . . ?
C11B N11B Pd2 116.8(13) . . ?
C12B N12B C16B 121.4(17) . . ?
C12B N12B Pd2 112.5(13) . . ?
C16B N12B Pd2 126.0(16) . . ?
N11B C11B C12B 116.2(18) . . ?
N11B C11B H11B 121.9 . . ?
C12B C11B H11B 121.9 . . ?
N12B C12B C13B 119.8(17) . . ?
N12B C12B C11B 115.3(17) . . ?
C13B C12B C11B 124.8(19) . . ?
C14B C13B C12B 118.1(19) . . ?
C14B C13B H13B 120.9 . . ?
C12B C13B H13B 120.9 . . ?
C15B C14B C13B 120(2) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C14B C15B C16B 119(2) . . ?
C14B C15B H15B 120.3 . . ?
C16B C15B H15B 120.3 . . ?
N12B C16B C15B 121(2) . . ?
N12B C16B H16B 119.5 . . ?
C15B C16B H16B 119.5 . . ?
O21B N21B C21B 125(2) . . ?
O21B N21B Pd2 124.4(17) . . ?
C21B N21B Pd2 110.6(14) . . ?
C22B N22B C26B 121.1(17) . . ?
C22B N22B Pd2 118.7(16) . . ?
C26B N22B Pd2 120.0(18) . . ?
N21B C21B C22B 119.0(19) . . ?
N21B C21B H21B 120.5 . . ?
C22B C21B H21B 120.5 . . ?
N22B C22B C23B 123(2) . . ?
N22B C22B C21B 112(2) . . ?
C23B C22B C21B 125(2) . . ?
C24B C23B C22B 116(2) . . ?
C24B C23B H23B 121.9 . . ?
C22B C23B H23B 121.9 . . ?
C23B C24B C25B 120(2) . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B C26B 120(2) . . ?
C24B C25B H25B 119.8 . . ?
C26B C25B H25B 119.8 . . ?
N22B C26B C25B 118(2) . . ?
N22B C26B H26B 121.1 . . ?
C25B C26B H26B 121.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1A H1A O2 0.95 2.32 3.08(2) 136.6 .
C6A H6A O1A 0.95 2.19 2.99(3) 142.0 2_556
C6A H6A O1W 0.95 2.66 3.42(2) 137.4 2_556
C6B H6B O1B 0.95 2.28 3.04(4) 137.0 2_556
C3B H3B O31 0.95 2.62 3.24(4) 123.3 2_456
C1B H1B O9 0.95 2.31 2.94(3) 122.4 2_556
C1B H1B O1W 0.95 2.42 3.03(3) 122.0 2_556
C33 H33 O10 0.95 2.55 3.347(17) 141.8 1_455
C35 H35 O7 0.95 2.55 3.235(15) 129.1 2_565
C36 H36 O41 0.95 2.12 2.931(17) 142.7 .
C41 H41 O5 0.95 2.35 3.294(17) 170.5 2
C45 H45 O8 0.95 2.64 3.225(16) 120.5 1_445
C46 H46 O31 0.95 2.12 2.927(18) 142.3 .
C11A H11A O9 0.95 2.40 3.17(2) 138.3 2_556
C15A H15A O4 0.95 2.48 3.31(3) 145.8 .
C16A H16A O21A 0.95 2.15 2.95(3) 141.2 .
C23A H23A O21A 0.95 2.56 3.39(3) 145.8 2
C26A H26A O11A 0.95 2.11 2.91(4) 142.1 .
C11B H11B O3 0.95 2.36 3.19(2) 145.7 .
C16B H16B O21B 0.95 2.05 2.87(4) 143.0 .
C21B H21B O4 0.95 2.58 3.41(3) 146.0 1_545
C26B H26B O11B 0.95 2.04 2.86(4) 143.7 .
O1M H1MO O21B 0.84 1.75 2.55(2) 158.5 2_556
O1M H1MO N21B 0.84 2.55 3.38(2) 173.5 2_556
O1W HWA O41 0.83(2) 1.81(5) 2.596(13) 159(12) 2
O1W HWB O21A 0.83(2) 1.90(5) 2.70(3) 163(12) .
O1W HWB N21A 0.83(2) 2.75(9) 3.42(2) 139(11) .
O1W HWB O11B 0.83(2) 1.92(8) 2.65(3) 148(12) .

_refine_diff_density_max         1.420
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.162

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We examined three crystals, all of which were poorly 
diffracting. The crystal ultimately selected for data collection 
was the best among them; however, even in this case, the I/\s value 
dropped below 3 beyond 2\q = 45 degrees. As a result, we decided to 
limit the data to 45 degrees. While this choice affects the ratio 
of measurements to refined parameters and likely impacts the 
accuracy of atomic and geometric parameters, as well as the 
reliability of angular-dependent terms such as Uijs, the final 
derived model is of comparable quality to those obtained from the 
other data sets in this study, particularly when considering the 
presence of disorder.
;
_vrf_PLAT088_shelx               
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.59 Note  
RESPONSE: Please read the answer to   THETM01_ALERT_3_A  given above.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: This is probably due to instrument limitations.
;
# end Validation Reply Form




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2385401'
loop_
_audit_author_name
_audit_author_address
'Catherine Raptopoulou'
;NCSR Demokritos
Greece
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H62 Gd2 N26 O32 Pd5'
_chemical_formula_weight         2529.87

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.1672(7)
_cell_length_b                   12.7842(5)
_cell_length_c                   13.0950(7)
_cell_angle_alpha                91.6390(10)
_cell_angle_beta                 96.3480(10)
_cell_angle_gamma                98.5460(10)
_cell_volume                     1999.83(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    24873
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_F_000             1230
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.835
_shelx_estimated_absorpt_T_min   0.362
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31987
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8633
_reflns_number_gt                6372
_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       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0400P)²+4.7272P] 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         8633
_refine_ls_number_parameters     825
_refine_ls_number_restraints     1458
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001

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
Gd1 Gd 0.16855(3) 0.33227(3) 0.30331(3) 0.03730(11) Uani 1 1 d . U . . .
Pd1 Pd 0.0000 0.0000 0.5000 0.02876(15) Uani 1 2 d S U P . .
O1A O 0.087(3) 0.1866(15) 0.3865(17) 0.049(4) Uani 0.708(8) 1 d . U P A 1
N1A N 0.0307(6) 0.1539(6) 0.4649(6) 0.039(2) Uani 0.708(8) 1 d . U P A 1
N2A N -0.0867(7) 0.0692(7) 0.6009(6) 0.0314(18) Uani 0.708(8) 1 d . U P A 1
C1A C -0.0131(10) 0.2197(9) 0.5202(8) 0.039(2) Uani 0.708(8) 1 d . U P A 1
H1A H -0.0007 0.2938 0.5114 0.046 Uiso 0.708(8) 1 calc R U P A 1
C2A C -0.0813(8) 0.1736(11) 0.5955(8) 0.035(2) Uani 0.708(8) 1 d . U P A 1
C3A C -0.1370(10) 0.2329(12) 0.6586(11) 0.044(3) Uani 0.708(8) 1 d . U P A 1
H3A H -0.1301 0.3077 0.6554 0.053 Uiso 0.708(8) 1 calc R U P A 1
C4A C -0.2016(10) 0.1798(12) 0.7248(10) 0.044(3) Uani 0.708(8) 1 d . U P A 1
H4A H -0.2426 0.2177 0.7667 0.053 Uiso 0.708(8) 1 calc R U P A 1
C5A C -0.2081(9) 0.0714(10) 0.7319(8) 0.046(2) Uani 0.708(8) 1 d . U P A 1
H5A H -0.2520 0.0351 0.7793 0.055 Uiso 0.708(8) 1 calc R U P A 1
C6A C -0.1497(9) 0.0161(11) 0.6689(8) 0.037(2) Uani 0.708(8) 1 d . U P A 1
H6A H -0.1536 -0.0584 0.6730 0.044 Uiso 0.708(8) 1 calc R U P A 1
O1B O -0.095(5) -0.204(3) 0.596(3) 0.029(6) Uani 0.292(8) 1 d . U P A 2
N1B N -0.0863(14) -0.0895(13) 0.6004(13) 0.031(3) Uani 0.292(8) 1 d . U P A 2
N2B N -0.0662(18) 0.1177(19) 0.5743(16) 0.031(3) Uani 0.292(8) 1 d . U P A 2
C6B C -0.050(2) 0.215(2) 0.560(2) 0.033(4) Uani 0.292(8) 1 d . U P A 2
H6B H -0.0020 0.2416 0.5107 0.039 Uiso 0.292(8) 1 calc R U P A 2
C5B C -0.1011(19) 0.2868(19) 0.617(2) 0.041(5) Uani 0.292(8) 1 d . U P A 2
H5B H -0.0872 0.3609 0.6081 0.049 Uiso 0.292(8) 1 calc R U P A 2
C4B C -0.174(3) 0.243(2) 0.687(2) 0.034(5) Uani 0.292(8) 1 d . U P A 2
H4B H -0.2139 0.2875 0.7232 0.041 Uiso 0.292(8) 1 calc R U P A 2
C3B C -0.189(3) 0.133(3) 0.703(2) 0.040(5) Uani 0.292(8) 1 d . U P A 2
H3B H -0.2357 0.1034 0.7519 0.048 Uiso 0.292(8) 1 calc R U P A 2
C2B C -0.132(2) 0.070(2) 0.645(2) 0.032(4) Uani 0.292(8) 1 d . U P A 2
C1B C -0.144(2) -0.035(2) 0.654(2) 0.034(5) Uiso 0.292(8) 1 d . U P A 2
H1B H -0.1932 -0.0689 0.6981 0.040 Uiso 0.292(8) 1 calc R U P A 2
N3 N -0.0552(7) 0.3895(6) 0.2921(8) 0.071(2) Uani 1 1 d . U . . .
O2 O 0.0163(6) 0.4136(5) 0.3714(5) 0.0768(17) Uani 1 1 d . U . . .
O3 O -0.0215(5) 0.3439(5) 0.2198(5) 0.0694(15) Uani 1 1 d . U . . .
O4 O -0.1500(6) 0.4114(6) 0.2887(7) 0.104(3) Uani 1 1 d . U . . .
N4 N 0.2158(5) 0.5146(5) 0.1767(5) 0.0464(14) Uani 1 1 d . U . . .
O5 O 0.1917(5) 0.4219(4) 0.1377(4) 0.0591(14) Uani 1 1 d . U . . .
O6 O 0.2123(5) 0.5238(4) 0.2727(4) 0.0568(13) Uani 1 1 d . U . . .
O7 O 0.2441(5) 0.5898(4) 0.1261(4) 0.0655(16) Uani 1 1 d . U . . .
N5 N 0.4000(5) 0.2925(5) 0.3312(5) 0.0496(14) Uani 1 1 d . U . . .
O8 O 0.3665(4) 0.3637(4) 0.2752(5) 0.0617(15) Uani 1 1 d . U . . .
O9 O 0.3232(4) 0.2262(4) 0.3592(4) 0.0523(12) Uani 1 1 d . U . . .
O10 O 0.4983(5) 0.2883(5) 0.3542(5) 0.0763(19) Uani 1 1 d . U . . .
O1M O 0.2495(5) 0.4037(4) 0.4676(4) 0.0587(13) Uani 1 1 d . U . . .
H1MO H 0.2454 0.3594 0.5136 0.070 Uiso 1 1 calc R U . B 2
C1MA C 0.312(4) 0.505(2) 0.512(3) 0.060(8) Uani 0.50(9) 1 d . U P C 2
HAM1 H 0.3299 0.5003 0.5862 0.090 Uiso 0.50(9) 1 calc R U P C 2
HAM2 H 0.3808 0.5225 0.4799 0.090 Uiso 0.50(9) 1 calc R U P C 2
HAM3 H 0.2654 0.5613 0.4992 0.090 Uiso 0.50(9) 1 calc R U P C 2
C1MB C 0.263(7) 0.514(3) 0.506(3) 0.095(13) Uani 0.50(9) 1 d . U P C 3
HBM1 H 0.2993 0.5201 0.5770 0.142 Uiso 0.50(9) 1 calc R U P C 3
HBM2 H 0.3089 0.5589 0.4627 0.142 Uiso 0.50(9) 1 calc R U P C 3
HBM3 H 0.1891 0.5365 0.5042 0.142 Uiso 0.50(9) 1 calc R U P C 3
O1W O 0.1352(4) 0.1943(4) 0.1791(4) 0.0475(11) Uani 1 1 d D U . . .
HWA H 0.179(4) 0.175(6) 0.142(5) 0.057 Uiso 1 1 d D U . . .
HWB H 0.073(3) 0.160(5) 0.162(5) 0.057 Uiso 1 1 d D U . . .
Pd3 Pd -0.40255(4) -0.10960(4) 0.11117(4) 0.03579(13) Uani 1 1 d . U . . .
O31 O -0.5438(4) -0.1044(5) 0.2801(4) 0.0630(15) Uani 1 1 d D U . . .
N31 N -0.4928(5) -0.0533(5) 0.2150(5) 0.0521(15) Uani 1 1 d D U . . .
N32 N -0.3787(5) 0.0460(4) 0.0804(4) 0.0399(12) Uani 1 1 d D U . . .
C31 C -0.4965(6) 0.0508(6) 0.2108(6) 0.0506(17) Uani 1 1 d D U . . .
H31 H -0.5392 0.0857 0.2537 0.061 Uiso 1 1 calc R U . . .
C32 C -0.4327(6) 0.1065(5) 0.1382(5) 0.0414(15) Uani 1 1 d D U . . .
C33 C -0.4228(7) 0.2148(6) 0.1269(6) 0.0540(19) Uani 1 1 d D U . . .
H33 H -0.4615 0.2571 0.1669 0.065 Uiso 1 1 calc R U . . .
C34 C -0.3562(7) 0.2602(6) 0.0572(6) 0.058(2) Uani 1 1 d D U . . .
H34 H -0.3466 0.3346 0.0503 0.070 Uiso 1 1 calc R U . . .
C35 C -0.3040(7) 0.1987(6) -0.0021(6) 0.0514(18) Uani 1 1 d D U . . .
H35 H -0.2603 0.2295 -0.0524 0.062 Uiso 1 1 calc R U . . .
C36 C -0.3150(6) 0.0904(6) 0.0116(5) 0.0435(16) Uani 1 1 d D U . . .
H36 H -0.2768 0.0475 -0.0283 0.052 Uiso 1 1 calc R U . . .
O41 O -0.2691(5) -0.1160(5) -0.0673(4) 0.0650(16) Uani 1 1 d D U . . .
N41 N -0.3179(5) -0.1682(5) 0.0009(5) 0.0516(15) Uani 1 1 d D U . . .
N42 N -0.4257(5) -0.2660(5) 0.1409(5) 0.0451(13) Uani 1 1 d D U . . .
C41 C -0.3200(6) -0.2718(6) 0.0032(6) 0.0535(18) Uani 1 1 d D U . . .
H41 H -0.2836 -0.3080 -0.0443 0.064 Uiso 1 1 calc R U . . .
C42 C -0.3774(6) -0.3274(6) 0.0775(6) 0.0502(17) Uani 1 1 d D U . . .
C43 C -0.3838(8) -0.4351(7) 0.0914(8) 0.070(2) Uani 1 1 d D U . . .
H43 H -0.3510 -0.4784 0.0471 0.084 Uiso 1 1 calc R U . . .
C44 C -0.4380(8) -0.4781(7) 0.1699(8) 0.076(3) Uani 1 1 d D U . . .
H44 H -0.4409 -0.5514 0.1818 0.091 Uiso 1 1 calc R U . . .
C45 C -0.4879(7) -0.4163(6) 0.2311(7) 0.064(2) Uani 1 1 d D U . . .
H45 H -0.5279 -0.4469 0.2839 0.076 Uiso 1 1 calc R U . . .
C46 C -0.4806(6) -0.3093(6) 0.2166(6) 0.0497(18) Uani 1 1 d D U . . .
H46 H -0.5143 -0.2661 0.2603 0.060 Uiso 1 1 calc R U . . .
Pd2 Pd -0.16698(4) -0.10757(4) 0.26092(4) 0.04076(14) Uani 1 1 d . U . . .
O11A O -0.2394(13) -0.2973(10) 0.3650(10) 0.058(3) Uani 0.533(6) 1 d D U P D 1
N11A N -0.2419(10) -0.1982(9) 0.3563(9) 0.049(3) Uani 0.533(6) 1 d D U P D 1
N12A N -0.2307(14) 0.0076(10) 0.3303(11) 0.040(3) Uani 0.533(6) 1 d D U P D 1
C11A C -0.2970(11) -0.1451(10) 0.4161(9) 0.050(3) Uani 0.533(6) 1 d D U P D 1
H11A H -0.3391 -0.1801 0.4654 0.060 Uiso 0.533(6) 1 calc R U P D 1
C12A C -0.2916(19) -0.0322(12) 0.4045(14) 0.049(4) Uani 0.533(6) 1 d D U P D 1
C13A C -0.348(3) 0.0318(17) 0.4617(17) 0.055(4) Uani 0.533(6) 1 d D U P D 1
H13A H -0.3909 0.0029 0.5131 0.066 Uiso 0.533(6) 1 calc R U P D 1
C14A C -0.339(3) 0.1372(18) 0.4425(19) 0.053(5) Uani 0.533(6) 1 d D U P D 1
H14A H -0.3770 0.1825 0.4800 0.063 Uiso 0.533(6) 1 calc R U P D 1
C15A C -0.275(3) 0.1764(17) 0.3686(18) 0.052(5) Uani 0.533(6) 1 d D U P D 1
H15A H -0.2703 0.2491 0.3533 0.063 Uiso 0.533(6) 1 calc R U P D 1
C16A C -0.218(2) 0.1108(13) 0.3159(19) 0.046(4) Uani 0.533(6) 1 d D U P D 1
H16A H -0.1687 0.1399 0.2690 0.055 Uiso 0.533(6) 1 calc R U P D 1
O21A O -0.069(3) 0.0888(11) 0.156(2) 0.054(4) Uani 0.533(6) 1 d D U P D 1
N21A N -0.0750(9) -0.0135(9) 0.1581(8) 0.041(2) Uani 0.533(6) 1 d D U P D 1
N22A N -0.102(3) -0.2190(13) 0.174(2) 0.035(3) Uani 0.533(6) 1 d D U P D 1
C21A C -0.0246(11) -0.0677(10) 0.0962(10) 0.049(3) Uani 0.533(6) 1 d D U P D 1
H21A H 0.0227 -0.0325 0.0507 0.059 Uiso 0.533(6) 1 calc R U P D 1
C22A C -0.042(3) -0.1789(15) 0.098(3) 0.040(4) Uani 0.533(6) 1 d D U P D 1
C23A C 0.018(3) -0.243(2) 0.046(3) 0.053(6) Uani 0.533(6) 1 d D U P D 1
H23A H 0.0697 -0.2118 0.0018 0.063 Uiso 0.533(6) 1 calc R U P D 1
C24A C 0.004(4) -0.351(2) 0.057(3) 0.054(6) Uani 0.533(6) 1 d D U P D 1
H24A H 0.0349 -0.3964 0.0134 0.065 Uiso 0.533(6) 1 calc R U P D 1
C25A C -0.058(4) -0.390(2) 0.133(3) 0.052(5) Uani 0.533(6) 1 d D U P D 1
H25A H -0.0628 -0.4627 0.1483 0.063 Uiso 0.533(6) 1 calc R U P D 1
C26A C -0.111(4) -0.3234(16) 0.187(3) 0.047(5) Uani 0.533(6) 1 d D U P D 1
H26A H -0.1565 -0.3527 0.2370 0.057 Uiso 0.533(6) 1 calc R U P D 1
O11B O -0.062(3) 0.0555(13) 0.140(2) 0.045(4) Uani 0.467(6) 1 d D U P D 2
N11B N -0.1221(10) 0.0349(9) 0.2134(9) 0.042(3) Uani 0.467(6) 1 d D U P D 2
N12B N -0.2495(17) -0.0179(11) 0.3591(13) 0.041(3) Uani 0.467(6) 1 d D U P D 2
C11B C -0.1677(12) 0.1107(11) 0.2551(11) 0.046(3) Uani 0.467(6) 1 d D U P D 2
H11B H -0.1563 0.1805 0.2312 0.056 Uiso 0.467(6) 1 calc R U P D 2
C12B C -0.235(3) 0.0857(14) 0.337(2) 0.042(4) Uani 0.467(6) 1 d D U P D 2
C13B C -0.281(3) 0.1578(16) 0.3946(17) 0.041(4) Uani 0.467(6) 1 d D U P D 2
H13B H -0.2679 0.2310 0.3814 0.050 Uiso 0.467(6) 1 calc R U P D 2
C14B C -0.345(3) 0.123(2) 0.4701(19) 0.046(5) Uani 0.467(6) 1 d D U P D 2
H14B H -0.3789 0.1715 0.5077 0.056 Uiso 0.467(6) 1 calc R U P D 2
C15B C -0.359(3) 0.0179(19) 0.4908(18) 0.049(4) Uani 0.467(6) 1 d D U P D 2
H15B H -0.4007 -0.0068 0.5449 0.059 Uiso 0.467(6) 1 calc R U P D 2
C16B C -0.312(2) -0.0529(15) 0.4324(17) 0.045(4) Uani 0.467(6) 1 d D U P D 2
H16B H -0.3245 -0.1263 0.4447 0.054 Uiso 0.467(6) 1 calc R U P D 2
O21B O -0.2783(14) -0.2731(12) 0.3974(11) 0.056(4) Uani 0.467(6) 1 d D U P D 2
N21B N -0.2183(12) -0.2558(11) 0.3221(10) 0.047(3) Uani 0.467(6) 1 d D U P D 2
N22B N -0.090(3) -0.2012(15) 0.180(3) 0.044(5) Uani 0.467(6) 1 d D U P D 2
C21B C -0.1758(13) -0.3326(11) 0.2787(11) 0.049(3) Uani 0.467(6) 1 d D U P D 2
H21B H -0.1886 -0.4030 0.3010 0.058 Uiso 0.467(6) 1 calc R U P D 2
C22B C -0.110(5) -0.3060(17) 0.198(3) 0.046(4) Uani 0.467(6) 1 d D U P D 2
C23B C -0.075(5) -0.378(2) 0.134(4) 0.052(6) Uani 0.467(6) 1 d D U P D 2
H23B H -0.0925 -0.4517 0.1439 0.062 Uiso 0.467(6) 1 calc R U P D 2
C24B C -0.015(5) -0.345(3) 0.054(4) 0.055(6) Uani 0.467(6) 1 d D U P D 2
H24B H 0.0149 -0.3941 0.0135 0.066 Uiso 0.467(6) 1 calc R U P D 2
C25B C 0.001(4) -0.239(3) 0.036(3) 0.052(6) Uani 0.533(6) 1 d D U P D 2
H25B H 0.0336 -0.2142 -0.0238 0.062 Uiso 0.467(6) 1 calc R U P D 2
C26B C -0.030(4) -0.1677(19) 0.105(3) 0.049(6) Uani 0.467(6) 1 d D U P D 2
H26B H -0.0076 -0.0939 0.0985 0.059 Uiso 0.467(6) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1B 2.28(4) 2_556 ?
Gd1 O1W 2.324(5) . ?
Gd1 O1A 2.33(2) . ?
Gd1 O1M 2.363(5) . ?
Gd1 O8 2.452(5) . ?
Gd1 O3 2.473(6) . ?
Gd1 O6 2.481(5) . ?
Gd1 O2 2.488(6) . ?
Gd1 O5 2.505(5) . ?
Gd1 O9 2.535(5) . ?
Gd1 N3 2.912(8) . ?
Gd1 N5 2.921(6) . ?
Pd1 N1A 2.023(8) . ?
Pd1 N1A 2.023(8) 2_556 ?
Pd1 N2A 2.040(9) 2_556 ?
Pd1 N2A 2.040(9) . ?
Pd1 N1B 2.043(17) . ?
Pd1 N1B 2.043(17) 2_556 ?
Pd1 N2B 2.08(2) 2_556 ?
Pd1 N2B 2.08(2) . ?
O1A N1A 1.34(2) . ?
N1A C1A 1.302(14) . ?
N2A C2A 1.332(15) . ?
N2A C6A 1.368(13) . ?
C1A C2A 1.441(14) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.399(18) . ?
C3A C4A 1.362(17) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(15) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
O1B N1B 1.45(4) . ?
O1B Gd1 2.28(4) 2_556 ?
N1B C1B 1.30(3) . ?
N2B C6B 1.26(3) . ?
N2B C2B 1.38(3) . ?
C6B C5B 1.42(4) . ?
C6B H6B 0.9500 . ?
C5B C4B 1.42(4) . ?
C5B H5B 0.9500 . ?
C4B C3B 1.41(4) . ?
C4B H4B 0.9500 . ?
C3B C2B 1.40(4) . ?
C3B H3B 0.9500 . ?
C2B C1B 1.34(3) . ?
C1B H1B 0.9500 . ?
N3 O4 1.223(9) . ?
N3 O3 1.237(10) . ?
N3 O2 1.277(10) . ?
N4 O7 1.213(7) . ?
N4 O5 1.257(8) . ?
N4 O6 1.266(8) . ?
N5 O10 1.210(8) . ?
N5 O9 1.258(7) . ?
N5 O8 1.272(8) . ?
O1M C1MA 1.47(3) . ?
O1M C1MB 1.46(4) . ?
O1M H1MO 0.8400 . ?
C1MA HAM1 0.9800 . ?
C1MA HAM2 0.9800 . ?
C1MA HAM3 0.9800 . ?
C1MB HBM1 0.9800 . ?
C1MB HBM2 0.9800 . ?
C1MB HBM3 0.9800 . ?
O1W HWA 0.82(2) . ?
O1W HWB 0.82(2) . ?
Pd3 N31 2.020(7) . ?
Pd3 N32 2.025(5) . ?
Pd3 N42 2.032(6) . ?
Pd3 N41 2.051(6) . ?
O31 N31 1.252(7) . ?
N31 C31 1.341(9) . ?
N32 C36 1.337(8) . ?
N32 C32 1.354(8) . ?
C31 C32 1.433(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(9) . ?
C33 C34 1.371(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.359(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O41 N41 1.275(7) . ?
N41 C41 1.322(9) . ?
N42 C46 1.343(9) . ?
N42 C42 1.364(9) . ?
C41 C42 1.408(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(10) . ?
C43 C44 1.367(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.359(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Pd2 N11A 1.937(10) . ?
Pd2 N11B 1.961(11) . ?
Pd2 N22B 1.972(15) . ?
Pd2 N12A 2.003(12) . ?
Pd2 N22A 2.095(13) . ?
Pd2 N21B 2.113(14) . ?
Pd2 N12B 2.126(13) . ?
Pd2 N21A 2.131(11) . ?
O11A N11A 1.280(13) . ?
N11A C11A 1.321(14) . ?
N12A C16A 1.326(14) . ?
N12A C12A 1.353(14) . ?
C11A C12A 1.447(15) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.392(16) . ?
C13A C14A 1.369(17) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.368(16) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.384(16) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
O21A N21A 1.300(14) . ?
N21A C21A 1.310(13) . ?
N22A C26A 1.342(16) . ?
N22A C22A 1.363(16) . ?
C21A C22A 1.407(17) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.387(18) . ?
C23A C24A 1.381(19) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.372(19) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.374(17) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
O11B N11B 1.275(16) . ?
N11B C11B 1.320(14) . ?
N12B C16B 1.335(14) . ?
N12B C12B 1.354(15) . ?
C11B C12B 1.433(15) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.392(16) . ?
C13B C14B 1.369(17) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.369(17) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.394(17) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
O21B N21B 1.296(13) . ?
N21B C21B 1.319(14) . ?
N22B C26B 1.343(17) . ?
N22B C22B 1.357(17) . ?
C21B C22B 1.415(18) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.377(18) . ?
C23B C24B 1.38(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.38(2) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.382(18) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?

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
O1B Gd1 O1W 82.8(9) 2_556 . ?
O1W Gd1 O1A 75.2(5) . . ?
O1B Gd1 O1M 79.8(12) 2_556 . ?
O1W Gd1 O1M 150.3(2) . . ?
O1A Gd1 O1M 87.1(6) . . ?
O1B Gd1 O8 123.6(16) 2_556 . ?
O1W Gd1 O8 90.2(2) . . ?
O1A Gd1 O8 123.7(8) . . ?
O1M Gd1 O8 79.9(2) . . ?
O1B Gd1 O3 89.8(17) 2_556 . ?
O1W Gd1 O3 76.5(2) . . ?
O1A Gd1 O3 87.0(8) . . ?
O1M Gd1 O3 127.0(2) . . ?
O8 Gd1 O3 142.5(2) . . ?
O1B Gd1 O6 148.0(10) 2_556 . ?
O1W Gd1 O6 126.46(18) . . ?
O1A Gd1 O6 154.4(5) . . ?
O1M Gd1 O6 77.74(18) . . ?
O8 Gd1 O6 74.13(19) . . ?
O3 Gd1 O6 85.9(2) . . ?
O1B Gd1 O2 77.9(14) 2_556 . ?
O1W Gd1 O2 123.1(2) . . ?
O1A Gd1 O2 81.6(7) . . ?
O1M Gd1 O2 76.2(2) . . ?
O8 Gd1 O2 144.1(2) . . ?
O3 Gd1 O2 50.7(2) . . ?
O6 Gd1 O2 74.9(2) . . ?
O1B Gd1 O5 155.1(12) 2_556 . ?
O1W Gd1 O5 75.76(18) . . ?
O1A Gd1 O5 147.9(6) . . ?
O1M Gd1 O5 124.95(18) . . ?
O8 Gd1 O5 69.65(19) . . ?
O3 Gd1 O5 73.1(2) . . ?
O6 Gd1 O5 50.71(18) . . ?
O2 Gd1 O5 103.3(2) . . ?
O1B Gd1 O9 73.3(16) 2_556 . ?
O1W Gd1 O9 78.30(18) . . ?
O1A Gd1 O9 73.2(8) . . ?
O1M Gd1 O9 73.81(19) . . ?
O8 Gd1 O9 50.55(17) . . ?
O3 Gd1 O9 151.16(19) . . ?
O6 Gd1 O9 120.75(18) . . ?
O2 Gd1 O9 141.4(2) . . ?
O5 Gd1 O9 113.69(19) . . ?
O1B Gd1 N3 82.8(16) 2_556 . ?
O1W Gd1 N3 99.2(2) . . ?
O1A Gd1 N3 83.2(8) . . ?
O1M Gd1 N3 102.1(3) . . ?
O8 Gd1 N3 153.13(19) . . ?
O3 Gd1 N3 24.9(2) . . ?
O6 Gd1 N3 80.1(2) . . ?
O2 Gd1 N3 25.9(2) . . ?
O5 Gd1 N3 88.3(2) . . ?
O9 Gd1 N3 156.06(18) . . ?
O1B Gd1 N5 98.1(16) 2_556 . ?
O1W Gd1 N5 86.75(19) . . ?
O1A Gd1 N5 98.5(8) . . ?
O1M Gd1 N5 72.3(2) . . ?
O8 Gd1 N5 25.52(16) . . ?
O3 Gd1 N5 160.5(2) . . ?
O6 Gd1 N5 96.40(18) . . ?
O2 Gd1 N5 148.5(2) . . ?
O5 Gd1 N5 93.28(19) . . ?
O9 Gd1 N5 25.41(15) . . ?
N3 Gd1 N5 174.0(2) . . ?
N1A Pd1 N1A 180.0 . 2_556 ?
N1A Pd1 N2A 101.6(3) . 2_556 ?
N1A Pd1 N2A 78.4(3) 2_556 2_556 ?
N1A Pd1 N2A 78.4(3) . . ?
N1A Pd1 N2A 101.6(3) 2_556 . ?
N2A Pd1 N2A 180.0 2_556 . ?
N1B Pd1 N1B 180.0 . 2_556 ?
N1B Pd1 N2B 99.6(8) . 2_556 ?
N1B Pd1 N2B 80.4(8) 2_556 2_556 ?
N1B Pd1 N2B 80.4(8) . . ?
N1B Pd1 N2B 99.6(8) 2_556 . ?
N2B Pd1 N2B 180.0 2_556 . ?
N1A O1A Gd1 145.9(13) . . ?
C1A N1A O1A 121.4(12) . . ?
C1A N1A Pd1 115.8(7) . . ?
O1A N1A Pd1 122.7(10) . . ?
C2A N2A C6A 119.9(11) . . ?
C2A N2A Pd1 115.1(8) . . ?
C6A N2A Pd1 124.9(8) . . ?
N1A C1A C2A 116.3(10) . . ?
N1A C1A H1A 121.9 . . ?
C2A C1A H1A 121.9 . . ?
N2A C2A C3A 122.3(11) . . ?
N2A C2A C1A 114.4(11) . . ?
C3A C2A C1A 123.3(13) . . ?
C4A C3A C2A 117.8(13) . . ?
C4A C3A H3A 121.1 . . ?
C2A C3A H3A 121.1 . . ?
C3A C4A C5A 120.8(13) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A C6A 119.3(11) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
N2A C6A C5A 119.8(12) . . ?
N2A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
N1B O1B Gd1 133(3) . 2_556 ?
C1B N1B O1B 126(3) . . ?
C1B N1B Pd1 112.7(15) . . ?
O1B N1B Pd1 121(2) . . ?
C6B N2B C2B 125(3) . . ?
C6B N2B Pd1 127(2) . . ?
C2B N2B Pd1 107.9(18) . . ?
N2B C6B C5B 121(3) . . ?
N2B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C6B C5B C4B 117(2) . . ?
C6B C5B H5B 121.4 . . ?
C4B C5B H5B 121.4 . . ?
C3B C4B C5B 121(3) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C2B C3B C4B 117(3) . . ?
C2B C3B H3B 121.4 . . ?
C4B C3B H3B 121.4 . . ?
C1B C2B N2B 120(3) . . ?
C1B C2B C3B 121(3) . . ?
N2B C2B C3B 119(3) . . ?
N1B C1B C2B 119(2) . . ?
N1B C1B H1B 120.6 . . ?
C2B C1B H1B 120.6 . . ?
O4 N3 O3 122.9(10) . . ?
O4 N3 O2 121.6(10) . . ?
O3 N3 O2 115.5(7) . . ?
O4 N3 Gd1 178.4(6) . . ?
O3 N3 Gd1 57.3(4) . . ?
O2 N3 Gd1 58.2(4) . . ?
N3 O2 Gd1 95.9(5) . . ?
N3 O3 Gd1 97.8(6) . . ?
O7 N4 O5 122.1(7) . . ?
O7 N4 O6 122.2(7) . . ?
O5 N4 O6 115.6(5) . . ?
O7 N4 Gd1 175.0(5) . . ?
O5 N4 Gd1 58.4(3) . . ?
O6 N4 Gd1 57.3(3) . . ?
N4 O5 Gd1 96.3(4) . . ?
N4 O6 Gd1 97.2(4) . . ?
O10 N5 O9 123.0(7) . . ?
O10 N5 O8 122.2(7) . . ?
O9 N5 O8 114.7(6) . . ?
O10 N5 Gd1 170.0(6) . . ?
O9 N5 Gd1 59.8(3) . . ?
O8 N5 Gd1 56.2(3) . . ?
N5 O8 Gd1 98.3(4) . . ?
N5 O9 Gd1 94.7(4) . . ?
C1MA O1M Gd1 137.2(14) . . ?
C1MB O1M Gd1 127.6(15) . . ?
C1MA O1M H1MO 109.5 . . ?
Gd1 O1M H1MO 113.3 . . ?
O1M C1MA HAM1 109.5 . . ?
O1M C1MA HAM2 109.5 . . ?
HAM1 C1MA HAM2 109.5 . . ?
O1M C1MA HAM3 109.5 . . ?
HAM1 C1MA HAM3 109.5 . . ?
HAM2 C1MA HAM3 109.5 . . ?
O1M C1MB HBM1 109.5 . . ?
O1M C1MB HBM2 109.5 . . ?
HBM1 C1MB HBM2 109.5 . . ?
O1M C1MB HBM3 109.5 . . ?
HBM1 C1MB HBM3 109.5 . . ?
HBM2 C1MB HBM3 109.5 . . ?
Gd1 O1W HWA 128(5) . . ?
Gd1 O1W HWB 123(5) . . ?
HWA O1W HWB 109(5) . . ?
N31 Pd3 N32 80.2(2) . . ?
N31 Pd3 N42 100.3(3) . . ?
N32 Pd3 N42 179.4(3) . . ?
N31 Pd3 N41 177.2(3) . . ?
N32 Pd3 N41 99.9(2) . . ?
N42 Pd3 N41 79.5(2) . . ?
O31 N31 C31 118.6(7) . . ?
O31 N31 Pd3 127.4(5) . . ?
C31 N31 Pd3 114.1(5) . . ?
C36 N32 C32 120.1(6) . . ?
C36 N32 Pd3 125.8(5) . . ?
C32 N32 Pd3 114.0(4) . . ?
N31 C31 C32 116.4(7) . . ?
N31 C31 H31 121.8 . . ?
C32 C31 H31 121.8 . . ?
N32 C32 C33 120.6(6) . . ?
N32 C32 C31 115.2(6) . . ?
C33 C32 C31 124.2(7) . . ?
C34 C33 C32 119.0(7) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 120.1(7) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.5(7) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N32 C36 C35 120.7(7) . . ?
N32 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O41 N41 C41 120.1(7) . . ?
O41 N41 Pd3 126.9(5) . . ?
C41 N41 Pd3 113.0(5) . . ?
C46 N42 C42 120.4(6) . . ?
C46 N42 Pd3 125.5(5) . . ?
C42 N42 Pd3 114.1(5) . . ?
N41 C41 C42 118.7(7) . . ?
N41 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
N42 C42 C43 120.1(7) . . ?
N42 C42 C41 114.7(7) . . ?
C43 C42 C41 125.2(8) . . ?
C44 C43 C42 119.1(9) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C43 120.1(8) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
N42 C46 C45 120.1(8) . . ?
N42 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
N11B Pd2 N22B 105.1(7) . . ?
N11A Pd2 N12A 84.4(5) . . ?
N11A Pd2 N22A 100.8(6) . . ?
N12A Pd2 N22A 173.8(8) . . ?
N11B Pd2 N21B 175.8(5) . . ?
N22B Pd2 N21B 78.8(7) . . ?
N11B Pd2 N12B 80.0(5) . . ?
N22B Pd2 N12B 174.4(9) . . ?
N21B Pd2 N12B 96.0(5) . . ?
N11A Pd2 N21A 176.1(5) . . ?
N12A Pd2 N21A 98.5(4) . . ?
N22A Pd2 N21A 76.5(6) . . ?
O11A N11A C11A 121.7(12) . . ?
O11A N11A Pd2 126.4(11) . . ?
C11A N11A Pd2 111.8(8) . . ?
C16A N12A C12A 119.5(12) . . ?
C16A N12A Pd2 130.1(10) . . ?
C12A N12A Pd2 110.3(9) . . ?
N11A C11A C12A 118.4(11) . . ?
N11A C11A H11A 120.8 . . ?
C12A C11A H11A 120.8 . . ?
N12A C12A C13A 121.3(13) . . ?
N12A C12A C11A 115.0(12) . . ?
C13A C12A C11A 123.7(14) . . ?
C14A C13A C12A 118.8(14) . . ?
C14A C13A H13A 120.6 . . ?
C12A C13A H13A 120.6 . . ?
C13A C14A C15A 119.1(14) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C14A C15A C16A 120.3(15) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
N12A C16A C15A 120.7(15) . . ?
N12A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
O21A N21A C21A 122.2(12) . . ?
O21A N21A Pd2 123.6(10) . . ?
C21A N21A Pd2 114.2(9) . . ?
C26A N22A C22A 117.7(11) . . ?
C26A N22A Pd2 126.8(13) . . ?
C22A N22A Pd2 115.5(12) . . ?
N21A C21A C22A 118.9(13) . . ?
N21A C21A H21A 120.6 . . ?
C22A C21A H21A 120.6 . . ?
N22A C22A C23A 120.3(16) . . ?
N22A C22A C21A 114.8(15) . . ?
C23A C22A C21A 123.4(19) . . ?
C24A C23A C22A 120.7(19) . . ?
C24A C23A H23A 119.6 . . ?
C22A C23A H23A 119.6 . . ?
C25A C24A C23A 117.5(14) . . ?
C25A C24A H24A 121.2 . . ?
C23A C24A H24A 121.3 . . ?
C24A C25A C26A 119.5(17) . . ?
C24A C25A H25A 120.3 . . ?
C26A C25A H25A 120.2 . . ?
N22A C26A C25A 123.4(16) . . ?
N22A C26A H26A 118.3 . . ?
C25A C26A H26A 118.3 . . ?
O11B N11B C11B 119.7(13) . . ?
O11B N11B Pd2 124.5(11) . . ?
C11B N11B Pd2 115.4(9) . . ?
C16B N12B C12B 120.9(12) . . ?
C16B N12B Pd2 128.0(11) . . ?
C12B N12B Pd2 111.1(10) . . ?
N11B C11B C12B 118.8(13) . . ?
N11B C11B H11B 120.6 . . ?
C12B C11B H11B 120.6 . . ?
N12B C12B C13B 119.7(13) . . ?
N12B C12B C11B 114.4(13) . . ?
C13B C12B C11B 125.9(15) . . ?
C14B C13B C12B 120.0(15) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 119.3(14) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
C14B C15B C16B 119.7(15) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
N12B C16B C15B 120.3(15) . . ?
N12B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
O21B N21B C21B 121.3(14) . . ?
O21B N21B Pd2 126.6(11) . . ?
C21B N21B Pd2 112.0(9) . . ?
C26B N22B C22B 119.7(13) . . ?
C26B N22B Pd2 123.5(16) . . ?
C22B N22B Pd2 116.5(14) . . ?
N21B C21B C22B 117.3(14) . . ?
N21B C21B H21B 121.3 . . ?
C22B C21B H21B 121.3 . . ?
N22B C22B C23B 120.0(17) . . ?
N22B C22B C21B 115.0(16) . . ?
C23B C22B C21B 125(2) . . ?
C24B C23B C22B 121(2) . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B H23B 119.7 . . ?
C25B C24B C23B 118.4(16) . . ?
C25B C24B H24B 120.8 . . ?
C23B C24B H24B 120.8 . . ?
C24B C25B C26B 119.2(19) . . ?
C24B C25B H25B 120.4 . . ?
C26B C25B H25B 120.4 . . ?
N22B C26B C25B 121.2(19) . . ?
N22B C26B H26B 119.4 . . ?
C25B C26B H26B 119.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1A H1A O2 0.95 2.43 3.200(12) 138.2 .
C6A H6A O1A 0.95 2.10 2.90(3) 141.3 2_556
C6A H6A O1W 0.95 2.65 3.405(14) 136.7 2_556
C6B H6B O1B 0.95 2.01 2.85(6) 145.7 2_556
C3B H3B O31 0.95 2.67 3.25(3) 119.8 2_456
C1B H1B O9 0.95 2.41 3.02(3) 121.2 2_556
C1B H1B O1W 0.95 2.43 3.04(3) 121.8 2_556
C33 H33 O10 0.95 2.58 3.376(11) 141.1 1_455
C35 H35 O7 0.95 2.52 3.226(9) 131.4 2_565
C36 H36 O41 0.95 2.16 2.958(9) 141.4 .
C41 H41 O5 0.95 2.36 3.293(10) 169.0 2
C45 H45 O8 0.95 2.56 3.197(9) 124.7 1_445
C46 H46 O31 0.95 2.16 2.960(10) 140.7 .
C11A H11A O9 0.95 2.38 3.182(13) 141.6 2_556
C15A H15A O4 0.95 2.58 3.41(2) 146.3 .
C16A H16A O21A 0.95 2.17 2.96(3) 139.8 .
C23A H23A O21A 0.95 2.63 3.39(4) 137.9 2
C26A H26A O11A 0.95 2.20 2.98(2) 138.5 .
C11B H11B O3 0.95 2.48 3.309(16) 146.4 .
C16B H16B O21B 0.95 2.13 2.94(2) 141.5 .
C21B H21B O4 0.95 2.49 3.339(16) 148.7 1_545
C26B H26B O11B 0.95 2.19 2.97(3) 138.8 .
O1M H1MO O21B 0.84 1.68 2.498(15) 162.8 2_556
O1M H1MO N21B 0.84 2.59 3.410(14) 167.4 2_556
O1W HWA O41 0.82(2) 1.78(2) 2.594(8) 172(8) 2
O1W HWB O21A 0.82(2) 1.82(4) 2.62(3) 167(7) .
O1W HWB N21A 0.82(2) 2.64(4) 3.384(12) 153(7) .
O1W HWB O11B 0.82(2) 1.95(4) 2.76(3) 168(8) .

_refine_diff_density_max         1.721
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.139

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: This is probably due to instrument limitations.
;
# end Validation Reply Form



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2385402'
loop_
_audit_author_name
_audit_author_address
'Catherine Raptopoulou'
;NCSR Demokritos
Greece
;
_audit_update_record             
;
2024-11-20 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H62 Er2 N26 O32 Pd5'
_chemical_formula_weight         2549.89

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.1819(6)
_cell_length_b                   12.7650(5)
_cell_length_c                   13.0467(6)
_cell_angle_alpha                91.6760(10)
_cell_angle_beta                 96.3380(10)
_cell_angle_gamma                98.8230(10)
_cell_volume                     1990.32(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    30002
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_F_000             1238
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.291
_shelx_estimated_absorpt_T_min   0.353
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36544
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.118
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8656
_reflns_number_gt                6793
_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       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43'
_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)+(0.0388P)²+4.0253P] 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         8656
_refine_ls_number_parameters     811
_refine_ls_number_restraints     2070
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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
Er1 Er 0.16912(2) 0.33027(2) 0.30368(2) 0.03518(8) Uani 1 1 d . U . . .
Pd1 Pd 0.0000 0.0000 0.5000 0.02676(13) Uani 1 2 d S U P . .
O1A O 0.097(2) 0.1931(13) 0.396(2) 0.049(4) Uani 0.634(7) 1 d D U P A 1
N1A N 0.0320(6) 0.1551(6) 0.4633(6) 0.0370(18) Uani 0.634(7) 1 d D U P A 1
N2A N -0.0877(7) 0.0684(6) 0.6014(6) 0.0304(17) Uani 0.634(7) 1 d D U P A 1
C1A C -0.0128(9) 0.2217(7) 0.5191(7) 0.036(2) Uani 0.634(7) 1 d D U P A 1
H1A H -0.0016 0.2960 0.5096 0.044 Uiso 0.634(7) 1 calc R U P A 1
C2A C -0.0799(7) 0.1746(8) 0.5956(7) 0.0330(19) Uani 0.634(7) 1 d D U P A 1
C3A C -0.1362(9) 0.2339(8) 0.6577(9) 0.039(2) Uani 0.634(7) 1 d D U P A 1
H3A H -0.1279 0.3089 0.6548 0.047 Uiso 0.634(7) 1 calc R U P A 1
C4A C -0.2042(10) 0.1804(9) 0.7236(10) 0.043(3) Uani 0.634(7) 1 d D U P A 1
H4A H -0.2477 0.2180 0.7633 0.052 Uiso 0.634(7) 1 calc R U P A 1
C5A C -0.2090(8) 0.0726(8) 0.7317(7) 0.041(2) Uani 0.634(7) 1 d D U P A 1
H5A H -0.2519 0.0362 0.7800 0.050 Uiso 0.634(7) 1 calc R U P A 1
C6A C -0.1505(8) 0.0174(8) 0.6684(7) 0.035(2) Uani 0.634(7) 1 d D U P A 1
H6A H -0.1550 -0.0573 0.6726 0.043 Uiso 0.634(7) 1 calc R U P A 1
O1B O -0.084(4) -0.1898(17) 0.613(3) 0.032(5) Uani 0.366(7) 1 d D U P A 2
N1B N -0.0870(9) -0.0903(8) 0.5982(9) 0.028(3) Uani 0.366(7) 1 d D U P A 2
N2B N -0.0653(10) 0.1148(9) 0.5749(9) 0.024(3) Uani 0.366(7) 1 d D U P A 2
C1B C -0.1453(12) -0.0389(10) 0.6558(11) 0.030(3) Uiso 0.366(7) 1 d D U P A 2
H1B H -0.1924 -0.0738 0.7018 0.036 Uiso 0.366(7) 1 calc R U P A 2
C2B C -0.1327(12) 0.0739(10) 0.6443(10) 0.026(3) Uani 0.366(7) 1 d D U P A 2
C3B C -0.1863(16) 0.1401(12) 0.7031(15) 0.034(3) Uani 0.366(7) 1 d D U P A 2
H3B H -0.2324 0.1112 0.7527 0.041 Uiso 0.366(7) 1 calc R U P A 2
C4B C -0.1712(14) 0.2477(12) 0.6879(14) 0.032(3) Uani 0.366(7) 1 d D U P A 2
H4B H -0.2087 0.2933 0.7255 0.038 Uiso 0.366(7) 1 calc R U P A 2
C5B C -0.1010(13) 0.2885(11) 0.6177(12) 0.038(3) Uani 0.366(7) 1 d D U P A 2
H5B H -0.0892 0.3625 0.6068 0.046 Uiso 0.366(7) 1 calc R U P A 2
C6B C -0.0477(13) 0.2193(10) 0.5627(11) 0.026(3) Uani 0.366(7) 1 d D U P A 2
H6B H 0.0021 0.2474 0.5156 0.031 Uiso 0.366(7) 1 calc R U P A 2
N3 N -0.0488(6) 0.3888(5) 0.2980(6) 0.0643(16) Uani 1 1 d . U . . .
O2 O 0.0239(5) 0.4096(4) 0.3761(5) 0.0696(14) Uani 1 1 d . U . . .
O3 O -0.0174(4) 0.3418(4) 0.2234(4) 0.0638(13) Uani 1 1 d . U . . .
O4 O -0.1422(5) 0.4125(5) 0.2941(6) 0.093(2) Uani 1 1 d . U . . .
N4 N 0.2130(4) 0.5097(4) 0.1786(4) 0.0446(12) Uani 1 1 d . U . . .
O5 O 0.1887(4) 0.4178(4) 0.1391(3) 0.0537(11) Uani 1 1 d . U . . .
O6 O 0.2094(4) 0.5187(3) 0.2751(3) 0.0522(11) Uani 1 1 d . U . . .
O7 O 0.2395(4) 0.5866(4) 0.1276(4) 0.0612(14) Uani 1 1 d . U . . .
N5 N 0.3965(5) 0.2923(4) 0.3286(4) 0.0448(12) Uani 1 1 d . U . . .
O8 O 0.3621(4) 0.3636(4) 0.2728(4) 0.0545(12) Uani 1 1 d . U . . .
O9 O 0.3207(4) 0.2259(3) 0.3589(4) 0.0473(10) Uani 1 1 d . U . . .
O10 O 0.4956(4) 0.2889(4) 0.3495(5) 0.0695(15) Uani 1 1 d . U . . .
O1M O 0.2509(5) 0.3996(3) 0.4654(3) 0.0549(12) Uani 1 1 d . U . . .
H1MO H 0.2491 0.3579 0.5141 0.066 Uiso 1 1 calc R U . . .
C1M C 0.2895(10) 0.5059(6) 0.5060(7) 0.099(4) Uani 1 1 d . U . . .
H1MA H 0.3502 0.5388 0.4683 0.119 Uiso 1 1 calc R U . . .
H1MB H 0.3171 0.5047 0.5793 0.119 Uiso 1 1 calc R U . . .
H1MC H 0.2278 0.5471 0.4981 0.119 Uiso 1 1 calc R U . . .
O1W O 0.1361(4) 0.1966(3) 0.1809(3) 0.0410(10) Uani 1 1 d . U . . .
HWA H 0.179(6) 0.169(5) 0.147(5) 0.049 Uiso 1 1 d . U . . .
HWB H 0.073(6) 0.168(5) 0.166(5) 0.049 Uiso 1 1 d . U . . .
Pd3 Pd -0.40222(4) -0.10876(3) 0.10987(3) 0.03373(11) Uani 1 1 d . U . . .
O31 O -0.5451(4) -0.1035(4) 0.2780(4) 0.0599(13) Uani 1 1 d D U . . .
N31 N -0.4920(4) -0.0513(4) 0.2136(4) 0.0481(12) Uani 1 1 d D U . . .
N32 N -0.3776(4) 0.0472(4) 0.0785(4) 0.0381(11) Uani 1 1 d D U . . .
C31 C -0.4957(5) 0.0523(5) 0.2087(5) 0.0473(14) Uani 1 1 d D U . . .
H31 H -0.5393 0.0872 0.2507 0.057 Uiso 1 1 calc R U . . .
C32 C -0.4302(5) 0.1086(4) 0.1362(4) 0.0394(13) Uani 1 1 d D U . . .
C33 C -0.4203(6) 0.2164(5) 0.1248(5) 0.0504(15) Uani 1 1 d D U . . .
H33 H -0.4591 0.2585 0.1650 0.060 Uiso 1 1 calc R U . . .
C34 C -0.3537(6) 0.2626(5) 0.0545(5) 0.0538(17) Uani 1 1 d D U . . .
H34 H -0.3450 0.3371 0.0469 0.065 Uiso 1 1 calc R U . . .
C35 C -0.3000(6) 0.2009(5) -0.0045(5) 0.0509(16) Uani 1 1 d D U . . .
H35 H -0.2546 0.2318 -0.0538 0.061 Uiso 1 1 calc R U . . .
C36 C -0.3133(5) 0.0912(5) 0.0092(5) 0.0437(14) Uani 1 1 d D U . . .
H36 H -0.2763 0.0476 -0.0312 0.052 Uiso 1 1 calc R U . . .
O41 O -0.2679(4) -0.1152(4) -0.0687(4) 0.0622(13) Uani 1 1 d D U . . .
N41 N -0.3178(5) -0.1688(4) -0.0001(4) 0.0481(12) Uani 1 1 d D U . . .
N42 N -0.4263(4) -0.2655(4) 0.1404(4) 0.0394(11) Uani 1 1 d D U . . .
C41 C -0.3214(6) -0.2719(5) 0.0019(5) 0.0527(16) Uani 1 1 d D U . . .
H41 H -0.2868 -0.3090 -0.0465 0.063 Uiso 1 1 calc R U . . .
C42 C -0.3785(5) -0.3261(5) 0.0783(5) 0.0464(14) Uani 1 1 d D U . . .
C43 C -0.3864(7) -0.4354(5) 0.0908(6) 0.064(2) Uani 1 1 d D U . . .
H43 H -0.3539 -0.4785 0.0458 0.077 Uiso 1 1 calc R U . . .
C44 C -0.4424(7) -0.4797(6) 0.1702(7) 0.073(2) Uani 1 1 d D U . . .
H44 H -0.4468 -0.5533 0.1816 0.088 Uiso 1 1 calc R U . . .
C45 C -0.4913(6) -0.4159(5) 0.2318(6) 0.0607(19) Uani 1 1 d D U . . .
H45 H -0.5314 -0.4456 0.2853 0.073 Uiso 1 1 calc R U . . .
C46 C -0.4823(5) -0.3077(5) 0.2159(5) 0.0503(16) Uani 1 1 d D U . . .
H46 H -0.5160 -0.2636 0.2588 0.060 Uiso 1 1 calc R U . . .
Pd2 Pd -0.16802(4) -0.10600(4) 0.26156(4) 0.03919(12) Uani 1 1 d . U . . .
O11A O -0.2443(11) -0.2965(8) 0.3661(10) 0.058(3) Uani 0.561(6) 1 d D U P B 1
N11A N -0.2442(8) -0.1954(7) 0.3587(7) 0.046(2) Uani 0.561(6) 1 d D U P B 1
N12A N -0.2294(8) 0.0099(8) 0.3321(7) 0.041(2) Uani 0.561(6) 1 d D U P B 1
C11A C -0.2994(10) -0.1434(8) 0.4185(9) 0.050(3) Uani 0.561(6) 1 d D U P B 1
H11A H -0.3424 -0.1785 0.4676 0.060 Uiso 0.561(6) 1 calc R U P B 1
C12A C -0.2919(15) -0.0292(10) 0.4064(13) 0.043(3) Uani 0.561(6) 1 d D U P B 1
C13A C -0.344(2) 0.0359(13) 0.4670(19) 0.049(4) Uani 0.561(6) 1 d D U P B 1
H13A H -0.3846 0.0082 0.5207 0.059 Uiso 0.561(6) 1 calc R U P B 1
C14A C -0.333(3) 0.1430(14) 0.446(2) 0.051(4) Uani 0.561(6) 1 d D U P B 1
H14A H -0.3692 0.1892 0.4840 0.061 Uiso 0.561(6) 1 calc R U P B 1
C15A C -0.271(2) 0.1821(13) 0.3703(18) 0.046(4) Uani 0.561(6) 1 d D U P B 1
H15A H -0.2628 0.2553 0.3561 0.055 Uiso 0.561(6) 1 calc R U P B 1
C16A C -0.2188(17) 0.1128(11) 0.3146(14) 0.043(3) Uani 0.561(6) 1 d D U P B 1
H16A H -0.1747 0.1398 0.2627 0.051 Uiso 0.561(6) 1 calc R U P B 1
O21A O -0.0712(19) 0.0895(10) 0.1543(18) 0.050(3) Uani 0.561(6) 1 d D U P B 1
N21A N -0.0760(7) -0.0135(8) 0.1586(7) 0.040(2) Uani 0.561(6) 1 d D U P B 1
N22A N -0.102(3) -0.2184(12) 0.178(3) 0.039(3) Uani 0.561(6) 1 d D U P B 1
C21A C -0.0259(10) -0.0666(8) 0.0971(9) 0.047(3) Uani 0.561(6) 1 d D U P B 1
H21A H 0.0207 -0.0316 0.0507 0.056 Uiso 0.561(6) 1 calc R U P B 1
C22A C -0.043(3) -0.1797(13) 0.101(2) 0.040(4) Uani 0.561(6) 1 d D U P B 1
C23A C 0.0172(18) -0.2434(17) 0.0477(15) 0.040(3) Uani 0.561(6) 1 d D U P B 1
H23A H 0.0678 -0.2130 0.0024 0.048 Uiso 0.561(6) 1 calc R U P B 1
C24A C 0.002(2) -0.3518(18) 0.0616(19) 0.047(5) Uani 0.561(6) 1 d D U P B 1
H24A H 0.0337 -0.3978 0.0189 0.057 Uiso 0.561(6) 1 calc R U P B 1
C25A C -0.059(2) -0.3915(17) 0.137(2) 0.051(5) Uani 0.561(6) 1 d D U P B 1
H25A H -0.0648 -0.4643 0.1524 0.061 Uiso 0.561(6) 1 calc R U P B 1
C26A C -0.113(4) -0.3233(14) 0.191(3) 0.047(4) Uani 0.561(6) 1 d D U P B 1
H26A H -0.1592 -0.3522 0.2408 0.057 Uiso 0.561(6) 1 calc R U P B 1
O11B O -0.057(2) 0.0577(12) 0.143(2) 0.039(4) Uani 0.439(6) 1 d D U P B 2
N11B N -0.1243(8) 0.0365(8) 0.2127(8) 0.035(2) Uani 0.439(6) 1 d D U P B 2
N12B N -0.2511(12) -0.0175(9) 0.3579(10) 0.031(3) Uiso 0.439(6) 1 d D U P B 2
C11B C -0.1649(11) 0.1152(9) 0.2548(9) 0.038(3) Uani 0.439(6) 1 d D U P B 2
H11B H -0.1504 0.1856 0.2325 0.045 Uiso 0.439(6) 1 calc R U P B 2
C12B C -0.233(2) 0.0877(13) 0.3378(17) 0.038(4) Uani 0.439(6) 1 d D U P B 2
C13B C -0.284(3) 0.1590(15) 0.391(2) 0.047(5) Uani 0.439(6) 1 d D U P B 2
H13B H -0.2734 0.2318 0.3756 0.056 Uiso 0.439(6) 1 calc R U P B 2
C14B C -0.350(3) 0.1242(18) 0.466(3) 0.043(4) Uani 0.439(6) 1 d D U P B 2
H14B H -0.3838 0.1729 0.5040 0.052 Uiso 0.439(6) 1 calc R U P B 2
C15B C -0.366(3) 0.0187(17) 0.487(2) 0.047(5) Uani 0.439(6) 1 d D U P B 2
H15B H -0.4107 -0.0066 0.5386 0.056 Uiso 0.439(6) 1 calc R U P B 2
C16B C -0.3149(19) -0.0516(14) 0.4309(17) 0.042(4) Uani 0.439(6) 1 d D U P B 2
H16B H -0.3259 -0.1248 0.4451 0.051 Uiso 0.439(6) 1 calc R U P B 2
O21B O -0.2818(12) -0.2705(11) 0.3975(11) 0.048(3) Uani 0.439(6) 1 d D U P B 2
N21B N -0.2202(10) -0.2539(10) 0.3227(9) 0.039(3) Uani 0.439(6) 1 d D U P B 2
N22B N -0.093(4) -0.1984(14) 0.180(3) 0.040(5) Uani 0.439(6) 1 d D U P B 2
C21B C -0.1803(11) -0.3303(10) 0.2794(10) 0.042(3) Uani 0.439(6) 1 d D U P B 2
H21B H -0.1938 -0.4010 0.3013 0.051 Uiso 0.439(6) 1 calc R U P B 2
C22B C -0.115(4) -0.3026(16) 0.197(3) 0.041(4) Uani 0.439(6) 1 d D U P B 2
C23B C -0.082(3) -0.3780(19) 0.132(2) 0.042(5) Uani 0.439(6) 1 d D U P B 2
H23B H -0.0998 -0.4516 0.1425 0.051 Uiso 0.439(6) 1 calc R U P B 2
C24B C -0.021(3) -0.343(2) 0.051(2) 0.045(5) Uani 0.439(6) 1 d D U P B 2
H24B H 0.0076 -0.3925 0.0100 0.054 Uiso 0.439(6) 1 calc R U P B 2
C25B C -0.004(2) -0.238(2) 0.033(2) 0.040(3) Uani 0.439(6) 1 d D U P B 2
H25B H 0.0237 -0.2136 -0.0291 0.048 Uiso 0.439(6) 1 calc R U P B 2
C26B C -0.029(4) -0.1660(18) 0.106(3) 0.043(5) Uani 0.439(6) 1 d D U P B 2
H26B H 0.0000 -0.0927 0.1033 0.051 Uiso 0.439(6) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1W 2.264(4) . ?
Er1 O1A 2.276(12) . ?
Er1 O1B 2.292(19) 2_556 ?
Er1 O1M 2.320(4) . ?
Er1 O8 2.405(5) . ?
Er1 O3 2.422(5) . ?
Er1 O6 2.429(4) . ?
Er1 O2 2.431(5) . ?
Er1 O5 2.467(4) . ?
Er1 O9 2.494(4) . ?
Er1 N3 2.860(6) . ?
Er1 N4 2.869(5) . ?
Pd1 N1B 2.026(10) 2_556 ?
Pd1 N1B 2.026(10) . ?
Pd1 N1A 2.040(7) . ?
Pd1 N1A 2.040(7) 2_556 ?
Pd1 N2B 2.044(12) 2_556 ?
Pd1 N2B 2.044(12) . ?
Pd1 N2A 2.046(8) 2_556 ?
Pd1 N2A 2.046(8) . ?
O1A N1A 1.300(14) . ?
N1A C1A 1.321(10) . ?
N2A C6A 1.342(10) . ?
N2A C2A 1.349(10) . ?
C1A C2A 1.446(10) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.394(11) . ?
C3A C4A 1.382(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.376(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.392(11) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
O1B N1B 1.298(15) . ?
O1B Er1 2.292(19) 2_556 ?
N1B C1B 1.316(13) . ?
N2B C6B 1.336(12) . ?
N2B C2B 1.352(13) . ?
C1B C2B 1.439(13) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.403(14) . ?
C3B C4B 1.381(14) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.381(14) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.399(14) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N3 O4 1.218(8) . ?
N3 O3 1.254(8) . ?
N3 O2 1.267(9) . ?
N4 O7 1.224(6) . ?
N4 O5 1.247(7) . ?
N4 O6 1.268(7) . ?
N5 O10 1.215(7) . ?
N5 O9 1.260(6) . ?
N5 O8 1.273(6) . ?
O1M C1M 1.433(9) . ?
O1M H1MO 0.8400 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O1W HWA 0.83(7) . ?
O1W HWB 0.80(7) . ?
Pd3 N31 2.020(6) . ?
Pd3 N32 2.028(4) . ?
Pd3 N42 2.034(5) . ?
Pd3 N41 2.051(6) . ?
O31 N31 1.260(6) . ?
N31 C31 1.333(7) . ?
N32 C36 1.341(7) . ?
N32 C32 1.349(7) . ?
C31 C32 1.442(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(8) . ?
C33 C34 1.377(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O41 N41 1.291(7) . ?
N41 C41 1.311(8) . ?
N42 C46 1.339(8) . ?
N42 C42 1.342(8) . ?
C41 C42 1.416(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(9) . ?
C43 C44 1.389(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Pd2 N11A 1.947(9) . ?
Pd2 N22B 1.959(15) . ?
Pd2 N11B 1.960(10) . ?
Pd2 N12A 2.001(10) . ?
Pd2 N22A 2.088(12) . ?
Pd2 N12B 2.105(11) . ?
Pd2 N21B 2.106(12) . ?
Pd2 N21A 2.115(9) . ?
O11A N11A 1.297(12) . ?
N11A C11A 1.314(12) . ?
N12A C16A 1.329(12) . ?
N12A C12A 1.357(12) . ?
C11A C12A 1.461(12) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.394(14) . ?
C13A C14A 1.392(13) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.369(14) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.395(14) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
O21A N21A 1.310(12) . ?
N21A C21A 1.296(12) . ?
N22A C26A 1.345(14) . ?
N22A C22A 1.351(15) . ?
C21A C22A 1.430(16) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.398(16) . ?
C23A C24A 1.387(16) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.362(17) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.388(16) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
O11B N11B 1.300(14) . ?
N11B C11B 1.318(12) . ?
N12B C16B 1.336(13) . ?
N12B C12B 1.365(13) . ?
C11B C12B 1.457(13) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.386(15) . ?
C13B C14B 1.377(14) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.370(15) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.396(15) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
O21B N21B 1.299(13) . ?
N21B C21B 1.296(13) . ?
N22B C26B 1.342(17) . ?
N22B C22B 1.345(16) . ?
C21B C22B 1.434(17) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.398(17) . ?
C23B C24B 1.390(18) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.367(19) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.390(18) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?

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
O1W Er1 O1A 79.4(7) . . ?
O1W Er1 O1B 76.7(10) . 2_556 ?
O1W Er1 O1M 150.19(17) . . ?
O1A Er1 O1M 82.9(9) . . ?
O1B Er1 O1M 87.0(13) 2_556 . ?
O1W Er1 O8 89.86(17) . . ?
O1A Er1 O8 123.2(7) . . ?
O1B Er1 O8 126.7(9) 2_556 . ?
O1M Er1 O8 80.04(18) . . ?
O1W Er1 O3 76.69(18) . . ?
O1A Er1 O3 89.7(8) . . ?
O1B Er1 O3 85.3(12) 2_556 . ?
O1M Er1 O3 127.17(19) . . ?
O8 Er1 O3 141.77(18) . . ?
O1W Er1 O6 126.41(15) . . ?
O1A Er1 O6 151.2(5) . . ?
O1B Er1 O6 151.8(6) 2_556 . ?
O1M Er1 O6 77.86(15) . . ?
O8 Er1 O6 74.31(16) . . ?
O3 Er1 O6 85.17(17) . . ?
O1W Er1 O2 124.36(19) . . ?
O1A Er1 O2 80.4(5) . . ?
O1B Er1 O2 79.1(6) 2_556 . ?
O1M Er1 O2 75.3(2) . . ?
O8 Er1 O2 143.21(19) . . ?
O3 Er1 O2 51.9(2) . . ?
O6 Er1 O2 74.13(18) . . ?
O1W Er1 O5 74.83(16) . . ?
O1A Er1 O5 151.4(9) . . ?
O1B Er1 O5 147.2(13) 2_556 . ?
O1M Er1 O5 125.71(15) . . ?
O8 Er1 O5 69.37(16) . . ?
O3 Er1 O5 72.58(18) . . ?
O6 Er1 O5 51.61(15) . . ?
O2 Er1 O5 104.12(18) . . ?
O1W Er1 O9 78.69(16) . . ?
O1A Er1 O9 71.5(7) . . ?
O1B Er1 O9 74.9(9) 2_556 . ?
O1M Er1 O9 73.02(16) . . ?
O8 Er1 O9 51.74(14) . . ?
O3 Er1 O9 151.36(16) . . ?
O6 Er1 O9 121.63(15) . . ?
O2 Er1 O9 139.63(18) . . ?
O5 Er1 O9 114.50(16) . . ?
O1W Er1 N3 100.5(2) . . ?
O1A Er1 N3 84.3(6) . . ?
O1B Er1 N3 81.1(9) 2_556 . ?
O1M Er1 N3 101.4(2) . . ?
O8 Er1 N3 152.11(16) . . ?
O3 Er1 N3 25.79(19) . . ?
O6 Er1 N3 78.76(17) . . ?
O2 Er1 N3 26.14(19) . . ?
O5 Er1 N3 88.28(18) . . ?
O9 Er1 N3 155.62(16) . . ?
O1W Er1 N4 100.46(16) . . ?
O1A Er1 N4 168.1(7) . . ?
O1B Er1 N4 164.1(11) 2_556 . ?
O1M Er1 N4 101.72(16) . . ?
O8 Er1 N4 68.56(15) . . ?
O3 Er1 N4 78.81(17) . . ?
O6 Er1 N4 26.02(15) . . ?
O2 Er1 N4 90.14(17) . . ?
O5 Er1 N4 25.63(15) . . ?
O9 Er1 N4 120.23(15) . . ?
N3 Er1 N4 84.03(16) . . ?
N1B Pd1 N1B 180.0 2_556 . ?
N1A Pd1 N1A 180.0 . 2_556 ?
N1B Pd1 N2B 80.1(4) 2_556 2_556 ?
N1B Pd1 N2B 99.9(4) . 2_556 ?
N1B Pd1 N2B 99.9(4) 2_556 . ?
N1B Pd1 N2B 80.1(4) . . ?
N2B Pd1 N2B 180.0(6) 2_556 . ?
N1A Pd1 N2A 100.7(3) . 2_556 ?
N1A Pd1 N2A 79.3(3) 2_556 2_556 ?
N1A Pd1 N2A 79.3(3) . . ?
N1A Pd1 N2A 100.7(3) 2_556 . ?
N2A Pd1 N2A 180.0 2_556 . ?
N1A O1A Er1 150.6(12) . . ?
O1A N1A C1A 118.7(10) . . ?
O1A N1A Pd1 125.9(9) . . ?
C1A N1A Pd1 115.2(6) . . ?
C6A N2A C2A 120.0(8) . . ?
C6A N2A Pd1 126.1(6) . . ?
C2A N2A Pd1 113.9(6) . . ?
N1A C1A C2A 115.8(8) . . ?
N1A C1A H1A 122.1 . . ?
C2A C1A H1A 122.1 . . ?
N2A C2A C3A 121.6(8) . . ?
N2A C2A C1A 115.7(8) . . ?
C3A C2A C1A 122.6(9) . . ?
C4A C3A C2A 118.1(9) . . ?
C4A C3A H3A 120.9 . . ?
C2A C3A H3A 120.9 . . ?
C5A C4A C3A 119.9(9) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 119.5(9) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
N2A C6A C5A 120.7(9) . . ?
N2A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
N1B O1B Er1 141.5(16) . 2_556 ?
O1B N1B C1B 118.6(14) . . ?
O1B N1B Pd1 126.1(13) . . ?
C1B N1B Pd1 115.1(8) . . ?
C6B N2B C2B 120.0(12) . . ?
C6B N2B Pd1 127.9(10) . . ?
C2B N2B Pd1 112.1(8) . . ?
N1B C1B C2B 115.4(12) . . ?
N1B C1B H1B 122.3 . . ?
C2B C1B H1B 122.3 . . ?
N2B C2B C3B 120.7(11) . . ?
N2B C2B C1B 117.2(11) . . ?
C3B C2B C1B 122.1(12) . . ?
C4B C3B C2B 119.3(13) . . ?
C4B C3B H3B 120.4 . . ?
C2B C3B H3B 120.4 . . ?
C3B C4B C5B 119.4(13) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C4B C5B C6B 119.0(12) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B 120.5 . . ?
N2B C6B C5B 121.5(13) . . ?
N2B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
O4 N3 O3 121.7(8) . . ?
O4 N3 O2 123.4(8) . . ?
O3 N3 O2 114.9(6) . . ?
O4 N3 Er1 178.9(7) . . ?
O3 N3 Er1 57.2(3) . . ?
O2 N3 Er1 57.7(3) . . ?
N3 O2 Er1 96.2(4) . . ?
N3 O3 Er1 97.0(5) . . ?
O7 N4 O5 122.2(6) . . ?
O7 N4 O6 121.9(6) . . ?
O5 N4 O6 115.9(5) . . ?
O7 N4 Er1 175.5(4) . . ?
O5 N4 Er1 58.8(3) . . ?
O6 N4 Er1 57.2(3) . . ?
N4 O5 Er1 95.5(3) . . ?
N4 O6 Er1 96.8(3) . . ?
O10 N5 O9 123.1(5) . . ?
O10 N5 O8 121.7(6) . . ?
O9 N5 O8 115.2(5) . . ?
O10 N5 Er1 170.3(5) . . ?
O9 N5 Er1 60.1(3) . . ?
O8 N5 Er1 56.1(3) . . ?
N5 O8 Er1 97.8(3) . . ?
N5 O9 Er1 93.9(3) . . ?
C1M O1M Er1 132.6(4) . . ?
C1M O1M H1MO 109.5 . . ?
Er1 O1M H1MO 117.0 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
Er1 O1W HWA 132(5) . . ?
Er1 O1W HWB 118(5) . . ?
HWA O1W HWB 111(7) . . ?
N31 Pd3 N32 80.0(2) . . ?
N31 Pd3 N42 100.5(2) . . ?
N32 Pd3 N42 179.6(2) . . ?
N31 Pd3 N41 177.3(2) . . ?
N32 Pd3 N41 100.3(2) . . ?
N42 Pd3 N41 79.3(2) . . ?
O31 N31 C31 119.0(6) . . ?
O31 N31 Pd3 126.8(4) . . ?
C31 N31 Pd3 114.3(4) . . ?
C36 N32 C32 119.9(5) . . ?
C36 N32 Pd3 125.6(4) . . ?
C32 N32 Pd3 114.5(4) . . ?
N31 C31 C32 116.5(6) . . ?
N31 C31 H31 121.8 . . ?
C32 C31 H31 121.8 . . ?
N32 C32 C33 121.2(6) . . ?
N32 C32 C31 114.7(5) . . ?
C33 C32 C31 124.1(6) . . ?
C32 C33 C34 119.3(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 119.9(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 118.8(6) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N32 C36 C35 120.8(6) . . ?
N32 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
O41 N41 C41 120.6(6) . . ?
O41 N41 Pd3 126.0(4) . . ?
C41 N41 Pd3 113.3(5) . . ?
C46 N42 C42 121.0(5) . . ?
C46 N42 Pd3 125.0(5) . . ?
C42 N42 Pd3 114.0(4) . . ?
N41 C41 C42 117.8(6) . . ?
N41 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
N42 C42 C43 120.7(6) . . ?
N42 C42 C41 115.5(6) . . ?
C43 C42 C41 123.8(7) . . ?
C44 C43 C42 118.8(7) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C45 C44 C43 119.2(7) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.0(7) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
N42 C46 C45 120.3(7) . . ?
N42 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
N22B Pd2 N11B 104.7(6) . . ?
N11A Pd2 N12A 83.7(4) . . ?
N11A Pd2 N22A 100.9(5) . . ?
N12A Pd2 N22A 175.1(7) . . ?
N22B Pd2 N12B 175.1(8) . . ?
N11B Pd2 N12B 80.0(4) . . ?
N22B Pd2 N21B 79.4(6) . . ?
N11B Pd2 N21B 175.8(4) . . ?
N12B Pd2 N21B 95.8(4) . . ?
N11A Pd2 N21A 176.3(4) . . ?
N12A Pd2 N21A 98.8(4) . . ?
N22A Pd2 N21A 76.7(5) . . ?
O11A N11A C11A 121.1(10) . . ?
O11A N11A Pd2 125.7(10) . . ?
C11A N11A Pd2 113.2(7) . . ?
C16A N12A C12A 119.4(10) . . ?
C16A N12A Pd2 129.7(9) . . ?
C12A N12A Pd2 110.9(8) . . ?
N11A C11A C12A 117.1(10) . . ?
N11A C11A H11A 121.4 . . ?
C12A C11A H11A 121.4 . . ?
N12A C12A C13A 122.0(10) . . ?
N12A C12A C11A 115.1(11) . . ?
C13A C12A C11A 122.9(12) . . ?
C14A C13A C12A 117.5(12) . . ?
C14A C13A H13A 121.3 . . ?
C12A C13A H13A 121.3 . . ?
C15A C14A C13A 120.5(12) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 118.9(12) . . ?
C14A C15A H15A 120.6 . . ?
C16A C15A H15A 120.6 . . ?
N12A C16A C15A 121.8(12) . . ?
N12A C16A H16A 119.1 . . ?
C15A C16A H16A 119.1 . . ?
C21A N21A O21A 121.5(10) . . ?
C21A N21A Pd2 115.0(7) . . ?
O21A N21A Pd2 123.4(9) . . ?
C26A N22A C22A 117.8(11) . . ?
C26A N22A Pd2 127.0(11) . . ?
C22A N22A Pd2 115.3(11) . . ?
N21A C21A C22A 117.8(11) . . ?
N21A C21A H21A 121.1 . . ?
C22A C21A H21A 121.1 . . ?
N22A C22A C23A 121.2(14) . . ?
N22A C22A C21A 114.9(13) . . ?
C23A C22A C21A 122.3(16) . . ?
C24A C23A C22A 119.1(15) . . ?
C24A C23A H23A 120.5 . . ?
C22A C23A H23A 120.5 . . ?
C25A C24A C23A 119.2(13) . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A H24A 120.4 . . ?
C24A C25A C26A 118.6(15) . . ?
C24A C25A H25A 120.7 . . ?
C26A C25A H25A 120.7 . . ?
N22A C26A C25A 123.3(15) . . ?
N22A C26A H26A 118.4 . . ?
C25A C26A H26A 118.4 . . ?
O11B N11B C11B 118.5(11) . . ?
O11B N11B Pd2 124.0(10) . . ?
C11B N11B Pd2 117.5(7) . . ?
C16B N12B C12B 120.1(11) . . ?
C16B N12B Pd2 128.7(10) . . ?
C12B N12B Pd2 111.2(9) . . ?
N11B C11B C12B 116.0(11) . . ?
N11B C11B H11B 122.0 . . ?
C12B C11B H11B 122.0 . . ?
N12B C12B C13B 120.1(12) . . ?
N12B C12B C11B 115.2(12) . . ?
C13B C12B C11B 124.6(13) . . ?
C14B C13B C12B 120.1(14) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 119.2(14) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
C14B C15B C16B 119.5(14) . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B H15B 120.2 . . ?
N12B C16B C15B 121.0(13) . . ?
N12B C16B H16B 119.5 . . ?
C15B C16B H16B 119.5 . . ?
C21B N21B O21B 121.5(13) . . ?
C21B N21B Pd2 112.3(8) . . ?
O21B N21B Pd2 126.1(10) . . ?
C26B N22B C22B 119.2(13) . . ?
C26B N22B Pd2 125.0(15) . . ?
C22B N22B Pd2 115.7(13) . . ?
N21B C21B C22B 116.4(13) . . ?
N21B C21B H21B 121.8 . . ?
C22B C21B H21B 121.8 . . ?
N22B C22B C23B 121.1(16) . . ?
N22B C22B C21B 115.8(15) . . ?
C23B C22B C21B 123.0(17) . . ?
C24B C23B C22B 118.7(17) . . ?
C24B C23B H23B 120.6 . . ?
C22B C23B H23B 120.7 . . ?
C25B C24B C23B 119.3(15) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 118.6(18) . . ?
C24B C25B H25B 120.7 . . ?
C26B C25B H25B 120.7 . . ?
N22B C26B C25B 121.2(19) . . ?
N22B C26B H26B 119.4 . . ?
C25B C26B H26B 119.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1A H1A O2 0.95 2.32 3.091(10) 138.2 .
C6A H6A O1A 0.95 2.18 2.98(2) 141.6 2_556
C6A H6A O1W 0.95 2.66 3.427(11) 137.8 2_556
C6B H6B O1B 0.95 2.21 2.99(3) 138.6 2_556
C3B H3B O31 0.95 2.68 3.272(18) 120.8 2_456
C1B H1B O9 0.95 2.36 2.936(15) 119.1 2_556
C1B H1B O1W 0.95 2.35 2.979(15) 123.6 2_556
C1M H1MA O6 0.98 2.87 3.079(10) 92.9 .
C33 H33 O10 0.95 2.56 3.362(9) 142.1 1_455
C35 H35 O7 0.95 2.52 3.222(7) 130.4 2_565
C36 H36 O41 0.95 2.14 2.950(8) 142.0 .
C41 H41 O5 0.95 2.35 3.293(9) 169.2 2
C45 H45 O8 0.95 2.57 3.186(8) 122.8 1_445
C46 H46 O31 0.95 2.14 2.944(9) 141.5 .
C11A H11A O9 0.95 2.36 3.141(12) 139.5 2_556
C15A H15A O4 0.95 2.51 3.344(18) 146.9 .
C16A H16A O21A 0.95 2.14 2.94(2) 140.8 .
C23A H23A O21A 0.95 2.62 3.40(3) 139.4 2
C26A H26A O11A 0.95 2.19 2.97(2) 138.8 .
C11B H11B O3 0.95 2.38 3.225(13) 147.6 .
C16B H16B O21B 0.95 2.11 2.91(2) 141.3 .
C21B H21B O4 0.95 2.56 3.393(14) 147.1 1_545
C26B H26B O11B 0.95 2.21 2.96(3) 135.5 .
O1M H1MO O11A 0.84 1.77 2.598(13) 167.0 2_556
O1M H1MO O21B 0.84 1.69 2.504(14) 163.6 2_556
O1M H1MO N21B 0.84 2.57 3.400(13) 169.1 2_556
O1W HWA O41 0.83(7) 1.77(7) 2.596(7) 177(7) 2
O1W HWB O21A 0.80(7) 1.87(7) 2.66(2) 170(7) .
O1W HWB N21A 0.80(7) 2.71(7) 3.408(10) 147(6) .
O1W HWB O11B 0.80(7) 1.94(8) 2.71(3) 160(7) .

_refine_diff_density_max         1.713
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.136

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: This is probably due to instrument limitations.
;
# end Validation Reply Form



