#------------------------------------------------------------------------------
#$Date: 2023-04-13 15:19:33 +0300 (Thu, 13 Apr 2023) $
#$Revision: 282621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568478.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568478
loop_
_publ_author_name
'Cemortan, Valeriu'
'Simler, Thomas'
'Moutet, Jules'
'Jaoul, Arnaud'
'Clavaguéra, Carine'
'Nocton, Grégory'
_publ_section_title
;
 Structure and bonding patterns in heterometallic organometallics with
 linear Ln--Pd--Ln motifs
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              2676
_journal_page_last               2685
_journal_paper_doi               10.1039/D2SC06933D
_journal_volume                  14
_journal_year                    2023
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2dc2zv
_audit_creation_date             2022-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-25 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                101.902(7)
_cell_angle_beta                 102.431(7)
_cell_angle_gamma                113.691(7)
_cell_formula_units_Z            2
_cell_length_a                   14.758(4)
_cell_length_b                   17.469(5)
_cell_length_c                   20.212(6)
_cell_measurement_reflns_used    5572
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      21.836
_cell_measurement_theta_min      2.184
_cell_volume                     4403(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_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)'
_diffrn_ambient_temperature      149.99
_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_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
_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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.592
_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
_refine_diff_density_max         2.937
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.178
_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_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0674
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7861
_reflns_number_total             15419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06933d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1568477--1568482.cif.'
_cod_database_code               1568478
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2019/2
_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.
;
_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)
;
_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.
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-n4fbb 2022
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_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_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) . . . . ?
#BEGIN Loops that were not found in dictionaries:
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 ?
#END Loops that were not found in dictionaries
