# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2dc2xs
_database_code_depnum_ccdc_archive 'CCDC 2215195'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-n4fbb 2022
loop_
_audit_author_name
_audit_author_address
'Valeriu Cemortan'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 N5 Pd'
_chemical_formula_sum            'C17 H15 N5 Pd'
_chemical_formula_weight         395.74
_chemical_melting_point          ?
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4114(14)
_cell_length_b                   8.5418(11)
_cell_length_c                   17.017(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.924(4)
_cell_angle_gamma                90
_cell_volume                     1511.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7158
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      25.0123
_cell_measurement_theta_min      2.3968
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.620
_diffrn_reflns_theta_min         3.017
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2694
_reflns_number_total             3490
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+1.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.23830(2) -0.00774(2) -0.04566(2) 0.01962(7) Uani 1 1 d . . . . .
N1 N 0.3829(2) -0.1280(2) 0.02889(12) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.2724(2) 0.1555(2) 0.04000(12) 0.0193(5) Uani 1 1 d . . . . .
N3 N 0.4930(2) -0.0963(3) 0.15448(12) 0.0219(5) Uani 1 1 d . . . . .
N4 N 0.3714(2) 0.2042(3) 0.16098(12) 0.0207(5) Uani 1 1 d . . . . .
N5 N 0.2071(2) -0.1861(3) -0.12414(12) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.4127(3) -0.0483(3) 0.09616(15) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.3503(2) 0.1041(3) 0.10176(14) 0.0182(5) Uani 1 1 d . . . . .
C3 C 0.2413(2) 0.3055(3) 0.06111(14) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.1709(3) 0.4246(3) 0.02209(15) 0.0229(6) Uani 1 1 d . . . . .
H4 H 0.131197 0.408224 -0.028754 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1612(3) 0.5666(3) 0.06006(16) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.114156 0.648791 0.034374 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2185(3) 0.5937(3) 0.13534(16) 0.0243(6) Uani 1 1 d . . . . .
H6 H 0.208040 0.692580 0.159805 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2897(3) 0.4789(3) 0.17415(16) 0.0228(6) Uani 1 1 d . . . . .
H7 H 0.328984 0.497089 0.224933 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3022(2) 0.3341(3) 0.13632(15) 0.0188(5) Uani 1 1 d . . . . .
C9 C 0.4421(3) -0.2659(3) 0.02064(15) 0.0231(6) Uani 1 1 d . . . . .
H9 H 0.424561 -0.325140 -0.025916 0.028 Uiso 1 1 calc R U . . .
C10 C 0.5276(3) -0.3240(3) 0.07768(16) 0.0247(6) Uani 1 1 d . . . . .
H10 H 0.569859 -0.421378 0.071226 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5493(3) -0.2348(3) 0.14465(16) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.606477 -0.273586 0.185372 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3047(3) -0.2514(3) -0.16154(14) 0.0213(6) Uani 1 1 d . . . . .
H12 H 0.386845 -0.202975 -0.157033 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2903(3) -0.3857(3) -0.20607(15) 0.0258(6) Uani 1 1 d . . . . .
H13 H 0.361788 -0.430726 -0.230251 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1698(3) -0.4537(3) -0.21488(17) 0.0325(7) Uani 1 1 d . . . . .
H14 H 0.157188 -0.546609 -0.244942 0.039 Uiso 1 1 calc R U . . .
C15 C 0.0686(3) -0.3845(4) -0.17943(16) 0.0322(7) Uani 1 1 d . . . . .
H15 H -0.015521 -0.427157 -0.186162 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0902(3) -0.2533(3) -0.13424(15) 0.0265(6) Uani 1 1 d . . . . .
H16 H 0.019905 -0.207914 -0.108994 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1030(3) 0.1189(4) -0.10669(18) 0.0388(8) Uani 1 1 d . . . . .
H17A H 0.027787 0.131944 -0.074956 0.058 Uiso 1 1 calc R U . . .
H17B H 0.077498 0.064203 -0.155656 0.058 Uiso 1 1 calc R U . . .
H17C H 0.138095 0.221936 -0.119059 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.176(2) . ?
Pd1 N2 2.035(2) . ?
Pd1 N5 2.041(2) . ?
Pd1 C17 2.021(3) . ?
N1 C1 1.354(3) . ?
N1 C9 1.340(3) . ?
N2 C2 1.367(3) . ?
N2 C3 1.374(3) . ?
N3 C1 1.330(3) . ?
N3 C11 1.335(3) . ?
N4 C2 1.331(3) . ?
N4 C8 1.377(3) . ?
N5 C12 1.347(3) . ?
N5 C16 1.349(3) . ?
C1 C2 1.460(4) . ?
C3 C4 1.402(4) . ?
C3 C8 1.420(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 79.38(8) . . ?
N2 Pd1 N5 174.97(8) . . ?
N5 Pd1 N1 96.40(8) . . ?
C17 Pd1 N1 174.62(10) . . ?
C17 Pd1 N2 95.34(11) . . ?
C17 Pd1 N5 88.83(11) . . ?
C1 N1 Pd1 112.15(17) . . ?
C9 N1 Pd1 131.46(18) . . ?
C9 N1 C1 116.4(2) . . ?
C2 N2 Pd1 113.94(17) . . ?
C2 N2 C3 103.7(2) . . ?
C3 N2 Pd1 142.31(17) . . ?
C1 N3 C11 116.3(2) . . ?
C2 N4 C8 102.9(2) . . ?
C12 N5 Pd1 121.31(18) . . ?
C12 N5 C16 117.4(2) . . ?
C16 N5 Pd1 120.92(19) . . ?
N1 C1 C2 114.9(2) . . ?
N3 C1 N1 125.7(2) . . ?
N3 C1 C2 119.4(2) . . ?
N2 C2 C1 119.0(2) . . ?
N4 C2 N2 116.4(2) . . ?
N4 C2 C1 124.4(2) . . ?
N2 C3 C4 132.7(2) . . ?
N2 C3 C8 107.2(2) . . ?
C4 C3 C8 120.0(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.3(3) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 117.9(2) . . ?
C8 C7 H7 121.0 . . ?
N4 C8 C3 109.8(2) . . ?
N4 C8 C7 129.0(2) . . ?
C7 C8 C3 121.1(2) . . ?
N1 C9 H9 119.1 . . ?
N1 C9 C10 121.9(2) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.1(3) . . ?
C11 C10 H10 121.4 . . ?
N3 C11 C10 122.6(3) . . ?
N3 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N5 C12 H12 118.6 . . ?
N5 C12 C13 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
N5 C16 C15 122.7(3) . . ?
N5 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
Pd1 C17 H17A 109.5 . . ?
Pd1 C17 H17B 109.5 . . ?
Pd1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 N3 176.6(2) . . . . ?
Pd1 N1 C1 C2 -4.4(3) . . . . ?
Pd1 N1 C9 C10 -176.8(2) . . . . ?
Pd1 N2 C2 N4 -177.30(18) . . . . ?
Pd1 N2 C2 C1 7.7(3) . . . . ?
Pd1 N2 C3 C4 -6.9(5) . . . . ?
Pd1 N2 C3 C8 176.4(2) . . . . ?
Pd1 N5 C12 C13 170.51(19) . . . . ?
Pd1 N5 C16 C15 -172.3(2) . . . . ?
N1 C1 C2 N2 -1.9(3) . . . . ?
N1 C1 C2 N4 -176.5(2) . . . . ?
N1 C9 C10 C11 0.6(4) . . . . ?
N2 C3 C4 C5 -177.9(3) . . . . ?
N2 C3 C8 N4 0.7(3) . . . . ?
N2 C3 C8 C7 179.5(2) . . . . ?
N3 C1 C2 N2 177.1(2) . . . . ?
N3 C1 C2 N4 2.5(4) . . . . ?
N5 C12 C13 C14 2.1(4) . . . . ?
C1 N1 C9 C10 0.6(4) . . . . ?
C1 N3 C11 C10 0.7(4) . . . . ?
C2 N2 C3 C4 175.8(3) . . . . ?
C2 N2 C3 C8 -0.9(3) . . . . ?
C2 N4 C8 C3 -0.2(3) . . . . ?
C2 N4 C8 C7 -178.9(3) . . . . ?
C3 N2 C2 N4 0.9(3) . . . . ?
C3 N2 C2 C1 -174.1(2) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C3 C8 N4 -176.5(2) . . . . ?
C4 C3 C8 C7 2.3(4) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 N4 177.2(3) . . . . ?
C6 C7 C8 C3 -1.3(4) . . . . ?
C8 N4 C2 N2 -0.4(3) . . . . ?
C8 N4 C2 C1 174.3(2) . . . . ?
C8 C3 C4 C5 -1.5(4) . . . . ?
C9 N1 C1 N3 -1.3(4) . . . . ?
C9 N1 C1 C2 177.7(2) . . . . ?
C9 C10 C11 N3 -1.3(4) . . . . ?
C11 N3 C1 N1 0.6(4) . . . . ?
C11 N3 C1 C2 -178.3(2) . . . . ?
C12 N5 C16 C15 1.0(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
C14 C15 C16 N5 1.5(4) . . . . ?
C16 N5 C12 C13 -2.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_audit_block_doi                 10.5517/ccdc.csd.cc2dc2zv
_database_code_depnum_ccdc_archive 'CCDC 2215197'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-n4fbb 2022
loop_
_audit_author_name
_audit_author_address
'Valeriu Cemortan'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2

#==============================================================================
# start Validation Reply Form
_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Owing to the needle shape of the crystal and its very small 
dimensions, very weak diffraction is observed at high theta angles, 
resulting in poor data quality.
;
_vrf_PLAT342_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02141 Ang.  
RESPONSE: Owing to the needle shape of the crystal and its very small 
dimensions, very weak diffraction is observed at high theta angles, 
resulting in poor data quality.
;
# end Validation Reply Form

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

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H90 N10 Pd2 Yb2, 2(C4 H8 O), 4[O1C4H8]'
_chemical_formula_sum            'C98 H138 N10 O6 Pd2 Yb2'
_chemical_formula_weight         2111.06
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.758(4)
_cell_length_b                   17.469(5)
_cell_length_c                   20.212(6)
_cell_angle_alpha                101.902(7)
_cell_angle_beta                 102.431(7)
_cell_angle_gamma                113.691(7)
_cell_volume                     4403(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5572
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      21.836
_cell_measurement_theta_min      2.184
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1252 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.7746.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1951
_diffrn_reflns_av_unetI/netI     0.1656
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            96195
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         1.347
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7861
_reflns_number_total             15419
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.937
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         15419
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C76-C75 \\sim C77-C78
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C82 \\sim O2 \\sim C79 \\sim C80 \\sim C81: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
O1 \\sim C75 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
4.a Ternary CH refined with riding coordinates:
 C4(H4), C19(H19)
4.b Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,
 H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.32586(4) 0.21251(4) 0.48687(3) 0.03433(18) Uani 1 1 d . . . . .
Yb2 Yb 0.28213(4) 0.11668(4) -0.06631(3) 0.0423(2) Uani 1 1 d . . . . .
Pd1 Pd 0.55917(7) 0.36928(6) 0.30968(5) 0.0319(2) Uani 1 1 d . . . . .
Pd2 Pd 0.56621(7) 0.19406(7) 0.21389(5) 0.0353(3) Uani 1 1 d . . . . .
N1 N 0.4121(6) 0.2790(6) 0.2992(4) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.5894(7) 0.3460(6) 0.4128(5) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.3111(7) 0.2153(6) 0.3705(5) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.4979(7) 0.2903(6) 0.4848(4) 0.030(2) Uani 1 1 d . . . . .
N5 N 0.7071(7) 0.4538(6) 0.3183(5) 0.036(2) Uani 1 1 d . . . . .
N6 N 0.4107(6) 0.1551(6) 0.1662(4) 0.028(2) Uani 1 1 d . . . . .
N7 N 0.5722(7) 0.2304(7) 0.1174(5) 0.038(3) Uani 1 1 d . . . . .
N8 N 0.2879(6) 0.1184(6) 0.0497(4) 0.027(2) Uani 1 1 d . . . . .
N9 N 0.4580(8) 0.1870(7) 0.0036(5) 0.046(3) Uani 1 1 d . . . . .
N10 N 0.7206(7) 0.2370(7) 0.2607(5) 0.044(3) Uani 1 1 d . . . . .
C1 C 0.4004(8) 0.2630(7) 0.3587(6) 0.024(3) Uani 1 1 d . . . . .
C2 C 0.2211(8) 0.1936(7) 0.3137(6) 0.034(3) Uani 1 1 d . . . . .
H2 H 0.156064 0.173284 0.322472 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2197(9) 0.1991(8) 0.2504(6) 0.031(3) Uani 1 1 d . . . . .
H3 H 0.157616 0.189275 0.216045 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3207(9) 0.2218(8) 0.2333(6) 0.033(3) Uani 1 1 d . . . . .
H4 H 0.322031 0.255500 0.198762 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4973(8) 0.3016(7) 0.4203(6) 0.027(3) Uani 1 1 d . . . . .
C6 C 0.6057(8) 0.3343(7) 0.5247(6) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.6604(9) 0.3699(7) 0.4809(6) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.7711(9) 0.4156(8) 0.5053(7) 0.046(4) Uani 1 1 d . . . . .
H8 H 0.809778 0.434711 0.474722 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8210(9) 0.4311(9) 0.5794(7) 0.046(4) Uani 1 1 d . . . . .
H9 H 0.894650 0.468204 0.600428 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7651(11) 0.3935(9) 0.6213(7) 0.048(4) Uani 1 1 d . . . . .
H10 H 0.801658 0.399065 0.668320 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6577(10) 0.3484(9) 0.5956(6) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.619378 0.327142 0.625760 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7715(10) 0.5267(8) 0.3792(7) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.743655 0.540011 0.415652 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8758(10) 0.5812(9) 0.3885(7) 0.050(4) Uani 1 1 d . . . . .
H13 H 0.920170 0.629274 0.431492 0.060 Uiso 1 1 calc R U . . .
C14 C 0.9131(11) 0.5628(9) 0.3327(8) 0.055(4) Uani 1 1 d . . . . .
H14 H 0.984172 0.599003 0.337950 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8517(10) 0.4961(10) 0.2726(8) 0.056(4) Uani 1 1 d . . . . .
H15 H 0.878206 0.485384 0.234699 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7480(10) 0.4415(8) 0.2650(7) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.704359 0.394240 0.221371 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5075(10) 0.3936(9) 0.2197(6) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.491862 0.344644 0.177719 0.069 Uiso 1 1 calc R U . . .
H17B H 0.561753 0.448707 0.218935 0.069 Uiso 1 1 calc R U . . .
H17C H 0.443758 0.399134 0.218509 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3860(8) 0.1526(8) 0.0993(6) 0.031(3) Uani 1 1 d . . . . .
C19 C 0.3242(8) 0.1358(7) 0.1969(6) 0.028(3) Uani 1 1 d . . . . .
H19 H 0.336811 0.108088 0.234197 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2223(9) 0.0731(7) 0.1412(6) 0.037(3) Uani 1 1 d . . . . .
H20 H 0.166656 0.034860 0.153760 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2082(8) 0.0700(7) 0.0729(6) 0.029(3) Uani 1 1 d . . . . .
H21 H 0.140133 0.032756 0.038503 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4734(9) 0.1886(8) 0.0725(6) 0.034(3) Uani 1 1 d . . . . .
C23 C 0.6312(9) 0.2582(8) 0.0748(6) 0.038(3) Uani 1 1 d . . . . .
C24 C 0.5627(10) 0.2315(8) 0.0045(7) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.6029(12) 0.2528(11) -0.0505(7) 0.061(4) Uani 1 1 d . . . . .
H25 H 0.556893 0.235852 -0.097675 0.073 Uiso 1 1 calc R U . . .
C26 C 0.7117(11) 0.2992(10) -0.0341(8) 0.064(4) Uani 1 1 d . . . . .
H26 H 0.738974 0.310463 -0.071591 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7816(11) 0.3297(11) 0.0357(8) 0.064(4) Uani 1 1 d . . . . .
H27 H 0.854757 0.364837 0.046071 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7415(10) 0.3071(8) 0.0910(7) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.787949 0.324607 0.138155 0.054 Uiso 1 1 calc R U . . .
C29 C 0.7736(10) 0.2922(9) 0.3310(6) 0.047(4) Uani 1 1 d . . . . .
H29 H 0.734376 0.302038 0.360344 0.057 Uiso 1 1 calc R U . . .
C30 C 0.8812(11) 0.3335(10) 0.3598(7) 0.060(4) Uani 1 1 d . . . . .
H30 H 0.914568 0.373051 0.407723 0.072 Uiso 1 1 calc R U . . .
C31 C 0.9424(11) 0.3183(11) 0.3201(10) 0.074(5) Uani 1 1 d . . . . .
H31 H 1.016626 0.346421 0.340757 0.089 Uiso 1 1 calc R U . . .
C32 C 0.8916(12) 0.2602(11) 0.2484(8) 0.079(5) Uani 1 1 d . . . . .
H32 H 0.930109 0.247954 0.219385 0.094 Uiso 1 1 calc R U . . .
C33 C 0.7811(10) 0.2215(9) 0.2222(7) 0.050(4) Uani 1 1 d . . . . .
H33 H 0.746015 0.181790 0.174418 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5396(10) 0.1370(9) 0.2887(6) 0.045(3) Uani 1 1 d . . . . .
H34A H 0.534452 0.176870 0.327975 0.067 Uiso 1 1 calc R U . . .
H34B H 0.597461 0.124693 0.307318 0.067 Uiso 1 1 calc R U . . .
H34C H 0.473721 0.081487 0.267525 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3694(9) 0.3729(7) 0.5573(7) 0.037(3) Uani 1 1 d . . . . .
C36 C 0.2872(10) 0.3472(9) 0.4902(7) 0.042(3) Uani 1 1 d . . . . .
C37 C 0.1970(10) 0.2829(8) 0.4938(6) 0.040(3) Uani 1 1 d . . . . .
C38 C 0.2174(10) 0.2651(8) 0.5575(7) 0.044(3) Uani 1 1 d . . . . .
C39 C 0.3266(10) 0.3205(9) 0.5978(7) 0.044(3) Uani 1 1 d . . . . .
C40 C 0.3850(13) 0.3311(11) 0.6746(7) 0.080(5) Uani 1 1 d . . . . .
H40A H 0.367751 0.272581 0.679249 0.120 Uiso 1 1 calc R U . . .
H40B H 0.363545 0.363054 0.708557 0.120 Uiso 1 1 calc R U . . .
H40C H 0.460757 0.364467 0.684843 0.120 Uiso 1 1 calc R U . . .
C41 C 0.4744(10) 0.4498(9) 0.5803(8) 0.062(4) Uani 1 1 d . . . . .
H41A H 0.523856 0.442940 0.616551 0.093 Uiso 1 1 calc R U . . .
H41B H 0.470693 0.504019 0.600774 0.093 Uiso 1 1 calc R U . . .
H41C H 0.498212 0.453472 0.538876 0.093 Uiso 1 1 calc R U . . .
C42 C 0.2920(12) 0.3895(9) 0.4346(7) 0.058(4) Uani 1 1 d . . . . .
H42A H 0.285884 0.443602 0.450232 0.087 Uiso 1 1 calc R U . . .
H42B H 0.234236 0.348740 0.390045 0.087 Uiso 1 1 calc R U . . .
H42C H 0.359079 0.404248 0.426168 0.087 Uiso 1 1 calc R U . . .
C43 C 0.0897(11) 0.2437(10) 0.4375(8) 0.067(5) Uani 1 1 d . . . . .
H43A H 0.095198 0.272055 0.400452 0.101 Uiso 1 1 calc R U . . .
H43B H 0.041162 0.253833 0.460136 0.101 Uiso 1 1 calc R U . . .
H43C H 0.063268 0.180020 0.415739 0.101 Uiso 1 1 calc R U . . .
C44 C 0.1345(13) 0.2108(11) 0.5864(8) 0.073(5) Uani 1 1 d . . . . .
H44A H 0.114053 0.147927 0.566113 0.110 Uiso 1 1 calc R U . . .
H44B H 0.072843 0.220141 0.572741 0.110 Uiso 1 1 calc R U . . .
H44C H 0.163521 0.229589 0.638750 0.110 Uiso 1 1 calc R U . . .
C45 C 0.3653(10) 0.0986(9) 0.5356(7) 0.047(4) Uani 1 1 d . . . . .
C46 C 0.3686(9) 0.0800(8) 0.4641(8) 0.043(3) Uani 1 1 d . . . . .
C47 C 0.2694(10) 0.0477(8) 0.4182(7) 0.039(3) Uani 1 1 d . . . . .
C48 C 0.2000(9) 0.0446(8) 0.4581(7) 0.044(3) Uani 1 1 d . . . . .
C49 C 0.2607(11) 0.0725(9) 0.5307(7) 0.047(4) Uani 1 1 d . . . . .
C50 C 0.2190(13) 0.0646(10) 0.5931(7) 0.073(5) Uani 1 1 d . . . . .
H50A H 0.265709 0.117272 0.635168 0.109 Uiso 1 1 calc R U . . .
H50B H 0.216143 0.011881 0.604354 0.109 Uiso 1 1 calc R U . . .
H50C H 0.148470 0.059531 0.579832 0.109 Uiso 1 1 calc R U . . .
C51 C 0.4510(12) 0.1260(10) 0.6034(8) 0.073(5) Uani 1 1 d . . . . .
H51A H 0.518766 0.151102 0.595679 0.109 Uiso 1 1 calc R U . . .
H51B H 0.441842 0.074349 0.618613 0.109 Uiso 1 1 calc R U . . .
H51C H 0.448884 0.170492 0.640631 0.109 Uiso 1 1 calc R U . . .
C52 C 0.4639(11) 0.0886(10) 0.4454(10) 0.073(5) Uani 1 1 d . . . . .
H52A H 0.457147 0.096653 0.398325 0.109 Uiso 1 1 calc R U . . .
H52B H 0.471039 0.034918 0.443931 0.109 Uiso 1 1 calc R U . . .
H52C H 0.526096 0.139846 0.481631 0.109 Uiso 1 1 calc R U . . .
C53 C 0.2330(13) 0.0104(10) 0.3350(8) 0.080(5) Uani 1 1 d . . . . .
H53A H 0.164636 0.007377 0.314608 0.121 Uiso 1 1 calc R U . . .
H53B H 0.226996 -0.049022 0.320380 0.121 Uiso 1 1 calc R U . . .
H53C H 0.284451 0.049296 0.317636 0.121 Uiso 1 1 calc R U . . .
C54 C 0.0807(10) 0.0068(10) 0.4259(8) 0.067(5) Uani 1 1 d . . . . .
H54A H 0.054917 0.032412 0.460593 0.101 Uiso 1 1 calc R U . . .
H54B H 0.046984 -0.057647 0.414332 0.101 Uiso 1 1 calc R U . . .
H54C H 0.063995 0.021446 0.382056 0.101 Uiso 1 1 calc R U . . .
C55 C 0.3226(12) 0.2837(11) -0.0382(8) 0.068(5) Uani 1 1 d . . . . .
C56 C 0.2266(12) 0.2402(9) -0.0288(7) 0.053(4) Uani 1 1 d . . . . .
C57 C 0.1528(11) 0.1805(10) -0.0961(8) 0.059(4) Uani 1 1 d . . . . .
C58 C 0.2021(11) 0.1907(10) -0.1465(7) 0.056(4) Uani 1 1 d . . . . .
C59 C 0.3087(12) 0.2525(11) -0.1106(8) 0.065(4) Uani 1 1 d . . . . .
C60 C 0.3927(15) 0.2951(15) -0.1473(10) 0.118(8) Uani 1 1 d . . . . .
H60A H 0.463056 0.326942 -0.111269 0.178 Uiso 1 1 calc R U . . .
H60B H 0.377202 0.336411 -0.167792 0.178 Uiso 1 1 calc R U . . .
H60C H 0.389700 0.248283 -0.185376 0.178 Uiso 1 1 calc R U . . .
C61 C 0.4243(14) 0.3606(10) 0.0163(9) 0.092(6) Uani 1 1 d . . . . .
H61A H 0.439780 0.413657 0.002178 0.137 Uiso 1 1 calc R U . . .
H61B H 0.481864 0.345689 0.017981 0.137 Uiso 1 1 calc R U . . .
H61C H 0.416468 0.371808 0.063786 0.137 Uiso 1 1 calc R U . . .
C62 C 0.2029(14) 0.2604(12) 0.0422(8) 0.078(5) Uani 1 1 d . . . . .
H62A H 0.159837 0.204724 0.048777 0.117 Uiso 1 1 calc R U . . .
H62B H 0.165012 0.295281 0.040154 0.117 Uiso 1 1 calc R U . . .
H62C H 0.269000 0.293965 0.082583 0.117 Uiso 1 1 calc R U . . .
C63 C 0.0366(11) 0.1268(11) -0.1107(10) 0.084(6) Uani 1 1 d . . . . .
H63A H 0.025660 0.104740 -0.070770 0.125 Uiso 1 1 calc R U . . .
H63B H 0.006379 0.076674 -0.155104 0.125 Uiso 1 1 calc R U . . .
H63C H 0.002352 0.164105 -0.115749 0.125 Uiso 1 1 calc R U . . .
C64 C 0.1510(14) 0.1544(13) -0.2299(8) 0.099(7) Uani 1 1 d . . . . .
H64A H 0.197230 0.138803 -0.251502 0.149 Uiso 1 1 calc R U . . .
H64B H 0.140386 0.199840 -0.246775 0.149 Uiso 1 1 calc R U . . .
H64C H 0.083148 0.101700 -0.243627 0.149 Uiso 1 1 calc R U . . .
C65 C 0.2719(10) 0.0001(9) -0.1745(6) 0.046(4) Uani 1 1 d . . . . .
C66 C 0.1673(9) -0.0316(10) -0.1755(7) 0.051(4) Uani 1 1 d . . . . .
C67 C 0.1620(9) -0.0571(9) -0.1116(6) 0.044(3) Uani 1 1 d . . . . .
C68 C 0.2637(9) -0.0410(9) -0.0733(6) 0.037(3) Uani 1 1 d . . . . .
C69 C 0.3306(9) -0.0085(8) -0.1122(6) 0.041(3) Uani 1 1 d . . . . .
C70 C 0.4446(8) 0.0093(9) -0.0943(7) 0.046(4) Uani 1 1 d . . . . .
H70A H 0.483120 0.056577 -0.111759 0.068 Uiso 1 1 calc R U . . .
H70B H 0.447052 -0.044701 -0.117346 0.068 Uiso 1 1 calc R U . . .
H70C H 0.476887 0.027286 -0.042206 0.068 Uiso 1 1 calc R U . . .
C71 C 0.3130(13) 0.0241(12) -0.2340(7) 0.081(5) Uani 1 1 d . . . . .
H71A H 0.257362 0.022749 -0.271578 0.122 Uiso 1 1 calc R U . . .
H71B H 0.335274 -0.018527 -0.254315 0.122 Uiso 1 1 calc R U . . .
H71C H 0.372913 0.083649 -0.214438 0.122 Uiso 1 1 calc R U . . .
C72 C 0.0715(11) -0.0587(11) -0.2385(7) 0.078(5) Uani 1 1 d . . . . .
H72A H 0.029311 -0.031711 -0.223429 0.117 Uiso 1 1 calc R U . . .
H72B H 0.029454 -0.123292 -0.255957 0.117 Uiso 1 1 calc R U . . .
H72C H 0.093462 -0.038794 -0.276938 0.117 Uiso 1 1 calc R U . . .
C73 C 0.0606(9) -0.1040(9) -0.0981(7) 0.053(4) Uani 1 1 d . . . . .
H73A H 0.075856 -0.106914 -0.049287 0.079 Uiso 1 1 calc R U . . .
H73B H 0.019759 -0.164043 -0.132630 0.079 Uiso 1 1 calc R U . . .
H73C H 0.020175 -0.071442 -0.103491 0.079 Uiso 1 1 calc R U . . .
C74 C 0.2913(9) -0.0665(9) -0.0075(7) 0.051(4) Uani 1 1 d . . . . .
H74A H 0.346614 -0.013845 0.031826 0.076 Uiso 1 1 calc R U . . .
H74B H 0.316331 -0.110264 -0.018374 0.076 Uiso 1 1 calc R U . . .
H74C H 0.229022 -0.091897 0.006516 0.076 Uiso 1 1 calc R U . . .
O1 O 0.3127(15) 0.7823(13) 0.2397(9) 0.167(5) Uani 1 1 d . U . . .
C75 C 0.362(2) 0.8719(18) 0.2329(13) 0.159(5) Uani 1 1 d D U . . .
H75A H 0.378909 0.917600 0.278297 0.191 Uiso 1 1 calc R U . . .
H75B H 0.427479 0.882944 0.222244 0.191 Uiso 1 1 calc R U . . .
C76 C 0.290(2) 0.8757(17) 0.1765(13) 0.155(5) Uani 1 1 d D U . . .
H76A H 0.307261 0.867533 0.131837 0.186 Uiso 1 1 calc R U . . .
H76B H 0.287089 0.932411 0.189541 0.186 Uiso 1 1 calc R U . . .
C77 C 0.180(2) 0.7929(17) 0.1688(14) 0.156(5) Uani 1 1 d D U . . .
H77A H 0.142491 0.813039 0.197225 0.187 Uiso 1 1 calc R U . . .
H77B H 0.134408 0.763426 0.117975 0.187 Uiso 1 1 calc R U . . .
C78 C 0.210(2) 0.7367(17) 0.1945(14) 0.158(5) Uani 1 1 d D U . . .
H78A H 0.201643 0.688940 0.153944 0.190 Uiso 1 1 calc R U . . .
H78B H 0.163295 0.709280 0.220889 0.190 Uiso 1 1 calc R U . . .
O2 O 0.9065(9) 0.2390(9) 0.5505(8) 0.106(3) Uani 1 1 d . U . . .
C79 C 0.8397(13) 0.1965(14) 0.4855(11) 0.110(3) Uani 1 1 d . U . . .
H79A H 0.859319 0.153822 0.460316 0.132 Uiso 1 1 calc R U . . .
H79B H 0.843811 0.239162 0.459260 0.132 Uiso 1 1 calc R U . . .
C80 C 0.7365(13) 0.1510(14) 0.4842(11) 0.103(3) Uani 1 1 d . U . . .
H80A H 0.704266 0.088060 0.454609 0.124 Uiso 1 1 calc R U . . .
H80B H 0.693661 0.177506 0.464105 0.124 Uiso 1 1 calc R U . . .
C81 C 0.7428(12) 0.1591(13) 0.5585(11) 0.099(3) Uani 1 1 d . U . . .
H81A H 0.707859 0.100143 0.563856 0.119 Uiso 1 1 calc R U . . .
H81B H 0.709937 0.195030 0.575845 0.119 Uiso 1 1 calc R U . . .
C82 C 0.8572(12) 0.2038(13) 0.5983(11) 0.102(3) Uani 1 1 d . U . . .
H82A H 0.875319 0.251621 0.642544 0.123 Uiso 1 1 calc R U . . .
H82B H 0.879570 0.161017 0.611441 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N3 2.328(9) . ?
Yb1 N4 2.365(10) . ?
Yb1 C35 2.609(11) . ?
Yb1 C36 2.626(12) . ?
Yb1 C37 2.660(12) . ?
Yb1 C38 2.659(12) . ?
Yb1 C39 2.609(12) . ?
Yb1 C45 2.600(12) . ?
Yb1 C46 2.613(12) . ?
Yb1 C47 2.615(12) . ?
Yb1 C48 2.617(13) . ?
Yb1 C49 2.658(12) . ?
Yb2 N8 2.321(8) . ?
Yb2 N9 2.321(10) . ?
Yb2 C55 2.638(17) . ?
Yb2 C56 2.630(14) . ?
Yb2 C57 2.596(14) . ?
Yb2 C58 2.638(13) . ?
Yb2 C59 2.619(14) . ?
Yb2 C65 2.593(12) . ?
Yb2 C66 2.637(12) . ?
Yb2 C67 2.651(13) . ?
Yb2 C68 2.628(13) . ?
Yb2 C69 2.618(12) . ?
Pd1 N1 2.039(9) . ?
Pd1 N2 2.192(9) . ?
Pd1 N5 2.029(10) . ?
Pd1 C17 2.013(11) . ?
Pd2 N6 2.045(8) . ?
Pd2 N7 2.182(10) . ?
Pd2 N10 2.014(9) . ?
Pd2 C34 2.000(12) . ?
N1 C1 1.321(13) . ?
N1 C4 1.478(13) . ?
N2 C5 1.326(13) . ?
N2 C7 1.398(13) . ?
N3 C1 1.350(13) . ?
N3 C2 1.408(13) . ?
N4 C5 1.358(13) . ?
N4 C6 1.407(13) . ?
N5 C12 1.384(14) . ?
N5 C16 1.364(15) . ?
N6 C18 1.309(13) . ?
N6 C19 1.486(13) . ?
N7 C22 1.336(13) . ?
N7 C23 1.373(15) . ?
N8 C18 1.376(13) . ?
N8 C21 1.385(13) . ?
N9 C22 1.353(14) . ?
N9 C24 1.418(15) . ?
N10 C29 1.383(14) . ?
N10 C33 1.371(15) . ?
C1 C5 1.470(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.299(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.517(15) . ?
C4 H4 1.0000 . ?
C4 C19 1.556(15) . ?
C6 C7 1.398(16) . ?
C6 C11 1.390(15) . ?
C7 C8 1.412(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.435(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.391(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.323(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(17) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C22 1.464(16) . ?
C19 H19 1.0000 . ?
C19 C20 1.473(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.339(15) . ?
C21 H21 0.9500 . ?
C23 C24 1.411(16) . ?
C23 C28 1.423(17) . ?
C24 C25 1.414(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.426(18) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.374(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.39(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.42(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.412(18) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.455(17) . ?
C35 C39 1.404(17) . ?
C35 C41 1.477(16) . ?
C36 C37 1.382(17) . ?
C36 C42 1.467(17) . ?
C37 C38 1.385(17) . ?
C37 C43 1.517(17) . ?
C38 C39 1.433(17) . ?
C38 C44 1.530(18) . ?
C39 C40 1.537(17) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.431(18) . ?
C45 C49 1.396(18) . ?
C45 C51 1.485(17) . ?
C46 C47 1.363(16) . ?
C46 C52 1.492(18) . ?
C47 C48 1.425(17) . ?
C47 C53 1.554(19) . ?
C48 C49 1.407(17) . ?
C48 C54 1.535(17) . ?
C49 C50 1.525(18) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.39(2) . ?
C55 C59 1.39(2) . ?
C55 C61 1.53(2) . ?
C56 C57 1.410(19) . ?
C56 C62 1.553(19) . ?
C57 C58 1.38(2) . ?
C57 C63 1.511(19) . ?
C58 C59 1.410(19) . ?
C58 C64 1.561(19) . ?
C59 C60 1.59(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.409(17) . ?
C65 C69 1.438(16) . ?
C65 C71 1.520(18) . ?
C66 C67 1.456(19) . ?
C66 C72 1.511(16) . ?
C67 C68 1.415(15) . ?
C67 C73 1.507(17) . ?
C68 C69 1.408(17) . ?
C68 C74 1.512(16) . ?
C69 C70 1.527(15) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O1 C75 1.49(3) . ?
O1 C78 1.38(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.41(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.63(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.37(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O2 C79 1.30(2) . ?
O2 C82 1.42(2) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.40(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.46(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.48(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Yb1 N4 72.9(3) . . ?
N3 Yb1 C35 103.2(4) . . ?
N3 Yb1 C36 79.1(4) . . ?
N3 Yb1 C37 90.7(3) . . ?
N3 Yb1 C38 120.8(4) . . ?
N3 Yb1 C39 131.4(4) . . ?
N3 Yb1 C45 123.7(4) . . ?
N3 Yb1 C46 91.9(4) . . ?
N3 Yb1 C47 78.6(3) . . ?
N3 Yb1 C48 99.2(4) . . ?
N3 Yb1 C49 128.3(4) . . ?
N4 Yb1 C35 80.5(3) . . ?
N4 Yb1 C36 93.6(4) . . ?
N4 Yb1 C37 123.8(4) . . ?
N4 Yb1 C38 131.0(4) . . ?
N4 Yb1 C39 101.9(4) . . ?
N4 Yb1 C45 93.5(4) . . ?
N4 Yb1 C46 82.0(3) . . ?
N4 Yb1 C47 103.7(3) . . ?
N4 Yb1 C48 133.1(4) . . ?
N4 Yb1 C49 124.3(4) . . ?
C35 Yb1 C36 32.3(4) . . ?
C35 Yb1 C37 51.0(4) . . ?
C35 Yb1 C38 51.2(4) . . ?
C35 Yb1 C39 31.2(4) . . ?
C35 Yb1 C46 152.3(4) . . ?
C35 Yb1 C47 175.9(4) . . ?
C35 Yb1 C48 144.3(4) . . ?
C35 Yb1 C49 126.4(4) . . ?
C36 Yb1 C37 30.3(4) . . ?
C36 Yb1 C38 51.0(4) . . ?
C36 Yb1 C49 136.6(4) . . ?
C38 Yb1 C37 30.2(4) . . ?
C39 Yb1 C36 52.6(4) . . ?
C39 Yb1 C37 51.3(4) . . ?
C39 Yb1 C38 31.5(4) . . ?
C39 Yb1 C46 136.1(4) . . ?
C39 Yb1 C47 145.6(4) . . ?
C39 Yb1 C48 115.7(4) . . ?
C39 Yb1 C49 95.4(4) . . ?
C45 Yb1 C35 128.7(4) . . ?
C45 Yb1 C36 157.1(4) . . ?
C45 Yb1 C37 136.7(4) . . ?
C45 Yb1 C38 109.3(4) . . ?
C45 Yb1 C39 104.7(4) . . ?
C45 Yb1 C46 31.9(4) . . ?
C45 Yb1 C47 51.3(4) . . ?
C45 Yb1 C48 51.8(4) . . ?
C45 Yb1 C49 30.8(4) . . ?
C46 Yb1 C36 170.9(4) . . ?
C46 Yb1 C37 153.5(4) . . ?
C46 Yb1 C38 137.2(4) . . ?
C46 Yb1 C47 30.2(4) . . ?
C46 Yb1 C48 51.6(4) . . ?
C46 Yb1 C49 51.2(4) . . ?
C47 Yb1 C36 146.3(4) . . ?
C47 Yb1 C37 125.6(4) . . ?
C47 Yb1 C38 124.6(4) . . ?
C47 Yb1 C48 31.6(4) . . ?
C47 Yb1 C49 50.9(4) . . ?
C48 Yb1 C36 131.1(4) . . ?
C48 Yb1 C37 101.9(4) . . ?
C48 Yb1 C38 93.4(4) . . ?
C48 Yb1 C49 30.9(4) . . ?
C49 Yb1 C37 108.3(4) . . ?
C49 Yb1 C38 86.0(4) . . ?
N8 Yb2 C55 93.4(4) . . ?
N8 Yb2 C56 80.0(4) . . ?
N8 Yb2 C57 100.7(4) . . ?
N8 Yb2 C58 129.4(4) . . ?
N8 Yb2 C59 124.1(4) . . ?
N8 Yb2 C65 131.8(4) . . ?
N8 Yb2 C66 120.7(4) . . ?
N8 Yb2 C67 88.9(4) . . ?
N8 Yb2 C68 79.3(3) . . ?
N8 Yb2 C69 103.2(4) . . ?
N9 Yb2 N8 73.2(3) . . ?
N9 Yb2 C55 79.6(4) . . ?
N9 Yb2 C56 101.8(4) . . ?
N9 Yb2 C57 130.5(4) . . ?
N9 Yb2 C58 121.9(4) . . ?
N9 Yb2 C59 90.8(4) . . ?
N9 Yb2 C65 103.2(4) . . ?
N9 Yb2 C66 132.0(4) . . ?
N9 Yb2 C67 123.7(4) . . ?
N9 Yb2 C68 92.6(4) . . ?
N9 Yb2 C69 80.9(4) . . ?
C55 Yb2 C58 50.8(4) . . ?
C55 Yb2 C67 156.0(4) . . ?
C56 Yb2 C55 30.6(4) . . ?
C56 Yb2 C58 50.6(4) . . ?
C56 Yb2 C66 125.1(4) . . ?
C56 Yb2 C67 127.5(4) . . ?
C57 Yb2 C55 51.3(5) . . ?
C57 Yb2 C56 31.3(4) . . ?
C57 Yb2 C58 30.5(4) . . ?
C57 Yb2 C59 51.2(5) . . ?
C57 Yb2 C66 94.1(4) . . ?
C57 Yb2 C67 104.8(4) . . ?
C57 Yb2 C68 135.5(4) . . ?
C57 Yb2 C69 145.3(4) . . ?
C58 Yb2 C67 110.8(4) . . ?
C59 Yb2 C55 30.7(4) . . ?
C59 Yb2 C56 50.7(5) . . ?
C59 Yb2 C58 31.1(4) . . ?
C59 Yb2 C66 109.9(5) . . ?
C59 Yb2 C67 139.6(4) . . ?
C59 Yb2 C68 156.3(4) . . ?
C65 Yb2 C55 134.0(5) . . ?
C65 Yb2 C56 144.3(4) . . ?
C65 Yb2 C57 114.9(4) . . ?
C65 Yb2 C58 94.2(4) . . ?
C65 Yb2 C59 103.8(5) . . ?
C65 Yb2 C66 31.3(4) . . ?
C65 Yb2 C67 52.3(4) . . ?
C65 Yb2 C68 52.6(4) . . ?
C65 Yb2 C69 32.0(4) . . ?
C66 Yb2 C55 137.1(4) . . ?
C66 Yb2 C58 86.3(4) . . ?
C66 Yb2 C67 32.0(4) . . ?
C68 Yb2 C55 170.7(4) . . ?
C68 Yb2 C56 150.0(4) . . ?
C68 Yb2 C58 138.5(4) . . ?
C68 Yb2 C66 52.3(4) . . ?
C68 Yb2 C67 31.1(3) . . ?
C69 Yb2 C55 149.4(5) . . ?
C69 Yb2 C56 176.3(4) . . ?
C69 Yb2 C58 125.8(4) . . ?
C69 Yb2 C59 127.2(5) . . ?
C69 Yb2 C66 51.9(4) . . ?
C69 Yb2 C67 51.4(4) . . ?
C69 Yb2 C68 31.1(4) . . ?
N1 Pd1 N2 79.5(3) . . ?
N5 Pd1 N1 177.1(4) . . ?
N5 Pd1 N2 100.2(3) . . ?
C17 Pd1 N1 92.8(4) . . ?
C17 Pd1 N2 168.5(4) . . ?
C17 Pd1 N5 87.9(5) . . ?
N6 Pd2 N7 80.2(3) . . ?
N10 Pd2 N6 177.9(4) . . ?
N10 Pd2 N7 98.6(4) . . ?
C34 Pd2 N6 93.1(4) . . ?
C34 Pd2 N7 168.6(4) . . ?
C34 Pd2 N10 88.3(5) . . ?
C1 N1 Pd1 115.0(7) . . ?
C1 N1 C4 115.5(9) . . ?
C4 N1 Pd1 129.1(7) . . ?
C5 N2 Pd1 107.7(7) . . ?
C5 N2 C7 102.8(9) . . ?
C7 N2 Pd1 147.8(8) . . ?
C1 N3 Yb1 116.9(7) . . ?
C1 N3 C2 112.1(9) . . ?
C2 N3 Yb1 129.0(7) . . ?
C5 N4 Yb1 111.6(7) . . ?
C5 N4 C6 102.5(9) . . ?
C6 N4 Yb1 145.8(7) . . ?
C12 N5 Pd1 121.2(8) . . ?
C16 N5 Pd1 121.9(8) . . ?
C16 N5 C12 116.9(10) . . ?
C18 N6 Pd2 113.9(7) . . ?
C18 N6 C19 115.7(8) . . ?
C19 N6 Pd2 130.3(6) . . ?
C22 N7 Pd2 106.0(8) . . ?
C22 N7 C23 104.0(9) . . ?
C23 N7 Pd2 146.9(7) . . ?
C18 N8 Yb2 116.2(7) . . ?
C18 N8 C21 112.8(9) . . ?
C21 N8 Yb2 128.6(7) . . ?
C22 N9 Yb2 113.3(7) . . ?
C22 N9 C24 101.4(9) . . ?
C24 N9 Yb2 145.3(8) . . ?
C29 N10 Pd2 121.8(8) . . ?
C33 N10 Pd2 121.6(8) . . ?
C33 N10 C29 116.2(10) . . ?
N1 C1 Yb1 168.9(7) . . ?
N1 C1 N3 128.5(9) . . ?
N1 C1 C5 116.0(10) . . ?
N3 C1 Yb1 40.8(5) . . ?
N3 C1 C5 115.5(10) . . ?
C5 C1 Yb1 74.8(6) . . ?
N3 C2 H2 117.4 . . ?
C3 C2 N3 125.3(11) . . ?
C3 C2 H2 117.4 . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.7(10) . . ?
C4 C3 H3 121.1 . . ?
N1 C4 C3 110.0(9) . . ?
N1 C4 H4 108.2 . . ?
N1 C4 C19 111.8(9) . . ?
C3 C4 H4 108.2 . . ?
C3 C4 C19 110.3(9) . . ?
C19 C4 H4 108.2 . . ?
N2 C5 Yb1 162.0(7) . . ?
N2 C5 N4 117.4(9) . . ?
N2 C5 C1 119.8(10) . . ?
N4 C5 Yb1 44.6(5) . . ?
N4 C5 C1 122.7(10) . . ?
C1 C5 Yb1 78.2(6) . . ?
C7 C6 N4 107.8(9) . . ?
C11 C6 N4 130.8(11) . . ?
C11 C6 C7 121.3(11) . . ?
N2 C7 C6 109.4(9) . . ?
N2 C7 C8 129.3(11) . . ?
C6 C7 C8 121.1(11) . . ?
C7 C8 H8 122.3 . . ?
C7 C8 C9 115.3(12) . . ?
C9 C8 H8 122.3 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(11) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(11) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 H11 120.5 . . ?
C10 C11 C6 119.0(12) . . ?
C10 C11 H11 120.5 . . ?
N5 C12 H12 119.0 . . ?
N5 C12 C13 121.9(11) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.8(12) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(13) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(14) . . ?
C16 C15 H15 120.1 . . ?
N5 C16 C15 122.1(12) . . ?
N5 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
Pd1 C17 H17A 109.5 . . ?
Pd1 C17 H17B 109.5 . . ?
Pd1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 Yb2 168.7(8) . . ?
N6 C18 N8 128.5(10) . . ?
N6 C18 C22 116.5(9) . . ?
N8 C18 Yb2 40.9(5) . . ?
N8 C18 C22 115.0(10) . . ?
C22 C18 Yb2 74.1(6) . . ?
N6 C19 C4 111.5(9) . . ?
N6 C19 H19 108.2 . . ?
C4 C19 H19 108.2 . . ?
C20 C19 N6 110.8(9) . . ?
C20 C19 C4 109.7(9) . . ?
C20 C19 H19 108.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(11) . . ?
C21 C20 H20 120.1 . . ?
N8 C21 H21 118.4 . . ?
C20 C21 N8 123.3(10) . . ?
C20 C21 H21 118.4 . . ?
N7 C22 Yb2 160.6(8) . . ?
N7 C22 N9 117.5(10) . . ?
N7 C22 C18 120.2(10) . . ?
N9 C22 Yb2 43.2(6) . . ?
N9 C22 C18 122.1(10) . . ?
C18 C22 Yb2 79.0(6) . . ?
N7 C23 C24 108.5(10) . . ?
N7 C23 C28 131.5(11) . . ?
C24 C23 C28 120.0(12) . . ?
C23 C24 N9 108.5(11) . . ?
C23 C24 C25 120.4(12) . . ?
C25 C24 N9 131.0(12) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.9(13) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.1(13) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(13) . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 119.4(12) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
N10 C29 H29 118.9 . . ?
C30 C29 N10 122.2(12) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(13) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.7(13) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 121.6 . . ?
C33 C32 C31 116.7(14) . . ?
C33 C32 H32 121.6 . . ?
N10 C33 C32 124.8(12) . . ?
N10 C33 H33 117.6 . . ?
C32 C33 H33 117.6 . . ?
Pd2 C34 H34A 109.5 . . ?
Pd2 C34 H34B 109.5 . . ?
Pd2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Yb1 74.5(6) . . ?
C36 C35 C41 123.5(12) . . ?
C39 C35 Yb1 74.4(7) . . ?
C39 C35 C36 108.3(11) . . ?
C39 C35 C41 127.6(12) . . ?
C41 C35 Yb1 123.5(8) . . ?
C35 C36 Yb1 73.2(6) . . ?
C35 C36 C42 127.9(13) . . ?
C37 C36 Yb1 76.2(7) . . ?
C37 C36 C35 106.1(11) . . ?
C37 C36 C42 125.3(12) . . ?
C42 C36 Yb1 123.3(9) . . ?
C36 C37 Yb1 73.5(7) . . ?
C36 C37 C38 110.7(11) . . ?
C36 C37 C43 123.6(12) . . ?
C38 C37 Yb1 74.9(7) . . ?
C38 C37 C43 125.5(13) . . ?
C43 C37 Yb1 122.4(8) . . ?
C37 C38 Yb1 74.9(7) . . ?
C37 C38 C39 108.0(11) . . ?
C37 C38 C44 125.5(13) . . ?
C39 C38 Yb1 72.3(7) . . ?
C39 C38 C44 125.4(12) . . ?
C44 C38 Yb1 128.0(9) . . ?
C35 C39 Yb1 74.4(7) . . ?
C35 C39 C38 106.8(11) . . ?
C35 C39 C40 125.1(13) . . ?
C38 C39 Yb1 76.1(7) . . ?
C38 C39 C40 127.7(13) . . ?
C40 C39 Yb1 121.2(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Yb1 74.6(7) . . ?
C46 C45 C51 127.9(13) . . ?
C49 C45 Yb1 76.9(7) . . ?
C49 C45 C46 107.5(11) . . ?
C49 C45 C51 123.9(13) . . ?
C51 C45 Yb1 122.2(9) . . ?
C45 C46 Yb1 73.6(7) . . ?
C45 C46 C52 124.5(13) . . ?
C47 C46 Yb1 75.0(7) . . ?
C47 C46 C45 107.8(11) . . ?
C47 C46 C52 127.5(14) . . ?
C52 C46 Yb1 121.0(9) . . ?
C46 C47 Yb1 74.8(8) . . ?
C46 C47 C48 109.5(11) . . ?
C46 C47 C53 126.2(12) . . ?
C48 C47 Yb1 74.2(7) . . ?
C48 C47 C53 124.0(13) . . ?
C53 C47 Yb1 122.3(8) . . ?
C47 C48 Yb1 74.1(7) . . ?
C47 C48 C54 125.4(12) . . ?
C49 C48 Yb1 76.1(7) . . ?
C49 C48 C47 106.3(11) . . ?
C49 C48 C54 127.8(12) . . ?
C54 C48 Yb1 120.9(9) . . ?
C45 C49 Yb1 72.3(7) . . ?
C45 C49 C48 108.7(11) . . ?
C45 C49 C50 124.7(12) . . ?
C48 C49 Yb1 72.9(7) . . ?
C48 C49 C50 126.2(13) . . ?
C50 C49 Yb1 126.8(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 Yb2 74.4(9) . . ?
C56 C55 C59 107.9(13) . . ?
C56 C55 C61 128.5(16) . . ?
C59 C55 Yb2 73.9(10) . . ?
C59 C55 C61 123.2(16) . . ?
C61 C55 Yb2 123.4(11) . . ?
C55 C56 Yb2 75.0(10) . . ?
C55 C56 C57 108.1(13) . . ?
C55 C56 C62 125.7(13) . . ?
C57 C56 Yb2 73.0(8) . . ?
C57 C56 C62 126.1(15) . . ?
C62 C56 Yb2 122.1(9) . . ?
C56 C57 Yb2 75.7(8) . . ?
C56 C57 C63 125.0(15) . . ?
C58 C57 Yb2 76.5(8) . . ?
C58 C57 C56 107.9(13) . . ?
C58 C57 C63 126.4(14) . . ?
C63 C57 Yb2 121.7(10) . . ?
C57 C58 Yb2 73.1(8) . . ?
C57 C58 C59 108.0(13) . . ?
C57 C58 C64 128.0(14) . . ?
C59 C58 Yb2 73.7(8) . . ?
C59 C58 C64 123.3(14) . . ?
C64 C58 Yb2 126.3(11) . . ?
C55 C59 Yb2 75.4(9) . . ?
C55 C59 C58 107.9(14) . . ?
C55 C59 C60 124.7(15) . . ?
C58 C59 Yb2 75.2(8) . . ?
C58 C59 C60 126.1(14) . . ?
C60 C59 Yb2 125.6(11) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 Yb2 76.1(7) . . ?
C66 C65 C69 107.7(12) . . ?
C66 C65 C71 126.8(11) . . ?
C69 C65 Yb2 74.9(7) . . ?
C69 C65 C71 124.8(12) . . ?
C71 C65 Yb2 122.8(10) . . ?
C65 C66 Yb2 72.7(7) . . ?
C65 C66 C67 107.6(10) . . ?
C65 C66 C72 127.1(13) . . ?
C67 C66 Yb2 74.5(7) . . ?
C67 C66 C72 123.4(13) . . ?
C72 C66 Yb2 130.9(10) . . ?
C66 C67 Yb2 73.5(8) . . ?
C66 C67 C73 123.3(11) . . ?
C68 C67 Yb2 73.6(7) . . ?
C68 C67 C66 107.7(11) . . ?
C68 C67 C73 128.4(12) . . ?
C73 C67 Yb2 125.3(9) . . ?
C67 C68 Yb2 75.3(7) . . ?
C67 C68 C74 125.3(11) . . ?
C69 C68 Yb2 74.0(7) . . ?
C69 C68 C67 108.2(10) . . ?
C69 C68 C74 126.1(10) . . ?
C74 C68 Yb2 123.0(8) . . ?
C65 C69 Yb2 73.0(7) . . ?
C65 C69 C70 125.3(12) . . ?
C68 C69 Yb2 74.8(7) . . ?
C68 C69 C65 108.8(10) . . ?
C68 C69 C70 125.9(11) . . ?
C70 C69 Yb2 121.4(8) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
C65 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 O1 C75 109(2) . . ?
O1 C75 H75A 110.1 . . ?
O1 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 O1 108(2) . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
C75 C76 H76A 111.5 . . ?
C75 C76 H76B 111.5 . . ?
C75 C76 C77 101(2) . . ?
H76A C76 H76B 109.3 . . ?
C77 C76 H76A 111.5 . . ?
C77 C76 H76B 111.5 . . ?
C76 C77 H77A 110.8 . . ?
C76 C77 H77B 110.8 . . ?
H77A C77 H77B 108.8 . . ?
C78 C77 C76 105(2) . . ?
C78 C77 H77A 110.8 . . ?
C78 C77 H77B 110.8 . . ?
O1 C78 H78A 109.6 . . ?
O1 C78 H78B 109.6 . . ?
C77 C78 O1 110(2) . . ?
C77 C78 H78A 109.6 . . ?
C77 C78 H78B 109.6 . . ?
H78A C78 H78B 108.1 . . ?
C79 O2 C82 108.0(14) . . ?
O2 C79 H79A 109.1 . . ?
O2 C79 H79B 109.1 . . ?
O2 C79 C80 112.6(19) . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 H79A 109.1 . . ?
C80 C79 H79B 109.1 . . ?
C79 C80 H80A 110.5 . . ?
C79 C80 H80B 110.5 . . ?
C79 C80 C81 106.0(17) . . ?
H80A C80 H80B 108.7 . . ?
C81 C80 H80A 110.5 . . ?
C81 C80 H80B 110.5 . . ?
C80 C81 H81A 111.0 . . ?
C80 C81 H81B 111.0 . . ?
C80 C81 C82 104.0(16) . . ?
H81A C81 H81B 109.0 . . ?
C82 C81 H81A 111.0 . . ?
C82 C81 H81B 111.0 . . ?
O2 C82 C81 105.5(15) . . ?
O2 C82 H82A 110.6 . . ?
O2 C82 H82B 110.6 . . ?
C81 C82 H82A 110.6 . . ?
C81 C82 H82B 110.6 . . ?
H82A C82 H82B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 N3 C1 N1 -175.7(9) . . . . ?
Yb1 N3 C1 C5 4.5(12) . . . . ?
Yb1 N3 C2 C3 178.1(9) . . . . ?
Yb1 N4 C5 N2 178.8(7) . . . . ?
Yb1 N4 C5 C1 -4.7(12) . . . . ?
Yb1 N4 C6 C7 -175.7(9) . . . . ?
Yb1 N4 C6 C11 1(2) . . . . ?
Yb1 C1 C5 N2 179.8(10) . . . . ?
Yb1 C1 C5 N4 3.4(9) . . . . ?
Yb1 C35 C36 C37 69.7(8) . . . . ?
Yb1 C35 C36 C42 -119.5(13) . . . . ?
Yb1 C35 C39 C38 -69.8(9) . . . . ?
Yb1 C35 C39 C40 117.4(13) . . . . ?
Yb1 C36 C37 C38 66.2(9) . . . . ?
Yb1 C36 C37 C43 -118.3(12) . . . . ?
Yb1 C37 C38 C39 65.3(9) . . . . ?
Yb1 C37 C38 C44 -126.3(13) . . . . ?
Yb1 C38 C39 C35 68.6(8) . . . . ?
Yb1 C38 C39 C40 -118.9(13) . . . . ?
Yb1 C45 C46 C47 -67.7(9) . . . . ?
Yb1 C45 C46 C52 116.7(12) . . . . ?
Yb1 C45 C49 C48 64.3(9) . . . . ?
Yb1 C45 C49 C50 -122.9(13) . . . . ?
Yb1 C46 C47 C48 -66.7(9) . . . . ?
Yb1 C46 C47 C53 119.1(13) . . . . ?
Yb1 C47 C48 C49 -70.0(9) . . . . ?
Yb1 C47 C48 C54 116.9(13) . . . . ?
Yb1 C48 C49 C45 -64.0(10) . . . . ?
Yb1 C48 C49 C50 123.5(13) . . . . ?
Yb2 N8 C18 N6 -174.3(10) . . . . ?
Yb2 N8 C18 C22 4.0(12) . . . . ?
Yb2 N8 C21 C20 176.4(9) . . . . ?
Yb2 N9 C22 N7 -177.8(8) . . . . ?
Yb2 N9 C22 C18 -2.6(15) . . . . ?
Yb2 N9 C24 C23 178.5(11) . . . . ?
Yb2 N9 C24 C25 0(3) . . . . ?
Yb2 C18 C22 N7 176.9(11) . . . . ?
Yb2 C18 C22 N9 1.8(10) . . . . ?
Yb2 C55 C56 C57 -66.1(10) . . . . ?
Yb2 C55 C56 C62 119.0(14) . . . . ?
Yb2 C55 C59 C58 68.8(11) . . . . ?
Yb2 C55 C59 C60 -123.4(16) . . . . ?
Yb2 C56 C57 C58 -70.3(11) . . . . ?
Yb2 C56 C57 C63 118.9(14) . . . . ?
Yb2 C57 C58 C59 -65.9(11) . . . . ?
Yb2 C57 C58 C64 123.2(16) . . . . ?
Yb2 C58 C59 C55 -68.9(11) . . . . ?
Yb2 C58 C59 C60 123.5(17) . . . . ?
Yb2 C65 C66 C67 -66.9(9) . . . . ?
Yb2 C65 C66 C72 128.6(15) . . . . ?
Yb2 C65 C69 C68 66.9(9) . . . . ?
Yb2 C65 C69 C70 -116.8(12) . . . . ?
Yb2 C66 C67 C68 -66.1(9) . . . . ?
Yb2 C66 C67 C73 121.7(12) . . . . ?
Yb2 C67 C68 C69 -67.4(9) . . . . ?
Yb2 C67 C68 C74 120.2(12) . . . . ?
Yb2 C68 C69 C65 -65.7(9) . . . . ?
Yb2 C68 C69 C70 118.0(12) . . . . ?
Pd1 N1 C1 Yb1 157(3) . . . . ?
Pd1 N1 C1 N3 171.4(9) . . . . ?
Pd1 N1 C1 C5 -8.8(12) . . . . ?
Pd1 N1 C4 C3 -153.5(7) . . . . ?
Pd1 N1 C4 C19 83.6(11) . . . . ?
Pd1 N2 C5 Yb1 -169(2) . . . . ?
Pd1 N2 C5 N4 -171.5(7) . . . . ?
Pd1 N2 C5 C1 11.8(12) . . . . ?
Pd1 N2 C7 C6 163.5(10) . . . . ?
Pd1 N2 C7 C8 -22(2) . . . . ?
Pd1 N5 C12 C13 174.5(10) . . . . ?
Pd1 N5 C16 C15 -175.7(10) . . . . ?
Pd2 N6 C18 Yb2 151(4) . . . . ?
Pd2 N6 C18 N8 170.4(9) . . . . ?
Pd2 N6 C18 C22 -7.9(13) . . . . ?
Pd2 N6 C19 C4 83.8(11) . . . . ?
Pd2 N6 C19 C20 -153.7(8) . . . . ?
Pd2 N7 C22 Yb2 -173(2) . . . . ?
Pd2 N7 C22 N9 -168.0(9) . . . . ?
Pd2 N7 C22 C18 16.7(13) . . . . ?
Pd2 N7 C23 C24 155.3(11) . . . . ?
Pd2 N7 C23 C28 -26(3) . . . . ?
Pd2 N10 C29 C30 -169.1(10) . . . . ?
Pd2 N10 C33 C32 170.1(12) . . . . ?
N1 C1 C5 Yb1 177.1(9) . . . . ?
N1 C1 C5 N2 -3.0(15) . . . . ?
N1 C1 C5 N4 -179.5(9) . . . . ?
N1 C4 C19 N6 -68.8(11) . . . . ?
N1 C4 C19 C20 168.0(9) . . . . ?
N2 C7 C8 C9 179.1(11) . . . . ?
N3 C1 C5 Yb1 -3.0(8) . . . . ?
N3 C1 C5 N2 176.8(9) . . . . ?
N3 C1 C5 N4 0.3(15) . . . . ?
N3 C2 C3 C4 6.5(18) . . . . ?
N4 C6 C7 N2 -2.6(12) . . . . ?
N4 C6 C7 C8 -177.7(10) . . . . ?
N4 C6 C11 C10 179.4(12) . . . . ?
N5 C12 C13 C14 3(2) . . . . ?
N6 C18 C22 Yb2 175.8(10) . . . . ?
N6 C18 C22 N7 -7.3(17) . . . . ?
N6 C18 C22 N9 177.6(11) . . . . ?
N6 C19 C20 C21 -28.2(15) . . . . ?
N7 C23 C24 N9 0.8(14) . . . . ?
N7 C23 C24 C25 179.0(12) . . . . ?
N7 C23 C28 C27 -177.7(14) . . . . ?
N8 C18 C22 Yb2 -2.7(8) . . . . ?
N8 C18 C22 N7 174.2(10) . . . . ?
N8 C18 C22 N9 -0.9(17) . . . . ?
N9 C24 C25 C26 179.0(13) . . . . ?
N10 C29 C30 C31 -3(2) . . . . ?
C1 N1 C4 C3 34.6(13) . . . . ?
C1 N1 C4 C19 -88.4(11) . . . . ?
C1 N3 C2 C3 15.2(16) . . . . ?
C2 N3 C1 Yb1 165.2(11) . . . . ?
C2 N3 C1 N1 -10.5(15) . . . . ?
C2 N3 C1 C5 169.7(9) . . . . ?
C2 C3 C4 N1 -31.0(15) . . . . ?
C2 C3 C4 C19 92.8(12) . . . . ?
C3 C4 C19 N6 168.4(8) . . . . ?
C3 C4 C19 C20 45.3(12) . . . . ?
C4 N1 C1 Yb1 -30(4) . . . . ?
C4 N1 C1 N3 -15.5(16) . . . . ?
C4 N1 C1 C5 164.3(9) . . . . ?
C4 C19 C20 C21 95.4(13) . . . . ?
C5 N2 C7 C6 2.8(12) . . . . ?
C5 N2 C7 C8 177.3(12) . . . . ?
C5 N4 C6 C7 1.2(11) . . . . ?
C5 N4 C6 C11 178.1(12) . . . . ?
C6 N4 C5 Yb1 -178.2(10) . . . . ?
C6 N4 C5 N2 0.6(12) . . . . ?
C6 N4 C5 C1 177.2(10) . . . . ?
C6 C7 C8 C9 -6.9(16) . . . . ?
C7 N2 C5 Yb1 1(3) . . . . ?
C7 N2 C5 N4 -2.1(12) . . . . ?
C7 N2 C5 C1 -178.8(9) . . . . ?
C7 C6 C11 C10 -4.1(18) . . . . ?
C7 C8 C9 C10 8.3(18) . . . . ?
C8 C9 C10 C11 -8(2) . . . . ?
C9 C10 C11 C6 5.4(19) . . . . ?
C11 C6 C7 N2 -179.8(10) . . . . ?
C11 C6 C7 C8 5.1(17) . . . . ?
C12 N5 C16 C15 3.9(18) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 N5 -1(2) . . . . ?
C16 N5 C12 C13 -5.1(18) . . . . ?
C18 N6 C19 C4 -91.0(11) . . . . ?
C18 N6 C19 C20 31.5(14) . . . . ?
C18 N8 C21 C20 14.6(16) . . . . ?
C19 N6 C18 Yb2 -33(5) . . . . ?
C19 N6 C18 N8 -13.9(17) . . . . ?
C19 N6 C18 C22 167.8(10) . . . . ?
C19 C20 C21 N8 5.4(18) . . . . ?
C21 N8 C18 Yb2 164.2(12) . . . . ?
C21 N8 C18 N6 -10.1(17) . . . . ?
C21 N8 C18 C22 168.2(10) . . . . ?
C22 N7 C23 C24 0.6(13) . . . . ?
C22 N7 C23 C28 179.2(13) . . . . ?
C22 N9 C24 C23 -1.8(13) . . . . ?
C22 N9 C24 C25 -179.8(14) . . . . ?
C23 N7 C22 Yb2 -7(3) . . . . ?
C23 N7 C22 N9 -2.0(15) . . . . ?
C23 N7 C22 C18 -177.3(11) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 N9 C22 Yb2 -179.8(12) . . . . ?
C24 N9 C22 N7 2.4(14) . . . . ?
C24 N9 C22 C18 177.6(11) . . . . ?
C24 C23 C28 C27 0.7(19) . . . . ?
C24 C25 C26 C27 -4(2) . . . . ?
C25 C26 C27 C28 5(2) . . . . ?
C26 C27 C28 C23 -3(2) . . . . ?
C28 C23 C24 N9 -178.0(11) . . . . ?
C28 C23 C24 C25 0.3(19) . . . . ?
C29 N10 C33 C32 -3(2) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 N10 1(2) . . . . ?
C33 N10 C29 C30 3.5(19) . . . . ?
C35 C36 C37 Yb1 -67.6(8) . . . . ?
C35 C36 C37 C38 -1.4(14) . . . . ?
C35 C36 C37 C43 174.1(11) . . . . ?
C36 C35 C39 Yb1 67.4(8) . . . . ?
C36 C35 C39 C38 -2.4(14) . . . . ?
C36 C35 C39 C40 -175.1(12) . . . . ?
C36 C37 C38 Yb1 -65.4(9) . . . . ?
C36 C37 C38 C39 -0.1(15) . . . . ?
C36 C37 C38 C44 168.3(12) . . . . ?
C37 C38 C39 Yb1 -67.0(9) . . . . ?
C37 C38 C39 C35 1.6(14) . . . . ?
C37 C38 C39 C40 174.1(13) . . . . ?
C39 C35 C36 Yb1 -67.3(8) . . . . ?
C39 C35 C36 C37 2.4(13) . . . . ?
C39 C35 C36 C42 173.1(12) . . . . ?
C41 C35 C36 Yb1 120.3(11) . . . . ?
C41 C35 C36 C37 -170.0(11) . . . . ?
C41 C35 C36 C42 1(2) . . . . ?
C41 C35 C39 Yb1 -120.6(12) . . . . ?
C41 C35 C39 C38 169.6(12) . . . . ?
C41 C35 C39 C40 -3(2) . . . . ?
C42 C36 C37 Yb1 121.3(13) . . . . ?
C42 C36 C37 C38 -172.5(12) . . . . ?
C42 C36 C37 C43 3(2) . . . . ?
C43 C37 C38 Yb1 119.2(12) . . . . ?
C43 C37 C38 C39 -175.5(11) . . . . ?
C43 C37 C38 C44 -7(2) . . . . ?
C44 C38 C39 Yb1 124.6(13) . . . . ?
C44 C38 C39 C35 -166.8(12) . . . . ?
C44 C38 C39 C40 6(2) . . . . ?
C45 C46 C47 Yb1 66.8(9) . . . . ?
C45 C46 C47 C48 0.1(15) . . . . ?
C45 C46 C47 C53 -174.1(12) . . . . ?
C46 C45 C49 Yb1 -69.0(9) . . . . ?
C46 C45 C49 C48 -4.6(15) . . . . ?
C46 C45 C49 C50 168.1(13) . . . . ?
C46 C47 C48 Yb1 67.1(9) . . . . ?
C46 C47 C48 C49 -2.9(15) . . . . ?
C46 C47 C48 C54 -176.0(12) . . . . ?
C47 C48 C49 Yb1 68.6(8) . . . . ?
C47 C48 C49 C45 4.6(15) . . . . ?
C47 C48 C49 C50 -168.0(13) . . . . ?
C49 C45 C46 Yb1 70.6(9) . . . . ?
C49 C45 C46 C47 2.8(15) . . . . ?
C49 C45 C46 C52 -172.8(12) . . . . ?
C51 C45 C46 Yb1 -119.1(14) . . . . ?
C51 C45 C46 C47 173.1(13) . . . . ?
C51 C45 C46 C52 -2(2) . . . . ?
C51 C45 C49 Yb1 120.3(14) . . . . ?
C51 C45 C49 C48 -175.4(13) . . . . ?
C51 C45 C49 C50 -3(2) . . . . ?
C52 C46 C47 Yb1 -117.8(13) . . . . ?
C52 C46 C47 C48 175.5(12) . . . . ?
C52 C46 C47 C53 1(2) . . . . ?
C53 C47 C48 Yb1 -118.6(12) . . . . ?
C53 C47 C48 C49 171.4(12) . . . . ?
C53 C47 C48 C54 -2(2) . . . . ?
C54 C48 C49 Yb1 -118.6(14) . . . . ?
C54 C48 C49 C45 177.5(13) . . . . ?
C54 C48 C49 C50 5(2) . . . . ?
C55 C56 C57 Yb2 67.4(11) . . . . ?
C55 C56 C57 C58 -2.9(17) . . . . ?
C55 C56 C57 C63 -173.7(14) . . . . ?
C56 C55 C59 Yb2 -67.2(11) . . . . ?
C56 C55 C59 C58 1.6(18) . . . . ?
C56 C55 C59 C60 169.3(15) . . . . ?
C56 C57 C58 Yb2 69.8(10) . . . . ?
C56 C57 C58 C59 3.9(17) . . . . ?
C56 C57 C58 C64 -167.0(15) . . . . ?
C57 C58 C59 Yb2 65.5(11) . . . . ?
C57 C58 C59 C55 -3.4(18) . . . . ?
C57 C58 C59 C60 -170.9(16) . . . . ?
C59 C55 C56 Yb2 66.9(12) . . . . ?
C59 C55 C56 C57 0.8(18) . . . . ?
C59 C55 C56 C62 -174.1(13) . . . . ?
C61 C55 C56 Yb2 -120.5(16) . . . . ?
C61 C55 C56 C57 173.4(15) . . . . ?
C61 C55 C56 C62 -1(3) . . . . ?
C61 C55 C59 Yb2 119.7(16) . . . . ?
C61 C55 C59 C58 -171.5(15) . . . . ?
C61 C55 C59 C60 -4(3) . . . . ?
C62 C56 C57 Yb2 -117.7(14) . . . . ?
C62 C56 C57 C58 171.9(13) . . . . ?
C62 C56 C57 C63 1(2) . . . . ?
C63 C57 C58 Yb2 -119.6(15) . . . . ?
C63 C57 C58 C59 174.5(14) . . . . ?
C63 C57 C58 C64 4(3) . . . . ?
C64 C58 C59 Yb2 -123.1(15) . . . . ?
C64 C58 C59 C55 168.0(15) . . . . ?
C64 C58 C59 C60 0(3) . . . . ?
C65 C66 C67 Yb2 65.6(9) . . . . ?
C65 C66 C67 C68 -0.5(15) . . . . ?
C65 C66 C67 C73 -172.6(12) . . . . ?
C66 C65 C69 Yb2 -69.7(9) . . . . ?
C66 C65 C69 C68 -2.9(15) . . . . ?
C66 C65 C69 C70 173.5(12) . . . . ?
C66 C67 C68 Yb2 66.1(9) . . . . ?
C66 C67 C68 C69 -1.3(15) . . . . ?
C66 C67 C68 C74 -173.7(12) . . . . ?
C67 C68 C69 Yb2 68.2(9) . . . . ?
C67 C68 C69 C65 2.5(14) . . . . ?
C67 C68 C69 C70 -173.7(11) . . . . ?
C69 C65 C66 Yb2 68.9(9) . . . . ?
C69 C65 C66 C67 2.0(15) . . . . ?
C69 C65 C66 C72 -162.5(14) . . . . ?
C71 C65 C66 Yb2 -120.8(15) . . . . ?
C71 C65 C66 C67 172.3(13) . . . . ?
C71 C65 C66 C72 8(2) . . . . ?
C71 C65 C69 Yb2 119.7(14) . . . . ?
C71 C65 C69 C68 -173.4(13) . . . . ?
C71 C65 C69 C70 3(2) . . . . ?
C72 C66 C67 Yb2 -129.1(13) . . . . ?
C72 C66 C67 C68 164.8(12) . . . . ?
C72 C66 C67 C73 -7(2) . . . . ?
C73 C67 C68 Yb2 -122.3(13) . . . . ?
C73 C67 C68 C69 170.3(12) . . . . ?
C73 C67 C68 C74 -2(2) . . . . ?
C74 C68 C69 Yb2 -119.5(12) . . . . ?
C74 C68 C69 C65 174.9(12) . . . . ?
C74 C68 C69 C70 -1(2) . . . . ?
O1 C75 C76 C77 18(3) . . . . ?
C75 O1 C78 C77 -11(3) . . . . ?
C75 C76 C77 C78 -25(3) . . . . ?
C76 C77 C78 O1 22(3) . . . . ?
C78 O1 C75 C76 -7(3) . . . . ?
O2 C79 C80 C81 -7(3) . . . . ?
C79 O2 C82 C81 -20(2) . . . . ?
C79 C80 C81 C82 -6(2) . . . . ?
C80 C81 C82 O2 15(2) . . . . ?
C82 O2 C79 C80 17(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 340 electrons were 
found in a volume of 864Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[O1C4H8] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.684 0.500 0.000 863.8 339.8 '8 O1C4H8'
2 0.000 0.500 0.500 12.3 0.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc2dc2yt
_database_code_depnum_ccdc_archive 'CCDC 2215196'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-n4fbb 2022
loop_
_audit_author_name
_audit_author_address
'Valeriu Cemortan'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2

#==============================================================================
# start Validation Reply Form
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The unit cell is reasonably large and these low angle reflections 
might be missing due to the beamstop.
;
# end Validation Reply Form
#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H90 N10 Pd2 Yb2, 3(C7 H8)'
_chemical_formula_sum            'C95 H114 N10 Pd2 Yb2'
_chemical_formula_weight         1954.84
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7945(4)
_cell_length_b                   34.6792(12)
_cell_length_c                   17.8510(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.427(2)
_cell_angle_gamma                90
_cell_volume                     8525.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8637
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      24.109
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.467
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.7936.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100236
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14866
_reflns_number_total             21851
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         21851
_refine_ls_number_restraints     1848
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+30.4974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C74 \\sim C75 \\sim C76 \\sim C77 \\sim C79 \\sim C83 \\sim C82 \\sim C81 \\sim
C78 \\sim C80 \\sim C79A \\sim C74A \\sim C75A \\sim C76A \\sim C77A \\sim C80A
\\sim C83A \\sim C82A \\sim C81A \\sim C78A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C35 \\sim C37 \\sim C30 \\sim C32 \\sim C33 \\sim C36 \\sim C38 \\sim C31 \\sim
C39 \\sim C34 \\sim C32A \\sim C33A \\sim C35A \\sim C37A \\sim C30A \\sim C39A
\\sim C34A \\sim C36A \\sim C38A \\sim C31A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C70 \\sim C69 \\sim C68 \\sim C67 \\sim C66 \\sim C71 \\sim C1 \\sim C72 \\sim
C2 \\sim C73 \\sim C66A \\sim C70A \\sim C69A \\sim C68A \\sim C67A \\sim C73A
\\sim C71A \\sim C1A \\sim C72A \\sim C2A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C84A
\\sim C85A \\sim C86A \\sim C87A \\sim C88A \\sim C89A \\sim C90A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C25 \\sim C27 \\sim C20 \\sim C21 \\sim C23 \\sim C26 \\sim C28 \\sim C29 \\sim
C22 \\sim C24 \\sim C25A \\sim C27A \\sim C20A \\sim C21A \\sim C23A \\sim C26A
\\sim C28A \\sim C29A \\sim C22A \\sim C24A: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
C74 \\sim C75 \\sim C79 \\sim C83 \\sim C82 \\sim C80 \\sim C79A \\sim C74A
\\sim C75A \\sim C80A \\sim C83A \\sim C82A \\sim C76 \\sim C77 \\sim C81 \\sim
C78 \\sim C76A \\sim C77A \\sim C81A \\sim C78A: within 2A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 2A
3. Rigid body (RIGU) restrains
 C84, C85, C86, C87, C88, C89, C90, C84A, C85A, C86A, C87A, C88A, C89A, C90A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3, C4, C91, C92, C93, C94, C95, C3A, C4A, C91A, C92A, C93A, C94A, C95A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C74, C75, C76, C77, C79, C83, C82, C81, C78, C80, C79A, C74A, C75A, C76A,
 C77A, C80A, C83A, C82A, C81A, C78A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C32A)=Sof(C33A)=Sof(C35A)=Sof(C37A)=Sof(C30A)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C36A)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(C35)=Sof(C37)=Sof(C30)=Sof(C32)=Sof(C33)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=FVAR(1)
 Sof(C25A)=Sof(C27A)=Sof(C20A)=Sof(C21A)=Sof(C23A)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C25)=Sof(C27)=Sof(C20)=Sof(C21)=Sof(C23)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(2)
 Sof(C79A)=Sof(C74A)=Sof(C75A)=Sof(C76A)=Sof(C77A)=Sof(C80A)=Sof(H80D)=
 Sof(H80E)=Sof(H80F)=Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C82A)=
 Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=
 Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(3)
 Sof(C74)=Sof(C75)=Sof(C76)=Sof(C77)=Sof(C79)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C81)=Sof(H81A)=Sof(H81B)=
 Sof(H81C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=FVAR(3)
 Sof(C66A)=Sof(C70A)=Sof(C69A)=Sof(C68A)=Sof(C67A)=Sof(C73A)=Sof(H73D)=
 Sof(H73E)=Sof(H73F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(H1AC)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=1-FVAR(4)
 Sof(C70)=Sof(C69)=Sof(C68)=Sof(C67)=Sof(C66)=Sof(C71)=Sof(H71A)=Sof(H71B)=
 Sof(H71C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C72)=Sof(H72A)=Sof(H72B)=
 Sof(H72C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C73)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=FVAR(4)
 Sof(C92A)=Sof(C91A)=Sof(H91A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C94A)=
 Sof(H94A)=Sof(C93A)=Sof(H93A)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(5)
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(C93)=Sof(H93)=
 Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(5)
 Sof(C87A)=Sof(C89A)=Sof(H89A)=Sof(C90A)=Sof(H90A)=Sof(C84A)=Sof(H84A)=
 Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86A)=Sof(C88A)=Sof(H88D)=Sof(H88E)=
 Sof(H88F)=1-FVAR(6)
 Sof(C87)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90)=Sof(C84)=Sof(H84)=Sof(C85)=
 Sof(H85)=Sof(C86)=Sof(H86)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=FVAR(6)
5.a :
 C25(C27,C20,C21,C23,C26,C28,C29,C22,C24), C35(C37,C30,C32,C33,C36,C38,C31,C39,
 C34), C70(C69,C68,C67,C66,C71,C1,C72,C2,C73), C74(C75,C76,C77,C79,C83,C82,C81,
 C78,C80), C32A(C33A,C35A,C37A,C30A,C39A,C34A,C36A,C38A,C31A), C25A(C27A,C20A,
 C21A,C23A,C26A,C28A,C29A,C22A,C24A), C79A(C74A,C75A,C76A,C77A,C80A,C83A,C82A,
 C81A,C78A), C66A(C70A,C69A,C68A,C67A,C73A,C71A,C1A,C72A,C2A), C3(C4,C91,C92,
 C93,C94)
5.b Ternary CH refined with riding coordinates:
 C16(H16), C17(H17)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15), C18(H18),
 C19(H19), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C61(H61), C62(H62), C63(H63), C64(H64), C89(H89), C90(H90), C84(H84), C85(H85),
  C86(H86), C3(H3), C4(H4), C91(H91), C93(H93), C94(H94), C91A(H91A), C4A(H4A),
 C3A(H3A), C94A(H94A), C93A(H93A), C89A(H89A), C90A(H90A), C84A(H84A),
 C85A(H85A), C86A(H86A)
5.d Fitted hexagon refined as free rotating group:
 C87(C89,C90,C84,C85,C86), C92A(C91A,C4A,C3A,C94A,C93A), C87A(C89A,C90A,C84A,
 C85A,C86A)
5.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C38(H38A,
 H38B,H38C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C), C34(H34A,H34B,H34C),
 C53(H53A,H53B,H53C), C59(H59A,H59B,H59C), C71(H71A,H71B,H71C), C1(H1A,H1B,H1C),
  C72(H72A,H72B,H72C), C2(H2A,H2B,H2C), C73(H73A,H73B,H73C), C83(H83A,H83B,
 H83C), C82(H82A,H82B,H82C), C81(H81A,H81B,H81C), C78(H78A,H78B,H78C), C80(H80A,
 H80B,H80C), C88(H88A,H88B,H88C), C39A(H39D,H39E,H39F), C34A(H34D,H34E,H34F),
 C36A(H36D,H36E,H36F), C38A(H38D,H38E,H38F), C31A(H31D,H31E,H31F), C26A(H26D,
 H26E,H26F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C22A(H22D,H22E,H22F),
 C24A(H24D,H24E,H24F), C80A(H80D,H80E,H80F), C83A(H83D,H83E,H83F), C82A(H82D,
 H82E,H82F), C81A(H81D,H81E,H81F), C78A(H78D,H78E,H78F), C73A(H73D,H73E,H73F),
 C71A(H71D,H71E,H71F), C1A(H1AA,H1AB,H1AC), C72A(H72D,H72E,H72F), C2A(H2AA,H2AB,
 H2AC), C95(H95A,H95B,H95C), C95A(H95D,H95E,H95F), C88A(H88D,H88E,H88F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50948(2) 0.62630(2) 0.44525(2) 0.02550(7) Uani 1 1 d . . . . .
Yb2 Yb -0.11504(2) 0.45021(2) 0.21738(2) 0.02604(7) Uani 1 1 d . . . . .
Pd1 Pd 0.12331(3) 0.66603(2) 0.23790(3) 0.02742(11) Uani 1 1 d . . . . .
Pd2 Pd -0.08813(3) 0.61126(2) 0.30340(3) 0.02676(11) Uani 1 1 d . . . . .
N2 N 0.2390(3) 0.68963(15) 0.3271(3) 0.0282(11) Uani 1 1 d . . . . .
N3 N 0.1963(3) 0.61414(15) 0.2944(3) 0.0260(11) Uani 1 1 d . . . . .
N4 N 0.3618(3) 0.59768(15) 0.3727(3) 0.0265(11) Uani 1 1 d . . . . .
C5 C 0.3421(4) 0.56082(18) 0.3393(4) 0.0297(13) Uani 1 1 d . . . . .
H5 H 0.394812 0.543390 0.349651 0.036 Uiso 1 1 calc R U . . .
N6 N -0.0022(3) 0.49622(14) 0.2875(3) 0.0241(10) Uani 1 1 d . . . . .
N7 N -0.1972(3) 0.50874(16) 0.1938(3) 0.0284(11) Uani 1 1 d . . . . .
N8 N 0.0120(3) 0.56398(15) 0.3129(3) 0.0253(10) Uani 1 1 d . . . . .
N9 N -0.1798(3) 0.57246(15) 0.2282(3) 0.0260(11) Uani 1 1 d . . . . .
N10 N 0.0070(4) 0.64569(16) 0.3871(3) 0.0312(12) Uani 1 1 d . . . . .
N11 N 0.0188(3) 0.63956(16) 0.1451(3) 0.0300(11) Uani 1 1 d . . . . .
N12 N 0.3940(3) 0.67629(15) 0.4084(3) 0.0271(11) Uani 1 1 d . . . . .
C6 C 0.8486(8) 0.2066(3) 0.4197(7) 0.077(3) Uani 1 1 d . . . . .
H6 H 0.897179 0.190841 0.456720 0.092 Uiso 1 1 calc R U . . .
C7 C 0.7654(9) 0.2159(3) 0.4323(7) 0.073(3) Uani 1 1 d . . . . .
H7 H 0.755920 0.206861 0.479109 0.088 Uiso 1 1 calc R U . . .
C8 C 0.6957(7) 0.2382(3) 0.3779(8) 0.073(3) Uani 1 1 d . . . . .
H8 H 0.638420 0.244276 0.387838 0.088 Uiso 1 1 calc R U . . .
C9 C 0.7061(8) 0.2521(3) 0.3090(7) 0.075(3) Uani 1 1 d . . . . .
C10 C 0.6307(10) 0.2774(4) 0.2503(9) 0.119(5) Uani 1 1 d . . . . .
H10A H 0.627849 0.272024 0.195619 0.179 Uiso 1 1 calc R U . . .
H10B H 0.647796 0.304542 0.263378 0.179 Uiso 1 1 calc R U . . .
H10C H 0.567209 0.272175 0.253733 0.179 Uiso 1 1 calc R U . . .
C11 C 0.8594(8) 0.2208(3) 0.3511(7) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.916953 0.214982 0.341458 0.085 Uiso 1 1 calc R U . . .
C12 C 0.7914(9) 0.2427(3) 0.2977(7) 0.071(3) Uani 1 1 d . . . . .
H12 H 0.801682 0.251860 0.251367 0.086 Uiso 1 1 calc R U . . .
C13 C 0.3075(4) 0.66289(18) 0.3593(4) 0.0277(13) Uani 1 1 d . . . . .
C14 C 0.2862(4) 0.62193(18) 0.3414(4) 0.0269(13) Uani 1 1 d . . . . .
C15 C 0.2537(4) 0.54870(19) 0.2939(4) 0.0318(14) Uani 1 1 d . . . . .
H15 H 0.245417 0.524576 0.266989 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1670(4) 0.57348(17) 0.2854(3) 0.0254(12) Uani 1 1 d . . . . .
H16 H 0.117430 0.569701 0.230139 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1199(4) 0.56154(18) 0.3486(3) 0.0258(12) Uani 1 1 d . . . . .
H17 H 0.143379 0.579893 0.394993 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1481(4) 0.52167(18) 0.3801(4) 0.0272(13) Uani 1 1 d . . . . .
H18 H 0.207423 0.517428 0.423988 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0897(4) 0.49186(17) 0.3464(3) 0.0254(12) Uani 1 1 d . . . . .
H19 H 0.112166 0.466527 0.363676 0.031 Uiso 1 1 calc R U . . .
C25 C -0.2063(6) 0.4466(3) 0.3198(5) 0.0375(13) Uani 0.466(15) 1 d G U P A 1
C27 C -0.1070(6) 0.4397(2) 0.3655(6) 0.0353(13) Uani 0.466(15) 1 d G U P A 1
C20 C -0.0819(5) 0.4034(2) 0.3423(6) 0.0362(13) Uani 0.466(15) 1 d G U P A 1
C21 C -0.1658(5) 0.3879(2) 0.2823(5) 0.0384(13) Uani 0.466(15) 1 d G U P A 1
C23 C -0.2427(5) 0.4146(3) 0.2684(5) 0.0393(14) Uani 0.466(15) 1 d G U P A 1
C26 C -0.2633(9) 0.4818(4) 0.3250(8) 0.045(3) Uani 0.466(15) 1 d G U P A 1
H26A H -0.328682 0.480407 0.283671 0.067 Uiso 0.466(15) 1 calc R U P A 1
H26B H -0.230413 0.504988 0.316408 0.067 Uiso 0.466(15) 1 calc R U P A 1
H26C H -0.268009 0.483017 0.378331 0.067 Uiso 0.466(15) 1 calc R U P A 1
C28 C -0.0398(10) 0.4663(3) 0.4278(8) 0.049(3) Uani 0.466(15) 1 d G U P A 1
H28A H -0.066998 0.471766 0.469207 0.073 Uiso 0.466(15) 1 calc R U P A 1
H28B H -0.032630 0.490504 0.402096 0.073 Uiso 0.466(15) 1 calc R U P A 1
H28C H 0.023822 0.454032 0.452652 0.073 Uiso 0.466(15) 1 calc R U P A 1
C29 C 0.0166(7) 0.3847(4) 0.3756(9) 0.038(2) Uani 0.466(15) 1 d G U P A 1
H29A H 0.040805 0.380451 0.331953 0.057 Uiso 0.466(15) 1 calc R U P A 1
H29B H 0.011444 0.359881 0.400051 0.057 Uiso 0.466(15) 1 calc R U P A 1
H29C H 0.061634 0.401498 0.416406 0.057 Uiso 0.466(15) 1 calc R U P A 1
C22 C -0.1720(9) 0.3497(3) 0.2406(8) 0.039(2) Uani 0.466(15) 1 d G U P A 1
H22A H -0.232515 0.336658 0.236293 0.058 Uiso 0.466(15) 1 calc R U P A 1
H22B H -0.116574 0.333568 0.271741 0.058 Uiso 0.466(15) 1 calc R U P A 1
H22C H -0.171023 0.353926 0.186639 0.058 Uiso 0.466(15) 1 calc R U P A 1
C24 C -0.3450(7) 0.4097(4) 0.2094(8) 0.046(3) Uani 0.466(15) 1 d G U P A 1
H24A H -0.385179 0.431047 0.215510 0.069 Uiso 0.466(15) 1 calc R U P A 1
H24B H -0.371400 0.385226 0.219719 0.069 Uiso 0.466(15) 1 calc R U P A 1
H24C H -0.345030 0.409698 0.154471 0.069 Uiso 0.466(15) 1 calc R U P A 1
C35 C -0.1255(4) 0.40528(18) 0.0872(4) 0.040(2) Uani 0.556(8) 1 d G U P A 1
C37 C -0.1610(4) 0.4423(2) 0.0581(4) 0.039(2) Uani 0.556(8) 1 d G U P A 1
C30 C -0.0828(5) 0.46862(17) 0.0866(4) 0.042(2) Uani 0.556(8) 1 d G U P A 1
C32 C 0.0011(4) 0.44782(19) 0.1333(4) 0.041(2) Uani 0.556(8) 1 d G U P A 1
C33 C -0.0253(4) 0.40864(18) 0.1336(4) 0.041(2) Uani 0.556(8) 1 d G U P A 1
C36 C -0.1839(7) 0.3687(3) 0.0715(6) 0.069(4) Uani 0.556(8) 1 d G U P A 1
H36A H -0.216557 0.365041 0.013370 0.103 Uiso 0.556(8) 1 calc R U P A 1
H36B H -0.232588 0.370364 0.096705 0.103 Uiso 0.556(8) 1 calc R U P A 1
H36C H -0.140728 0.346780 0.094261 0.103 Uiso 0.556(8) 1 calc R U P A 1
C38 C -0.2639(6) 0.4521(3) 0.0061(5) 0.058(4) Uani 0.556(8) 1 d G U P A 1
H38A H -0.299135 0.460621 0.040159 0.087 Uiso 0.556(8) 1 calc R U P A 1
H38B H -0.295643 0.429236 -0.024450 0.087 Uiso 0.556(8) 1 calc R U P A 1
H38C H -0.263836 0.472810 -0.031218 0.087 Uiso 0.556(8) 1 calc R U P A 1
C31 C -0.0879(8) 0.5113(2) 0.0701(6) 0.062(4) Uani 0.556(8) 1 d G U P A 1
H31A H -0.112127 0.524519 0.107517 0.093 Uiso 0.556(8) 1 calc R U P A 1
H31B H -0.131980 0.516096 0.014703 0.093 Uiso 0.556(8) 1 calc R U P A 1
H31C H -0.023013 0.520924 0.077388 0.093 Uiso 0.556(8) 1 calc R U P A 1
C39 C 0.1008(6) 0.4644(3) 0.1751(6) 0.058(4) Uani 0.556(8) 1 d G U P A 1
H39A H 0.149203 0.447454 0.166665 0.087 Uiso 0.556(8) 1 calc R U P A 1
H39B H 0.113867 0.466628 0.232819 0.087 Uiso 0.556(8) 1 calc R U P A 1
H39C H 0.104267 0.490011 0.152980 0.087 Uiso 0.556(8) 1 calc R U P A 1
C34 C 0.0414(7) 0.3763(3) 0.1759(6) 0.054(4) Uani 0.556(8) 1 d G U P A 1
H34A H 0.097312 0.375688 0.158894 0.082 Uiso 0.556(8) 1 calc R U P A 1
H34B H 0.006430 0.351725 0.162262 0.082 Uiso 0.556(8) 1 calc R U P A 1
H34C H 0.064027 0.380332 0.234235 0.082 Uiso 0.556(8) 1 calc R U P A 1
C40 C -0.1393(4) 0.53804(18) 0.2329(3) 0.0234(12) Uani 1 1 d . . . . .
C41 C -0.0343(4) 0.53275(18) 0.2805(3) 0.0237(12) Uani 1 1 d . . . . .
C42 C -0.2766(4) 0.56621(19) 0.1798(3) 0.0278(13) Uani 1 1 d . . . . .
C43 C -0.3566(4) 0.5912(2) 0.1531(4) 0.0383(16) Uani 1 1 d . . . . .
H43 H -0.350257 0.617828 0.166625 0.046 Uiso 1 1 calc R U . . .
C44 C -0.4448(5) 0.5755(2) 0.1062(4) 0.0407(17) Uani 1 1 d . . . . .
H44 H -0.500220 0.591791 0.086232 0.049 Uiso 1 1 calc R U . . .
C45 C -0.4545(5) 0.5364(2) 0.0874(4) 0.0402(17) Uani 1 1 d . . . . .
H45 H -0.517080 0.526598 0.056588 0.048 Uiso 1 1 calc R U . . .
C46 C -0.3773(4) 0.5114(2) 0.1118(4) 0.0365(15) Uani 1 1 d . . . . .
H46 H -0.384709 0.484808 0.097844 0.044 Uiso 1 1 calc R U . . .
C47 C -0.2862(4) 0.52715(19) 0.1587(4) 0.0280(13) Uani 1 1 d . . . . .
C48 C 0.0574(5) 0.6300(2) 0.4601(4) 0.0347(15) Uani 1 1 d . . . . .
H48 H 0.047536 0.603621 0.469142 0.042 Uiso 1 1 calc R U . . .
C49 C 0.1230(5) 0.6514(2) 0.5218(4) 0.0436(18) Uani 1 1 d . . . . .
H49 H 0.157087 0.639868 0.572625 0.052 Uiso 1 1 calc R U . . .
C50 C 0.1381(6) 0.6898(2) 0.5083(5) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.182541 0.704966 0.549714 0.059 Uiso 1 1 calc R U . . .
C51 C 0.0872(6) 0.7056(2) 0.4334(5) 0.0486(19) Uani 1 1 d . . . . .
H51 H 0.096992 0.731765 0.422443 0.058 Uiso 1 1 calc R U . . .
C52 C 0.0221(5) 0.6828(2) 0.3749(4) 0.0387(16) Uani 1 1 d . . . . .
H52 H -0.013300 0.693867 0.323894 0.046 Uiso 1 1 calc R U . . .
C53 C -0.1937(5) 0.6508(2) 0.2887(5) 0.0447(18) Uani 1 1 d . . . . .
H53A H -0.217850 0.660126 0.233048 0.067 Uiso 1 1 calc R U . . .
H53B H -0.167238 0.672505 0.325404 0.067 Uiso 1 1 calc R U . . .
H53C H -0.247079 0.638978 0.300622 0.067 Uiso 1 1 calc R U . . .
C54 C 0.0451(5) 0.6175(2) 0.0946(4) 0.0365(15) Uani 1 1 d . . . . .
H54 H 0.112275 0.614240 0.104653 0.044 Uiso 1 1 calc R U . . .
C55 C -0.0214(6) 0.5997(2) 0.0293(4) 0.0447(18) Uani 1 1 d . . . . .
H55 H -0.000367 0.584378 -0.005416 0.054 Uiso 1 1 calc R U . . .
C56 C -0.1194(5) 0.6041(2) 0.0142(4) 0.0437(18) Uani 1 1 d . . . . .
H56 H -0.166832 0.592220 -0.031204 0.052 Uiso 1 1 calc R U . . .
C57 C -0.1463(5) 0.6262(2) 0.0670(4) 0.0413(17) Uani 1 1 d . . . . .
H57 H -0.213040 0.629213 0.058927 0.050 Uiso 1 1 calc R U . . .
C58 C -0.0770(4) 0.6438(2) 0.1306(4) 0.0345(15) Uani 1 1 d . . . . .
H58 H -0.096597 0.659473 0.165713 0.041 Uiso 1 1 calc R U . . .
C59 C 0.0687(5) 0.7177(2) 0.1881(4) 0.0417(17) Uani 1 1 d . . . . .
H59A H 0.023663 0.713773 0.132695 0.063 Uiso 1 1 calc R U . . .
H59B H 0.121966 0.734525 0.188148 0.063 Uiso 1 1 calc R U . . .
H59C H 0.034169 0.729781 0.219567 0.063 Uiso 1 1 calc R U . . .
C60 C 0.2832(4) 0.72401(18) 0.3582(4) 0.0291(13) Uani 1 1 d . . . . .
C61 C 0.2486(5) 0.76205(19) 0.3483(4) 0.0362(15) Uani 1 1 d . . . . .
H61 H 0.183499 0.767787 0.315006 0.043 Uiso 1 1 calc R U . . .
C62 C 0.3122(5) 0.7909(2) 0.3883(4) 0.0395(16) Uani 1 1 d . . . . .
H62 H 0.290608 0.816883 0.381503 0.047 Uiso 1 1 calc R U . . .
C63 C 0.4078(5) 0.7827(2) 0.4389(4) 0.0384(16) Uani 1 1 d . . . . .
H63 H 0.449492 0.803131 0.466332 0.046 Uiso 1 1 calc R U . . .
C64 C 0.4419(5) 0.7455(2) 0.4493(4) 0.0355(15) Uani 1 1 d . . . . .
H64 H 0.506986 0.740126 0.483224 0.043 Uiso 1 1 calc R U . . .
C65 C 0.3792(5) 0.71570(18) 0.4089(4) 0.0288(13) Uani 1 1 d . . . . .
C70 C 0.5479(4) 0.64638(15) 0.5962(3) 0.042(2) Uani 0.648(6) 1 d G U P B 1
C69 C 0.6263(3) 0.62242(16) 0.5989(3) 0.041(2) Uani 0.648(6) 1 d G U P B 1
C68 C 0.5900(4) 0.58467(15) 0.5773(3) 0.036(2) Uani 0.648(6) 1 d G U P B 1
C67 C 0.4891(4) 0.58531(15) 0.5614(3) 0.037(2) Uani 0.648(6) 1 d G U P B 1
C66 C 0.4631(3) 0.62344(16) 0.5731(3) 0.041(2) Uani 0.648(6) 1 d G U P B 1
C71 C 0.5536(6) 0.6888(2) 0.6147(5) 0.072(4) Uani 0.648(6) 1 d G U P B 1
H71A H 0.543317 0.703465 0.565342 0.108 Uiso 0.648(6) 1 calc R U P B 1
H71B H 0.617818 0.694878 0.654645 0.108 Uiso 0.648(6) 1 calc R U P B 1
H71C H 0.503521 0.695646 0.636141 0.108 Uiso 0.648(6) 1 calc R U P B 1
C1 C 0.7300(5) 0.6349(2) 0.6207(5) 0.080(4) Uani 0.648(6) 1 d G U P B 1
H1A H 0.771578 0.612059 0.628493 0.120 Uiso 0.648(6) 1 calc R U P B 1
H1B H 0.750296 0.649935 0.670560 0.120 Uiso 0.648(6) 1 calc R U P B 1
H1C H 0.735885 0.650730 0.577252 0.120 Uiso 0.648(6) 1 calc R U P B 1
C72 C 0.6483(6) 0.5500(2) 0.5724(5) 0.065(4) Uani 0.648(6) 1 d G U P B 1
H72A H 0.636258 0.544210 0.515793 0.097 Uiso 0.648(6) 1 calc R U P B 1
H72B H 0.629222 0.527854 0.597316 0.097 Uiso 0.648(6) 1 calc R U P B 1
H72C H 0.717527 0.555340 0.600717 0.097 Uiso 0.648(6) 1 calc R U P B 1
C2 C 0.4214(6) 0.5514(2) 0.5365(5) 0.069(4) Uani 0.648(6) 1 d G U P B 1
H2A H 0.355921 0.559527 0.531227 0.104 Uiso 0.648(6) 1 calc R U P B 1
H2B H 0.443957 0.531116 0.577317 0.104 Uiso 0.648(6) 1 calc R U P B 1
H2C H 0.420276 0.541542 0.484748 0.104 Uiso 0.648(6) 1 calc R U P B 1
C73 C 0.3629(5) 0.6372(2) 0.5627(5) 0.065(3) Uani 0.648(6) 1 d G U P B 1
H73A H 0.360401 0.665385 0.558144 0.098 Uiso 0.648(6) 1 calc R U P B 1
H73B H 0.347412 0.629362 0.609341 0.098 Uiso 0.648(6) 1 calc R U P B 1
H73C H 0.315649 0.625866 0.513756 0.098 Uiso 0.648(6) 1 calc R U P B 1
C74 C 0.5307(4) 0.63140(18) 0.3063(4) 0.0418(12) Uani 0.545(7) 1 d G U P B 1
C75 C 0.5892(4) 0.66095(17) 0.3552(4) 0.0432(12) Uani 0.545(7) 1 d G U P B 1
C76 C 0.6693(4) 0.64328(19) 0.4157(4) 0.0438(13) Uani 0.545(7) 1 d G U P B 1
C77 C 0.6603(4) 0.60281(19) 0.4041(4) 0.0437(13) Uani 0.545(7) 1 d G U P B 1
C79 C 0.5746(4) 0.59547(17) 0.3365(4) 0.0404(12) Uani 0.545(7) 1 d G U P B 1
C83 C 0.4381(6) 0.6372(3) 0.2347(6) 0.044(2) Uani 0.545(7) 1 d G U P B 1
H83A H 0.404850 0.612348 0.218806 0.066 Uiso 0.545(7) 1 calc R U P B 1
H83B H 0.453380 0.647724 0.189772 0.066 Uiso 0.545(7) 1 calc R U P B 1
H83C H 0.395797 0.655146 0.248858 0.066 Uiso 0.545(7) 1 calc R U P B 1
C82 C 0.5696(7) 0.7036(2) 0.3448(6) 0.051(2) Uani 0.545(7) 1 d G U P B 1
H82A H 0.514376 0.708298 0.294644 0.076 Uiso 0.545(7) 1 calc R U P B 1
H82B H 0.627173 0.716838 0.342535 0.076 Uiso 0.545(7) 1 calc R U P B 1
H82C H 0.554628 0.713542 0.390310 0.076 Uiso 0.545(7) 1 calc R U P B 1
C81 C 0.7497(6) 0.6639(3) 0.4808(6) 0.054(2) Uani 0.545(7) 1 d G U P B 1
H81A H 0.722408 0.678715 0.514225 0.081 Uiso 0.545(7) 1 calc R U P B 1
H81B H 0.783129 0.681325 0.456341 0.081 Uiso 0.545(7) 1 calc R U P B 1
H81C H 0.796078 0.644897 0.514383 0.081 Uiso 0.545(7) 1 calc R U P B 1
C78 C 0.7295(6) 0.5728(3) 0.4548(6) 0.054(2) Uani 0.545(7) 1 d G U P B 1
H78A H 0.780986 0.568223 0.433538 0.082 Uiso 0.545(7) 1 calc R U P B 1
H78B H 0.694253 0.548735 0.453389 0.082 Uiso 0.545(7) 1 calc R U P B 1
H78C H 0.758380 0.581977 0.510473 0.082 Uiso 0.545(7) 1 calc R U P B 1
C80 C 0.5369(7) 0.5564(2) 0.3027(6) 0.048(2) Uani 0.545(7) 1 d G U P B 1
H80A H 0.469969 0.558803 0.264463 0.073 Uiso 0.545(7) 1 calc R U P B 1
H80B H 0.538554 0.539062 0.346599 0.073 Uiso 0.545(7) 1 calc R U P B 1
H80C H 0.577722 0.545766 0.275065 0.073 Uiso 0.545(7) 1 calc R U P B 1
C87 C 0.3929(16) 0.4371(6) 0.1689(12) 0.075(3) Uani 0.50(3) 1 d G U P C 1
C89 C 0.3886(14) 0.4065(7) 0.2178(9) 0.074(3) Uani 0.50(3) 1 d G U P C 1
H89 H 0.386080 0.411350 0.269394 0.089 Uiso 0.50(3) 1 calc R U P C 1
C90 C 0.3881(17) 0.3688(6) 0.1913(10) 0.075(3) Uani 0.50(3) 1 d G U P C 1
H90 H 0.385136 0.347853 0.224769 0.090 Uiso 0.50(3) 1 calc R U P C 1
C84 C 0.3918(16) 0.3616(6) 0.1159(11) 0.074(3) Uani 0.50(3) 1 d G U P C 1
H84 H 0.391390 0.335835 0.097764 0.089 Uiso 0.50(3) 1 calc R U P C 1
C85 C 0.3960(14) 0.3922(7) 0.0669(9) 0.072(3) Uani 0.50(3) 1 d G U P C 1
H85 H 0.398589 0.387314 0.015383 0.087 Uiso 0.50(3) 1 calc R U P C 1
C86 C 0.3966(17) 0.4299(6) 0.0935(12) 0.073(3) Uani 0.50(3) 1 d G U P C 1
H86 H 0.399534 0.450812 0.060006 0.088 Uiso 0.50(3) 1 calc R U P C 1
C88 C 0.4023(18) 0.4722(8) 0.2055(17) 0.079(4) Uani 0.50(3) 1 d . U P C 1
H88A H 0.470897 0.477080 0.237391 0.119 Uiso 0.50(3) 1 calc R U P C 1
H88B H 0.364851 0.472505 0.240844 0.119 Uiso 0.50(3) 1 calc R U P C 1
H88C H 0.377846 0.492366 0.164480 0.119 Uiso 0.50(3) 1 calc R U P C 1
C32A C 0.0095(5) 0.4371(2) 0.1472(5) 0.040(2) Uani 0.444(8) 1 d G U P A 2
C33A C -0.0539(6) 0.4052(2) 0.1290(5) 0.041(2) Uani 0.444(8) 1 d G U P A 2
C35A C -0.1463(6) 0.4180(3) 0.0780(5) 0.041(2) Uani 0.444(8) 1 d G U P A 2
C37A C -0.1400(5) 0.4578(2) 0.0648(5) 0.040(2) Uani 0.444(8) 1 d G U P A 2
C30A C -0.0437(6) 0.4696(2) 0.1076(5) 0.037(2) Uani 0.444(8) 1 d G U P A 2
C39A C 0.1150(7) 0.4365(4) 0.1995(8) 0.056(4) Uani 0.444(8) 1 d G U P A 2
H39D H 0.124482 0.450049 0.250024 0.084 Uiso 0.444(8) 1 calc R U P A 2
H39E H 0.152684 0.449336 0.171604 0.084 Uiso 0.444(8) 1 calc R U P A 2
H39F H 0.136915 0.409736 0.211224 0.084 Uiso 0.444(8) 1 calc R U P A 2
C34A C -0.0276(10) 0.3648(3) 0.1586(8) 0.083(6) Uani 0.444(8) 1 d G U P A 2
H34D H 0.032817 0.357329 0.151757 0.124 Uiso 0.444(8) 1 calc R U P A 2
H34E H -0.079826 0.347215 0.127594 0.124 Uiso 0.444(8) 1 calc R U P A 2
H34F H -0.018745 0.363322 0.215639 0.124 Uiso 0.444(8) 1 calc R U P A 2
C36A C -0.2356(9) 0.3936(4) 0.0440(8) 0.071(5) Uani 0.444(8) 1 d G U P A 2
H36D H -0.217838 0.368218 0.029253 0.106 Uiso 0.444(8) 1 calc R U P A 2
H36E H -0.281797 0.406087 -0.003892 0.106 Uiso 0.444(8) 1 calc R U P A 2
H36F H -0.265459 0.390357 0.084387 0.106 Uiso 0.444(8) 1 calc R U P A 2
C38A C -0.2214(8) 0.4831(4) 0.0142(7) 0.069(5) Uani 0.444(8) 1 d G U P A 2
H38D H -0.272520 0.483618 0.036961 0.104 Uiso 0.444(8) 1 calc R U P A 2
H38E H -0.248059 0.472897 -0.040763 0.104 Uiso 0.444(8) 1 calc R U P A 2
H38F H -0.197064 0.509284 0.013307 0.104 Uiso 0.444(8) 1 calc R U P A 2
C31A C -0.0048(9) 0.5096(3) 0.1103(8) 0.057(4) Uani 0.444(8) 1 d G U P A 2
H31D H -0.038458 0.527011 0.134693 0.086 Uiso 0.444(8) 1 calc R U P A 2
H31E H -0.015244 0.518279 0.055533 0.086 Uiso 0.444(8) 1 calc R U P A 2
H31F H 0.064927 0.509742 0.142546 0.086 Uiso 0.444(8) 1 calc R U P A 2
C25A C -0.2235(5) 0.4389(2) 0.3078(5) 0.0376(13) Uani 0.534(15) 1 d G U P A 2
C27A C -0.1250(5) 0.4386(2) 0.3607(5) 0.0363(13) Uani 0.534(15) 1 d G U P A 2
C20A C -0.0802(4) 0.4053(2) 0.3434(5) 0.0358(12) Uani 0.534(15) 1 d G U P A 2
C21A C -0.1511(5) 0.3851(2) 0.2798(5) 0.0364(13) Uani 0.534(15) 1 d G U P A 2
C23A C -0.2396(4) 0.4058(2) 0.2578(5) 0.0387(13) Uani 0.534(15) 1 d G U P A 2
C26A C -0.2980(8) 0.4689(3) 0.3052(7) 0.042(2) Uani 0.534(15) 1 d G U P A 2
H26D H -0.328810 0.478538 0.250084 0.063 Uiso 0.534(15) 1 calc R U P A 2
H26E H -0.266179 0.490344 0.340992 0.063 Uiso 0.534(15) 1 calc R U P A 2
H26F H -0.347355 0.457497 0.322964 0.063 Uiso 0.534(15) 1 calc R U P A 2
C28A C -0.0764(8) 0.4683(3) 0.4243(7) 0.034(2) Uani 0.534(15) 1 d G U P A 2
H28D H -0.009028 0.460586 0.454138 0.051 Uiso 0.534(15) 1 calc R U P A 2
H28E H -0.111245 0.470281 0.461444 0.051 Uiso 0.534(15) 1 calc R U P A 2
H28F H -0.077292 0.493341 0.398622 0.051 Uiso 0.534(15) 1 calc R U P A 2
C29A C 0.0243(7) 0.3936(4) 0.3853(8) 0.042(2) Uani 0.534(15) 1 d G U P A 2
H29D H 0.060264 0.398436 0.349775 0.063 Uiso 0.534(15) 1 calc R U P A 2
H29E H 0.027490 0.366059 0.398516 0.063 Uiso 0.534(15) 1 calc R U P A 2
H29F H 0.053122 0.408591 0.434890 0.063 Uiso 0.534(15) 1 calc R U P A 2
C22A C -0.1351(9) 0.3481(3) 0.2421(7) 0.056(3) Uani 0.534(15) 1 d G U P A 2
H22D H -0.179505 0.347025 0.185860 0.084 Uiso 0.534(15) 1 calc R U P A 2
H22E H -0.147397 0.326086 0.271533 0.084 Uiso 0.534(15) 1 calc R U P A 2
H22F H -0.067862 0.347070 0.244526 0.084 Uiso 0.534(15) 1 calc R U P A 2
C24A C -0.3342(7) 0.3947(4) 0.1927(7) 0.046(3) Uani 0.534(15) 1 d G U P A 2
H24D H -0.322521 0.374222 0.159357 0.068 Uiso 0.534(15) 1 calc R U P A 2
H24E H -0.362112 0.417190 0.159042 0.068 Uiso 0.534(15) 1 calc R U P A 2
H24F H -0.379498 0.385318 0.217207 0.068 Uiso 0.534(15) 1 calc R U P A 2
C79A C 0.5785(5) 0.5988(2) 0.3335(5) 0.0421(13) Uani 0.455(7) 1 d G U P B 2
C74A C 0.5117(5) 0.6280(2) 0.2945(5) 0.0411(13) Uani 0.455(7) 1 d G U P B 2
C75A C 0.5499(6) 0.6635(2) 0.3304(5) 0.0431(13) Uani 0.455(7) 1 d G U P B 2
C76A C 0.6405(5) 0.6563(2) 0.3917(5) 0.0443(13) Uani 0.455(7) 1 d G U P B 2
C77A C 0.6582(5) 0.6163(2) 0.3936(5) 0.0444(13) Uani 0.455(7) 1 d G U P B 2
C80A C 0.5670(7) 0.5566(3) 0.3145(7) 0.0360(19) Uani 0.455(7) 1 d G U P B 2
H80D H 0.501607 0.551736 0.275218 0.054 Uiso 0.455(7) 1 calc R U P B 2
H80E H 0.576419 0.542068 0.363846 0.054 Uiso 0.455(7) 1 calc R U P B 2
H80F H 0.615268 0.548533 0.292056 0.054 Uiso 0.455(7) 1 calc R U P B 2
C83A C 0.4165(7) 0.6222(3) 0.2267(7) 0.048(2) Uani 0.455(7) 1 d G U P B 2
H83D H 0.364258 0.633381 0.241214 0.072 Uiso 0.455(7) 1 calc R U P B 2
H83E H 0.404707 0.594609 0.216183 0.072 Uiso 0.455(7) 1 calc R U P B 2
H83F H 0.418291 0.635012 0.178268 0.072 Uiso 0.455(7) 1 calc R U P B 2
C82A C 0.5027(8) 0.7021(3) 0.3075(7) 0.055(3) Uani 0.455(7) 1 d G U P B 2
H82D H 0.439471 0.699015 0.263906 0.083 Uiso 0.455(7) 1 calc R U P B 2
H82E H 0.544105 0.718841 0.289492 0.083 Uiso 0.455(7) 1 calc R U P B 2
H82F H 0.493491 0.713786 0.354266 0.083 Uiso 0.455(7) 1 calc R U P B 2
C81A C 0.7064(8) 0.6859(3) 0.4453(7) 0.052(2) Uani 0.455(7) 1 d G U P B 2
H81D H 0.680807 0.693877 0.486368 0.079 Uiso 0.455(7) 1 calc R U P B 2
H81E H 0.710318 0.708283 0.413233 0.079 Uiso 0.455(7) 1 calc R U P B 2
H81F H 0.771363 0.674800 0.471565 0.079 Uiso 0.455(7) 1 calc R U P B 2
C78A C 0.7461(7) 0.5960(3) 0.4496(7) 0.049(2) Uani 0.455(7) 1 d G U P B 2
H78D H 0.804684 0.608104 0.446838 0.073 Uiso 0.455(7) 1 calc R U P B 2
H78E H 0.744129 0.568817 0.433928 0.073 Uiso 0.455(7) 1 calc R U P B 2
H78F H 0.747228 0.597722 0.504710 0.073 Uiso 0.455(7) 1 calc R U P B 2
C66A C 0.4488(6) 0.6056(3) 0.5633(5) 0.039(3) Uani 0.352(6) 1 d G U P B 2
C70A C 0.4858(7) 0.6429(3) 0.5848(5) 0.040(3) Uani 0.352(6) 1 d G U P B 2
C69A C 0.5869(7) 0.6414(3) 0.6055(6) 0.040(3) Uani 0.352(6) 1 d G U P B 2
C68A C 0.6123(7) 0.6031(3) 0.5968(6) 0.042(3) Uani 0.352(6) 1 d G U P B 2
C67A C 0.5269(7) 0.5810(3) 0.5707(6) 0.040(3) Uani 0.352(6) 1 d G U P B 2
C73A C 0.3446(9) 0.5940(4) 0.5371(9) 0.059(5) Uani 0.352(6) 1 d G U P B 2
H73D H 0.339906 0.565858 0.537455 0.088 Uiso 0.352(6) 1 calc R U P B 2
H73E H 0.309362 0.603685 0.482583 0.088 Uiso 0.352(6) 1 calc R U P B 2
H73F H 0.316188 0.604995 0.574109 0.088 Uiso 0.352(6) 1 calc R U P B 2
C71A C 0.4280(10) 0.6780(4) 0.5855(9) 0.062(5) Uani 0.352(6) 1 d G U P B 2
H71D H 0.366036 0.677177 0.539779 0.092 Uiso 0.352(6) 1 calc R U P B 2
H71E H 0.464284 0.701056 0.581346 0.092 Uiso 0.352(6) 1 calc R U P B 2
H71F H 0.415655 0.678948 0.635795 0.092 Uiso 0.352(6) 1 calc R U P B 2
C1A C 0.6553(10) 0.6746(4) 0.6322(9) 0.065(5) Uani 0.352(6) 1 d G U P B 2
H1AA H 0.682449 0.675530 0.691102 0.097 Uiso 0.352(6) 1 calc R U P B 2
H1AB H 0.620393 0.698598 0.611185 0.097 Uiso 0.352(6) 1 calc R U P B 2
H1AC H 0.707963 0.671366 0.611739 0.097 Uiso 0.352(6) 1 calc R U P B 2
C72A C 0.7124(10) 0.5885(4) 0.6126(10) 0.075(5) Uani 0.352(6) 1 d G U P B 2
H72D H 0.719828 0.562849 0.637238 0.112 Uiso 0.352(6) 1 calc R U P B 2
H72E H 0.759897 0.606166 0.649140 0.112 Uiso 0.352(6) 1 calc R U P B 2
H72F H 0.723300 0.586816 0.561726 0.112 Uiso 0.352(6) 1 calc R U P B 2
C2A C 0.5204(11) 0.5387(4) 0.5538(10) 0.067(5) Uani 0.352(6) 1 d G U P B 2
H2AA H 0.471221 0.527251 0.571818 0.101 Uiso 0.352(6) 1 calc R U P B 2
H2AB H 0.583494 0.526675 0.582721 0.101 Uiso 0.352(6) 1 calc R U P B 2
H2AC H 0.502128 0.534480 0.495904 0.101 Uiso 0.352(6) 1 calc R U P B 2
C3 C 0.1585(16) 0.2593(5) 0.3220(12) 0.079(6) Uani 0.407(17) 1 d G . P D 1
H3 H 0.165611 0.266458 0.273043 0.095 Uiso 0.407(17) 1 calc R U P D 1
C4 C 0.2110(17) 0.2292(6) 0.3663(14) 0.092(10) Uani 0.407(17) 1 d G . P D 1
H4 H 0.254554 0.215365 0.348132 0.111 Uiso 0.407(17) 1 calc R U P D 1
C91 C 0.2009(15) 0.2189(6) 0.4369(13) 0.089(8) Uani 0.407(17) 1 d G . P D 1
H91 H 0.237421 0.198030 0.467660 0.107 Uiso 0.407(17) 1 calc R U P D 1
C92 C 0.1381(13) 0.2388(6) 0.4631(11) 0.065(5) Uani 0.407(17) 1 d G . P D 1
C93 C 0.0856(14) 0.2689(6) 0.4188(11) 0.057(5) Uani 0.407(17) 1 d G . P D 1
H93 H 0.042037 0.282734 0.436994 0.069 Uiso 0.407(17) 1 calc R U P D 1
C94 C 0.0958(14) 0.2792(5) 0.3482(11) 0.070(6) Uani 0.407(17) 1 d G . P D 1
H94 H 0.059329 0.300098 0.317467 0.084 Uiso 0.407(17) 1 calc R U P D 1
C95 C 0.127(3) 0.2313(12) 0.546(2) 0.116(12) Uani 0.407(17) 1 d . . P D 1
H95A H 0.144673 0.204605 0.562165 0.175 Uiso 0.407(17) 1 calc R U P D 1
H95B H 0.059355 0.235880 0.539936 0.175 Uiso 0.407(17) 1 calc R U P D 1
H95C H 0.169606 0.248876 0.586149 0.175 Uiso 0.407(17) 1 calc R U P D 1
C92A C 0.1232(11) 0.2608(4) 0.3613(10) 0.095(5) Uani 0.593(17) 1 d G . P D 2
C91A C 0.0846(12) 0.2641(5) 0.4212(12) 0.105(7) Uani 0.593(17) 1 d G . P D 2
H91A H 0.031490 0.281022 0.414113 0.126 Uiso 0.593(17) 1 calc R U P D 2
C4A C 0.1235(14) 0.2427(6) 0.4916(11) 0.116(7) Uani 0.593(17) 1 d G . P D 2
H4A H 0.097096 0.244980 0.532559 0.139 Uiso 0.593(17) 1 calc R U P D 2
C3A C 0.2012(14) 0.2180(5) 0.5020(10) 0.135(8) Uani 0.593(17) 1 d G . P D 2
H3A H 0.227820 0.203393 0.550127 0.162 Uiso 0.593(17) 1 calc R U P D 2
C94A C 0.2399(12) 0.2147(6) 0.4421(12) 0.136(9) Uani 0.593(17) 1 d G . P D 2
H94A H 0.292938 0.197847 0.449247 0.163 Uiso 0.593(17) 1 calc R U P D 2
C93A C 0.2009(13) 0.2361(6) 0.3718(11) 0.114(8) Uani 0.593(17) 1 d G . P D 2
H93A H 0.227334 0.233888 0.330800 0.137 Uiso 0.593(17) 1 calc R U P D 2
C95A C 0.0872(16) 0.2837(7) 0.2953(17) 0.116(7) Uani 0.593(17) 1 d . . P D 2
H95D H 0.016075 0.283150 0.275350 0.174 Uiso 0.593(17) 1 calc R U P D 2
H95E H 0.109597 0.274273 0.253328 0.174 Uiso 0.593(17) 1 calc R U P D 2
H95F H 0.109873 0.310222 0.309624 0.174 Uiso 0.593(17) 1 calc R U P D 2
C87A C 0.3936(16) 0.4275(6) 0.1614(12) 0.074(3) Uani 0.50(3) 1 d G U P C 2
C89A C 0.4104(14) 0.3982(7) 0.2180(9) 0.073(3) Uani 0.50(3) 1 d G U P C 2
H89A H 0.411227 0.403736 0.270345 0.088 Uiso 0.50(3) 1 calc R U P C 2
C90A C 0.4261(17) 0.3607(7) 0.1980(10) 0.075(3) Uani 0.50(3) 1 d G U P C 2
H90A H 0.437586 0.340626 0.236637 0.090 Uiso 0.50(3) 1 calc R U P C 2
C84A C 0.4249(16) 0.3525(6) 0.1214(11) 0.075(3) Uani 0.50(3) 1 d G U P C 2
H84A H 0.435589 0.326884 0.107705 0.090 Uiso 0.50(3) 1 calc R U P C 2
C85A C 0.4080(15) 0.3818(7) 0.0648(9) 0.074(3) Uani 0.50(3) 1 d G U P C 2
H85A H 0.407233 0.376252 0.012479 0.089 Uiso 0.50(3) 1 calc R U P C 2
C86A C 0.3924(17) 0.4193(7) 0.0848(11) 0.073(3) Uani 0.50(3) 1 d G U P C 2
H86A H 0.380874 0.439362 0.046186 0.088 Uiso 0.50(3) 1 calc R U P C 2
C88A C 0.376(2) 0.4711(9) 0.1731(18) 0.087(4) Uani 0.50(3) 1 d . U P C 2
H88D H 0.432580 0.486072 0.174581 0.130 Uiso 0.50(3) 1 calc R U P C 2
H88E H 0.365199 0.474553 0.223708 0.130 Uiso 0.50(3) 1 calc R U P C 2
H88F H 0.318434 0.479955 0.128154 0.130 Uiso 0.50(3) 1 calc R U P C 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 N4 2.317(5) . ?
Yb1 N12 2.353(5) . ?
Yb1 C13 3.090(6) . ?
Yb1 C14 3.146(5) . ?
Yb1 C70 2.636(5) . ?
Yb1 C69 2.657(5) . ?
Yb1 C68 2.648(5) . ?
Yb1 C67 2.621(5) . ?
Yb1 C66 2.614(5) . ?
Yb1 C74 2.617(7) . ?
Yb1 C75 2.609(6) . ?
Yb1 C76 2.669(6) . ?
Yb1 C77 2.716(7) . ?
Yb1 C79 2.684(8) . ?
Yb1 C79A 2.723(8) . ?
Yb1 C74A 2.703(9) . ?
Yb1 C75A 2.668(8) . ?
Yb1 C76A 2.666(7) . ?
Yb1 C77A 2.701(7) . ?
Yb1 C66A 2.673(10) . ?
Yb1 C70A 2.701(9) . ?
Yb1 C69A 2.716(9) . ?
Yb1 C68A 2.697(10) . ?
Yb1 C67A 2.671(10) . ?
Yb2 N6 2.318(5) . ?
Yb2 N7 2.324(5) . ?
Yb2 C25 2.643(9) . ?
Yb2 C27 2.628(10) . ?
Yb2 C20 2.655(10) . ?
Yb2 C21 2.687(9) . ?
Yb2 C23 2.679(8) . ?
Yb2 C35 2.755(6) . ?
Yb2 C37 2.684(6) . ?
Yb2 C30 2.627(6) . ?
Yb2 C32 2.665(6) . ?
Yb2 C33 2.743(6) . ?
Yb2 C40 3.091(6) . ?
Yb2 C41 3.148(6) . ?
Yb2 C32A 2.619(8) . ?
Yb2 C33A 2.606(9) . ?
Yb2 C35A 2.609(9) . ?
Yb2 C37A 2.624(8) . ?
Yb2 C30A 2.630(8) . ?
Yb2 C25A 2.689(7) . ?
Yb2 C27A 2.647(8) . ?
Yb2 C20A 2.627(9) . ?
Yb2 C21A 2.657(8) . ?
Yb2 C23A 2.695(7) . ?
Pd1 N2 2.035(5) . ?
Pd1 N3 2.151(5) . ?
Pd1 N11 2.027(5) . ?
Pd1 C59 2.032(6) . ?
Pd2 N8 2.175(5) . ?
Pd2 N9 2.030(5) . ?
Pd2 N10 2.026(5) . ?
Pd2 C53 2.022(6) . ?
N2 C13 1.338(7) . ?
N2 C60 1.376(8) . ?
N3 C14 1.316(7) . ?
N3 C16 1.467(7) . ?
N4 C5 1.395(8) . ?
N4 C14 1.346(7) . ?
C5 H5 0.9500 . ?
C5 C15 1.330(8) . ?
N6 C19 1.390(7) . ?
N6 C41 1.343(7) . ?
N7 C40 1.348(8) . ?
N7 C47 1.390(7) . ?
N8 C17 1.489(7) . ?
N8 C41 1.299(8) . ?
N9 C40 1.324(7) . ?
N9 C42 1.394(7) . ?
N10 C48 1.355(8) . ?
N10 C52 1.337(8) . ?
N11 C54 1.343(9) . ?
N11 C58 1.353(8) . ?
N12 C13 1.342(7) . ?
N12 C65 1.385(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(15) . ?
C6 C11 1.384(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(15) . ?
C9 C10 1.503(17) . ?
C9 C12 1.386(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.338(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.465(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.506(8) . ?
C16 H16 1.0000 . ?
C16 C17 1.583(9) . ?
C17 H17 1.0000 . ?
C17 C18 1.494(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.341(8) . ?
C19 H19 0.9500 . ?
C25 C27 1.416(4) . ?
C25 C23 1.416(4) . ?
C25 C26 1.507(5) . ?
C27 C20 1.416(4) . ?
C27 C28 1.506(5) . ?
C20 C21 1.418(4) . ?
C20 C29 1.505(5) . ?
C21 C23 1.417(4) . ?
C21 C22 1.505(5) . ?
C23 C24 1.505(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C35 C37 1.414(3) . ?
C35 C33 1.414(3) . ?
C35 C36 1.504(3) . ?
C37 C30 1.414(3) . ?
C37 C38 1.503(3) . ?
C30 C32 1.414(3) . ?
C30 C31 1.504(3) . ?
C32 C33 1.415(3) . ?
C32 C39 1.503(3) . ?
C33 C34 1.503(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 C41 1.485(7) . ?
C42 C43 1.402(8) . ?
C42 C47 1.400(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.411(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(10) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.369(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(11) . ?
C57 H57 0.9500 . ?
C57 C58 1.365(9) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.403(9) . ?
C60 C65 1.407(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.401(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.372(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.401(9) . ?
C70 C69 1.413(3) . ?
C70 C66 1.413(3) . ?
C70 C71 1.503(3) . ?
C69 C68 1.414(3) . ?
C69 C1 1.503(3) . ?
C68 C67 1.413(3) . ?
C68 C72 1.501(3) . ?
C67 C66 1.414(3) . ?
C67 C2 1.502(3) . ?
C66 C73 1.502(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.418(3) . ?
C74 C79 1.418(3) . ?
C74 C83 1.507(4) . ?
C75 C76 1.418(3) . ?
C75 C82 1.507(4) . ?
C76 C77 1.418(3) . ?
C76 C81 1.506(4) . ?
C77 C79 1.417(3) . ?
C77 C78 1.508(4) . ?
C79 C80 1.506(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C87 C89 1.3900 . ?
C87 C86 1.3900 . ?
C87 C88 1.37(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C32A C33A 1.409(4) . ?
C32A C30A 1.409(4) . ?
C32A C39A 1.498(5) . ?
C33A C35A 1.409(4) . ?
C33A C34A 1.498(5) . ?
C35A C37A 1.408(4) . ?
C35A C36A 1.499(5) . ?
C37A C30A 1.409(4) . ?
C37A C38A 1.497(5) . ?
C30A C31A 1.497(5) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C25A C27A 1.418(4) . ?
C25A C23A 1.419(4) . ?
C25A C26A 1.506(4) . ?
C27A C20A 1.418(4) . ?
C27A C28A 1.507(4) . ?
C20A C21A 1.418(4) . ?
C20A C29A 1.507(4) . ?
C21A C23A 1.417(4) . ?
C21A C22A 1.507(4) . ?
C23A C24A 1.507(4) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C79A C74A 1.408(4) . ?
C79A C77A 1.408(4) . ?
C79A C80A 1.497(4) . ?
C74A C75A 1.408(4) . ?
C74A C83A 1.497(4) . ?
C75A C76A 1.408(4) . ?
C75A C82A 1.498(4) . ?
C76A C77A 1.409(4) . ?
C76A C81A 1.497(4) . ?
C77A C78A 1.496(4) . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C66A C70A 1.402(5) . ?
C66A C67A 1.404(5) . ?
C66A C73A 1.493(6) . ?
C70A C69A 1.404(5) . ?
C70A C71A 1.492(6) . ?
C69A C68A 1.403(5) . ?
C69A C1A 1.491(6) . ?
C68A C67A 1.404(5) . ?
C68A C72A 1.493(6) . ?
C67A C2A 1.492(6) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.369(11) . ?
C3 C94 1.368(11) . ?
C4 H4 0.9500 . ?
C4 C91 1.368(11) . ?
C91 H91 0.9500 . ?
C91 C92 1.368(11) . ?
C92 C93 1.368(11) . ?
C92 C95 1.56(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.369(11) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C92A C91A 1.3900 . ?
C92A C93A 1.3900 . ?
C92A C95A 1.36(3) . ?
C91A H91A 0.9500 . ?
C91A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C94A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C87A C89A 1.3900 . ?
C87A C86A 1.3900 . ?
C87A C88A 1.56(4) . ?
C89A H89A 0.9500 . ?
C89A C90A 1.3900 . ?
C90A H90A 0.9500 . ?
C90A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C85A 1.3900 . ?
C85A H85A 0.9500 . ?
C85A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Yb1 N12 73.68(17) . . ?
N4 Yb1 C13 49.82(17) . . ?
N4 Yb1 C14 22.67(17) . . ?
N4 Yb1 C70 119.44(18) . . ?
N4 Yb1 C69 132.84(17) . . ?
N4 Yb1 C68 106.84(17) . . ?
N4 Yb1 C67 81.52(17) . . ?
N4 Yb1 C66 88.68(17) . . ?
N4 Yb1 C74 85.08(18) . . ?
N4 Yb1 C75 113.53(19) . . ?
N4 Yb1 C76 134.94(18) . . ?
N4 Yb1 C77 114.86(18) . . ?
N4 Yb1 C79 86.54(17) . . ?
N4 Yb1 C79A 88.29(19) . . ?
N4 Yb1 C74A 78.72(19) . . ?
N4 Yb1 C75A 102.0(2) . . ?
N4 Yb1 C76A 128.8(2) . . ?
N4 Yb1 C77A 118.3(2) . . ?
N4 Yb1 C66A 78.8(2) . . ?
N4 Yb1 C70A 101.1(2) . . ?
N4 Yb1 C69A 128.3(2) . . ?
N4 Yb1 C68A 120.3(3) . . ?
N4 Yb1 C67A 89.9(2) . . ?
N12 Yb1 C13 24.02(16) . . ?
N12 Yb1 C14 51.08(16) . . ?
N12 Yb1 C70 87.39(17) . . ?
N12 Yb1 C69 117.25(17) . . ?
N12 Yb1 C68 134.03(17) . . ?
N12 Yb1 C67 109.83(17) . . ?
N12 Yb1 C66 82.91(17) . . ?
N12 Yb1 C74 90.65(18) . . ?
N12 Yb1 C75 86.22(19) . . ?
N12 Yb1 C76 112.79(19) . . ?
N12 Yb1 C77 136.87(19) . . ?
N12 Yb1 C79 120.47(18) . . ?
N12 Yb1 C79A 118.78(19) . . ?
N12 Yb1 C74A 88.71(19) . . ?
N12 Yb1 C75A 76.9(2) . . ?
N12 Yb1 C76A 99.3(2) . . ?
N12 Yb1 C77A 126.7(2) . . ?
N12 Yb1 C66A 90.0(2) . . ?
N12 Yb1 C70A 77.0(2) . . ?
N12 Yb1 C69A 97.8(2) . . ?
N12 Yb1 C68A 125.9(3) . . ?
N12 Yb1 C67A 120.4(3) . . ?
C13 Yb1 C14 27.15(16) . . ?
C70 Yb1 C13 101.96(17) . . ?
C70 Yb1 C14 113.74(17) . . ?
C70 Yb1 C69 30.97(8) . . ?
C70 Yb1 C68 51.31(12) . . ?
C70 Yb1 C76 105.55(18) . . ?
C70 Yb1 C77 117.65(18) . . ?
C70 Yb1 C79 147.57(17) . . ?
C69 Yb1 C13 132.82(17) . . ?
C69 Yb1 C14 138.80(16) . . ?
C69 Yb1 C76 85.77(18) . . ?
C69 Yb1 C77 88.57(18) . . ?
C69 Yb1 C79 117.14(17) . . ?
C68 Yb1 C13 134.83(16) . . ?
C68 Yb1 C14 122.15(16) . . ?
C68 Yb1 C69 30.91(8) . . ?
C68 Yb1 C76 98.84(19) . . ?
C68 Yb1 C77 86.02(18) . . ?
C68 Yb1 C79 105.27(17) . . ?
C67 Yb1 C13 104.23(16) . . ?
C67 Yb1 C14 92.33(16) . . ?
C67 Yb1 C70 51.58(12) . . ?
C67 Yb1 C69 51.34(12) . . ?
C67 Yb1 C68 31.11(8) . . ?
C67 Yb1 C76 129.95(18) . . ?
C67 Yb1 C77 113.23(18) . . ?
C67 Yb1 C79 122.11(18) . . ?
C66 Yb1 C13 86.24(16) . . ?
C66 Yb1 C14 87.62(16) . . ?
C66 Yb1 C70 31.23(8) . . ?
C66 Yb1 C69 51.41(12) . . ?
C66 Yb1 C68 51.53(12) . . ?
C66 Yb1 C67 31.33(8) . . ?
C66 Yb1 C74 172.09(16) . . ?
C66 Yb1 C76 135.63(17) . . ?
C66 Yb1 C77 136.73(17) . . ?
C66 Yb1 C79 153.41(18) . . ?
C74 Yb1 C13 86.02(17) . . ?
C74 Yb1 C14 84.75(17) . . ?
C74 Yb1 C70 153.52(18) . . ?
C74 Yb1 C69 136.35(17) . . ?
C74 Yb1 C68 135.25(17) . . ?
C74 Yb1 C67 151.02(18) . . ?
C74 Yb1 C76 51.42(14) . . ?
C74 Yb1 C77 50.91(15) . . ?
C74 Yb1 C79 30.99(10) . . ?
C75 Yb1 C13 94.46(18) . . ?
C75 Yb1 C14 105.84(18) . . ?
C75 Yb1 C70 122.08(18) . . ?
C75 Yb1 C69 112.91(18) . . ?
C75 Yb1 C68 129.98(18) . . ?
C75 Yb1 C67 161.09(18) . . ?
C75 Yb1 C66 151.34(18) . . ?
C75 Yb1 C74 31.48(9) . . ?
C75 Yb1 C76 31.14(9) . . ?
C75 Yb1 C77 50.99(14) . . ?
C75 Yb1 C79 51.34(15) . . ?
C76 Yb1 C13 125.24(19) . . ?
C76 Yb1 C14 135.18(18) . . ?
C76 Yb1 C77 30.51(9) . . ?
C76 Yb1 C79 50.74(14) . . ?
C77 Yb1 C13 136.88(18) . . ?
C77 Yb1 C14 128.01(17) . . ?
C79 Yb1 C13 110.01(17) . . ?
C79 Yb1 C14 97.58(17) . . ?
C79 Yb1 C77 30.43(9) . . ?
C79A Yb1 C13 109.49(19) . . ?
C79A Yb1 C14 98.38(18) . . ?
C74A Yb1 C13 81.83(19) . . ?
C74A Yb1 C14 78.84(19) . . ?
C74A Yb1 C79A 30.07(11) . . ?
C74A Yb1 C69A 153.0(3) . . ?
C75A Yb1 C13 82.4(2) . . ?
C75A Yb1 C14 93.0(2) . . ?
C75A Yb1 C79A 50.00(17) . . ?
C75A Yb1 C74A 30.40(11) . . ?
C75A Yb1 C77A 50.23(16) . . ?
C75A Yb1 C66A 165.9(3) . . ?
C75A Yb1 C70A 138.3(3) . . ?
C75A Yb1 C69A 126.1(3) . . ?
C75A Yb1 C68A 135.4(3) . . ?
C75A Yb1 C67A 161.6(3) . . ?
C76A Yb1 C13 111.1(2) . . ?
C76A Yb1 C14 123.5(2) . . ?
C76A Yb1 C79A 50.01(16) . . ?
C76A Yb1 C74A 50.21(17) . . ?
C76A Yb1 C75A 30.61(10) . . ?
C76A Yb1 C77A 30.43(10) . . ?
C76A Yb1 C66A 152.3(2) . . ?
C76A Yb1 C70A 127.2(3) . . ?
C76A Yb1 C69A 102.8(3) . . ?
C76A Yb1 C68A 105.0(3) . . ?
C76A Yb1 C67A 132.1(3) . . ?
C77A Yb1 C13 130.08(19) . . ?
C77A Yb1 C14 127.13(19) . . ?
C77A Yb1 C79A 30.08(10) . . ?
C77A Yb1 C74A 49.86(17) . . ?
C77A Yb1 C70A 137.6(2) . . ?
C77A Yb1 C69A 107.6(3) . . ?
C66A Yb1 C13 87.7(2) . . ?
C66A Yb1 C14 82.5(2) . . ?
C66A Yb1 C79A 143.8(3) . . ?
C66A Yb1 C74A 156.9(2) . . ?
C66A Yb1 C77A 141.7(3) . . ?
C66A Yb1 C70A 30.25(14) . . ?
C66A Yb1 C69A 49.8(2) . . ?
C66A Yb1 C68A 50.0(2) . . ?
C70A Yb1 C13 86.7(2) . . ?
C70A Yb1 C14 95.3(2) . . ?
C70A Yb1 C79A 163.6(2) . . ?
C70A Yb1 C74A 165.0(2) . . ?
C70A Yb1 C69A 30.04(14) . . ?
C69A Yb1 C13 113.8(2) . . ?
C69A Yb1 C14 125.3(2) . . ?
C69A Yb1 C79A 135.4(3) . . ?
C68A Yb1 C13 135.2(3) . . ?
C68A Yb1 C14 131.5(2) . . ?
C68A Yb1 C79A 113.9(3) . . ?
C68A Yb1 C74A 142.9(3) . . ?
C68A Yb1 C77A 94.2(3) . . ?
C68A Yb1 C70A 49.7(2) . . ?
C68A Yb1 C69A 30.04(14) . . ?
C67A Yb1 C13 116.0(2) . . ?
C67A Yb1 C14 103.0(2) . . ?
C67A Yb1 C79A 117.5(3) . . ?
C67A Yb1 C74A 144.6(3) . . ?
C67A Yb1 C77A 111.7(3) . . ?
C67A Yb1 C66A 30.46(14) . . ?
C67A Yb1 C70A 50.0(2) . . ?
C67A Yb1 C69A 49.9(2) . . ?
C67A Yb1 C68A 30.32(14) . . ?
N6 Yb2 N7 73.89(16) . . ?
N6 Yb2 C25 96.2(2) . . ?
N6 Yb2 C27 78.1(2) . . ?
N6 Yb2 C20 95.2(2) . . ?
N6 Yb2 C21 125.5(2) . . ?
N6 Yb2 C23 126.3(2) . . ?
N6 Yb2 C35 130.69(18) . . ?
N6 Yb2 C37 119.70(19) . . ?
N6 Yb2 C30 89.05(19) . . ?
N6 Yb2 C32 80.79(18) . . ?
N6 Yb2 C33 105.03(17) . . ?
N6 Yb2 C40 50.04(15) . . ?
N6 Yb2 C41 22.54(15) . . ?
N6 Yb2 C32A 83.3(2) . . ?
N6 Yb2 C33A 113.5(2) . . ?
N6 Yb2 C35A 130.6(2) . . ?
N6 Yb2 C37A 107.0(2) . . ?
N6 Yb2 C30A 79.7(2) . . ?
N6 Yb2 C25A 104.3(2) . . ?
N6 Yb2 C27A 82.34(19) . . ?
N6 Yb2 C20A 93.91(19) . . ?
N6 Yb2 C21A 125.03(19) . . ?
N6 Yb2 C23A 132.6(2) . . ?
N7 Yb2 C25 78.5(2) . . ?
N7 Yb2 C27 97.6(2) . . ?
N7 Yb2 C20 127.6(2) . . ?
N7 Yb2 C21 124.8(2) . . ?
N7 Yb2 C23 94.5(2) . . ?
N7 Yb2 C35 118.47(19) . . ?
N7 Yb2 C37 89.05(18) . . ?
N7 Yb2 C30 83.08(19) . . ?
N7 Yb2 C32 109.10(19) . . ?
N7 Yb2 C33 133.26(19) . . ?
N7 Yb2 C40 23.85(15) . . ?
N7 Yb2 C41 51.35(15) . . ?
N7 Yb2 C32A 118.6(2) . . ?
N7 Yb2 C33A 133.5(2) . . ?
N7 Yb2 C35A 107.6(2) . . ?
N7 Yb2 C37A 81.9(2) . . ?
N7 Yb2 C30A 88.1(2) . . ?
N7 Yb2 C25A 81.3(2) . . ?
N7 Yb2 C27A 95.7(2) . . ?
N7 Yb2 C20A 126.8(2) . . ?
N7 Yb2 C21A 130.3(2) . . ?
N7 Yb2 C23A 100.6(2) . . ?
C25 Yb2 C20 51.3(2) . . ?
C25 Yb2 C21 50.92(19) . . ?
C25 Yb2 C23 30.84(12) . . ?
C25 Yb2 C35 132.2(2) . . ?
C25 Yb2 C37 137.1(2) . . ?
C25 Yb2 C32 170.4(2) . . ?
C25 Yb2 C33 145.4(2) . . ?
C25 Yb2 C40 83.1(2) . . ?
C25 Yb2 C41 91.1(2) . . ?
C27 Yb2 C25 31.16(13) . . ?
C27 Yb2 C20 31.10(14) . . ?
C27 Yb2 C21 51.1(2) . . ?
C27 Yb2 C23 51.1(2) . . ?
C27 Yb2 C35 137.6(2) . . ?
C27 Yb2 C37 162.2(2) . . ?
C27 Yb2 C32 139.6(2) . . ?
C27 Yb2 C33 128.5(2) . . ?
C27 Yb2 C40 90.6(2) . . ?
C27 Yb2 C41 83.9(2) . . ?
C20 Yb2 C21 30.77(13) . . ?
C20 Yb2 C23 50.9(2) . . ?
C20 Yb2 C35 107.4(2) . . ?
C20 Yb2 C37 136.5(2) . . ?
C20 Yb2 C32 119.7(2) . . ?
C20 Yb2 C33 99.2(2) . . ?
C20 Yb2 C40 121.2(2) . . ?
C20 Yb2 C41 109.0(2) . . ?
C21 Yb2 C35 88.3(2) . . ?
C21 Yb2 C33 94.5(2) . . ?
C21 Yb2 C40 134.0(2) . . ?
C21 Yb2 C41 135.0(2) . . ?
C23 Yb2 C21 30.63(12) . . ?
C23 Yb2 C35 101.3(2) . . ?
C23 Yb2 C37 112.1(2) . . ?
C23 Yb2 C33 119.0(2) . . ?
C23 Yb2 C40 107.7(2) . . ?
C23 Yb2 C41 121.3(2) . . ?
C35 Yb2 C40 131.33(18) . . ?
C35 Yb2 C41 135.50(17) . . ?
C37 Yb2 C21 111.9(2) . . ?
C37 Yb2 C35 30.09(9) . . ?
C37 Yb2 C33 49.85(14) . . ?
C37 Yb2 C40 101.67(18) . . ?
C37 Yb2 C41 112.81(18) . . ?
C30 Yb2 C25 158.6(2) . . ?
C30 Yb2 C27 166.3(2) . . ?
C30 Yb2 C20 149.0(2) . . ?
C30 Yb2 C21 138.5(2) . . ?
C30 Yb2 C23 142.5(2) . . ?
C30 Yb2 C35 50.22(14) . . ?
C30 Yb2 C37 30.85(9) . . ?
C30 Yb2 C32 30.99(9) . . ?
C30 Yb2 C33 50.36(14) . . ?
C30 Yb2 C40 84.55(17) . . ?
C30 Yb2 C41 85.91(17) . . ?
C32 Yb2 C21 123.9(2) . . ?
C32 Yb2 C23 149.0(2) . . ?
C32 Yb2 C35 49.91(14) . . ?
C32 Yb2 C37 50.66(14) . . ?
C32 Yb2 C33 30.28(9) . . ?
C32 Yb2 C40 101.60(17) . . ?
C32 Yb2 C41 89.51(17) . . ?
C33 Yb2 C35 29.79(9) . . ?
C33 Yb2 C40 131.44(17) . . ?
C33 Yb2 C41 118.50(17) . . ?
C40 Yb2 C41 27.52(14) . . ?
C32A Yb2 C40 109.8(2) . . ?
C32A Yb2 C41 95.1(2) . . ?
C32A Yb2 C37A 51.54(19) . . ?
C32A Yb2 C30A 31.13(12) . . ?
C32A Yb2 C25A 160.1(2) . . ?
C32A Yb2 C27A 137.1(2) . . ?
C32A Yb2 C20A 110.8(2) . . ?
C32A Yb2 C21A 109.7(3) . . ?
C32A Yb2 C23A 134.3(3) . . ?
C33A Yb2 C40 136.2(2) . . ?
C33A Yb2 C41 126.3(2) . . ?
C33A Yb2 C32A 31.28(13) . . ?
C33A Yb2 C35A 31.36(13) . . ?
C33A Yb2 C37A 51.7(2) . . ?
C33A Yb2 C30A 51.61(19) . . ?
C33A Yb2 C25A 133.7(3) . . ?
C33A Yb2 C27A 130.4(2) . . ?
C33A Yb2 C20A 99.3(2) . . ?
C33A Yb2 C21A 85.0(3) . . ?
C33A Yb2 C23A 104.0(3) . . ?
C35A Yb2 C40 121.4(2) . . ?
C35A Yb2 C41 130.0(2) . . ?
C35A Yb2 C32A 51.7(2) . . ?
C35A Yb2 C37A 31.21(12) . . ?
C35A Yb2 C30A 51.57(19) . . ?
C35A Yb2 C25A 125.0(3) . . ?
C35A Yb2 C27A 143.4(2) . . ?
C35A Yb2 C20A 118.3(2) . . ?
C35A Yb2 C21A 92.5(3) . . ?
C35A Yb2 C23A 96.3(3) . . ?
C37A Yb2 C40 91.0(2) . . ?
C37A Yb2 C41 99.9(2) . . ?
C37A Yb2 C30A 31.11(12) . . ?
C37A Yb2 C25A 138.5(2) . . ?
C37A Yb2 C27A 169.1(2) . . ?
C37A Yb2 C20A 149.0(2) . . ?
C37A Yb2 C21A 123.1(3) . . ?
C37A Yb2 C23A 119.0(2) . . ?
C30A Yb2 C40 84.6(2) . . ?
C30A Yb2 C41 80.3(2) . . ?
C30A Yb2 C25A 167.1(2) . . ?
C30A Yb2 C27A 159.8(2) . . ?
C30A Yb2 C21A 136.6(2) . . ?
C30A Yb2 C23A 147.7(2) . . ?
C25A Yb2 C40 88.63(19) . . ?
C25A Yb2 C41 98.6(2) . . ?
C25A Yb2 C23A 30.57(10) . . ?
C27A Yb2 C40 90.83(18) . . ?
C27A Yb2 C41 86.60(18) . . ?
C27A Yb2 C25A 30.80(10) . . ?
C27A Yb2 C21A 51.27(18) . . ?
C27A Yb2 C23A 50.87(16) . . ?
C20A Yb2 C40 119.98(18) . . ?
C20A Yb2 C41 107.58(18) . . ?
C20A Yb2 C30A 141.5(2) . . ?
C20A Yb2 C25A 51.12(17) . . ?
C20A Yb2 C27A 31.19(12) . . ?
C20A Yb2 C21A 31.13(12) . . ?
C20A Yb2 C23A 51.05(17) . . ?
C21A Yb2 C40 138.8(2) . . ?
C21A Yb2 C41 137.0(2) . . ?
C21A Yb2 C25A 50.84(16) . . ?
C21A Yb2 C23A 30.70(11) . . ?
C23A Yb2 C40 115.2(2) . . ?
C23A Yb2 C41 129.1(2) . . ?
N2 Pd1 N3 80.50(19) . . ?
N11 Pd1 N2 173.8(2) . . ?
N11 Pd1 N3 96.1(2) . . ?
N11 Pd1 C59 88.8(2) . . ?
C59 Pd1 N2 94.2(2) . . ?
C59 Pd1 N3 173.8(2) . . ?
N9 Pd2 N8 79.82(18) . . ?
N10 Pd2 N8 96.7(2) . . ?
N10 Pd2 N9 174.1(2) . . ?
C53 Pd2 N8 173.4(3) . . ?
C53 Pd2 N9 93.8(3) . . ?
C53 Pd2 N10 89.5(3) . . ?
C13 N2 Pd1 110.2(4) . . ?
C13 N2 C60 104.7(5) . . ?
C60 N2 Pd1 143.5(4) . . ?
C14 N3 Pd1 110.2(4) . . ?
C14 N3 C16 117.2(5) . . ?
C16 N3 Pd1 132.5(3) . . ?
C5 N4 Yb1 129.7(4) . . ?
C14 N4 Yb1 115.8(4) . . ?
C14 N4 C5 112.5(5) . . ?
N4 C5 H5 118.1 . . ?
C15 C5 N4 123.7(6) . . ?
C15 C5 H5 118.1 . . ?
C19 N6 Yb2 130.2(4) . . ?
C41 N6 Yb2 116.0(3) . . ?
C41 N6 C19 112.8(5) . . ?
C40 N7 Yb2 111.9(4) . . ?
C40 N7 C47 101.8(5) . . ?
C47 N7 Yb2 146.1(4) . . ?
C17 N8 Pd2 132.0(4) . . ?
C41 N8 Pd2 111.1(4) . . ?
C41 N8 C17 116.9(5) . . ?
C40 N9 Pd2 112.2(4) . . ?
C40 N9 C42 103.7(5) . . ?
C42 N9 Pd2 143.1(4) . . ?
C48 N10 Pd2 117.5(4) . . ?
C52 N10 Pd2 124.0(5) . . ?
C52 N10 C48 118.5(6) . . ?
C54 N11 Pd1 118.9(4) . . ?
C54 N11 C58 118.4(6) . . ?
C58 N11 Pd1 122.7(5) . . ?
C13 N12 Yb1 110.5(4) . . ?
C13 N12 C65 103.3(5) . . ?
C65 N12 Yb1 145.7(4) . . ?
C7 C6 H6 121.3 . . ?
C7 C6 C11 117.5(11) . . ?
C11 C6 H6 121.3 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(10) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.9(10) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 121.9(12) . . ?
C8 C9 C12 116.7(11) . . ?
C12 C9 C10 121.4(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11 118.9 . . ?
C12 C11 C6 122.2(11) . . ?
C12 C11 H11 118.9 . . ?
C9 C12 H12 119.4 . . ?
C11 C12 C9 121.2(10) . . ?
C11 C12 H12 119.4 . . ?
N2 C13 Yb1 160.2(4) . . ?
N2 C13 N12 115.6(6) . . ?
N2 C13 C14 120.6(5) . . ?
N12 C13 Yb1 45.5(3) . . ?
N12 C13 C14 123.7(5) . . ?
C14 C13 Yb1 78.6(3) . . ?
N3 C14 Yb1 170.1(5) . . ?
N3 C14 N4 129.0(6) . . ?
N3 C14 C13 115.1(5) . . ?
N4 C14 Yb1 41.6(3) . . ?
N4 C14 C13 115.8(5) . . ?
C13 C14 Yb1 74.3(3) . . ?
C5 C15 H15 120.2 . . ?
C5 C15 C16 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
N3 C16 C15 109.3(5) . . ?
N3 C16 H16 108.3 . . ?
N3 C16 C17 111.3(5) . . ?
C15 C16 H16 108.3 . . ?
C15 C16 C17 111.1(5) . . ?
C17 C16 H16 108.3 . . ?
N8 C17 C16 111.2(4) . . ?
N8 C17 H17 108.2 . . ?
N8 C17 C18 108.8(5) . . ?
C16 C17 H17 108.2 . . ?
C18 C17 C16 112.0(5) . . ?
C18 C17 H17 108.2 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
N6 C19 H19 118.4 . . ?
C18 C19 N6 123.2(5) . . ?
C18 C19 H19 118.4 . . ?
C27 C25 Yb2 73.8(3) . . ?
C27 C25 C26 126.0 . . ?
C23 C25 Yb2 76.0(3) . . ?
C23 C25 C27 108.1 . . ?
C23 C25 C26 126.0 . . ?
C26 C25 Yb2 116.3(3) . . ?
C25 C27 Yb2 75.0(3) . . ?
C25 C27 C20 108.0 . . ?
C25 C27 C28 126.0 . . ?
C20 C27 Yb2 75.5(3) . . ?
C20 C27 C28 126.0 . . ?
C28 C27 Yb2 115.7(3) . . ?
C27 C20 Yb2 73.4(3) . . ?
C27 C20 C21 108.0 . . ?
C27 C20 C29 126.0 . . ?
C21 C20 Yb2 75.9(3) . . ?
C21 C20 C29 126.0 . . ?
C29 C20 Yb2 116.8(3) . . ?
C20 C21 Yb2 73.4(3) . . ?
C20 C21 C22 126.0 . . ?
C23 C21 Yb2 74.4(3) . . ?
C23 C21 C20 107.9 . . ?
C23 C21 C22 126.0 . . ?
C22 C21 Yb2 118.1(3) . . ?
C25 C23 Yb2 73.2(3) . . ?
C25 C23 C21 108.0 . . ?
C25 C23 C24 126.1 . . ?
C21 C23 Yb2 75.0(3) . . ?
C21 C23 C24 125.9 . . ?
C24 C23 Yb2 117.8(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C37 C35 Yb2 72.19(19) . . ?
C37 C35 C36 126.0 . . ?
C33 C35 Yb2 74.66(18) . . ?
C33 C35 C37 108.1 . . ?
C33 C35 C36 126.0 . . ?
C36 C35 Yb2 119.05(19) . . ?
C35 C37 Yb2 77.7(2) . . ?
C35 C37 C30 108.0 . . ?
C35 C37 C38 126.0 . . ?
C30 C37 Yb2 72.3(2) . . ?
C30 C37 C38 126.0 . . ?
C38 C37 Yb2 116.02(18) . . ?
C37 C30 Yb2 76.8(2) . . ?
C37 C30 C32 108.1 . . ?
C37 C30 C31 126.0 . . ?
C32 C30 Yb2 75.98(19) . . ?
C32 C30 C31 126.0 . . ?
C31 C30 Yb2 113.6(2) . . ?
C30 C32 Yb2 73.03(19) . . ?
C30 C32 C33 107.9 . . ?
C30 C32 C39 126.0 . . ?
C33 C32 Yb2 77.9(2) . . ?
C33 C32 C39 126.0 . . ?
C39 C32 Yb2 115.21(19) . . ?
C35 C33 Yb2 75.55(18) . . ?
C35 C33 C32 108.0 . . ?
C35 C33 C34 126.0 . . ?
C32 C33 Yb2 71.8(2) . . ?
C32 C33 C34 126.0 . . ?
C34 C33 Yb2 118.56(18) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C40 Yb2 44.2(3) . . ?
N7 C40 C41 122.5(5) . . ?
N9 C40 Yb2 161.3(4) . . ?
N9 C40 N7 117.4(5) . . ?
N9 C40 C41 120.1(5) . . ?
C41 C40 Yb2 78.3(3) . . ?
N6 C41 Yb2 41.4(3) . . ?
N6 C41 C40 115.5(5) . . ?
N8 C41 Yb2 170.8(4) . . ?
N8 C41 N6 129.3(5) . . ?
N8 C41 C40 115.1(5) . . ?
C40 C41 Yb2 74.1(3) . . ?
N9 C42 C43 131.6(6) . . ?
N9 C42 C47 107.3(5) . . ?
C47 C42 C43 121.1(6) . . ?
C42 C43 H43 121.4 . . ?
C44 C43 C42 117.2(7) . . ?
C44 C43 H43 121.4 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.4(6) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.6(6) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 121.7 . . ?
C45 C46 C47 116.5(7) . . ?
C47 C46 H46 121.7 . . ?
N7 C47 C42 109.7(5) . . ?
N7 C47 C46 129.2(6) . . ?
C42 C47 C46 121.1(6) . . ?
N10 C48 H48 119.0 . . ?
N10 C48 C49 121.9(7) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 119.0(7) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 119.0(7) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.0(7) . . ?
C52 C51 H51 120.5 . . ?
N10 C52 C51 122.6(7) . . ?
N10 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
Pd2 C53 H53A 109.5 . . ?
Pd2 C53 H53B 109.5 . . ?
Pd2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N11 C54 H54 118.8 . . ?
N11 C54 C55 122.3(7) . . ?
C55 C54 H54 118.8 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.5(7) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 121.0 . . ?
C57 C56 C55 118.1(6) . . ?
C57 C56 H56 121.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(7) . . ?
C58 C57 H57 120.0 . . ?
N11 C58 C57 121.7(7) . . ?
N11 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
Pd1 C59 H59A 109.5 . . ?
Pd1 C59 H59B 109.5 . . ?
Pd1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N2 C60 C61 131.8(6) . . ?
N2 C60 C65 107.6(5) . . ?
C61 C60 C65 120.6(6) . . ?
C60 C61 H61 121.1 . . ?
C62 C61 C60 117.9(6) . . ?
C62 C61 H61 121.1 . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C63 121.6(6) . . ?
C63 C62 H62 119.2 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(6) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.8(6) . . ?
C65 C64 H64 120.6 . . ?
N12 C65 C60 108.8(5) . . ?
N12 C65 C64 131.0(6) . . ?
C64 C65 C60 120.2(6) . . ?
C69 C70 Yb1 75.34(16) . . ?
C69 C70 C66 108.0 . . ?
C69 C70 C71 126.0 . . ?
C66 C70 Yb1 73.52(17) . . ?
C66 C70 C71 126.0 . . ?
C71 C70 Yb1 117.18(16) . . ?
C70 C69 Yb1 73.69(16) . . ?
C70 C69 C68 108.0 . . ?
C70 C69 C1 126.0 . . ?
C68 C69 Yb1 74.18(16) . . ?
C68 C69 C1 126.0 . . ?
C1 C69 Yb1 118.07(16) . . ?
C69 C68 Yb1 74.91(17) . . ?
C69 C68 C72 126.0 . . ?
C67 C68 Yb1 73.40(17) . . ?
C67 C68 C69 108.0 . . ?
C67 C68 C72 126.0 . . ?
C72 C68 Yb1 117.70(16) . . ?
C68 C67 Yb1 75.49(17) . . ?
C68 C67 C66 108.0 . . ?
C68 C67 C2 126.0 . . ?
C66 C67 Yb1 74.05(16) . . ?
C66 C67 C2 126.0 . . ?
C2 C67 Yb1 116.53(16) . . ?
C70 C66 Yb1 75.25(17) . . ?
C70 C66 C67 108.0 . . ?
C70 C66 C73 126.0 . . ?
C67 C66 Yb1 74.61(17) . . ?
C67 C66 C73 126.0 . . ?
C73 C66 Yb1 116.21(16) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C1 H1A 109.5 . . ?
C69 C1 H1B 109.5 . . ?
C69 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C67 C2 H2A 109.5 . . ?
C67 C2 H2B 109.5 . . ?
C67 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C66 C73 H73A 109.5 . . ?
C66 C73 H73B 109.5 . . ?
C66 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 Yb1 73.9(2) . . ?
C75 C74 C79 108.0 . . ?
C75 C74 C83 126.0 . . ?
C79 C74 Yb1 77.1(2) . . ?
C79 C74 C83 126.0 . . ?
C83 C74 Yb1 115.2(2) . . ?
C74 C75 Yb1 74.6(2) . . ?
C74 C75 C76 108.0 . . ?
C74 C75 C82 126.0 . . ?
C76 C75 Yb1 76.8(2) . . ?
C76 C75 C82 126.0 . . ?
C82 C75 Yb1 114.8(2) . . ?
C75 C76 Yb1 72.1(2) . . ?
C75 C76 C81 126.0 . . ?
C77 C76 Yb1 76.5(2) . . ?
C77 C76 C75 108.0 . . ?
C77 C76 C81 126.0 . . ?
C81 C76 Yb1 117.3(2) . . ?
C76 C77 Yb1 72.9(2) . . ?
C76 C77 C78 126.0 . . ?
C79 C77 Yb1 73.6(2) . . ?
C79 C77 C76 108.0 . . ?
C79 C77 C78 126.0 . . ?
C78 C77 Yb1 119.35(19) . . ?
C74 C79 Yb1 71.9(2) . . ?
C74 C79 C80 126.0 . . ?
C77 C79 Yb1 76.0(2) . . ?
C77 C79 C74 108.0 . . ?
C77 C79 C80 126.0 . . ?
C80 C79 Yb1 118.1(2) . . ?
C74 C83 H83A 109.5 . . ?
C74 C83 H83B 109.5 . . ?
C74 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C75 C82 H82A 109.5 . . ?
C75 C82 H82B 109.5 . . ?
C75 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C89 C87 C86 120.0 . . ?
C88 C87 C89 113.6(17) . . ?
C88 C87 C86 126.1(17) . . ?
C87 C89 H89 120.0 . . ?
C90 C89 C87 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C84 C90 C89 120.0 . . ?
C84 C90 H90 120.0 . . ?
C90 C84 H84 120.0 . . ?
C85 C84 C90 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C33A C32A Yb2 73.8(3) . . ?
C33A C32A C39A 126.0 . . ?
C30A C32A Yb2 74.9(3) . . ?
C30A C32A C33A 108.0 . . ?
C30A C32A C39A 126.0 . . ?
C39A C32A Yb2 117.3(2) . . ?
C32A C33A Yb2 74.9(3) . . ?
C32A C33A C35A 108.0 . . ?
C32A C33A C34A 126.0 . . ?
C35A C33A Yb2 74.5(2) . . ?
C35A C33A C34A 126.0 . . ?
C34A C33A Yb2 116.7(3) . . ?
C33A C35A Yb2 74.2(3) . . ?
C33A C35A C36A 125.9 . . ?
C37A C35A Yb2 75.0(3) . . ?
C37A C35A C33A 108.0 . . ?
C37A C35A C36A 126.1 . . ?
C36A C35A Yb2 116.8(2) . . ?
C35A C37A Yb2 73.8(3) . . ?
C35A C37A C30A 108.0 . . ?
C35A C37A C38A 126.0 . . ?
C30A C37A Yb2 74.7(2) . . ?
C30A C37A C38A 126.0 . . ?
C38A C37A Yb2 117.5(3) . . ?
C32A C30A Yb2 74.0(3) . . ?
C32A C30A C37A 108.0 . . ?
C32A C30A C31A 126.0 . . ?
C37A C30A Yb2 74.2(2) . . ?
C37A C30A C31A 126.0 . . ?
C31A C30A Yb2 117.8(3) . . ?
C32A C39A H39D 109.5 . . ?
C32A C39A H39E 109.5 . . ?
C32A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C27A C25A Yb2 73.0(3) . . ?
C27A C25A C23A 108.0 . . ?
C27A C25A C26A 126.0 . . ?
C23A C25A Yb2 75.0(2) . . ?
C23A C25A C26A 126.0 . . ?
C26A C25A Yb2 118.1(3) . . ?
C25A C27A Yb2 76.2(2) . . ?
C25A C27A C20A 108.0 . . ?
C25A C27A C28A 126.0 . . ?
C20A C27A Yb2 73.6(2) . . ?
C20A C27A C28A 126.0 . . ?
C28A C27A Yb2 116.3(2) . . ?
C27A C20A Yb2 75.2(2) . . ?
C27A C20A C21A 108.0 . . ?
C27A C20A C29A 126.0 . . ?
C21A C20A Yb2 75.6(2) . . ?
C21A C20A C29A 126.0 . . ?
C29A C20A Yb2 115.5(2) . . ?
C20A C21A Yb2 73.3(2) . . ?
C20A C21A C22A 126.0 . . ?
C23A C21A Yb2 76.1(2) . . ?
C23A C21A C20A 108.0 . . ?
C23A C21A C22A 126.0 . . ?
C22A C21A Yb2 116.6(2) . . ?
C25A C23A Yb2 74.5(2) . . ?
C25A C23A C24A 126.0 . . ?
C21A C23A Yb2 73.2(3) . . ?
C21A C23A C25A 108.0 . . ?
C21A C23A C24A 126.0 . . ?
C24A C23A Yb2 118.2(2) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C20A C29A H29D 109.5 . . ?
C20A C29A H29E 109.5 . . ?
C20A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C74A C79A Yb1 74.2(2) . . ?
C74A C79A C80A 126.0 . . ?
C77A C79A Yb1 74.1(2) . . ?
C77A C79A C74A 108.0 . . ?
C77A C79A C80A 126.0 . . ?
C80A C79A Yb1 117.7(2) . . ?
C79A C74A Yb1 75.8(2) . . ?
C79A C74A C75A 108.0 . . ?
C79A C74A C83A 126.0 . . ?
C75A C74A Yb1 73.4(2) . . ?
C75A C74A C83A 125.9 . . ?
C83A C74A Yb1 116.9(2) . . ?
C74A C75A Yb1 76.2(3) . . ?
C74A C75A C82A 126.0 . . ?
C76A C75A Yb1 74.6(2) . . ?
C76A C75A C74A 108.0 . . ?
C76A C75A C82A 126.0 . . ?
C82A C75A Yb1 115.4(2) . . ?
C75A C76A Yb1 74.8(2) . . ?
C75A C76A C77A 108.0 . . ?
C75A C76A C81A 126.0 . . ?
C77A C76A Yb1 76.1(2) . . ?
C77A C76A C81A 126.0 . . ?
C81A C76A Yb1 115.3(3) . . ?
C79A C77A Yb1 75.8(3) . . ?
C79A C77A C76A 108.0 . . ?
C79A C77A C78A 126.0 . . ?
C76A C77A Yb1 73.4(2) . . ?
C76A C77A C78A 126.0 . . ?
C78A C77A Yb1 116.8(2) . . ?
C79A C80A H80D 109.5 . . ?
C79A C80A H80E 109.5 . . ?
C79A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C74A C83A H83D 109.5 . . ?
C74A C83A H83E 109.5 . . ?
C74A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C75A C82A H82D 109.5 . . ?
C75A C82A H82E 109.5 . . ?
C75A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C76A C81A H81D 109.5 . . ?
C76A C81A H81E 109.5 . . ?
C76A C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C70A C66A Yb1 76.0(3) . . ?
C70A C66A C67A 108.0 . . ?
C70A C66A C73A 126.1 . . ?
C67A C66A Yb1 74.7(3) . . ?
C67A C66A C73A 125.9 . . ?
C73A C66A Yb1 115.5(3) . . ?
C66A C70A Yb1 73.8(3) . . ?
C66A C70A C69A 108.1 . . ?
C66A C70A C71A 126.0 . . ?
C69A C70A Yb1 75.6(3) . . ?
C69A C70A C71A 125.9 . . ?
C71A C70A Yb1 116.7(3) . . ?
C70A C69A Yb1 74.4(3) . . ?
C70A C69A C1A 126.1 . . ?
C68A C69A Yb1 74.2(3) . . ?
C68A C69A C70A 107.9 . . ?
C68A C69A C1A 126.0 . . ?
C1A C69A Yb1 117.4(3) . . ?
C69A C68A Yb1 75.7(3) . . ?
C69A C68A C67A 108.0 . . ?
C69A C68A C72A 126.0 . . ?
C67A C68A Yb1 73.8(3) . . ?
C67A C68A C72A 126.0 . . ?
C72A C68A Yb1 116.6(3) . . ?
C66A C67A Yb1 74.8(3) . . ?
C66A C67A C68A 107.9 . . ?
C66A C67A C2A 126.0 . . ?
C68A C67A Yb1 75.9(3) . . ?
C68A C67A C2A 126.0 . . ?
C2A C67A Yb1 115.4(3) . . ?
C66A C73A H73D 109.5 . . ?
C66A C73A H73E 109.5 . . ?
C66A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C69A C1A H1AA 109.5 . . ?
C69A C1A H1AB 109.5 . . ?
C69A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C68A C72A H72D 109.5 . . ?
C68A C72A H72E 109.5 . . ?
C68A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C67A C2A H2AA 109.5 . . ?
C67A C2A H2AB 109.5 . . ?
C67A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4 C3 H3 120.0 . . ?
C94 C3 H3 120.0 . . ?
C94 C3 C4 119.9 . . ?
C3 C4 H4 120.0 . . ?
C91 C4 C3 120.0 . . ?
C91 C4 H4 120.0 . . ?
C4 C91 H91 120.0 . . ?
C4 C91 C92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C95 123.9(16) . . ?
C93 C92 C91 120.0 . . ?
C93 C92 C95 115.9(17) . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 119.9 . . ?
C94 C93 H93 120.0 . . ?
C3 C94 C93 120.1 . . ?
C3 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C91A C92A C93A 120.0 . . ?
C95A C92A C91A 118.6(16) . . ?
C95A C92A C93A 121.3(16) . . ?
C92A C91A H91A 120.0 . . ?
C92A C91A C4A 120.0 . . ?
C4A C91A H91A 120.0 . . ?
C91A C4A H4A 120.0 . . ?
C91A C4A C3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C94A C3A C4A 120.0 . . ?
C94A C3A H3A 120.0 . . ?
C3A C94A H94A 120.0 . . ?
C93A C94A C3A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C94A C93A C92A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C92A C95A H95D 109.5 . . ?
C92A C95A H95E 109.5 . . ?
C92A C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C89A C87A C86A 120.0 . . ?
C89A C87A C88A 127.3(15) . . ?
C86A C87A C88A 112.7(15) . . ?
C87A C89A H89A 120.0 . . ?
C90A C89A C87A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C89A C90A C84A 120.0 . . ?
C84A C90A H90A 120.0 . . ?
C90A C84A H84A 120.0 . . ?
C90A C84A C85A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C84A C85A C86A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C87A C88A H88D 109.5 . . ?
C87A C88A H88E 109.5 . . ?
C87A C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 N4 C5 C15 -175.1(5) . . . . ?
Yb1 N4 C14 N3 175.8(5) . . . . ?
Yb1 N4 C14 C13 -1.4(7) . . . . ?
Yb1 N12 C13 N2 -172.7(4) . . . . ?
Yb1 N12 C13 C14 8.1(7) . . . . ?
Yb1 N12 C65 C60 168.7(5) . . . . ?
Yb1 N12 C65 C64 -10.8(12) . . . . ?
Yb1 C13 C14 N3 -176.6(5) . . . . ?
Yb1 C13 C14 N4 1.0(5) . . . . ?
Yb1 C70 C69 C68 -66.80(17) . . . . ?
Yb1 C70 C69 C1 113.17(17) . . . . ?
Yb1 C70 C66 C67 68.04(17) . . . . ?
Yb1 C70 C66 C73 -111.91(17) . . . . ?
Yb1 C69 C68 C67 -66.52(17) . . . . ?
Yb1 C69 C68 C72 113.53(17) . . . . ?
Yb1 C68 C67 C66 -67.50(17) . . . . ?
Yb1 C68 C67 C2 112.47(17) . . . . ?
Yb1 C67 C66 C70 -68.47(17) . . . . ?
Yb1 C67 C66 C73 111.48(17) . . . . ?
Yb1 C74 C75 C76 70.2(2) . . . . ?
Yb1 C74 C75 C82 -109.7(2) . . . . ?
Yb1 C74 C79 C77 -68.1(2) . . . . ?
Yb1 C74 C79 C80 112.0(2) . . . . ?
Yb1 C75 C76 C77 68.8(2) . . . . ?
Yb1 C75 C76 C81 -111.2(2) . . . . ?
Yb1 C76 C77 C79 65.7(2) . . . . ?
Yb1 C76 C77 C78 -114.3(2) . . . . ?
Yb1 C77 C79 C74 65.3(2) . . . . ?
Yb1 C77 C79 C80 -114.7(2) . . . . ?
Yb1 C79A C74A C75A 66.9(2) . . . . ?
Yb1 C79A C74A C83A -113.1(2) . . . . ?
Yb1 C79A C77A C76A -67.0(2) . . . . ?
Yb1 C79A C77A C78A 113.0(2) . . . . ?
Yb1 C74A C75A C76A 68.5(2) . . . . ?
Yb1 C74A C75A C82A -111.5(2) . . . . ?
Yb1 C75A C76A C77A 69.6(3) . . . . ?
Yb1 C75A C76A C81A -110.4(3) . . . . ?
Yb1 C76A C77A C79A 68.6(3) . . . . ?
Yb1 C76A C77A C78A -111.4(3) . . . . ?
Yb1 C66A C70A C69A -68.4(3) . . . . ?
Yb1 C66A C70A C71A 111.5(3) . . . . ?
Yb1 C66A C67A C68A 69.3(3) . . . . ?
Yb1 C66A C67A C2A -110.6(3) . . . . ?
Yb1 C70A C69A C68A -67.2(3) . . . . ?
Yb1 C70A C69A C1A 112.8(3) . . . . ?
Yb1 C69A C68A C67A -67.3(3) . . . . ?
Yb1 C69A C68A C72A 112.7(3) . . . . ?
Yb1 C68A C67A C66A -68.6(3) . . . . ?
Yb1 C68A C67A C2A 111.4(3) . . . . ?
Yb2 N6 C19 C18 178.1(5) . . . . ?
Yb2 N6 C41 N8 179.6(5) . . . . ?
Yb2 N6 C41 C40 3.7(6) . . . . ?
Yb2 N7 C40 N9 -175.7(4) . . . . ?
Yb2 N7 C40 C41 3.7(7) . . . . ?
Yb2 N7 C47 C42 173.4(5) . . . . ?
Yb2 N7 C47 C46 -3.3(12) . . . . ?
Yb2 C25 C27 C20 -68.9(3) . . . . ?
Yb2 C25 C27 C28 111.1(3) . . . . ?
Yb2 C25 C23 C21 67.5(3) . . . . ?
Yb2 C25 C23 C24 -112.5(3) . . . . ?
Yb2 C27 C20 C21 -68.6(3) . . . . ?
Yb2 C27 C20 C29 111.4(3) . . . . ?
Yb2 C20 C21 C23 -66.9(3) . . . . ?
Yb2 C20 C21 C22 113.0(3) . . . . ?
Yb2 C21 C23 C25 -66.3(3) . . . . ?
Yb2 C21 C23 C24 113.7(3) . . . . ?
Yb2 C35 C37 C30 66.6(2) . . . . ?
Yb2 C35 C37 C38 -113.38(19) . . . . ?
Yb2 C35 C33 C32 -65.0(2) . . . . ?
Yb2 C35 C33 C34 115.0(2) . . . . ?
Yb2 C37 C30 C32 70.2(2) . . . . ?
Yb2 C37 C30 C31 -109.7(2) . . . . ?
Yb2 C30 C32 C33 70.8(2) . . . . ?
Yb2 C30 C32 C39 -109.2(2) . . . . ?
Yb2 C32 C33 C35 67.47(19) . . . . ?
Yb2 C32 C33 C34 -112.52(19) . . . . ?
Yb2 C40 C41 N6 -2.5(4) . . . . ?
Yb2 C40 C41 N8 -179.1(5) . . . . ?
Yb2 C32A C33A C35A 67.7(3) . . . . ?
Yb2 C32A C33A C34A -112.3(3) . . . . ?
Yb2 C32A C30A C37A -67.0(3) . . . . ?
Yb2 C32A C30A C31A 113.1(3) . . . . ?
Yb2 C33A C35A C37A 68.0(3) . . . . ?
Yb2 C33A C35A C36A -112.0(3) . . . . ?
Yb2 C35A C37A C30A 67.4(3) . . . . ?
Yb2 C35A C37A C38A -112.5(3) . . . . ?
Yb2 C37A C30A C32A 66.9(3) . . . . ?
Yb2 C37A C30A C31A -113.2(3) . . . . ?
Yb2 C25A C27A C20A -67.3(2) . . . . ?
Yb2 C25A C27A C28A 112.7(2) . . . . ?
Yb2 C25A C23A C21A 66.0(3) . . . . ?
Yb2 C25A C23A C24A -113.9(3) . . . . ?
Yb2 C27A C20A C21A -69.1(2) . . . . ?
Yb2 C27A C20A C29A 111.0(2) . . . . ?
Yb2 C20A C21A C23A -68.8(2) . . . . ?
Yb2 C20A C21A C22A 111.1(2) . . . . ?
Yb2 C21A C23A C25A -66.9(2) . . . . ?
Yb2 C21A C23A C24A 113.0(2) . . . . ?
Pd1 N2 C13 Yb1 152.9(11) . . . . ?
Pd1 N2 C13 N12 168.4(4) . . . . ?
Pd1 N2 C13 C14 -12.3(7) . . . . ?
Pd1 N2 C60 C61 18.6(13) . . . . ?
Pd1 N2 C60 C65 -162.7(6) . . . . ?
Pd1 N3 C14 N4 -163.2(6) . . . . ?
Pd1 N3 C14 C13 14.0(7) . . . . ?
Pd1 N3 C16 C15 144.2(4) . . . . ?
Pd1 N3 C16 C17 -92.7(6) . . . . ?
Pd1 N11 C54 C55 -178.0(5) . . . . ?
Pd1 N11 C58 C57 178.9(5) . . . . ?
Pd2 N8 C17 C16 -87.6(6) . . . . ?
Pd2 N8 C17 C18 148.6(4) . . . . ?
Pd2 N8 C41 N6 -165.4(5) . . . . ?
Pd2 N8 C41 C40 10.6(6) . . . . ?
Pd2 N9 C40 Yb2 162.1(10) . . . . ?
Pd2 N9 C40 N7 171.4(4) . . . . ?
Pd2 N9 C40 C41 -8.0(7) . . . . ?
Pd2 N9 C42 C43 12.1(12) . . . . ?
Pd2 N9 C42 C47 -167.6(5) . . . . ?
Pd2 N10 C48 C49 -178.9(5) . . . . ?
Pd2 N10 C52 C51 179.6(5) . . . . ?
N2 C13 C14 Yb1 174.9(6) . . . . ?
N2 C13 C14 N3 -1.7(9) . . . . ?
N2 C13 C14 N4 175.9(6) . . . . ?
N2 C60 C61 C62 180.0(7) . . . . ?
N2 C60 C65 N12 0.5(7) . . . . ?
N2 C60 C65 C64 -180.0(6) . . . . ?
N3 C16 C17 N8 95.9(5) . . . . ?
N3 C16 C17 C18 -142.1(5) . . . . ?
N4 C5 C15 C16 -8.2(10) . . . . ?
C5 N4 C14 Yb1 -165.3(7) . . . . ?
C5 N4 C14 N3 10.5(9) . . . . ?
C5 N4 C14 C13 -166.7(5) . . . . ?
C5 C15 C16 N3 28.9(8) . . . . ?
C5 C15 C16 C17 -94.3(7) . . . . ?
N7 C40 C41 Yb2 -2.6(5) . . . . ?
N7 C40 C41 N6 -5.2(8) . . . . ?
N7 C40 C41 N8 178.3(5) . . . . ?
N8 C17 C18 C19 28.0(8) . . . . ?
N9 C40 C41 Yb2 176.8(5) . . . . ?
N9 C40 C41 N6 174.2(5) . . . . ?
N9 C40 C41 N8 -2.3(8) . . . . ?
N9 C42 C43 C44 -178.7(6) . . . . ?
N9 C42 C47 N7 0.7(7) . . . . ?
N9 C42 C47 C46 177.7(6) . . . . ?
N10 C48 C49 C50 -0.6(11) . . . . ?
N11 C54 C55 C56 -0.3(11) . . . . ?
N12 C13 C14 Yb1 -5.9(5) . . . . ?
N12 C13 C14 N3 177.5(6) . . . . ?
N12 C13 C14 N4 -4.9(9) . . . . ?
C6 C7 C8 C9 -0.1(14) . . . . ?
C6 C11 C12 C9 0.1(15) . . . . ?
C7 C6 C11 C12 -0.8(14) . . . . ?
C7 C8 C9 C10 -178.4(10) . . . . ?
C7 C8 C9 C12 -0.5(13) . . . . ?
C8 C9 C12 C11 0.6(14) . . . . ?
C10 C9 C12 C11 178.5(10) . . . . ?
C11 C6 C7 C8 0.8(14) . . . . ?
C13 N2 C60 C61 -178.7(7) . . . . ?
C13 N2 C60 C65 0.1(7) . . . . ?
C13 N12 C65 C60 -0.9(7) . . . . ?
C13 N12 C65 C64 179.6(7) . . . . ?
C14 N3 C16 C15 -30.4(7) . . . . ?
C14 N3 C16 C17 92.7(6) . . . . ?
C14 N4 C5 C15 -12.4(9) . . . . ?
C15 C16 C17 N8 -142.1(5) . . . . ?
C15 C16 C17 C18 -20.1(7) . . . . ?
C16 N3 C14 N4 12.5(10) . . . . ?
C16 N3 C14 C13 -170.2(5) . . . . ?
C16 C17 C18 C19 -95.3(7) . . . . ?
C17 N8 C41 N6 14.6(9) . . . . ?
C17 N8 C41 C40 -169.5(5) . . . . ?
C17 C18 C19 N6 -6.4(9) . . . . ?
C19 N6 C41 Yb2 -170.2(7) . . . . ?
C19 N6 C41 N8 9.5(9) . . . . ?
C19 N6 C41 C40 -166.5(5) . . . . ?
C25 C27 C20 Yb2 68.6(3) . . . . ?
C25 C27 C20 C21 0.0 . . . . ?
C25 C27 C20 C29 180.0 . . . . ?
C27 C25 C23 Yb2 -67.4(3) . . . . ?
C27 C25 C23 C21 0.0 . . . . ?
C27 C25 C23 C24 -180.0 . . . . ?
C27 C20 C21 Yb2 66.9(3) . . . . ?
C27 C20 C21 C23 0.0 . . . . ?
C27 C20 C21 C22 180.0 . . . . ?
C20 C21 C23 Yb2 66.3(3) . . . . ?
C20 C21 C23 C25 0.0 . . . . ?
C20 C21 C23 C24 180.0 . . . . ?
C23 C25 C27 Yb2 68.9(3) . . . . ?
C23 C25 C27 C20 0.0 . . . . ?
C23 C25 C27 C28 -179.9 . . . . ?
C26 C25 C27 Yb2 -111.1(3) . . . . ?
C26 C25 C27 C20 -180.0 . . . . ?
C26 C25 C27 C28 0.1 . . . . ?
C26 C25 C23 Yb2 112.5(3) . . . . ?
C26 C25 C23 C21 180.0 . . . . ?
C26 C25 C23 C24 0.0 . . . . ?
C28 C27 C20 Yb2 -111.5(3) . . . . ?
C28 C27 C20 C21 179.9 . . . . ?
C28 C27 C20 C29 -0.1 . . . . ?
C29 C20 C21 Yb2 -113.0(3) . . . . ?
C29 C20 C21 C23 -180.0 . . . . ?
C29 C20 C21 C22 0.0 . . . . ?
C22 C21 C23 Yb2 -113.7(3) . . . . ?
C22 C21 C23 C25 -180.0 . . . . ?
C22 C21 C23 C24 0.0 . . . . ?
C35 C37 C30 Yb2 -70.2(2) . . . . ?
C35 C37 C30 C32 0.0 . . . . ?
C35 C37 C30 C31 -180.0 . . . . ?
C37 C35 C33 Yb2 65.0(2) . . . . ?
C37 C35 C33 C32 0.0 . . . . ?
C37 C35 C33 C34 180.0 . . . . ?
C37 C30 C32 Yb2 -70.8(2) . . . . ?
C37 C30 C32 C33 0.0 . . . . ?
C37 C30 C32 C39 180.0 . . . . ?
C30 C32 C33 Yb2 -67.49(19) . . . . ?
C30 C32 C33 C35 0.0 . . . . ?
C30 C32 C33 C34 180.0 . . . . ?
C33 C35 C37 Yb2 -66.6(2) . . . . ?
C33 C35 C37 C30 0.0 . . . . ?
C33 C35 C37 C38 -180.0 . . . . ?
C36 C35 C37 Yb2 113.40(19) . . . . ?
C36 C35 C37 C30 -180.0 . . . . ?
C36 C35 C37 C38 0.0 . . . . ?
C36 C35 C33 Yb2 -115.0(2) . . . . ?
C36 C35 C33 C32 180.0 . . . . ?
C36 C35 C33 C34 0.0 . . . . ?
C38 C37 C30 Yb2 109.7(2) . . . . ?
C38 C37 C30 C32 180.0 . . . . ?
C38 C37 C30 C31 0.0 . . . . ?
C31 C30 C32 Yb2 109.2(2) . . . . ?
C31 C30 C32 C33 180.0 . . . . ?
C31 C30 C32 C39 0.0 . . . . ?
C39 C32 C33 Yb2 112.52(19) . . . . ?
C39 C32 C33 C35 180.0 . . . . ?
C39 C32 C33 C34 0.0 . . . . ?
C40 N7 C47 C42 -0.9(7) . . . . ?
C40 N7 C47 C46 -177.6(6) . . . . ?
C40 N9 C42 C43 179.5(7) . . . . ?
C40 N9 C42 C47 -0.2(6) . . . . ?
C41 N6 C19 C18 -13.5(9) . . . . ?
C41 N8 C17 C16 92.5(6) . . . . ?
C41 N8 C17 C18 -31.4(7) . . . . ?
C42 N9 C40 Yb2 -9.7(15) . . . . ?
C42 N9 C40 N7 -0.4(7) . . . . ?
C42 N9 C40 C41 -179.9(5) . . . . ?
C42 C43 C44 C45 1.2(10) . . . . ?
C43 C42 C47 N7 -179.0(6) . . . . ?
C43 C42 C47 C46 -2.0(9) . . . . ?
C43 C44 C45 C46 -2.2(11) . . . . ?
C44 C45 C46 C47 1.1(10) . . . . ?
C45 C46 C47 N7 177.4(6) . . . . ?
C45 C46 C47 C42 1.0(9) . . . . ?
C47 N7 C40 Yb2 176.6(6) . . . . ?
C47 N7 C40 N9 0.8(7) . . . . ?
C47 N7 C40 C41 -179.8(5) . . . . ?
C47 C42 C43 C44 0.9(10) . . . . ?
C48 N10 C52 C51 0.3(10) . . . . ?
C48 C49 C50 C51 -0.1(11) . . . . ?
C49 C50 C51 C52 0.9(11) . . . . ?
C50 C51 C52 N10 -1.0(11) . . . . ?
C52 N10 C48 C49 0.5(10) . . . . ?
C54 N11 C58 C57 0.4(10) . . . . ?
C54 C55 C56 C57 -0.8(11) . . . . ?
C55 C56 C57 C58 1.7(11) . . . . ?
C56 C57 C58 N11 -1.5(11) . . . . ?
C58 N11 C54 C55 0.5(10) . . . . ?
C60 N2 C13 Yb1 -16.3(15) . . . . ?
C60 N2 C13 N12 -0.7(7) . . . . ?
C60 N2 C13 C14 178.5(6) . . . . ?
C60 C61 C62 C63 -1.4(11) . . . . ?
C61 C60 C65 N12 179.5(6) . . . . ?
C61 C60 C65 C64 -1.0(10) . . . . ?
C61 C62 C63 C64 1.0(11) . . . . ?
C62 C63 C64 C65 -0.6(11) . . . . ?
C63 C64 C65 N12 180.0(7) . . . . ?
C63 C64 C65 C60 0.6(10) . . . . ?
C65 N12 C13 Yb1 173.7(6) . . . . ?
C65 N12 C13 N2 1.1(7) . . . . ?
C65 N12 C13 C14 -178.1(6) . . . . ?
C65 C60 C61 C62 1.4(10) . . . . ?
C70 C69 C68 Yb1 66.47(17) . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C70 C69 C68 C72 -180.0 . . . . ?
C69 C70 C66 Yb1 -68.07(17) . . . . ?
C69 C70 C66 C67 0.0 . . . . ?
C69 C70 C66 C73 -180.0 . . . . ?
C69 C68 C67 Yb1 67.53(17) . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C69 C68 C67 C2 180.0 . . . . ?
C68 C67 C66 Yb1 68.47(17) . . . . ?
C68 C67 C66 C70 0.0 . . . . ?
C68 C67 C66 C73 179.9 . . . . ?
C66 C70 C69 Yb1 66.84(17) . . . . ?
C66 C70 C69 C68 0.0 . . . . ?
C66 C70 C69 C1 -180.0 . . . . ?
C71 C70 C69 Yb1 -113.18(17) . . . . ?
C71 C70 C69 C68 -180.0 . . . . ?
C71 C70 C69 C1 0.0 . . . . ?
C71 C70 C66 Yb1 111.96(17) . . . . ?
C71 C70 C66 C67 180.0 . . . . ?
C71 C70 C66 C73 0.0 . . . . ?
C1 C69 C68 Yb1 -113.50(17) . . . . ?
C1 C69 C68 C67 180.0 . . . . ?
C1 C69 C68 C72 0.0 . . . . ?
C72 C68 C67 Yb1 -112.52(17) . . . . ?
C72 C68 C67 C66 180.0 . . . . ?
C72 C68 C67 C2 0.0 . . . . ?
C2 C67 C66 Yb1 -111.51(17) . . . . ?
C2 C67 C66 C70 -180.0 . . . . ?
C2 C67 C66 C73 0.0 . . . . ?
C74 C75 C76 Yb1 -68.7(2) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C74 C75 C76 C81 -179.9 . . . . ?
C75 C74 C79 Yb1 68.1(2) . . . . ?
C75 C74 C79 C77 0.0 . . . . ?
C75 C74 C79 C80 -179.9 . . . . ?
C75 C76 C77 Yb1 -65.8(2) . . . . ?
C75 C76 C77 C79 0.0 . . . . ?
C75 C76 C77 C78 180.0 . . . . ?
C76 C77 C79 Yb1 -65.3(2) . . . . ?
C76 C77 C79 C74 0.0 . . . . ?
C76 C77 C79 C80 180.0 . . . . ?
C79 C74 C75 Yb1 -70.3(2) . . . . ?
C79 C74 C75 C76 -0.1 . . . . ?
C79 C74 C75 C82 -180.0 . . . . ?
C83 C74 C75 Yb1 109.8(2) . . . . ?
C83 C74 C75 C76 -180.0 . . . . ?
C83 C74 C75 C82 0.1 . . . . ?
C83 C74 C79 Yb1 -112.0(2) . . . . ?
C83 C74 C79 C77 180.0 . . . . ?
C83 C74 C79 C80 0.0 . . . . ?
C82 C75 C76 Yb1 111.2(2) . . . . ?
C82 C75 C76 C77 179.9 . . . . ?
C82 C75 C76 C81 0.0 . . . . ?
C81 C76 C77 Yb1 114.2(2) . . . . ?
C81 C76 C77 C79 179.9 . . . . ?
C81 C76 C77 C78 -0.1 . . . . ?
C78 C77 C79 Yb1 114.7(2) . . . . ?
C78 C77 C79 C74 180.0 . . . . ?
C78 C77 C79 C80 0.0 . . . . ?
C87 C89 C90 C84 0.0 . . . . ?
C89 C87 C86 C85 0.0 . . . . ?
C89 C90 C84 C85 0.0 . . . . ?
C90 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C86 C87 C89 C90 0.0 . . . . ?
C88 C87 C89 C90 -174.1(19) . . . . ?
C88 C87 C86 C85 173(2) . . . . ?
C32A C33A C35A Yb2 -68.0(3) . . . . ?
C32A C33A C35A C37A 0.0 . . . . ?
C32A C33A C35A C36A -180.0 . . . . ?
C33A C32A C30A Yb2 67.0(3) . . . . ?
C33A C32A C30A C37A 0.0 . . . . ?
C33A C32A C30A C31A -179.9 . . . . ?
C33A C35A C37A Yb2 -67.4(3) . . . . ?
C33A C35A C37A C30A 0.0 . . . . ?
C33A C35A C37A C38A -180.0 . . . . ?
C35A C37A C30A Yb2 -66.8(3) . . . . ?
C35A C37A C30A C32A 0.0 . . . . ?
C35A C37A C30A C31A 179.9 . . . . ?
C30A C32A C33A Yb2 -67.7(3) . . . . ?
C30A C32A C33A C35A 0.0 . . . . ?
C30A C32A C33A C34A -180.0 . . . . ?
C39A C32A C33A Yb2 112.3(3) . . . . ?
C39A C32A C33A C35A -180.0 . . . . ?
C39A C32A C33A C34A 0.0 . . . . ?
C39A C32A C30A Yb2 -113.0(3) . . . . ?
C39A C32A C30A C37A 180.0 . . . . ?
C39A C32A C30A C31A 0.1 . . . . ?
C34A C33A C35A Yb2 112.0(3) . . . . ?
C34A C33A C35A C37A 180.0 . . . . ?
C34A C33A C35A C36A 0.0 . . . . ?
C36A C35A C37A Yb2 112.5(3) . . . . ?
C36A C35A C37A C30A 179.9 . . . . ?
C36A C35A C37A C38A 0.0 . . . . ?
C38A C37A C30A Yb2 113.1(3) . . . . ?
C38A C37A C30A C32A 180.0 . . . . ?
C38A C37A C30A C31A -0.1 . . . . ?
C25A C27A C20A Yb2 69.1(2) . . . . ?
C25A C27A C20A C21A -0.1 . . . . ?
C25A C27A C20A C29A -180.0 . . . . ?
C27A C25A C23A Yb2 -66.1(3) . . . . ?
C27A C25A C23A C21A 0.0 . . . . ?
C27A C25A C23A C24A -179.9 . . . . ?
C27A C20A C21A Yb2 68.9(2) . . . . ?
C27A C20A C21A C23A 0.0 . . . . ?
C27A C20A C21A C22A 179.9 . . . . ?
C20A C21A C23A Yb2 66.9(2) . . . . ?
C20A C21A C23A C25A 0.0 . . . . ?
C20A C21A C23A C24A 179.9 . . . . ?
C23A C25A C27A Yb2 67.4(2) . . . . ?
C23A C25A C27A C20A 0.1 . . . . ?
C23A C25A C27A C28A -179.9 . . . . ?
C26A C25A C27A Yb2 -112.7(2) . . . . ?
C26A C25A C27A C20A 180.0 . . . . ?
C26A C25A C27A C28A 0.0 . . . . ?
C26A C25A C23A Yb2 114.0(3) . . . . ?
C26A C25A C23A C21A -179.9 . . . . ?
C26A C25A C23A C24A 0.2 . . . . ?
C28A C27A C20A Yb2 -111.0(2) . . . . ?
C28A C27A C20A C21A 179.9 . . . . ?
C28A C27A C20A C29A 0.0 . . . . ?
C29A C20A C21A Yb2 -111.2(2) . . . . ?
C29A C20A C21A C23A 179.9 . . . . ?
C29A C20A C21A C22A -0.2 . . . . ?
C22A C21A C23A Yb2 -113.0(2) . . . . ?
C22A C21A C23A C25A -179.9 . . . . ?
C22A C21A C23A C24A 0.0 . . . . ?
C79A C74A C75A Yb1 -68.5(2) . . . . ?
C79A C74A C75A C76A 0.0 . . . . ?
C79A C74A C75A C82A 180.0 . . . . ?
C74A C79A C77A Yb1 67.0(2) . . . . ?
C74A C79A C77A C76A 0.0 . . . . ?
C74A C79A C77A C78A 180.0 . . . . ?
C74A C75A C76A Yb1 -69.5(3) . . . . ?
C74A C75A C76A C77A 0.0 . . . . ?
C74A C75A C76A C81A -180.0 . . . . ?
C75A C76A C77A Yb1 -68.6(3) . . . . ?
C75A C76A C77A C79A 0.0 . . . . ?
C75A C76A C77A C78A -180.0 . . . . ?
C77A C79A C74A Yb1 -66.9(2) . . . . ?
C77A C79A C74A C75A 0.0 . . . . ?
C77A C79A C74A C83A 179.9 . . . . ?
C80A C79A C74A Yb1 113.1(2) . . . . ?
C80A C79A C74A C75A 180.0 . . . . ?
C80A C79A C74A C83A 0.0 . . . . ?
C80A C79A C77A Yb1 -113.0(2) . . . . ?
C80A C79A C77A C76A -180.0 . . . . ?
C80A C79A C77A C78A 0.0 . . . . ?
C83A C74A C75A Yb1 111.6(2) . . . . ?
C83A C74A C75A C76A -180.0 . . . . ?
C83A C74A C75A C82A 0.0 . . . . ?
C82A C75A C76A Yb1 110.5(3) . . . . ?
C82A C75A C76A C77A -180.0 . . . . ?
C82A C75A C76A C81A 0.0 . . . . ?
C81A C76A C77A Yb1 111.4(3) . . . . ?
C81A C76A C77A C79A 180.0 . . . . ?
C81A C76A C77A C78A 0.0 . . . . ?
C66A C70A C69A Yb1 67.2(3) . . . . ?
C66A C70A C69A C68A -0.1 . . . . ?
C66A C70A C69A C1A -180.0 . . . . ?
C70A C66A C67A Yb1 -69.4(3) . . . . ?
C70A C66A C67A C68A -0.1 . . . . ?
C70A C66A C67A C2A 180.0 . . . . ?
C70A C69A C68A Yb1 67.3(3) . . . . ?
C70A C69A C68A C67A 0.0 . . . . ?
C70A C69A C68A C72A -180.0 . . . . ?
C69A C68A C67A Yb1 68.6(3) . . . . ?
C69A C68A C67A C66A 0.0 . . . . ?
C69A C68A C67A C2A 180.0 . . . . ?
C67A C66A C70A Yb1 68.5(3) . . . . ?
C67A C66A C70A C69A 0.1 . . . . ?
C67A C66A C70A C71A 180.0 . . . . ?
C73A C66A C70A Yb1 -111.6(3) . . . . ?
C73A C66A C70A C69A 180.0 . . . . ?
C73A C66A C70A C71A -0.1 . . . . ?
C73A C66A C67A Yb1 110.7(3) . . . . ?
C73A C66A C67A C68A -180.0 . . . . ?
C73A C66A C67A C2A 0.1 . . . . ?
C71A C70A C69A Yb1 -112.7(3) . . . . ?
C71A C70A C69A C68A -180.0 . . . . ?
C71A C70A C69A C1A 0.1 . . . . ?
C1A C69A C68A Yb1 -112.7(3) . . . . ?
C1A C69A C68A C67A 179.9 . . . . ?
C1A C69A C68A C72A -0.1 . . . . ?
C72A C68A C67A Yb1 -111.4(3) . . . . ?
C72A C68A C67A C66A -180.0 . . . . ?
C72A C68A C67A C2A 0.0 . . . . ?
C3 C4 C91 C92 0.1 . . . . ?
C4 C3 C94 C93 0.0 . . . . ?
C4 C91 C92 C93 -0.1 . . . . ?
C4 C91 C92 C95 -175(2) . . . . ?
C91 C92 C93 C94 0.1 . . . . ?
C92 C93 C94 C3 0.0 . . . . ?
C94 C3 C4 C91 -0.1 . . . . ?
C95 C92 C93 C94 176(2) . . . . ?
C92A C91A C4A C3A 0.0 . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C91A C4A C3A C94A 0.0 . . . . ?
C4A C3A C94A C93A 0.0 . . . . ?
C3A C94A C93A C92A 0.0 . . . . ?
C93A C92A C91A C4A 0.0 . . . . ?
C95A C92A C91A C4A -176.4(17) . . . . ?
C95A C92A C93A C94A 176.3(17) . . . . ?
C87A C89A C90A C84A 0.0 . . . . ?
C89A C87A C86A C85A 0.0 . . . . ?
C89A C90A C84A C85A 0.0 . . . . ?
C90A C84A C85A C86A 0.0 . . . . ?
C84A C85A C86A C87A 0.0 . . . . ?
C86A C87A C89A C90A 0.0 . . . . ?
C88A C87A C89A C90A -179(2) . . . . ?
C88A C87A C86A C85A 179.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_audit_block_doi                 10.5517/ccdc.csd.cc2dc32z
_database_code_depnum_ccdc_archive 'CCDC 2215200'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-n4fbb 2022
loop_
_audit_author_name
_audit_author_address
'Valeriu Cemortan'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H51 Pd Yb'
_chemical_formula_sum            'C32 H51 Pd Yb'
_chemical_formula_weight         715.16
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5080(9)
_cell_length_b                   16.1094(16)
_cell_length_c                   21.445(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.493(2)
_cell_angle_gamma                90
_cell_volume                     2938.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      33.96
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.416
_shelx_estimated_absorpt_T_min   0.209
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.4937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1271 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.6599.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1436
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            117934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.337
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10281
_reflns_number_total             12295
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.958
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         12295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+3.7830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups, All Yb(H,H) groups
2.a Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.33107(2) 0.74292(2) 0.32754(2) 0.01274(2) Uani 1 1 d . . . . .
H1A H 0.519(4) 0.7417(16) 0.4025(15) 0.019 Uiso 1 1 d . U . . .
H2A H 0.075(4) 0.7452(16) 0.3228(15) 0.019 Uiso 1 1 d . U . . .
Pd1 Pd 0.21032(2) 0.74370(2) 0.45159(2) 0.01323(3) Uani 1 1 d . . . . .
C1 C 0.4560(3) 0.75022(15) 0.43723(11) 0.0198(4) Uani 1 1 d . . . . .
H1B H 0.495(4) 0.709(2) 0.4644(15) 0.030 Uiso 1 1 d . U . . .
H1C H 0.487(4) 0.800(2) 0.4547(15) 0.030 Uiso 1 1 d . U . . .
C2 C 0.0566(3) 0.75286(14) 0.37229(10) 0.0176(4) Uani 1 1 d . . . . .
H2B H -0.031(4) 0.718(2) 0.3810(15) 0.026 Uiso 1 1 d . U . . .
H2C H 0.007(4) 0.804(2) 0.3767(15) 0.026 Uiso 1 1 d . U . . .
C3 C 0.1833(3) 0.81636(15) 0.54978(11) 0.0234(4) Uani 1 1 d . . . . .
C4 C 0.0336(3) 0.80552(17) 0.52453(11) 0.0259(5) Uani 1 1 d . . . . .
C5 C 0.0065(3) 0.71612(18) 0.51709(11) 0.0247(5) Uani 1 1 d . . . . .
C6 C 0.1375(3) 0.67334(15) 0.54250(11) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.2537(3) 0.73429(15) 0.55629(10) 0.0193(4) Uani 1 1 d . . . . .
C8 C 0.2666(4) 0.89514(18) 0.56627(14) 0.0375(7) Uani 1 1 d . . . . .
H8A H 0.367019 0.897237 0.544935 0.056 Uiso 1 1 calc R U . . .
H8B H 0.286148 0.897397 0.611480 0.056 Uiso 1 1 calc R U . . .
H8C H 0.201473 0.942538 0.553235 0.056 Uiso 1 1 calc R U . . .
C9 C -0.0852(4) 0.8709(2) 0.50782(15) 0.0443(8) Uani 1 1 d . . . . .
H9A H -0.042149 0.925719 0.518296 0.067 Uiso 1 1 calc R U . . .
H9B H -0.180966 0.861441 0.531228 0.067 Uiso 1 1 calc R U . . .
H9C H -0.110237 0.868317 0.463000 0.067 Uiso 1 1 calc R U . . .
C10 C -0.1471(3) 0.6787(2) 0.49610(14) 0.0407(8) Uani 1 1 d . . . . .
H10A H -0.192888 0.711833 0.461860 0.061 Uiso 1 1 calc R U . . .
H10B H -0.219185 0.678107 0.531002 0.061 Uiso 1 1 calc R U . . .
H10C H -0.129704 0.621818 0.481712 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1540(4) 0.58191(16) 0.55174(13) 0.0328(6) Uani 1 1 d . . . . .
H11A H 0.077084 0.552893 0.524844 0.049 Uiso 1 1 calc R U . . .
H11B H 0.135500 0.568151 0.595453 0.049 Uiso 1 1 calc R U . . .
H11C H 0.260427 0.564659 0.541002 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4099(3) 0.71810(19) 0.58750(12) 0.0292(5) Uani 1 1 d . . . . .
H12A H 0.445054 0.661908 0.577258 0.044 Uiso 1 1 calc R U . . .
H12B H 0.400409 0.723209 0.632786 0.044 Uiso 1 1 calc R U . . .
H12C H 0.486734 0.758574 0.572924 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3298(3) 0.90548(13) 0.33355(11) 0.0214(4) Uani 1 1 d . . . . .
C14 C 0.2341(3) 0.88484(14) 0.28023(12) 0.0225(4) Uani 1 1 d . . . . .
C15 C 0.3326(3) 0.84972(14) 0.23484(11) 0.0202(4) Uani 1 1 d . . . . .
C16 C 0.4896(3) 0.84911(13) 0.25981(11) 0.0186(4) Uani 1 1 d . . . . .
C17 C 0.4864(3) 0.88341(13) 0.32047(11) 0.0198(4) Uani 1 1 d . . . . .
C18 C 0.2750(4) 0.95038(16) 0.39035(13) 0.0338(6) Uani 1 1 d . . . . .
H18A H 0.165039 0.936099 0.397582 0.051 Uiso 1 1 calc R U . . .
H18B H 0.284148 1.010394 0.383894 0.051 Uiso 1 1 calc R U . . .
H18C H 0.340156 0.933958 0.426646 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0657(3) 0.90759(18) 0.26796(15) 0.0338(6) Uani 1 1 d . . . . .
H19A H 0.011177 0.861246 0.247173 0.051 Uiso 1 1 calc R U . . .
H19B H 0.060067 0.956776 0.241104 0.051 Uiso 1 1 calc R U . . .
H19C H 0.015492 0.919644 0.307563 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2799(4) 0.83140(18) 0.16883(12) 0.0316(6) Uani 1 1 d . . . . .
H20A H 0.371244 0.816366 0.144287 0.047 Uiso 1 1 calc R U . . .
H20B H 0.229232 0.880701 0.150634 0.047 Uiso 1 1 calc R U . . .
H20C H 0.205009 0.785194 0.168529 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6376(3) 0.83312(17) 0.22535(13) 0.0289(5) Uani 1 1 d . . . . .
H21A H 0.702281 0.792557 0.248429 0.043 Uiso 1 1 calc R U . . .
H21B H 0.696353 0.885099 0.221336 0.043 Uiso 1 1 calc R U . . .
H21C H 0.611015 0.811260 0.183757 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6321(4) 0.90472(17) 0.35849(13) 0.0315(6) Uani 1 1 d . . . . .
H22A H 0.603191 0.917483 0.401382 0.047 Uiso 1 1 calc R U . . .
H22B H 0.683307 0.953115 0.340219 0.047 Uiso 1 1 calc R U . . .
H22C H 0.704536 0.857426 0.358634 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4976(3) 0.61311(14) 0.29940(12) 0.0230(5) Uani 1 1 d . . . . .
C24 C 0.4024(3) 0.63011(14) 0.24556(11) 0.0230(5) Uani 1 1 d . . . . .
C25 C 0.2440(3) 0.61483(14) 0.26016(11) 0.0207(4) Uani 1 1 d . . . . .
C26 C 0.2413(3) 0.58618(13) 0.32251(11) 0.0199(4) Uani 1 1 d . . . . .
C27 C 0.3975(3) 0.58492(14) 0.34672(12) 0.0219(4) Uani 1 1 d . . . . .
C28 C 0.6738(3) 0.6115(2) 0.30259(18) 0.0412(8) Uani 1 1 d . . . . .
H28A H 0.710981 0.556124 0.291064 0.062 Uiso 1 1 calc R U . . .
H28B H 0.710579 0.624558 0.345153 0.062 Uiso 1 1 calc R U . . .
H28C H 0.715052 0.652685 0.273650 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4649(4) 0.64233(19) 0.18132(14) 0.0398(7) Uani 1 1 d . . . . .
H29A H 0.385395 0.670432 0.155008 0.060 Uiso 1 1 calc R U . . .
H29B H 0.489551 0.588230 0.163112 0.060 Uiso 1 1 calc R U . . .
H29C H 0.560353 0.676304 0.183921 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1026(4) 0.61762(17) 0.21672(15) 0.0342(6) Uani 1 1 d . . . . .
H30A H 0.020830 0.651989 0.235087 0.051 Uiso 1 1 calc R U . . .
H30B H 0.062424 0.561222 0.210065 0.051 Uiso 1 1 calc R U . . .
H30C H 0.132468 0.641476 0.176691 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1006(3) 0.55184(16) 0.35420(16) 0.0349(7) Uani 1 1 d . . . . .
H31A H 0.113975 0.558738 0.399426 0.052 Uiso 1 1 calc R U . . .
H31B H 0.089581 0.492706 0.344266 0.052 Uiso 1 1 calc R U . . .
H31C H 0.006088 0.581590 0.339631 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4481(4) 0.54911(18) 0.40839(15) 0.0390(7) Uani 1 1 d . . . . .
H32A H 0.553716 0.569235 0.419763 0.059 Uiso 1 1 calc R U . . .
H32B H 0.449503 0.488395 0.405535 0.059 Uiso 1 1 calc R U . . .
H32C H 0.374291 0.566224 0.440269 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 H1A 2.24(3) . ?
Yb1 H2A 2.17(3) . ?
Yb1 C1 2.559(2) . ?
Yb1 C2 2.552(2) . ?
Yb1 C13 2.622(2) . ?
Yb1 C14 2.626(2) . ?
Yb1 C15 2.629(2) . ?
Yb1 C16 2.638(2) . ?
Yb1 C17 2.627(2) . ?
Yb1 C23 2.606(2) . ?
Yb1 C24 2.611(2) . ?
Yb1 C25 2.615(2) . ?
Yb1 C26 2.639(2) . ?
Yb1 C27 2.637(2) . ?
Pd1 C1 2.123(2) . ?
Pd1 C2 2.123(2) . ?
Pd1 C3 2.425(2) . ?
Pd1 C4 2.413(2) . ?
Pd1 C5 2.303(2) . ?
Pd1 C6 2.352(2) . ?
Pd1 C7 2.271(2) . ?
C1 H1A 0.94(3) . ?
C1 H1B 0.94(3) . ?
C1 H1C 0.92(3) . ?
C2 H2A 1.09(3) . ?
C2 H2B 0.96(3) . ?
C2 H2C 0.93(3) . ?
C3 C4 1.382(4) . ?
C3 C7 1.457(3) . ?
C3 C8 1.492(4) . ?
C4 C5 1.467(4) . ?
C4 C9 1.497(4) . ?
C5 C6 1.408(3) . ?
C5 C10 1.497(4) . ?
C6 C7 1.419(3) . ?
C6 C11 1.492(4) . ?
C7 C12 1.496(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.426(4) . ?
C13 C17 1.414(3) . ?
C13 C18 1.501(3) . ?
C14 C15 1.418(4) . ?
C14 C19 1.496(4) . ?
C15 C16 1.426(3) . ?
C15 C20 1.503(3) . ?
C16 C17 1.414(3) . ?
C16 C21 1.499(3) . ?
C17 C22 1.505(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.420(4) . ?
C23 C27 1.416(4) . ?
C23 C28 1.499(4) . ?
C24 C25 1.413(3) . ?
C24 C29 1.502(4) . ?
C25 C26 1.415(3) . ?
C25 C30 1.503(4) . ?
C26 C27 1.415(3) . ?
C26 C31 1.498(3) . ?
C27 C32 1.496(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A Yb1 H2A 136.8(12) . . ?
C1 Yb1 H1A 21.2(9) . . ?
C1 Yb1 H2A 115.7(9) . . ?
C1 Yb1 C13 84.89(8) . . ?
C1 Yb1 C14 115.72(8) . . ?
C1 Yb1 C15 130.91(7) . . ?
C1 Yb1 C16 105.68(7) . . ?
C1 Yb1 C17 79.39(7) . . ?
C1 Yb1 C23 91.97(8) . . ?
C1 Yb1 C24 123.56(8) . . ?
C1 Yb1 C25 130.48(8) . . ?
C1 Yb1 C26 101.21(8) . . ?
C1 Yb1 C27 79.56(8) . . ?
C2 Yb1 H1A 111.9(9) . . ?
C2 Yb1 H2A 24.9(8) . . ?
C2 Yb1 C1 90.78(7) . . ?
C2 Yb1 C13 85.06(7) . . ?
C2 Yb1 C14 79.02(7) . . ?
C2 Yb1 C15 105.42(7) . . ?
C2 Yb1 C16 130.71(7) . . ?
C2 Yb1 C17 115.73(7) . . ?
C2 Yb1 C23 130.22(7) . . ?
C2 Yb1 C24 121.86(8) . . ?
C2 Yb1 C25 90.50(7) . . ?
C2 Yb1 C26 78.97(7) . . ?
C2 Yb1 C27 101.33(8) . . ?
C13 Yb1 H1A 88.7(7) . . ?
C13 Yb1 H2A 88.9(7) . . ?
C13 Yb1 C14 31.53(8) . . ?
C13 Yb1 C15 51.95(7) . . ?
C13 Yb1 C16 51.83(7) . . ?
C13 Yb1 C17 31.26(8) . . ?
C13 Yb1 C26 162.93(7) . . ?
C13 Yb1 C27 163.22(8) . . ?
C14 Yb1 H1A 119.8(7) . . ?
C14 Yb1 H2A 70.3(7) . . ?
C14 Yb1 C15 31.32(8) . . ?
C14 Yb1 C16 51.86(7) . . ?
C14 Yb1 C17 51.76(8) . . ?
C14 Yb1 C26 136.85(8) . . ?
C14 Yb1 C27 164.71(8) . . ?
C15 Yb1 H1A 122.1(8) . . ?
C15 Yb1 H2A 88.7(8) . . ?
C15 Yb1 C16 31.41(7) . . ?
C15 Yb1 C26 127.03(7) . . ?
C15 Yb1 C27 138.09(8) . . ?
C16 Yb1 H1A 92.0(8) . . ?
C16 Yb1 H2A 119.2(8) . . ?
C16 Yb1 C26 138.55(7) . . ?
C17 Yb1 H1A 72.4(7) . . ?
C17 Yb1 H2A 119.1(7) . . ?
C17 Yb1 C15 51.71(7) . . ?
C17 Yb1 C16 31.16(7) . . ?
C17 Yb1 C26 165.29(7) . . ?
C17 Yb1 C27 137.24(8) . . ?
C23 Yb1 H1A 77.1(7) . . ?
C23 Yb1 H2A 123.5(7) . . ?
C23 Yb1 C13 144.67(8) . . ?
C23 Yb1 C14 140.95(8) . . ?
C23 Yb1 C15 109.67(8) . . ?
C23 Yb1 C16 95.97(8) . . ?
C23 Yb1 C17 113.61(8) . . ?
C23 Yb1 C24 31.58(8) . . ?
C23 Yb1 C25 52.17(7) . . ?
C23 Yb1 C26 51.79(7) . . ?
C23 Yb1 C27 31.34(8) . . ?
C24 Yb1 H1A 107.7(8) . . ?
C24 Yb1 H2A 103.3(8) . . ?
C24 Yb1 C13 136.85(8) . . ?
C24 Yb1 C14 114.96(8) . . ?
C24 Yb1 C15 86.59(8) . . ?
C24 Yb1 C16 87.10(7) . . ?
C24 Yb1 C17 115.76(8) . . ?
C24 Yb1 C25 31.37(8) . . ?
C24 Yb1 C26 51.60(7) . . ?
C24 Yb1 C27 51.73(8) . . ?
C25 Yb1 H1A 125.2(7) . . ?
C25 Yb1 H2A 73.7(7) . . ?
C25 Yb1 C13 144.47(8) . . ?
C25 Yb1 C14 113.08(8) . . ?
C25 Yb1 C15 96.06(7) . . ?
C25 Yb1 C16 110.43(7) . . ?
C25 Yb1 C17 141.58(8) . . ?
C25 Yb1 C26 31.25(8) . . ?
C25 Yb1 C27 51.76(8) . . ?
C26 Yb1 H1A 102.8(7) . . ?
C26 Yb1 H2A 74.1(7) . . ?
C27 Yb1 H1A 74.5(7) . . ?
C27 Yb1 H2A 103.5(7) . . ?
C27 Yb1 C16 126.96(8) . . ?
C27 Yb1 C26 31.10(8) . . ?
C1 Pd1 Yb1 59.30(7) . . ?
C1 Pd1 C3 102.60(9) . . ?
C1 Pd1 C4 134.91(10) . . ?
C1 Pd1 C5 149.06(9) . . ?
C1 Pd1 C6 115.20(9) . . ?
C1 Pd1 C7 90.66(9) . . ?
C2 Pd1 Yb1 59.13(6) . . ?
C2 Pd1 C1 117.93(9) . . ?
C2 Pd1 C3 126.26(9) . . ?
C2 Pd1 C4 96.28(9) . . ?
C2 Pd1 C5 92.53(9) . . ?
C2 Pd1 C6 121.83(9) . . ?
C2 Pd1 C7 151.33(9) . . ?
C3 Pd1 Yb1 148.13(6) . . ?
C4 Pd1 Yb1 147.66(6) . . ?
C4 Pd1 C3 33.19(9) . . ?
C5 Pd1 Yb1 148.86(6) . . ?
C5 Pd1 C3 58.24(9) . . ?
C5 Pd1 C4 36.14(10) . . ?
C5 Pd1 C6 35.19(9) . . ?
C6 Pd1 Yb1 150.76(6) . . ?
C6 Pd1 C3 58.66(9) . . ?
C6 Pd1 C4 58.63(9) . . ?
C7 Pd1 Yb1 149.46(6) . . ?
C7 Pd1 C3 35.95(8) . . ?
C7 Pd1 C4 58.30(8) . . ?
C7 Pd1 C5 59.32(8) . . ?
C7 Pd1 C6 35.70(8) . . ?
Yb1 C1 H1A 60(2) . . ?
Yb1 C1 H1B 132(2) . . ?
Yb1 C1 H1C 121(2) . . ?
H1A C1 H1B 101(3) . . ?
H1A C1 H1C 107(3) . . ?
Pd1 C1 Yb1 75.18(7) . . ?
Pd1 C1 H1A 134(2) . . ?
Pd1 C1 H1B 102(2) . . ?
Pd1 C1 H1C 105(2) . . ?
H1B C1 H1C 106(3) . . ?
Yb1 C2 H2A 57.7(18) . . ?
Yb1 C2 H2B 140(2) . . ?
Yb1 C2 H2C 121(2) . . ?
H2A C2 H2B 105(2) . . ?
H2A C2 H2C 106(2) . . ?
Pd1 C2 Yb1 75.31(7) . . ?
Pd1 C2 H2A 132.2(18) . . ?
Pd1 C2 H2B 106(2) . . ?
Pd1 C2 H2C 105(2) . . ?
H2B C2 H2C 97(3) . . ?
C4 C3 Pd1 72.91(13) . . ?
C4 C3 C7 107.2(2) . . ?
C4 C3 C8 128.9(3) . . ?
C7 C3 Pd1 66.24(12) . . ?
C7 C3 C8 123.9(3) . . ?
C8 C3 Pd1 124.14(18) . . ?
C3 C4 Pd1 73.90(14) . . ?
C3 C4 C5 107.9(2) . . ?
C3 C4 C9 127.9(3) . . ?
C5 C4 Pd1 67.85(12) . . ?
C5 C4 C9 124.2(3) . . ?
C9 C4 Pd1 124.30(18) . . ?
C4 C5 Pd1 76.01(14) . . ?
C4 C5 C10 124.1(3) . . ?
C6 C5 Pd1 74.30(13) . . ?
C6 C5 C4 108.5(2) . . ?
C6 C5 C10 126.5(3) . . ?
C10 C5 Pd1 124.01(17) . . ?
C5 C6 Pd1 70.51(13) . . ?
C5 C6 C7 106.4(2) . . ?
C5 C6 C11 127.3(2) . . ?
C7 C6 Pd1 69.03(12) . . ?
C7 C6 C11 126.3(2) . . ?
C11 C6 Pd1 124.03(17) . . ?
C3 C7 Pd1 77.82(13) . . ?
C3 C7 C12 124.0(2) . . ?
C6 C7 Pd1 75.27(13) . . ?
C6 C7 C3 109.0(2) . . ?
C6 C7 C12 125.4(2) . . ?
C12 C7 Pd1 125.01(17) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Yb1 74.37(13) . . ?
C14 C13 C18 125.5(2) . . ?
C17 C13 Yb1 74.58(12) . . ?
C17 C13 C14 107.7(2) . . ?
C17 C13 C18 126.6(2) . . ?
C18 C13 Yb1 121.52(16) . . ?
C13 C14 Yb1 74.10(12) . . ?
C13 C14 C19 127.5(2) . . ?
C15 C14 Yb1 74.49(13) . . ?
C15 C14 C13 108.0(2) . . ?
C15 C14 C19 123.9(2) . . ?
C19 C14 Yb1 124.83(16) . . ?
C14 C15 Yb1 74.19(13) . . ?
C14 C15 C16 108.0(2) . . ?
C14 C15 C20 123.9(2) . . ?
C16 C15 Yb1 74.61(12) . . ?
C16 C15 C20 127.3(2) . . ?
C20 C15 Yb1 125.20(16) . . ?
C15 C16 Yb1 73.97(12) . . ?
C15 C16 C21 127.4(2) . . ?
C17 C16 Yb1 74.02(12) . . ?
C17 C16 C15 107.6(2) . . ?
C17 C16 C21 123.8(2) . . ?
C21 C16 Yb1 127.46(16) . . ?
C13 C17 Yb1 74.16(12) . . ?
C13 C17 C22 127.0(2) . . ?
C16 C17 Yb1 74.82(12) . . ?
C16 C17 C13 108.7(2) . . ?
C16 C17 C22 123.5(2) . . ?
C22 C17 Yb1 125.00(16) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Yb1 74.42(13) . . ?
C24 C23 C28 126.1(3) . . ?
C27 C23 Yb1 75.56(13) . . ?
C27 C23 C24 107.7(2) . . ?
C27 C23 C28 125.5(3) . . ?
C28 C23 Yb1 123.55(17) . . ?
C23 C24 Yb1 74.00(13) . . ?
C23 C24 C29 124.3(3) . . ?
C25 C24 Yb1 74.47(13) . . ?
C25 C24 C23 108.3(2) . . ?
C25 C24 C29 126.0(3) . . ?
C29 C24 Yb1 128.33(17) . . ?
C24 C25 Yb1 74.16(13) . . ?
C24 C25 C26 107.8(2) . . ?
C24 C25 C30 127.6(2) . . ?
C26 C25 Yb1 75.33(13) . . ?
C26 C25 C30 124.2(2) . . ?
C30 C25 Yb1 121.96(16) . . ?
C25 C26 Yb1 73.43(12) . . ?
C25 C26 C31 125.6(2) . . ?
C27 C26 Yb1 74.37(13) . . ?
C27 C26 C25 108.2(2) . . ?
C27 C26 C31 125.6(2) . . ?
C31 C26 Yb1 124.67(16) . . ?
C23 C27 Yb1 73.10(13) . . ?
C23 C27 C32 126.3(3) . . ?
C26 C27 Yb1 74.53(12) . . ?
C26 C27 C23 108.0(2) . . ?
C26 C27 C32 125.2(3) . . ?
C32 C27 Yb1 124.45(17) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 C13 C14 C15 -67.38(16) . . . . ?
Yb1 C13 C14 C19 122.0(2) . . . . ?
Yb1 C13 C17 C16 67.44(15) . . . . ?
Yb1 C13 C17 C22 -122.2(2) . . . . ?
Yb1 C14 C15 C16 -67.54(15) . . . . ?
Yb1 C14 C15 C20 122.1(2) . . . . ?
Yb1 C15 C16 C17 -66.93(15) . . . . ?
Yb1 C15 C16 C21 125.2(2) . . . . ?
Yb1 C16 C17 C13 -67.01(15) . . . . ?
Yb1 C16 C17 C22 122.2(2) . . . . ?
Yb1 C23 C24 C25 -67.17(16) . . . . ?
Yb1 C23 C24 C29 125.8(2) . . . . ?
Yb1 C23 C27 C26 66.92(15) . . . . ?
Yb1 C23 C27 C32 -120.7(2) . . . . ?
Yb1 C24 C25 C26 -68.43(15) . . . . ?
Yb1 C24 C25 C30 118.4(2) . . . . ?
Yb1 C25 C26 C27 -66.80(15) . . . . ?
Yb1 C25 C26 C31 121.1(2) . . . . ?
Yb1 C26 C27 C23 -65.97(15) . . . . ?
Yb1 C26 C27 C32 121.5(2) . . . . ?
Pd1 C3 C4 C5 59.63(16) . . . . ?
Pd1 C3 C4 C9 -121.2(3) . . . . ?
Pd1 C3 C7 C6 -69.55(16) . . . . ?
Pd1 C3 C7 C12 124.2(2) . . . . ?
Pd1 C4 C5 C6 67.81(16) . . . . ?
Pd1 C4 C5 C10 -121.8(2) . . . . ?
Pd1 C5 C6 C7 60.01(16) . . . . ?
Pd1 C5 C6 C11 -118.5(2) . . . . ?
Pd1 C6 C7 C3 71.26(16) . . . . ?
Pd1 C6 C7 C12 -122.8(2) . . . . ?
C3 C4 C5 Pd1 -63.50(17) . . . . ?
C3 C4 C5 C6 4.3(3) . . . . ?
C3 C4 C5 C10 174.7(2) . . . . ?
C4 C3 C7 Pd1 61.83(17) . . . . ?
C4 C3 C7 C6 -7.7(3) . . . . ?
C4 C3 C7 C12 -173.9(2) . . . . ?
C4 C5 C6 Pd1 -68.96(16) . . . . ?
C4 C5 C6 C7 -8.9(3) . . . . ?
C4 C5 C6 C11 172.6(2) . . . . ?
C5 C6 C7 Pd1 -60.98(16) . . . . ?
C5 C6 C7 C3 10.3(3) . . . . ?
C5 C6 C7 C12 176.3(2) . . . . ?
C7 C3 C4 Pd1 -57.57(16) . . . . ?
C7 C3 C4 C5 2.1(3) . . . . ?
C7 C3 C4 C9 -178.8(2) . . . . ?
C8 C3 C4 Pd1 120.4(3) . . . . ?
C8 C3 C4 C5 -180.0(2) . . . . ?
C8 C3 C4 C9 -0.8(4) . . . . ?
C8 C3 C7 Pd1 -116.3(2) . . . . ?
C8 C3 C7 C6 174.2(2) . . . . ?
C8 C3 C7 C12 7.9(4) . . . . ?
C9 C4 C5 Pd1 117.3(2) . . . . ?
C9 C4 C5 C6 -174.9(2) . . . . ?
C9 C4 C5 C10 -4.5(4) . . . . ?
C10 C5 C6 Pd1 121.0(3) . . . . ?
C10 C5 C6 C7 -179.0(2) . . . . ?
C10 C5 C6 C11 2.5(4) . . . . ?
C11 C6 C7 Pd1 117.5(2) . . . . ?
C11 C6 C7 C3 -171.2(2) . . . . ?
C11 C6 C7 C12 -5.2(4) . . . . ?
C13 C14 C15 Yb1 67.12(15) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C13 C14 C15 C20 -170.8(2) . . . . ?
C14 C13 C17 Yb1 -67.59(15) . . . . ?
C14 C13 C17 C16 -0.1(2) . . . . ?
C14 C13 C17 C22 170.2(2) . . . . ?
C14 C15 C16 Yb1 67.26(15) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C14 C15 C16 C21 -167.5(2) . . . . ?
C15 C16 C17 Yb1 66.90(15) . . . . ?
C15 C16 C17 C13 -0.1(2) . . . . ?
C15 C16 C17 C22 -170.9(2) . . . . ?
C17 C13 C14 Yb1 67.73(15) . . . . ?
C17 C13 C14 C15 0.3(2) . . . . ?
C17 C13 C14 C19 -170.3(2) . . . . ?
C18 C13 C14 Yb1 -117.9(2) . . . . ?
C18 C13 C14 C15 174.8(2) . . . . ?
C18 C13 C14 C19 4.1(4) . . . . ?
C18 C13 C17 Yb1 118.1(2) . . . . ?
C18 C13 C17 C16 -174.5(2) . . . . ?
C18 C13 C17 C22 -4.1(4) . . . . ?
C19 C14 C15 Yb1 -121.8(2) . . . . ?
C19 C14 C15 C16 170.6(2) . . . . ?
C19 C14 C15 C20 0.3(4) . . . . ?
C20 C15 C16 Yb1 -122.8(2) . . . . ?
C20 C15 C16 C17 170.3(2) . . . . ?
C20 C15 C16 C21 2.4(4) . . . . ?
C21 C16 C17 Yb1 -124.7(2) . . . . ?
C21 C16 C17 C13 168.3(2) . . . . ?
C21 C16 C17 C22 -2.5(4) . . . . ?
C23 C24 C25 Yb1 66.86(16) . . . . ?
C23 C24 C25 C26 -1.6(3) . . . . ?
C23 C24 C25 C30 -174.7(2) . . . . ?
C24 C23 C27 Yb1 -68.09(16) . . . . ?
C24 C23 C27 C26 -1.2(2) . . . . ?
C24 C23 C27 C32 171.2(2) . . . . ?
C24 C25 C26 Yb1 67.64(15) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C24 C25 C26 C31 -171.2(2) . . . . ?
C25 C26 C27 Yb1 66.17(15) . . . . ?
C25 C26 C27 C23 0.2(2) . . . . ?
C25 C26 C27 C32 -172.3(2) . . . . ?
C27 C23 C24 Yb1 68.87(16) . . . . ?
C27 C23 C24 C25 1.7(3) . . . . ?
C27 C23 C24 C29 -165.3(2) . . . . ?
C28 C23 C24 Yb1 -120.5(2) . . . . ?
C28 C23 C24 C25 172.4(2) . . . . ?
C28 C23 C24 C29 5.4(4) . . . . ?
C28 C23 C27 Yb1 121.2(2) . . . . ?
C28 C23 C27 C26 -171.9(2) . . . . ?
C28 C23 C27 C32 0.5(4) . . . . ?
C29 C24 C25 Yb1 -126.4(3) . . . . ?
C29 C24 C25 C26 165.1(2) . . . . ?
C29 C24 C25 C30 -8.0(4) . . . . ?
C30 C25 C26 Yb1 -118.9(2) . . . . ?
C30 C25 C26 C27 174.3(2) . . . . ?
C30 C25 C26 C31 2.2(4) . . . . ?
C31 C26 C27 Yb1 -121.7(2) . . . . ?
C31 C26 C27 C23 172.3(2) . . . . ?
C31 C26 C27 C32 -0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# ===END of CIF

####################################################################### 
# 
# 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_5
_audit_block_doi                 10.5517/ccdc.csd.cc2dc31y
_database_code_depnum_ccdc_archive 'CCDC 2215199'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-n4fbb 2022
loop_
_audit_author_name
_audit_author_address
'Valeriu Cemortan'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2

#==============================================================================
# start Validation Reply Form
_vrf_PLAT971_5                   
;
PROBLEM: Check Calcd Resid. Dens.  0.77Ang From Yb1             3.65 eA-3  
RESPONSE: Suboptimal absorption correction and Fourier truncation error may be
responsible for the residual density close to the heavy element.
;
# end Validation Reply Form
#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H68 N2 Pd Yb2, 2(C7 H8)'
_chemical_formula_sum            'C64 H84 N2 Pd Yb2'
_chemical_formula_weight         1333.81
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.7166(4)
_cell_length_b                   13.6208(3)
_cell_length_c                   26.5397(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.6370(10)
_cell_angle_gamma                90
_cell_volume                     5679.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8465
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      24.523
_cell_measurement_theta_min      2.564
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    3.619
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.7192.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21838
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.482
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5879
_reflns_number_total             6389
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.875
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+32.3744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.57653(2) 0.22054(2) 0.65088(2) 0.01780(6) Uani 1 1 d . . . . .
Pd1 Pd 0.500000 0.22570(3) 0.750000 0.02147(9) Uani 1 2 d S T P . .
N1 N 0.6834(2) 0.2204(2) 0.71054(12) 0.0227(6) Uani 1 1 d . . . . .
C1 C 0.6323(2) 0.2272(2) 0.75087(14) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.6744(3) 0.2364(3) 0.79855(15) 0.0305(8) Uani 1 1 d . . . . .
H2 H 0.641308 0.242128 0.827816 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7619(3) 0.2372(3) 0.80375(17) 0.0368(10) Uani 1 1 d . . . . .
H3 H 0.788506 0.243128 0.836212 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8111(3) 0.2292(3) 0.76123(17) 0.0335(9) Uani 1 1 d . . . . .
H4 H 0.871517 0.229112 0.763817 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7692(2) 0.2214(3) 0.71552(16) 0.0267(8) Uani 1 1 d . . . . .
H5 H 0.801803 0.216580 0.686025 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6524(2) 0.3683(3) 0.60837(14) 0.0236(7) Uani 1 1 d . . . . .
C7 C 0.5833(2) 0.3470(3) 0.57431(14) 0.0248(7) Uani 1 1 d . . . . .
C8 C 0.5068(2) 0.3673(3) 0.59930(14) 0.0238(7) Uani 1 1 d . . . . .
C9 C 0.5284(2) 0.4064(3) 0.64769(14) 0.0236(7) Uani 1 1 d . . . . .
C10 C 0.6182(2) 0.4068(3) 0.65340(14) 0.0242(7) Uani 1 1 d . . . . .
C11 C 0.7449(2) 0.3596(3) 0.59671(16) 0.0320(9) Uani 1 1 d . . . . .
H11A H 0.778951 0.358477 0.628235 0.048 Uiso 1 1 calc R U . . .
H11B H 0.761945 0.415820 0.576289 0.048 Uiso 1 1 calc R U . . .
H11C H 0.754381 0.298707 0.577985 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5903(3) 0.3315(3) 0.51841(15) 0.0367(9) Uani 1 1 d . . . . .
H12A H 0.646190 0.303611 0.511378 0.055 Uiso 1 1 calc R U . . .
H12B H 0.583643 0.394533 0.500953 0.055 Uiso 1 1 calc R U . . .
H12C H 0.545587 0.286221 0.506519 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4191(3) 0.3689(3) 0.57439(16) 0.0332(9) Uani 1 1 d . . . . .
H13A H 0.418726 0.327477 0.544187 0.050 Uiso 1 1 calc R U . . .
H13B H 0.404229 0.436382 0.564881 0.050 Uiso 1 1 calc R U . . .
H13C H 0.377431 0.343772 0.597973 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4660(3) 0.4515(3) 0.68277(16) 0.0316(9) Uani 1 1 d . . . . .
H14A H 0.411728 0.462792 0.664568 0.047 Uiso 1 1 calc R U . . .
H14B H 0.488477 0.514104 0.695506 0.047 Uiso 1 1 calc R U . . .
H14C H 0.456989 0.406876 0.711102 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6681(3) 0.4526(3) 0.69635(15) 0.0300(8) Uani 1 1 d . . . . .
H15A H 0.642224 0.435010 0.728268 0.045 Uiso 1 1 calc R U . . .
H15B H 0.667929 0.524138 0.692479 0.045 Uiso 1 1 calc R U . . .
H15C H 0.726900 0.428499 0.696347 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6516(2) 0.0542(3) 0.62658(15) 0.0266(8) Uani 1 1 d . . . . .
C17 C 0.6146(3) 0.0894(3) 0.58105(14) 0.0280(8) Uani 1 1 d . . . . .
C18 C 0.5246(2) 0.0874(3) 0.58553(15) 0.0272(8) Uani 1 1 d . . . . .
C19 C 0.5069(2) 0.0498(3) 0.63379(15) 0.0269(8) Uani 1 1 d . . . . .
C20 C 0.5850(2) 0.0289(3) 0.65915(15) 0.0261(8) Uani 1 1 d . . . . .
C21 C 0.7439(3) 0.0319(4) 0.6363(2) 0.0451(12) Uani 1 1 d . . . . .
H21A H 0.778716 0.077055 0.616857 0.068 Uiso 1 1 calc R U . . .
H21B H 0.755727 -0.035834 0.626168 0.068 Uiso 1 1 calc R U . . .
H21C H 0.757806 0.039792 0.672334 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6636(3) 0.1042(3) 0.53375(17) 0.0442(11) Uani 1 1 d . . . . .
H22A H 0.624605 0.125598 0.506429 0.066 Uiso 1 1 calc R U . . .
H22B H 0.690615 0.042297 0.524323 0.066 Uiso 1 1 calc R U . . .
H22C H 0.707417 0.154395 0.539682 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4587(3) 0.1057(4) 0.54419(18) 0.0454(12) Uani 1 1 d . . . . .
H23A H 0.415321 0.150819 0.556415 0.068 Uiso 1 1 calc R U . . .
H23B H 0.431904 0.043458 0.534254 0.068 Uiso 1 1 calc R U . . .
H23C H 0.486130 0.134862 0.515045 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4193(3) 0.0253(3) 0.6526(2) 0.0423(11) Uani 1 1 d . . . . .
H24A H 0.412224 0.055048 0.685837 0.063 Uiso 1 1 calc R U . . .
H24B H 0.413242 -0.046112 0.655191 0.063 Uiso 1 1 calc R U . . .
H24C H 0.375844 0.051104 0.628935 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5972(3) -0.0202(3) 0.70933(17) 0.0431(11) Uani 1 1 d . . . . .
H25A H 0.652881 -0.002178 0.724080 0.065 Uiso 1 1 calc R U . . .
H25B H 0.594310 -0.091584 0.704965 0.065 Uiso 1 1 calc R U . . .
H25C H 0.552304 0.001026 0.731798 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5480(3) 0.7263(4) 0.59798(18) 0.0401(10) Uani 1 1 d . . . . .
C27 C 0.5937(3) 0.8090(3) 0.58432(16) 0.0385(10) Uani 1 1 d . . . . .
H27 H 0.570749 0.872611 0.589391 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6724(3) 0.7983(4) 0.56339(18) 0.0447(12) Uani 1 1 d . . . . .
H28 H 0.703092 0.855068 0.553860 0.054 Uiso 1 1 calc R U . . .
C29 C 0.7071(3) 0.7074(4) 0.55607(18) 0.0488(12) Uani 1 1 d . . . . .
H29 H 0.761791 0.701290 0.542049 0.059 Uiso 1 1 calc R U . . .
C30 C 0.6625(4) 0.6256(4) 0.56910(19) 0.0486(12) Uani 1 1 d . . . . .
H30 H 0.686082 0.562321 0.563831 0.058 Uiso 1 1 calc R U . . .
C31 C 0.5824(3) 0.6345(3) 0.59014(18) 0.0431(11) Uani 1 1 d . . . . .
H31 H 0.551542 0.577376 0.599036 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4628(4) 0.7359(6) 0.6204(3) 0.078(2) Uani 1 1 d . . . . .
H32A H 0.469406 0.740334 0.657171 0.118 Uiso 1 1 calc R U . . .
H32B H 0.428205 0.678276 0.611454 0.118 Uiso 1 1 calc R U . . .
H32C H 0.434690 0.795248 0.607396 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Pd1 2.92441(15) . ?
Yb1 N1 2.275(3) . ?
Yb1 C1 2.772(4) . ?
Yb1 C6 2.612(3) . ?
Yb1 C7 2.668(4) . ?
Yb1 C8 2.643(4) . ?
Yb1 C9 2.643(3) . ?
Yb1 C10 2.620(3) . ?
Yb1 C16 2.643(3) . ?
Yb1 C17 2.655(3) . ?
Yb1 C18 2.624(4) . ?
Yb1 C19 2.604(3) . ?
Yb1 C20 2.623(4) . ?
Pd1 C1 2.079(4) . ?
Pd1 C1 2.079(4) 2_656 ?
N1 C1 1.359(5) . ?
N1 C5 1.352(5) . ?
C1 C2 1.417(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(5) . ?
C6 C10 1.424(5) . ?
C6 C11 1.501(5) . ?
C7 C8 1.416(5) . ?
C7 C12 1.506(5) . ?
C8 C9 1.423(5) . ?
C8 C13 1.512(5) . ?
C9 C10 1.414(5) . ?
C9 C14 1.503(5) . ?
C10 C15 1.502(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.410(6) . ?
C16 C20 1.420(5) . ?
C16 C21 1.498(5) . ?
C17 C18 1.423(5) . ?
C17 C22 1.505(5) . ?
C18 C19 1.414(6) . ?
C18 C23 1.508(5) . ?
C19 C20 1.412(5) . ?
C19 C24 1.515(5) . ?
C20 C25 1.498(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.388(7) . ?
C26 C31 1.381(6) . ?
C26 C32 1.487(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.366(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(7) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 Pd1 71.84(8) . . ?
N1 Yb1 C1 29.18(11) . . ?
N1 Yb1 C6 87.95(11) . . ?
N1 Yb1 C7 119.09(11) . . ?
N1 Yb1 C8 130.39(11) . . ?
N1 Yb1 C9 103.17(11) . . ?
N1 Yb1 C10 78.71(11) . . ?
N1 Yb1 C16 80.98(11) . . ?
N1 Yb1 C17 107.98(12) . . ?
N1 Yb1 C18 131.99(11) . . ?
N1 Yb1 C19 114.75(12) . . ?
N1 Yb1 C20 84.62(11) . . ?
C1 Yb1 Pd1 42.70(8) . . ?
C6 Yb1 Pd1 125.07(8) . . ?
C6 Yb1 C1 104.63(11) . . ?
C6 Yb1 C7 31.26(11) . . ?
C6 Yb1 C8 51.76(11) . . ?
C6 Yb1 C9 51.80(11) . . ?
C6 Yb1 C10 31.59(11) . . ?
C6 Yb1 C16 110.03(12) . . ?
C6 Yb1 C17 95.86(12) . . ?
C6 Yb1 C18 112.61(12) . . ?
C6 Yb1 C20 141.30(12) . . ?
C7 Yb1 Pd1 134.10(8) . . ?
C7 Yb1 C1 133.61(11) . . ?
C8 Yb1 Pd1 105.82(8) . . ?
C8 Yb1 C1 125.89(11) . . ?
C8 Yb1 C7 30.93(11) . . ?
C8 Yb1 C9 31.23(11) . . ?
C8 Yb1 C17 104.22(12) . . ?
C9 Yb1 Pd1 83.18(8) . . ?
C9 Yb1 C1 94.69(11) . . ?
C9 Yb1 C7 51.31(11) . . ?
C9 Yb1 C17 133.80(12) . . ?
C10 Yb1 Pd1 93.59(8) . . ?
C10 Yb1 C1 82.66(11) . . ?
C10 Yb1 C7 51.63(11) . . ?
C10 Yb1 C8 51.72(11) . . ?
C10 Yb1 C9 31.16(12) . . ?
C10 Yb1 C16 136.31(12) . . ?
C10 Yb1 C17 127.45(12) . . ?
C10 Yb1 C18 139.37(12) . . ?
C10 Yb1 C20 161.71(12) . . ?
C16 Yb1 Pd1 115.99(9) . . ?
C16 Yb1 C1 97.49(11) . . ?
C16 Yb1 C7 109.85(12) . . ?
C16 Yb1 C8 134.70(12) . . ?
C16 Yb1 C9 160.50(12) . . ?
C16 Yb1 C17 30.87(12) . . ?
C17 Yb1 Pd1 138.67(9) . . ?
C17 Yb1 C1 128.22(11) . . ?
C17 Yb1 C7 83.56(12) . . ?
C18 Yb1 Pd1 118.89(9) . . ?
C18 Yb1 C1 137.66(11) . . ?
C18 Yb1 C7 87.77(12) . . ?
C18 Yb1 C8 93.67(12) . . ?
C18 Yb1 C9 123.91(12) . . ?
C18 Yb1 C16 51.58(12) . . ?
C18 Yb1 C17 31.28(12) . . ?
C19 Yb1 Pd1 89.80(9) . . ?
C19 Yb1 C1 108.40(11) . . ?
C19 Yb1 C6 143.86(12) . . ?
C19 Yb1 C7 117.98(12) . . ?
C19 Yb1 C8 114.78(12) . . ?
C19 Yb1 C9 137.01(12) . . ?
C19 Yb1 C10 166.48(12) . . ?
C19 Yb1 C16 51.72(12) . . ?
C19 Yb1 C17 51.66(12) . . ?
C19 Yb1 C18 31.39(12) . . ?
C19 Yb1 C20 31.34(12) . . ?
C20 Yb1 Pd1 88.27(8) . . ?
C20 Yb1 C1 86.47(11) . . ?
C20 Yb1 C7 134.67(12) . . ?
C20 Yb1 C8 144.63(12) . . ?
C20 Yb1 C9 165.92(12) . . ?
C20 Yb1 C16 31.28(12) . . ?
C20 Yb1 C17 51.45(12) . . ?
C20 Yb1 C18 51.77(12) . . ?
Yb1 Pd1 Yb1 177.247(15) . 2_656 ?
C1 Pd1 Yb1 115.29(10) . 2_656 ?
C1 Pd1 Yb1 64.74(10) 2_656 2_656 ?
C1 Pd1 Yb1 64.74(10) . . ?
C1 Pd1 Yb1 115.29(10) 2_656 . ?
C1 Pd1 C1 178.90(18) . 2_656 ?
C1 N1 Yb1 96.2(2) . . ?
C5 N1 Yb1 141.5(3) . . ?
C5 N1 C1 122.2(3) . . ?
Pd1 C1 Yb1 72.56(11) . . ?
N1 C1 Yb1 54.66(18) . . ?
N1 C1 Pd1 127.1(3) . . ?
N1 C1 C2 116.0(3) . . ?
C2 C1 Yb1 170.0(3) . . ?
C2 C1 Pd1 116.9(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 Yb1 76.5(2) . . ?
C7 C6 C10 108.0(3) . . ?
C7 C6 C11 125.4(3) . . ?
C10 C6 Yb1 74.5(2) . . ?
C10 C6 C11 126.4(3) . . ?
C11 C6 Yb1 119.0(2) . . ?
C6 C7 Yb1 72.2(2) . . ?
C6 C7 C12 125.3(3) . . ?
C8 C7 Yb1 73.6(2) . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 C12 125.2(4) . . ?
C12 C7 Yb1 131.7(3) . . ?
C7 C8 Yb1 75.5(2) . . ?
C7 C8 C9 108.2(3) . . ?
C7 C8 C13 125.0(3) . . ?
C9 C8 Yb1 74.4(2) . . ?
C9 C8 C13 125.5(3) . . ?
C13 C8 Yb1 126.6(3) . . ?
C8 C9 Yb1 74.4(2) . . ?
C8 C9 C14 124.7(3) . . ?
C10 C9 Yb1 73.52(19) . . ?
C10 C9 C8 108.1(3) . . ?
C10 C9 C14 126.8(4) . . ?
C14 C9 Yb1 124.2(2) . . ?
C6 C10 Yb1 73.9(2) . . ?
C6 C10 C15 126.0(3) . . ?
C9 C10 Yb1 75.3(2) . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 C15 125.5(3) . . ?
C15 C10 Yb1 123.1(2) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Yb1 75.0(2) . . ?
C17 C16 C20 108.1(3) . . ?
C17 C16 C21 126.2(4) . . ?
C20 C16 Yb1 73.6(2) . . ?
C20 C16 C21 125.0(4) . . ?
C21 C16 Yb1 124.7(3) . . ?
C16 C17 Yb1 74.1(2) . . ?
C16 C17 C18 108.0(3) . . ?
C16 C17 C22 123.5(4) . . ?
C18 C17 Yb1 73.2(2) . . ?
C18 C17 C22 127.3(4) . . ?
C22 C17 Yb1 128.6(3) . . ?
C17 C18 Yb1 75.6(2) . . ?
C17 C18 C23 126.8(4) . . ?
C19 C18 Yb1 73.5(2) . . ?
C19 C18 C17 107.7(3) . . ?
C19 C18 C23 124.8(4) . . ?
C23 C18 Yb1 124.1(3) . . ?
C18 C19 Yb1 75.1(2) . . ?
C18 C19 C24 125.6(4) . . ?
C20 C19 Yb1 75.1(2) . . ?
C20 C19 C18 108.3(3) . . ?
C20 C19 C24 125.7(4) . . ?
C24 C19 Yb1 121.4(2) . . ?
C16 C20 Yb1 75.1(2) . . ?
C16 C20 C25 124.9(4) . . ?
C19 C20 Yb1 73.6(2) . . ?
C19 C20 C16 107.9(3) . . ?
C19 C20 C25 127.0(4) . . ?
C25 C20 Yb1 121.6(3) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C32 120.8(5) . . ?
C31 C26 C27 119.2(5) . . ?
C31 C26 C32 120.0(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(5) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(5) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.0(5) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 N1 C1 Pd1 4.1(3) . . . . ?
Yb1 N1 C1 C2 -175.8(3) . . . . ?
Yb1 N1 C5 C4 174.3(3) . . . . ?
Yb1 C1 C2 C3 -21.0(18) . . . . ?
Yb1 C6 C7 C8 65.5(3) . . . . ?
Yb1 C6 C7 C12 -129.0(4) . . . . ?
Yb1 C6 C10 C9 -68.2(2) . . . . ?
Yb1 C6 C10 C15 119.5(4) . . . . ?
Yb1 C7 C8 C9 67.8(2) . . . . ?
Yb1 C7 C8 C13 -124.8(4) . . . . ?
Yb1 C8 C9 C10 66.4(2) . . . . ?
Yb1 C8 C9 C14 -121.1(3) . . . . ?
Yb1 C9 C10 C6 67.3(2) . . . . ?
Yb1 C9 C10 C15 -120.5(4) . . . . ?
Yb1 C16 C17 C18 -65.9(3) . . . . ?
Yb1 C16 C17 C22 126.1(4) . . . . ?
Yb1 C16 C20 C19 66.9(2) . . . . ?
Yb1 C16 C20 C25 -118.4(4) . . . . ?
Yb1 C17 C18 C19 -67.1(2) . . . . ?
Yb1 C17 C18 C23 122.0(4) . . . . ?
Yb1 C18 C19 C20 -68.3(2) . . . . ?
Yb1 C18 C19 C24 118.2(4) . . . . ?
Yb1 C19 C20 C16 -67.9(3) . . . . ?
Yb1 C19 C20 C25 117.5(4) . . . . ?
Pd1 C1 C2 C3 179.3(3) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
C1 N1 C5 C4 0.1(6) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 N1 -0.6(6) . . . . ?
C5 N1 C1 Yb1 176.4(4) . . . . ?
C5 N1 C1 Pd1 -179.5(3) . . . . ?
C5 N1 C1 C2 0.6(5) . . . . ?
C6 C7 C8 Yb1 -64.6(2) . . . . ?
C6 C7 C8 C9 3.2(4) . . . . ?
C6 C7 C8 C13 170.6(4) . . . . ?
C7 C6 C10 Yb1 69.9(2) . . . . ?
C7 C6 C10 C9 1.7(4) . . . . ?
C7 C6 C10 C15 -170.5(3) . . . . ?
C7 C8 C9 Yb1 -68.6(3) . . . . ?
C7 C8 C9 C10 -2.2(4) . . . . ?
C7 C8 C9 C14 170.3(3) . . . . ?
C8 C9 C10 Yb1 -66.9(2) . . . . ?
C8 C9 C10 C6 0.3(4) . . . . ?
C8 C9 C10 C15 172.6(3) . . . . ?
C10 C6 C7 Yb1 -68.5(2) . . . . ?
C10 C6 C7 C8 -3.1(4) . . . . ?
C10 C6 C7 C12 162.5(4) . . . . ?
C11 C6 C7 Yb1 116.2(4) . . . . ?
C11 C6 C7 C8 -178.3(3) . . . . ?
C11 C6 C7 C12 -12.8(6) . . . . ?
C11 C6 C10 Yb1 -114.9(4) . . . . ?
C11 C6 C10 C9 176.9(3) . . . . ?
C11 C6 C10 C15 4.6(6) . . . . ?
C12 C7 C8 Yb1 129.9(4) . . . . ?
C12 C7 C8 C9 -162.3(4) . . . . ?
C12 C7 C8 C13 5.1(6) . . . . ?
C13 C8 C9 Yb1 124.2(4) . . . . ?
C13 C8 C9 C10 -169.5(4) . . . . ?
C13 C8 C9 C14 3.0(6) . . . . ?
C14 C9 C10 Yb1 120.7(4) . . . . ?
C14 C9 C10 C6 -172.0(3) . . . . ?
C14 C9 C10 C15 0.3(6) . . . . ?
C16 C17 C18 Yb1 66.5(3) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C16 C17 C18 C23 -171.5(4) . . . . ?
C17 C16 C20 Yb1 -67.7(3) . . . . ?
C17 C16 C20 C19 -0.8(4) . . . . ?
C17 C16 C20 C25 173.9(4) . . . . ?
C17 C18 C19 Yb1 68.4(2) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C17 C18 C19 C24 -173.4(3) . . . . ?
C18 C19 C20 Yb1 68.3(2) . . . . ?
C18 C19 C20 C16 0.4(4) . . . . ?
C18 C19 C20 C25 -174.2(4) . . . . ?
C20 C16 C17 Yb1 66.7(2) . . . . ?
C20 C16 C17 C18 0.8(4) . . . . ?
C20 C16 C17 C22 -167.2(4) . . . . ?
C21 C16 C17 Yb1 -122.3(4) . . . . ?
C21 C16 C17 C18 171.8(4) . . . . ?
C21 C16 C17 C22 3.8(6) . . . . ?
C21 C16 C20 Yb1 121.2(4) . . . . ?
C21 C16 C20 C19 -171.9(4) . . . . ?
C21 C16 C20 C25 2.8(6) . . . . ?
C22 C17 C18 Yb1 -126.0(4) . . . . ?
C22 C17 C18 C19 166.9(4) . . . . ?
C22 C17 C18 C23 -4.0(6) . . . . ?
C23 C18 C19 Yb1 -120.4(4) . . . . ?
C23 C18 C19 C20 171.3(4) . . . . ?
C23 C18 C19 C24 -2.2(6) . . . . ?
C24 C19 C20 Yb1 -118.2(4) . . . . ?
C24 C19 C20 C16 173.9(3) . . . . ?
C24 C19 C20 C25 -0.7(6) . . . . ?
C26 C27 C28 C29 -0.5(7) . . . . ?
C27 C26 C31 C30 0.6(7) . . . . ?
C27 C28 C29 C30 0.9(7) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C29 C30 C31 C26 -0.2(8) . . . . ?
C31 C26 C27 C28 -0.2(7) . . . . ?
C32 C26 C27 C28 -179.7(5) . . . . ?
C32 C26 C31 C30 -179.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_audit_block_doi                 10.5517/ccdc.csd.cc2dc30x
_database_code_depnum_ccdc_archive 'CCDC 2215198'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-n4fbb 2022
loop_
_audit_author_name
_audit_author_address
'Valeriu Cemortan'
;LCM, CNRS, Ecole polytechnique, Institut polytechnique de Paris
France
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;

_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H68 N2 Pd Sm2, 2(C7 H8)'
_chemical_formula_sum            'C64 H84 N2 Pd Sm2'
_chemical_formula_weight         1288.43
_chemical_melting_point          ?
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.7006(11)
_cell_length_b                   13.8198(8)
_cell_length_c                   26.6978(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.602(3)
_cell_angle_gamma                90
_cell_volume                     5790.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4862
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      22.161
_cell_measurement_theta_min      2.595
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  0.7416
_exptl_absorpt_correction_T_min  0.6781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0774 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.9144.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.465
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4113
_reflns_number_total             5915
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      0.891
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.57169(2) 0.22192(2) 0.65083(2) 0.02236(8) Uani 1 1 d . . . . .
Pd1 Pd 0.500000 0.22997(4) 0.750000 0.02809(14) Uani 1 2 d S T P . .
N1 N 0.6835(3) 0.2209(3) 0.71322(14) 0.0291(9) Uani 1 1 d . . . . .
C1 C 0.6325(3) 0.2297(3) 0.75278(17) 0.0253(11) Uani 1 1 d . . . . .
C2 C 0.6760(4) 0.2409(3) 0.80024(19) 0.0384(14) Uani 1 1 d . . . . .
H2 H 0.643283 0.249276 0.829310 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7622(4) 0.2400(4) 0.8053(2) 0.0447(16) Uani 1 1 d . . . . .
H3 H 0.788527 0.246595 0.837620 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8121(4) 0.2294(4) 0.7634(2) 0.0417(14) Uani 1 1 d . . . . .
H4 H 0.872561 0.227985 0.766067 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7693(3) 0.2211(3) 0.7182(2) 0.0378(13) Uani 1 1 d . . . . .
H5 H 0.801755 0.215159 0.688876 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6183(3) 0.4108(3) 0.65140(17) 0.0265(12) Uani 1 1 d . . . . .
C7 C 0.6530(3) 0.3715(3) 0.60716(18) 0.0277(12) Uani 1 1 d . . . . .
C8 C 0.5832(3) 0.3529(3) 0.57357(17) 0.0264(12) Uani 1 1 d . . . . .
C9 C 0.5073(3) 0.3770(3) 0.59779(18) 0.0268(12) Uani 1 1 d . . . . .
C10 C 0.5284(3) 0.4134(3) 0.64568(17) 0.0263(12) Uani 1 1 d . . . . .
C11 C 0.6706(3) 0.4536(3) 0.69517(17) 0.0359(14) Uani 1 1 d . . . . .
H11A H 0.642223 0.439930 0.726626 0.054 Uiso 1 1 calc R U . . .
H11B H 0.675524 0.523771 0.690754 0.054 Uiso 1 1 calc R U . . .
H11C H 0.727571 0.424588 0.696205 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7453(3) 0.3603(4) 0.59565(19) 0.0388(14) Uani 1 1 d . . . . .
H12A H 0.778638 0.352052 0.626948 0.058 Uiso 1 1 calc R U . . .
H12B H 0.765009 0.418048 0.578125 0.058 Uiso 1 1 calc R U . . .
H12C H 0.752713 0.303303 0.574329 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5910(4) 0.3330(4) 0.51811(17) 0.0418(14) Uani 1 1 d . . . . .
H13A H 0.646747 0.304079 0.512009 0.063 Uiso 1 1 calc R U . . .
H13B H 0.585410 0.393849 0.499441 0.063 Uiso 1 1 calc R U . . .
H13C H 0.545896 0.288275 0.506978 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4199(3) 0.3771(4) 0.57299(19) 0.0398(14) Uani 1 1 d . . . . .
H14A H 0.421150 0.339708 0.541836 0.060 Uiso 1 1 calc R U . . .
H14B H 0.402794 0.443846 0.565427 0.060 Uiso 1 1 calc R U . . .
H14C H 0.379054 0.347917 0.595575 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4676(3) 0.4588(3) 0.68096(18) 0.0344(13) Uani 1 1 d . . . . .
H15A H 0.412895 0.470384 0.663425 0.052 Uiso 1 1 calc R U . . .
H15B H 0.491089 0.520489 0.693127 0.052 Uiso 1 1 calc R U . . .
H15C H 0.459132 0.415424 0.709406 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5059(3) 0.0451(3) 0.63243(19) 0.0307(13) Uani 1 1 d . . . . .
C17 C 0.5839(3) 0.0266(3) 0.65749(18) 0.0301(12) Uani 1 1 d . . . . .
C18 C 0.6503(3) 0.0522(3) 0.62552(19) 0.0310(13) Uani 1 1 d . . . . .
C19 C 0.6121(4) 0.0845(3) 0.58024(19) 0.0342(13) Uani 1 1 d . . . . .
C20 C 0.5235(3) 0.0830(3) 0.58445(18) 0.0324(13) Uani 1 1 d . . . . .
C21 C 0.4192(3) 0.0222(4) 0.6528(2) 0.0501(16) Uani 1 1 d . . . . .
H21A H 0.412334 0.056100 0.684664 0.075 Uiso 1 1 calc R U . . .
H21B H 0.414360 -0.047731 0.658184 0.075 Uiso 1 1 calc R U . . .
H21C H 0.374714 0.043295 0.628728 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5960(4) -0.0208(4) 0.70857(19) 0.0527(17) Uani 1 1 d . . . . .
H22A H 0.656744 -0.021022 0.718180 0.079 Uiso 1 1 calc R U . . .
H22B H 0.574918 -0.087472 0.707026 0.079 Uiso 1 1 calc R U . . .
H22C H 0.564323 0.015605 0.733449 0.079 Uiso 1 1 calc R U . . .
C23 C 0.7434(3) 0.0337(4) 0.6353(2) 0.0545(17) Uani 1 1 d . . . . .
H23A H 0.776923 0.079267 0.615752 0.082 Uiso 1 1 calc R U . . .
H23B H 0.757124 -0.032679 0.625410 0.082 Uiso 1 1 calc R U . . .
H23C H 0.757041 0.042420 0.671037 0.082 Uiso 1 1 calc R U . . .
C24 C 0.6626(4) 0.1027(4) 0.53306(19) 0.0497(16) Uani 1 1 d . . . . .
H24A H 0.623473 0.122026 0.505596 0.075 Uiso 1 1 calc R U . . .
H24B H 0.692454 0.043379 0.523800 0.075 Uiso 1 1 calc R U . . .
H24C H 0.704154 0.154438 0.539513 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4580(4) 0.1037(4) 0.5434(2) 0.0529(17) Uani 1 1 d . . . . .
H25A H 0.417609 0.152214 0.555101 0.079 Uiso 1 1 calc R U . . .
H25B H 0.427333 0.043989 0.534718 0.079 Uiso 1 1 calc R U . . .
H25C H 0.486557 0.128280 0.513846 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4649(4) 0.7409(5) 0.6175(3) 0.084(2) Uani 1 1 d . . . . .
H26A H 0.429629 0.684739 0.608501 0.127 Uiso 1 1 calc R U . . .
H26B H 0.438302 0.799745 0.603837 0.127 Uiso 1 1 calc R U . . .
H26C H 0.470158 0.746102 0.654073 0.127 Uiso 1 1 calc R U . . .
C27 C 0.5493(4) 0.7293(4) 0.59685(19) 0.0415(14) Uani 1 1 d . . . . .
C28 C 0.5841(4) 0.6390(4) 0.5894(2) 0.0442(15) Uani 1 1 d . . . . .
H28 H 0.552712 0.582951 0.598039 0.053 Uiso 1 1 calc R U . . .
C29 C 0.6639(4) 0.6290(4) 0.5696(2) 0.0517(17) Uani 1 1 d . . . . .
H29 H 0.687703 0.566509 0.565000 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7085(4) 0.7102(5) 0.55667(19) 0.0527(16) Uani 1 1 d . . . . .
H30 H 0.763724 0.704326 0.543316 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6737(4) 0.7982(4) 0.5630(2) 0.0478(16) Uani 1 1 d . . . . .
H31 H 0.704806 0.853859 0.553313 0.057 Uiso 1 1 calc R U . . .
C32 C 0.5954(4) 0.8101(4) 0.58272(19) 0.0412(15) Uani 1 1 d . . . . .
H32 H 0.572450 0.873122 0.586802 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Pd1 2.9078(3) . ?
Sm1 N1 2.386(4) . ?
Sm1 C1 2.861(4) . ?
Sm1 C6 2.711(4) . ?
Sm1 C7 2.710(5) . ?
Sm1 C8 2.754(4) . ?
Sm1 C9 2.746(4) . ?
Sm1 C10 2.734(4) . ?
Sm1 C16 2.693(4) . ?
Sm1 C17 2.712(5) . ?
Sm1 C18 2.743(4) . ?
Sm1 C19 2.762(5) . ?
Sm1 C20 2.707(4) . ?
Pd1 C1 2.080(5) . ?
Pd1 C1 2.080(5) 2_656 ?
N1 C1 1.348(6) . ?
N1 C5 1.351(6) . ?
C1 C2 1.431(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.422(6) . ?
C6 C10 1.417(6) . ?
C6 C11 1.528(6) . ?
C7 C8 1.420(6) . ?
C7 C12 1.498(7) . ?
C8 C9 1.411(7) . ?
C8 C13 1.514(6) . ?
C9 C10 1.405(6) . ?
C9 C14 1.507(6) . ?
C10 C15 1.497(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.403(6) . ?
C16 C20 1.418(7) . ?
C16 C21 1.513(7) . ?
C17 C18 1.411(7) . ?
C17 C22 1.520(6) . ?
C18 C19 1.407(6) . ?
C18 C23 1.500(7) . ?
C19 C20 1.399(7) . ?
C19 C24 1.527(7) . ?
C20 C25 1.508(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.458(8) . ?
C27 C28 1.378(7) . ?
C27 C32 1.389(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.372(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.346(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.362(8) . ?
C32 H32 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
N1 Sm1 Pd1 70.16(10) . . ?
N1 Sm1 C1 27.95(13) . . ?
N1 Sm1 C6 78.94(13) . . ?
N1 Sm1 C7 87.61(14) . . ?
N1 Sm1 C8 117.65(14) . . ?
N1 Sm1 C9 128.12(13) . . ?
N1 Sm1 C10 102.58(14) . . ?
N1 Sm1 C16 113.17(14) . . ?
N1 Sm1 C17 84.23(14) . . ?
N1 Sm1 C18 80.79(14) . . ?
N1 Sm1 C19 107.09(15) . . ?
N1 Sm1 C20 129.78(14) . . ?
C1 Sm1 Pd1 42.26(10) . . ?
C6 Sm1 Pd1 93.98(11) . . ?
C6 Sm1 C1 82.86(13) . . ?
C6 Sm1 C8 49.31(13) . . ?
C6 Sm1 C9 49.21(14) . . ?
C6 Sm1 C10 30.16(13) . . ?
C6 Sm1 C17 159.99(16) . . ?
C6 Sm1 C18 134.53(16) . . ?
C6 Sm1 C19 126.77(15) . . ?
C7 Sm1 Pd1 124.16(11) . . ?
C7 Sm1 C1 103.41(13) . . ?
C7 Sm1 C6 30.42(14) . . ?
C7 Sm1 C8 30.11(13) . . ?
C7 Sm1 C9 49.74(14) . . ?
C7 Sm1 C10 50.20(15) . . ?
C7 Sm1 C17 138.96(16) . . ?
C7 Sm1 C18 109.00(16) . . ?
C7 Sm1 C19 96.36(15) . . ?
C8 Sm1 Pd1 133.79(10) . . ?
C8 Sm1 C1 131.36(13) . . ?
C8 Sm1 C19 85.38(14) . . ?
C9 Sm1 Pd1 107.07(11) . . ?
C9 Sm1 C1 124.73(13) . . ?
C9 Sm1 C8 29.73(14) . . ?
C9 Sm1 C19 105.84(14) . . ?
C10 Sm1 Pd1 84.65(10) . . ?
C10 Sm1 C1 95.03(13) . . ?
C10 Sm1 C8 49.30(14) . . ?
C10 Sm1 C9 29.70(13) . . ?
C10 Sm1 C18 158.09(16) . . ?
C10 Sm1 C19 133.83(14) . . ?
C16 Sm1 Pd1 92.55(11) . . ?
C16 Sm1 C1 108.89(14) . . ?
C16 Sm1 C6 167.66(14) . . ?
C16 Sm1 C7 142.80(15) . . ?
C16 Sm1 C8 119.50(14) . . ?
C16 Sm1 C9 118.70(15) . . ?
C16 Sm1 C10 140.82(16) . . ?
C16 Sm1 C17 30.08(14) . . ?
C16 Sm1 C18 49.63(15) . . ?
C16 Sm1 C19 49.16(15) . . ?
C16 Sm1 C20 30.45(14) . . ?
C17 Sm1 Pd1 90.39(11) . . ?
C17 Sm1 C1 87.35(13) . . ?
C17 Sm1 C8 134.22(14) . . ?
C17 Sm1 C9 146.62(14) . . ?
C17 Sm1 C10 169.58(16) . . ?
C17 Sm1 C18 29.97(14) . . ?
C17 Sm1 C19 48.95(14) . . ?
C18 Sm1 Pd1 116.43(11) . . ?
C18 Sm1 C1 97.23(14) . . ?
C18 Sm1 C8 109.75(15) . . ?
C18 Sm1 C9 134.57(15) . . ?
C18 Sm1 C19 29.61(13) . . ?
C19 Sm1 Pd1 138.58(11) . . ?
C19 Sm1 C1 126.72(14) . . ?
C20 Sm1 Pd1 121.00(12) . . ?
C20 Sm1 C1 136.82(14) . . ?
C20 Sm1 C6 139.22(15) . . ?
C20 Sm1 C7 112.69(16) . . ?
C20 Sm1 C8 89.93(14) . . ?
C20 Sm1 C9 97.12(14) . . ?
C20 Sm1 C10 126.08(14) . . ?
C20 Sm1 C17 49.81(14) . . ?
C20 Sm1 C18 49.58(14) . . ?
C20 Sm1 C19 29.63(15) . . ?
Sm1 Pd1 Sm1 175.61(2) 2_656 . ?
C1 Pd1 Sm1 112.32(13) . 2_656 ?
C1 Pd1 Sm1 112.32(13) 2_656 . ?
C1 Pd1 Sm1 67.67(13) 2_656 2_656 ?
C1 Pd1 Sm1 67.67(13) . . ?
C1 Pd1 C1 179.8(2) . 2_656 ?
C1 N1 Sm1 96.0(3) . . ?
C1 N1 C5 122.3(4) . . ?
C5 N1 Sm1 141.4(3) . . ?
Pd1 C1 Sm1 70.07(12) . . ?
N1 C1 Sm1 56.0(2) . . ?
N1 C1 Pd1 126.0(3) . . ?
N1 C1 C2 115.1(4) . . ?
C2 C1 Sm1 170.0(4) . . ?
C2 C1 Pd1 118.9(4) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(5) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 121.8 . . ?
C5 C4 C3 116.4(5) . . ?
C5 C4 H4 121.8 . . ?
N1 C5 C4 123.4(5) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 Sm1 74.7(3) . . ?
C7 C6 C11 125.0(5) . . ?
C10 C6 Sm1 75.8(3) . . ?
C10 C6 C7 108.9(4) . . ?
C10 C6 C11 125.8(5) . . ?
C11 C6 Sm1 121.1(3) . . ?
C6 C7 Sm1 74.8(3) . . ?
C6 C7 C12 127.2(4) . . ?
C8 C7 Sm1 76.6(3) . . ?
C8 C7 C6 106.7(4) . . ?
C8 C7 C12 125.8(5) . . ?
C12 C7 Sm1 118.6(3) . . ?
C7 C8 Sm1 73.2(3) . . ?
C7 C8 C13 124.6(5) . . ?
C9 C8 Sm1 74.8(3) . . ?
C9 C8 C7 108.3(4) . . ?
C9 C8 C13 125.7(4) . . ?
C13 C8 Sm1 128.5(3) . . ?
C8 C9 Sm1 75.4(3) . . ?
C8 C9 C14 124.7(4) . . ?
C10 C9 Sm1 74.7(3) . . ?
C10 C9 C8 108.8(4) . . ?
C10 C9 C14 126.0(5) . . ?
C14 C9 Sm1 123.0(3) . . ?
C6 C10 Sm1 74.0(3) . . ?
C6 C10 C15 126.4(4) . . ?
C9 C10 Sm1 75.6(3) . . ?
C9 C10 C6 107.3(4) . . ?
C9 C10 C15 125.8(5) . . ?
C15 C10 Sm1 122.4(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Sm1 75.7(3) . . ?
C17 C16 C20 108.0(5) . . ?
C17 C16 C21 124.9(5) . . ?
C20 C16 Sm1 75.3(3) . . ?
C20 C16 C21 127.0(5) . . ?
C21 C16 Sm1 118.0(3) . . ?
C16 C17 Sm1 74.2(3) . . ?
C16 C17 C18 108.4(4) . . ?
C16 C17 C22 126.4(5) . . ?
C18 C17 Sm1 76.3(3) . . ?
C18 C17 C22 125.0(5) . . ?
C22 C17 Sm1 119.6(3) . . ?
C17 C18 Sm1 73.8(3) . . ?
C17 C18 C23 125.8(5) . . ?
C19 C18 Sm1 75.9(3) . . ?
C19 C18 C17 107.2(4) . . ?
C19 C18 C23 126.4(5) . . ?
C23 C18 Sm1 123.1(3) . . ?
C18 C19 Sm1 74.5(3) . . ?
C18 C19 C24 122.9(5) . . ?
C20 C19 Sm1 73.0(3) . . ?
C20 C19 C18 109.1(5) . . ?
C20 C19 C24 127.5(5) . . ?
C24 C19 Sm1 125.7(3) . . ?
C16 C20 Sm1 74.2(3) . . ?
C16 C20 C25 125.4(5) . . ?
C19 C20 Sm1 77.4(3) . . ?
C19 C20 C16 107.3(4) . . ?
C19 C20 C25 126.7(5) . . ?
C25 C20 Sm1 120.9(3) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C28 C27 C26 121.5(6) . . ?
C28 C27 C32 118.5(6) . . ?
C32 C27 C26 120.0(6) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(6) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.1(6) . . ?
C32 C31 H31 119.0 . . ?
C27 C32 H32 120.3 . . ?
C31 C32 C27 119.4(5) . . ?
C31 C32 H32 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 N1 C1 Pd1 4.5(4) . . . . ?
Sm1 N1 C1 C2 -174.7(3) . . . . ?
Sm1 N1 C5 C4 173.7(4) . . . . ?
Sm1 C1 C2 C3 -28(2) . . . . ?
Sm1 C6 C7 C8 70.7(3) . . . . ?
Sm1 C6 C7 C12 -114.7(5) . . . . ?
Sm1 C6 C10 C9 -68.9(3) . . . . ?
Sm1 C6 C10 C15 118.8(4) . . . . ?
Sm1 C7 C8 C9 67.2(3) . . . . ?
Sm1 C7 C8 C13 -125.6(4) . . . . ?
Sm1 C8 C9 C10 67.9(3) . . . . ?
Sm1 C8 C9 C14 -120.3(4) . . . . ?
Sm1 C9 C10 C6 67.8(3) . . . . ?
Sm1 C9 C10 C15 -119.9(4) . . . . ?
Sm1 C16 C17 C18 -69.3(3) . . . . ?
Sm1 C16 C17 C22 115.5(5) . . . . ?
Sm1 C16 C20 C19 71.0(3) . . . . ?
Sm1 C16 C20 C25 -117.0(5) . . . . ?
Sm1 C17 C18 C19 -69.2(3) . . . . ?
Sm1 C17 C18 C23 119.4(5) . . . . ?
Sm1 C18 C19 C20 -65.4(3) . . . . ?
Sm1 C18 C19 C24 122.8(4) . . . . ?
Sm1 C19 C20 C16 -68.8(3) . . . . ?
Sm1 C19 C20 C25 119.3(5) . . . . ?
Pd1 C1 C2 C3 179.0(4) . . . . ?
N1 C1 C2 C3 -1.9(7) . . . . ?
C1 N1 C5 C4 0.4(8) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 N1 -1.3(8) . . . . ?
C5 N1 C1 Sm1 175.8(5) . . . . ?
C5 N1 C1 Pd1 -179.8(3) . . . . ?
C5 N1 C1 C2 1.1(7) . . . . ?
C6 C7 C8 Sm1 -69.4(3) . . . . ?
C6 C7 C8 C9 -2.2(5) . . . . ?
C6 C7 C8 C13 165.0(4) . . . . ?
C7 C6 C10 Sm1 68.1(3) . . . . ?
C7 C6 C10 C9 -0.8(5) . . . . ?
C7 C6 C10 C15 -173.1(4) . . . . ?
C7 C8 C9 Sm1 -66.1(3) . . . . ?
C7 C8 C9 C10 1.8(5) . . . . ?
C7 C8 C9 C14 173.5(4) . . . . ?
C8 C9 C10 Sm1 -68.4(3) . . . . ?
C8 C9 C10 C6 -0.6(5) . . . . ?
C8 C9 C10 C15 171.7(4) . . . . ?
C10 C6 C7 Sm1 -68.8(3) . . . . ?
C10 C6 C7 C8 1.9(5) . . . . ?
C10 C6 C7 C12 176.5(4) . . . . ?
C11 C6 C7 Sm1 117.5(4) . . . . ?
C11 C6 C7 C8 -171.8(4) . . . . ?
C11 C6 C7 C12 2.8(7) . . . . ?
C11 C6 C10 Sm1 -118.3(4) . . . . ?
C11 C6 C10 C9 172.8(4) . . . . ?
C11 C6 C10 C15 0.5(7) . . . . ?
C12 C7 C8 Sm1 115.9(4) . . . . ?
C12 C7 C8 C9 -177.0(4) . . . . ?
C12 C7 C8 C13 -9.7(7) . . . . ?
C13 C8 C9 Sm1 126.8(5) . . . . ?
C13 C8 C9 C10 -165.3(4) . . . . ?
C13 C8 C9 C14 6.4(7) . . . . ?
C14 C9 C10 Sm1 120.0(5) . . . . ?
C14 C9 C10 C6 -172.2(4) . . . . ?
C14 C9 C10 C15 0.1(7) . . . . ?
C16 C17 C18 Sm1 67.9(3) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
C16 C17 C18 C23 -172.7(4) . . . . ?
C17 C16 C20 Sm1 -69.3(3) . . . . ?
C17 C16 C20 C19 1.6(5) . . . . ?
C17 C16 C20 C25 173.7(4) . . . . ?
C17 C18 C19 Sm1 67.7(3) . . . . ?
C17 C18 C19 C20 2.3(5) . . . . ?
C17 C18 C19 C24 -169.5(4) . . . . ?
C18 C19 C20 Sm1 66.3(3) . . . . ?
C18 C19 C20 C16 -2.5(5) . . . . ?
C18 C19 C20 C25 -174.4(4) . . . . ?
C20 C16 C17 Sm1 69.0(3) . . . . ?
C20 C16 C17 C18 -0.2(5) . . . . ?
C20 C16 C17 C22 -175.5(4) . . . . ?
C21 C16 C17 Sm1 -114.4(4) . . . . ?
C21 C16 C17 C18 176.4(4) . . . . ?
C21 C16 C17 C22 1.1(7) . . . . ?
C21 C16 C20 Sm1 114.2(5) . . . . ?
C21 C16 C20 C19 -174.9(4) . . . . ?
C21 C16 C20 C25 -2.8(8) . . . . ?
C22 C17 C18 Sm1 -116.8(4) . . . . ?
C22 C17 C18 C19 174.1(4) . . . . ?
C22 C17 C18 C23 2.6(8) . . . . ?
C23 C18 C19 Sm1 -120.9(5) . . . . ?
C23 C18 C19 C20 173.7(4) . . . . ?
C23 C18 C19 C24 1.9(7) . . . . ?
C24 C19 C20 Sm1 -122.4(5) . . . . ?
C24 C19 C20 C16 168.8(4) . . . . ?
C24 C19 C20 C25 -3.1(8) . . . . ?
C26 C27 C28 C29 179.7(5) . . . . ?
C26 C27 C32 C31 -179.3(5) . . . . ?
C27 C28 C29 C30 -0.8(8) . . . . ?
C28 C27 C32 C31 -1.2(8) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C29 C30 C31 C32 1.1(8) . . . . ?
C30 C31 C32 C27 -0.1(8) . . . . ?
C32 C27 C28 C29 1.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
