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#$Date: 2024-07-05 19:34:27 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715990.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_7715990
loop_
_publ_author_name
'Lukina, Daria A.'
'Skatova, Alexandra A.'
'Rumyantcev, Roman V.'
'Demeshko, Serhiy V.'
'Meyer, Franc'
'Fedushkin, Igor L.'
_publ_section_title
;
 Gradual solid-state redox-isomerism in the lanthanide series.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8850
_journal_page_last               8856
_journal_paper_doi               10.1039/d4dt00484a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C85 H76 N3 O2 S2 Yb'
_chemical_formula_weight         1408.64
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-30 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.63
_cell_angle_beta                 90.853(3)
_cell_angle_gamma                90.853(3)
_cell_formula_units_Z            8
_cell_length_a                   13.5146(8)
_cell_length_b                   32.1214(18)
_cell_length_c                   32.1214(18)
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    40(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.45
_cell_volume                     13547.5(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      40(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.962
_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  0.1272
_diffrn_reflns_av_unetI/netI     0.2211
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            107477
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         2.009
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.2815
_exptl_absorpt_correction_T_min  0.2173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.204
_refine_diff_density_min         -1.930
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2947
_refine_ls_number_reflns         65447
_refine_ls_number_restraints     2175
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0593
_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)+(0.0002P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34187
_reflns_number_total             65447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00484a2.cif
_cod_data_source_block           40
_cod_depositor_comments
'Adding full bibliography for 7715990--7715993.cif.'
_cod_original_cell_volume        13547.3(13)
_cod_database_code               7715990
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.775
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
Yb1A Yb 0.71216(2) 0.47495(2) 0.84043(2) 0.01115(6) Uani 1 1 d . . . . .
S1A S 0.79672(12) 0.50422(5) 0.92504(5) 0.0176(4) Uani 1 1 d . . . . .
S2A S 0.71240(11) 0.41607(5) 0.89311(5) 0.0139(3) Uani 1 1 d . . . . .
O1A O 0.6431(3) 0.54700(12) 0.85375(13) 0.0154(10) Uani 1 1 d D . . . .
O2A O 0.8308(3) 0.52815(12) 0.82186(12) 0.0140(5) Uani 1 1 d D . . . .
N1A N 0.5630(3) 0.44821(15) 0.79676(14) 0.0081(10) Uani 1 1 d . U . . .
N2A N 0.7627(3) 0.42736(15) 0.77387(14) 0.0089(11) Uani 1 1 d . U . . .
N3A N 0.8177(4) 0.44101(16) 0.96464(16) 0.0173(12) Uani 1 1 d . U . . .
C1A C 0.5837(4) 0.41616(19) 0.76364(18) 0.0111(13) Uani 1 1 d . U . . .
C2A C 0.6852(4) 0.40545(18) 0.75151(18) 0.0102(13) Uani 1 1 d . U . . .
C3A C 0.6828(4) 0.36981(18) 0.71355(17) 0.0089(12) Uani 1 1 d . U . . .
C4A C 0.5823(4) 0.35851(18) 0.70443(18) 0.0110(13) Uani 1 1 d . U . . .
C5A C 0.5186(4) 0.38502(18) 0.73456(18) 0.0095(13) Uani 1 1 d . U . . .
C6A C 0.4190(4) 0.37529(18) 0.73075(18) 0.0116(13) Uani 1 1 d . U . . .
H6AA H 0.374086 0.392175 0.749838 0.014 Uiso 1 1 calc R U . . .
C7A C 0.3831(5) 0.33991(19) 0.69820(18) 0.0149(14) Uani 1 1 d . U . . .
H7AA H 0.314217 0.333203 0.696557 0.018 Uiso 1 1 calc R U . . .
C8A C 0.4443(4) 0.31517(19) 0.66913(18) 0.0130(13) Uani 1 1 d . U . . .
H8AA H 0.418129 0.291967 0.647548 0.016 Uiso 1 1 calc R U . . .
C9A C 0.5466(4) 0.32468(19) 0.67177(19) 0.0132(13) Uani 1 1 d . U . . .
C10A C 0.6219(4) 0.3013(2) 0.64452(19) 0.0165(14) Uani 1 1 d . U . . .
H10A H 0.603113 0.278655 0.620816 0.020 Uiso 1 1 calc R U . . .
C11A C 0.7202(5) 0.3119(2) 0.6528(2) 0.0190(15) Uani 1 1 d . U . . .
H11A H 0.768306 0.296066 0.634622 0.023 Uiso 1 1 calc R U . . .
C12A C 0.7522(5) 0.34578(19) 0.68780(19) 0.0166(14) Uani 1 1 d . U . . .
H12A H 0.820834 0.351787 0.693357 0.020 Uiso 1 1 calc R U . . .
C13A C 0.4595(4) 0.45796(18) 0.80493(17) 0.0085(12) Uani 1 1 d . U . . .
C14A C 0.4107(4) 0.48394(18) 0.78202(18) 0.0102(13) Uani 1 1 d . U . . .
C15A C 0.3088(4) 0.49162(18) 0.78969(18) 0.0115(13) Uani 1 1 d . U . . .
H15A H 0.274787 0.509201 0.774422 0.014 Uiso 1 1 calc R U . . .
C16A C 0.2574(4) 0.47429(18) 0.81871(18) 0.0100(13) Uani 1 1 d . U . . .
C17A C 0.3083(4) 0.44914(18) 0.84073(18) 0.0113(13) Uani 1 1 d . U . . .
H17A H 0.273370 0.436703 0.860373 0.014 Uiso 1 1 calc R U . . .
C18A C 0.4090(4) 0.44122(18) 0.83533(17) 0.0086(12) Uani 1 1 d . U . . .
C19A C 0.4608(4) 0.50441(16) 0.74939(16) 0.0106(13) Uani 1 1 d D U . . .
H19A H 0.524685 0.489295 0.742251 0.013 Uiso 1 1 calc R U . . .
C20A C 0.3987(3) 0.49615(12) 0.70707(9) 0.0121(13) Uani 1 1 d DG U . . .
C21A C 0.4168(2) 0.45995(11) 0.67483(12) 0.0149(14) Uani 1 1 d G U . . .
H21A H 0.466527 0.440611 0.678845 0.018 Uiso 1 1 calc R U . . .
C22A C 0.3620(3) 0.45206(10) 0.63671(10) 0.0164(14) Uani 1 1 d G U . . .
H22A H 0.374336 0.427321 0.614679 0.020 Uiso 1 1 calc R U . . .
C23A C 0.2892(3) 0.48036(12) 0.63084(9) 0.0166(14) Uani 1 1 d G U . . .
H23A H 0.251776 0.474966 0.604790 0.020 Uiso 1 1 calc R U . . .
C24A C 0.2712(2) 0.51656(11) 0.66308(12) 0.0190(15) Uani 1 1 d G U . . .
H24A H 0.221409 0.535902 0.659066 0.023 Uiso 1 1 calc R U . . .
C25A C 0.3259(3) 0.52445(10) 0.70120(10) 0.0152(14) Uani 1 1 d G U . . .
H25A H 0.313600 0.549192 0.723231 0.018 Uiso 1 1 calc R U . . .
C26A C 0.4873(3) 0.55241(9) 0.76563(12) 0.0118(13) Uani 1 1 d DG U . . .
C27A C 0.5524(3) 0.57026(11) 0.74126(10) 0.0179(15) Uani 1 1 d G U . . .
H27A H 0.581639 0.552635 0.716761 0.022 Uiso 1 1 calc R U . . .
C28A C 0.5746(3) 0.61391(12) 0.75275(12) 0.0189(7) Uani 1 1 d G U . . .
H28A H 0.619067 0.626109 0.736096 0.023 Uiso 1 1 calc R U . . .
C29A C 0.5318(3) 0.63969(9) 0.78860(13) 0.0189(15) Uani 1 1 d G U . . .
H29A H 0.546947 0.669524 0.796453 0.023 Uiso 1 1 calc R U . . .
C30A C 0.4667(3) 0.62184(11) 0.81297(11) 0.0194(15) Uani 1 1 d G U . . .
H30A H 0.437399 0.639466 0.837474 0.023 Uiso 1 1 calc R U . . .
C31A C 0.4444(3) 0.57820(12) 0.80149(11) 0.0133(13) Uani 1 1 d G U . . .
H31A H 0.399971 0.565992 0.818139 0.016 Uiso 1 1 calc R U . . .
C32A C 0.1479(4) 0.48381(19) 0.82599(18) 0.0135(13) Uani 1 1 d . U . . .
H32A H 0.139586 0.502215 0.854698 0.020 Uiso 1 1 calc R U . . .
H32B H 0.110662 0.456893 0.823476 0.020 Uiso 1 1 calc R U . . .
H32C H 0.123173 0.498435 0.804490 0.020 Uiso 1 1 calc R U . . .
C33A C 0.4611(4) 0.41193(16) 0.85977(16) 0.0118(13) Uani 1 1 d D U . . .
H33A H 0.533354 0.419145 0.859736 0.014 Uiso 1 1 calc R U . . .
C34A C 0.4327(3) 0.41985(12) 0.90709(8) 0.0124(13) Uani 1 1 d DG U . . .
C35A C 0.4137(3) 0.46125(10) 0.93010(11) 0.0156(14) Uani 1 1 d G U . . .
H35A H 0.418455 0.484484 0.916568 0.019 Uiso 1 1 calc R U . . .
C36A C 0.3879(3) 0.46864(9) 0.97291(11) 0.0190(15) Uani 1 1 d G U . . .
H36A H 0.375001 0.496928 0.988641 0.023 Uiso 1 1 calc R U . . .
C37A C 0.3811(3) 0.43464(12) 0.99271(9) 0.0220(16) Uani 1 1 d G U . . .
H37A H 0.363410 0.439690 1.021973 0.026 Uiso 1 1 calc R U . . .
C38A C 0.4000(3) 0.39324(10) 0.96970(11) 0.0190(15) Uani 1 1 d G U . . .
H38A H 0.395272 0.370007 0.983230 0.023 Uiso 1 1 calc R U . . .
C39A C 0.4258(3) 0.38585(9) 0.92689(11) 0.0162(14) Uani 1 1 d G U . . .
H39A H 0.438726 0.357562 0.911157 0.019 Uiso 1 1 calc R U . . .
C40A C 0.4494(3) 0.36484(9) 0.83474(12) 0.0116(13) Uani 1 1 d DG U . . .
C41A C 0.5313(2) 0.34256(12) 0.81625(12) 0.0144(14) Uani 1 1 d G U . . .
H41A H 0.594443 0.356384 0.818940 0.017 Uiso 1 1 calc R U . . .
C42A C 0.5207(2) 0.30004(11) 0.79383(12) 0.0191(15) Uani 1 1 d G U . . .
H42A H 0.576611 0.284803 0.781191 0.023 Uiso 1 1 calc R U . . .
C43A C 0.4282(3) 0.27980(9) 0.78990(12) 0.0206(15) Uani 1 1 d G U . . .
H43A H 0.420962 0.250742 0.774570 0.025 Uiso 1 1 calc R U . . .
C44A C 0.3463(2) 0.30209(12) 0.80839(13) 0.0194(15) Uani 1 1 d G U . . .
H44A H 0.283145 0.288261 0.805699 0.023 Uiso 1 1 calc R U . . .
C45A C 0.3569(2) 0.34461(11) 0.83081(12) 0.0156(14) Uani 1 1 d G U . . .
H45A H 0.300974 0.359843 0.843449 0.019 Uiso 1 1 calc R U . . .
C46A C 0.8605(4) 0.41812(18) 0.75700(18) 0.0098(13) Uani 1 1 d . U . . .
C47A C 0.9265(4) 0.39350(18) 0.77547(18) 0.0096(13) Uani 1 1 d . U . . .
C48A C 1.0231(4) 0.38876(18) 0.75981(18) 0.0130(13) Uani 1 1 d . U . . .
H48A H 1.068209 0.372612 0.772294 0.016 Uiso 1 1 calc R U . . .
C49A C 1.0557(4) 0.40648(19) 0.72702(18) 0.0123(13) Uani 1 1 d . U . . .
C50A C 0.9899(4) 0.43081(18) 0.70924(18) 0.0125(13) Uani 1 1 d . U . . .
H50A H 1.010881 0.443063 0.686593 0.015 Uiso 1 1 calc R U . . .
C51A C 0.8934(4) 0.43745(18) 0.72419(17) 0.0095(12) Uani 1 1 d . U . . .
C52A C 0.8958(4) 0.37243(16) 0.81055(16) 0.0119(13) Uani 1 1 d D U . . .
H52A H 0.835734 0.387934 0.823314 0.014 Uiso 1 1 calc R U . . .
C53A C 0.8628(3) 0.32509(9) 0.79461(12) 0.0109(13) Uani 1 1 d DG U . . .
C54A C 0.9029(3) 0.29904(12) 0.75822(11) 0.0162(14) Uani 1 1 d G U . . .
H54A H 0.948617 0.310733 0.741675 0.019 Uiso 1 1 calc R U . . .
C55A C 0.8761(3) 0.25587(11) 0.74602(10) 0.0164(14) Uani 1 1 d G U . . .
H55A H 0.903461 0.238066 0.721145 0.020 Uiso 1 1 calc R U . . .
C56A C 0.8091(3) 0.23876(9) 0.77022(12) 0.0182(15) Uani 1 1 d G U . . .
H56A H 0.790788 0.209261 0.761885 0.022 Uiso 1 1 calc R U . . .
C57A C 0.7690(3) 0.26482(12) 0.80662(11) 0.0167(14) Uani 1 1 d G U . . .
H57A H 0.723272 0.253122 0.823156 0.020 Uiso 1 1 calc R U . . .
C58A C 0.7958(3) 0.30798(11) 0.81881(10) 0.0140(14) Uani 1 1 d G U . . .
H58A H 0.768428 0.325790 0.843688 0.017 Uiso 1 1 calc R U . . .
C59A C 0.9743(2) 0.38014(12) 0.84696(10) 0.0147(14) Uani 1 1 d DG U . . .
C60A C 0.9807(3) 0.42057(11) 0.87458(12) 0.0161(14) Uani 1 1 d G U . . .
H60A H 0.935479 0.442058 0.871477 0.019 Uiso 1 1 calc R U . . .
C61A C 1.0532(3) 0.42957(10) 0.90674(11) 0.0211(15) Uani 1 1 d G U . . .
H61A H 1.057590 0.457197 0.925611 0.025 Uiso 1 1 calc R U . . .
C62A C 1.1193(3) 0.39813(13) 0.91128(11) 0.0228(16) Uani 1 1 d G U . . .
H62A H 1.168922 0.404277 0.933254 0.027 Uiso 1 1 calc R U . . .
C63A C 1.1129(3) 0.35770(11) 0.88366(12) 0.0234(16) Uani 1 1 d G U . . .
H63A H 1.158143 0.336217 0.886764 0.028 Uiso 1 1 calc R U . . .
C64A C 1.0404(3) 0.34871(9) 0.85150(11) 0.0177(14) Uani 1 1 d G U . . .
H64A H 1.036033 0.321077 0.832629 0.021 Uiso 1 1 calc R U . . .
C65A C 1.1609(4) 0.40159(19) 0.71252(19) 0.0166(14) Uani 1 1 d . U . . .
H65A H 1.205496 0.406001 0.737578 0.025 Uiso 1 1 calc R U . . .
H65B H 1.176354 0.422856 0.696026 0.025 Uiso 1 1 calc R U . . .
H65C H 1.169510 0.372734 0.694492 0.025 Uiso 1 1 calc R U . . .
C66A C 0.8272(4) 0.46780(16) 0.70640(16) 0.0106(13) Uani 1 1 d D U . . .
H66A H 0.774225 0.476988 0.727885 0.013 Uiso 1 1 calc R U . . .
C67A C 0.7736(3) 0.44634(12) 0.66372(9) 0.0093(12) Uani 1 1 d DG U . . .
C68A C 0.6782(3) 0.45883(11) 0.65629(10) 0.0160(14) Uani 1 1 d G U . . .
H68A H 0.645357 0.478790 0.678021 0.019 Uiso 1 1 calc R U . . .
C69A C 0.6309(2) 0.44210(12) 0.61706(12) 0.0157(14) Uani 1 1 d G U . . .
H69A H 0.565679 0.450637 0.611983 0.019 Uiso 1 1 calc R U . . .
C70A C 0.6790(3) 0.41289(12) 0.58526(9) 0.0147(14) Uani 1 1 d G U . . .
H70A H 0.646629 0.401461 0.558453 0.018 Uiso 1 1 calc R U . . .
C71A C 0.7744(3) 0.40040(11) 0.59269(10) 0.0185(15) Uani 1 1 d G U . . .
H71A H 0.807258 0.380437 0.570961 0.022 Uiso 1 1 calc R U . . .
C72A C 0.8217(2) 0.41713(12) 0.63192(12) 0.0160(14) Uani 1 1 d G U . . .
H72A H 0.886938 0.408590 0.636999 0.019 Uiso 1 1 calc R U . . .
C73A C 0.8857(3) 0.50929(10) 0.70382(12) 0.0114(6) Uani 1 1 d DG U . . .
C74A C 0.8694(2) 0.52889(12) 0.67016(10) 0.0186(15) Uani 1 1 d G U . . .
H74A H 0.821371 0.517250 0.648494 0.022 Uiso 1 1 calc R U . . .
C75A C 0.9234(3) 0.56553(11) 0.66820(10) 0.0190(15) Uani 1 1 d G U . . .
H75A H 0.912255 0.578931 0.645199 0.023 Uiso 1 1 calc R U . . .
C76A C 0.9937(3) 0.58257(10) 0.69990(12) 0.0174(14) Uani 1 1 d G U . . .
H76A H 1.030611 0.607607 0.698565 0.021 Uiso 1 1 calc R U . . .
C77A C 1.0100(2) 0.56296(12) 0.73356(10) 0.0177(14) Uani 1 1 d G U . . .
H77A H 1.058085 0.574602 0.755227 0.021 Uiso 1 1 calc R U . . .
C78A C 0.9560(3) 0.52632(11) 0.73552(10) 0.0159(14) Uani 1 1 d G U . . .
H78A H 0.967201 0.512922 0.758522 0.019 Uiso 1 1 calc R U . . .
C79A C 0.7793(4) 0.45264(19) 0.93112(19) 0.0153(14) Uani 1 1 d . U . . .
C80A C 0.8150(5) 0.3958(2) 0.9679(2) 0.0254(16) Uani 1 1 d . U . . .
H80A H 0.748958 0.383353 0.959501 0.038 Uiso 1 1 calc R U . . .
H80B H 0.829843 0.394543 0.997575 0.038 Uiso 1 1 calc R U . . .
H80C H 0.864296 0.379591 0.948956 0.038 Uiso 1 1 calc R U . . .
C81A C 0.8764(5) 0.4695(2) 0.99947(19) 0.0219(15) Uani 1 1 d . U . . .
H81A H 0.871913 0.499116 0.996719 0.033 Uiso 1 1 calc R U . . .
H81B H 0.945720 0.460812 0.997568 0.033 Uiso 1 1 calc R U . . .
H81C H 0.850412 0.467299 1.027227 0.033 Uiso 1 1 calc R U . . .
C82A C 0.5774(5) 0.5624(2) 0.8878(2) 0.0304(18) Uani 1 1 d D U . . .
H82A H 0.537956 0.585482 0.881356 0.046 Uiso 1 1 calc R U . . .
H82B H 0.615631 0.573290 0.914456 0.046 Uiso 1 1 calc R U . . .
H82C H 0.533342 0.538942 0.891240 0.046 Uiso 1 1 calc R U . . .
C83A C 0.7029(4) 0.58061(18) 0.84426(19) 0.0204(15) Uani 1 1 d D U . . .
H83A H 0.741933 0.595500 0.869926 0.025 Uiso 1 1 calc R U . . .
H83B H 0.660796 0.601792 0.834903 0.025 Uiso 1 1 calc R U . . .
C84A C 0.7713(4) 0.55957(19) 0.80850(19) 0.0224(16) Uani 1 1 d D U . . .
H84A H 0.731515 0.545655 0.782728 0.027 Uiso 1 1 calc R U . . .
H84B H 0.814820 0.581658 0.800961 0.027 Uiso 1 1 calc R U . . .
C85A C 0.9160(4) 0.5465(2) 0.84726(19) 0.0228(16) Uani 1 1 d D U . . .
H85A H 0.952245 0.523787 0.856300 0.034 Uiso 1 1 calc R U . . .
H85B H 0.894718 0.567656 0.872590 0.034 Uiso 1 1 calc R U . . .
H85C H 0.959276 0.560429 0.830205 0.034 Uiso 1 1 calc R U . . .
Yb1B Yb 0.21415(2) 0.83567(2) 0.97403(2) 0.00955(6) Uani 1 1 d . . . . .
S1B S 0.29012(12) 0.91886(5) 1.00566(5) 0.0170(4) Uani 1 1 d . . . . .
S2B S 0.20748(11) 0.88657(5) 0.91790(5) 0.0141(3) Uani 1 1 d . . . . .
O1B O 0.1425(3) 0.84860(12) 1.04311(12) 0.0116(9) Uani 1 1 d D . . . .
O2B O 0.3292(3) 0.82382(12) 1.02715(12) 0.0140(5) Uani 1 1 d D . . . .
N1B N 0.0782(3) 0.79654(15) 0.95270(14) 0.0087(11) Uani 1 1 d . U . . .
N2B N 0.2793(3) 0.77985(15) 0.92964(14) 0.0091(11) Uani 1 1 d . U . . .
N3B N 0.3107(4) 0.95905(16) 0.94220(15) 0.0152(12) Uani 1 1 d . U . . .
C1B C 0.1016(4) 0.76455(18) 0.91564(17) 0.0068(12) Uani 1 1 d . U . . .
C2B C 0.2003(4) 0.75718(18) 0.90470(17) 0.0090(12) Uani 1 1 d . U . . .
C3B C 0.2037(4) 0.72404(17) 0.86439(17) 0.0055(12) Uani 1 1 d . U . . .
C4B C 0.1039(4) 0.71148(18) 0.85411(17) 0.0082(12) Uani 1 1 d . U . . .
C5B C 0.0382(4) 0.73441(18) 0.88443(18) 0.0095(13) Uani 1 1 d . U . . .
C6B C -0.0605(4) 0.72438(18) 0.87880(18) 0.0122(13) Uani 1 1 d . U . . .
H6BA H -0.106775 0.738956 0.898789 0.015 Uiso 1 1 calc R U . . .
C7B C -0.0934(5) 0.69187(19) 0.84267(18) 0.0144(14) Uani 1 1 d . U . . .
H7BA H -0.162180 0.685304 0.838864 0.017 Uiso 1 1 calc R U . . .
C8B C -0.0293(4) 0.66990(19) 0.81341(19) 0.0141(14) Uani 1 1 d . U . . .
H8BA H -0.053763 0.648478 0.789682 0.017 Uiso 1 1 calc R U . . .
C9B C 0.0734(4) 0.67895(19) 0.81833(18) 0.0121(13) Uani 1 1 d . U . . .
C10B C 0.1518(4) 0.65918(18) 0.79069(18) 0.0123(13) Uani 1 1 d . U . . .
H10B H 0.136180 0.637143 0.765954 0.015 Uiso 1 1 calc R U . . .
C11B C 0.2481(4) 0.67203(18) 0.79997(18) 0.0116(13) Uani 1 1 d . U . . .
H11B H 0.298197 0.659081 0.781031 0.014 Uiso 1 1 calc R U . . .
C12B C 0.2760(4) 0.70455(18) 0.83754(17) 0.0097(13) Uani 1 1 d . U . . .
H12B H 0.343677 0.712409 0.843668 0.012 Uiso 1 1 calc R U . . .
C13B C -0.0265(4) 0.80097(18) 0.96082(18) 0.0097(13) Uani 1 1 d . U . . .
C14B C -0.0711(4) 0.77901(18) 0.98877(18) 0.0094(13) Uani 1 1 d . U . . .
C15B C -0.1726(4) 0.78278(18) 0.99569(18) 0.0112(13) Uani 1 1 d . U . . .
H15B H -0.202522 0.767169 1.014033 0.013 Uiso 1 1 calc R U . . .
C16B C -0.2309(4) 0.80829(19) 0.97690(18) 0.0120(13) Uani 1 1 d . U . . .
C17B C -0.1859(4) 0.83070(18) 0.94946(17) 0.0104(13) Uani 1 1 d . U . . .
H17B H -0.225160 0.848427 0.936242 0.013 Uiso 1 1 calc R U . . .
C18B C -0.0844(4) 0.82764(18) 0.94101(18) 0.0104(13) Uani 1 1 d . U . . .
C19B C -0.0126(4) 0.75119(16) 1.01293(16) 0.0115(13) Uani 1 1 d D U . . .
H19B H 0.058197 0.754562 1.005438 0.014 Uiso 1 1 calc R U . . .
C20B C -0.0379(3) 0.70339(9) 0.99575(12) 0.0138(14) Uani 1 1 d DG U . . .
C21B C -0.1200(3) 0.68528(11) 1.01083(11) 0.0165(14) Uani 1 1 d G U . . .
H21B H -0.159735 0.702349 1.032184 0.020 Uiso 1 1 calc R U . . .
C22B C -0.1438(3) 0.64218(12) 0.99468(13) 0.0225(16) Uani 1 1 d G U . . .
H22B H -0.199833 0.629803 1.004996 0.027 Uiso 1 1 calc R U . . .
C23B C -0.0856(3) 0.61721(9) 0.96345(13) 0.0218(16) Uani 1 1 d G U . . .
H23B H -0.101846 0.587753 0.952409 0.026 Uiso 1 1 calc R U . . .
C24B C -0.0035(3) 0.63532(11) 0.94836(11) 0.0191(15) Uani 1 1 d G U . . .
H24B H 0.036241 0.618250 0.927010 0.023 Uiso 1 1 calc R U . . .
C25B C 0.0203(2) 0.67842(12) 0.96451(12) 0.0134(13) Uani 1 1 d G U . . .
H25B H 0.076342 0.690797 0.954199 0.016 Uiso 1 1 calc R U . . .
C26B C -0.0158(3) 0.76715(12) 1.06214(8) 0.0140(14) Uani 1 1 d DG U . . .
C27B C -0.0492(3) 0.80783(11) 1.08103(11) 0.0116(13) Uani 1 1 d G U . . .
H27B H -0.075610 0.825357 1.063683 0.014 Uiso 1 1 calc R U . . .
C28B C -0.0441(3) 0.82286(9) 1.12530(11) 0.0189(7) Uani 1 1 d G U . . .
H28B H -0.067023 0.850657 1.138204 0.023 Uiso 1 1 calc R U . . .
C29B C -0.0056(3) 0.79721(12) 1.15068(8) 0.0166(14) Uani 1 1 d G U . . .
H29B H -0.002065 0.807480 1.180931 0.020 Uiso 1 1 calc R U . . .
C30B C 0.0279(3) 0.75653(11) 1.13179(11) 0.0160(14) Uani 1 1 d G U . . .
H30B H 0.054307 0.739003 1.149138 0.019 Uiso 1 1 calc R U . . .
C31B C 0.0228(3) 0.74150(9) 1.08752(11) 0.0137(14) Uani 1 1 d G U . . .
H31B H 0.045721 0.713702 1.074617 0.016 Uiso 1 1 calc R U . . .
C32B C -0.3400(4) 0.8135(2) 0.98655(19) 0.0176(14) Uani 1 1 d . U . . .
H32D H -0.348354 0.836730 1.012103 0.026 Uiso 1 1 calc R U . . .
H32E H -0.367256 0.786735 0.991658 0.026 Uiso 1 1 calc R U . . .
H32F H -0.374856 0.820369 0.962126 0.026 Uiso 1 1 calc R U . . .
C33B C -0.0408(4) 0.85083(16) 0.90984(16) 0.0100(13) Uani 1 1 d D U . . .
H33B H 0.032502 0.850706 0.914593 0.012 Uiso 1 1 calc R U . . .
C34B C -0.0684(3) 0.89895(9) 0.91825(12) 0.0117(13) Uani 1 1 d DG U . . .
C35B C -0.0798(3) 0.92243(12) 0.96011(10) 0.0178(15) Uani 1 1 d G U . . .
H35B H -0.073093 0.908845 0.983239 0.021 Uiso 1 1 calc R U . . .
C36B C -0.1009(3) 0.96578(11) 0.96813(9) 0.0190(15) Uani 1 1 d G U . . .
H36B H -0.108692 0.981826 0.996744 0.023 Uiso 1 1 calc R U . . .
C37B C -0.1107(3) 0.98565(9) 0.93429(12) 0.0173(14) Uani 1 1 d G U . . .
H37B H -0.125176 1.015283 0.939773 0.021 Uiso 1 1 calc R U . . .
C38B C -0.0994(3) 0.96218(12) 0.89243(10) 0.0173(14) Uani 1 1 d G U . . .
H38B H -0.106060 0.975759 0.869297 0.021 Uiso 1 1 calc R U . . .
C39B C -0.0782(3) 0.91882(11) 0.88440(9) 0.0164(14) Uani 1 1 d G U . . .
H39B H -0.070461 0.902778 0.855791 0.020 Uiso 1 1 calc R U . . .
C40B C -0.0591(3) 0.82651(12) 0.86307(9) 0.0102(13) Uani 1 1 d DG U . . .
C41B C 0.0208(2) 0.81115(13) 0.83759(11) 0.0153(14) Uani 1 1 d G U . . .
H41B H 0.086186 0.815254 0.849289 0.018 Uiso 1 1 calc R U . . .
C42B C 0.0051(2) 0.78977(12) 0.79501(11) 0.0157(14) Uani 1 1 d G U . . .
H42B H 0.059720 0.779270 0.777595 0.019 Uiso 1 1 calc R U . . .
C43B C -0.0906(3) 0.78376(12) 0.77789(9) 0.0156(14) Uani 1 1 d G U . . .
H43B H -0.101316 0.769150 0.748788 0.019 Uiso 1 1 calc R U . . .
C44B C -0.1705(2) 0.79912(13) 0.80337(11) 0.0186(15) Uani 1 1 d G U . . .
H44B H -0.235889 0.795013 0.791674 0.022 Uiso 1 1 calc R U . . .
C45B C -0.1548(2) 0.82050(12) 0.84596(11) 0.0137(14) Uani 1 1 d G U . . .
H45B H -0.209425 0.830996 0.863369 0.016 Uiso 1 1 calc R U . . .
C46B C 0.3738(4) 0.76024(19) 0.92065(18) 0.0121(13) Uani 1 1 d . U . . .
C47B C 0.4451(4) 0.77865(18) 0.89778(18) 0.0096(13) Uani 1 1 d . U . . .
C48B C 0.5385(4) 0.76070(18) 0.89112(18) 0.0114(13) Uani 1 1 d . U . . .
H48B H 0.586952 0.774245 0.877395 0.014 Uiso 1 1 calc R U . . .
C49B C 0.5632(4) 0.72376(19) 0.90384(18) 0.0121(13) Uani 1 1 d . U . . .
C50B C 0.4917(4) 0.70545(19) 0.92474(18) 0.0138(14) Uani 1 1 d . U . . .
H50B H 0.506731 0.679689 0.932966 0.017 Uiso 1 1 calc R U . . .
C51B C 0.3984(4) 0.72309(18) 0.93431(17) 0.0085(12) Uani 1 1 d . U . . .
C52B C 0.4196(4) 0.81528(17) 0.87719(16) 0.0105(13) Uani 1 1 d D U . . .
H52B H 0.358427 0.827825 0.891844 0.013 Uiso 1 1 calc R U . . .
C53B C 0.3890(3) 0.80001(12) 0.82929(8) 0.0119(13) Uani 1 1 d DG U . . .
C54B C 0.3056(3) 0.81727(10) 0.81441(10) 0.0143(14) Uani 1 1 d G U . . .
H54B H 0.268694 0.838233 0.833497 0.017 Uiso 1 1 calc R U . . .
C55B C 0.2762(2) 0.80384(12) 0.77162(11) 0.0162(14) Uani 1 1 d G U . . .
H55B H 0.219236 0.815630 0.761460 0.019 Uiso 1 1 calc R U . . .
C56B C 0.3302(3) 0.77316(12) 0.74370(8) 0.0155(14) Uani 1 1 d G U . . .
H56B H 0.310127 0.763984 0.714457 0.019 Uiso 1 1 calc R U . . .
C57B C 0.4136(3) 0.75591(10) 0.75857(10) 0.0133(13) Uani 1 1 d G U . . .
H57B H 0.450476 0.734940 0.739491 0.016 Uiso 1 1 calc R U . . .
C58B C 0.4430(2) 0.76933(12) 0.80136(11) 0.0144(14) Uani 1 1 d G U . . .
H58B H 0.499935 0.757542 0.811527 0.017 Uiso 1 1 calc R U . . .
C59B C 0.4972(2) 0.85183(11) 0.88754(11) 0.0104(13) Uani 1 1 d DG U . . .
C60B C 0.4990(2) 0.87742(12) 0.92900(10) 0.0154(14) Uani 1 1 d G U . . .
H60B H 0.450499 0.873249 0.948792 0.018 Uiso 1 1 calc R U . . .
C61B C 0.5719(3) 0.90911(11) 0.94150(9) 0.0157(14) Uani 1 1 d G U . . .
H61B H 0.573106 0.926603 0.969834 0.019 Uiso 1 1 calc R U . . .
C62B C 0.6429(2) 0.91522(11) 0.91254(12) 0.0209(15) Uani 1 1 d G U . . .
H62B H 0.692671 0.936879 0.921080 0.025 Uiso 1 1 calc R U . . .
C63B C 0.6411(2) 0.88963(12) 0.87108(11) 0.0178(15) Uani 1 1 d G U . . .
H63B H 0.689631 0.893801 0.851287 0.021 Uiso 1 1 calc R U . . .
C64B C 0.5683(3) 0.85794(11) 0.85858(9) 0.0135(13) Uani 1 1 d G U . . .
H64B H 0.567023 0.840447 0.830244 0.016 Uiso 1 1 calc R U . . .
C65B C 0.6659(4) 0.70543(19) 0.89651(19) 0.0149(14) Uani 1 1 d . U . . .
H65D H 0.697112 0.704958 0.924126 0.022 Uiso 1 1 calc R U . . .
H65E H 0.705979 0.723292 0.882100 0.022 Uiso 1 1 calc R U . . .
H65F H 0.660991 0.676193 0.878573 0.022 Uiso 1 1 calc R U . . .
C66B C 0.3264(4) 0.70240(18) 0.95985(15) 0.0100(13) Uani 1 1 d D U . . .
H66B H 0.259630 0.714108 0.955937 0.012 Uiso 1 1 calc R U . . .
C67B C 0.3488(3) 0.71312(13) 1.00830(8) 0.0111(13) Uani 1 1 d DG U . . .
C68B C 0.4452(2) 0.71863(12) 1.02464(11) 0.0135(14) Uani 1 1 d G U . . .
H68B H 0.498476 0.720859 1.006302 0.016 Uiso 1 1 calc R U . . .
C69B C 0.4635(2) 0.72086(12) 1.06781(11) 0.0164(14) Uani 1 1 d G U . . .
H69B H 0.529367 0.724625 1.078982 0.020 Uiso 1 1 calc R U . . .
C70B C 0.3855(3) 0.71760(13) 1.09465(8) 0.0169(14) Uani 1 1 d G U . . .
H70B H 0.398023 0.719126 1.124154 0.020 Uiso 1 1 calc R U . . .
C71B C 0.2891(2) 0.71209(12) 1.07831(10) 0.0156(14) Uani 1 1 d G U . . .
H71B H 0.235786 0.709862 1.096645 0.019 Uiso 1 1 calc R U . . .
C72B C 0.2708(2) 0.70986(12) 1.03513(11) 0.0126(13) Uani 1 1 d G U . . .
H72B H 0.204893 0.706095 1.023965 0.015 Uiso 1 1 calc R U . . .
C73B C 0.3182(4) 0.65338(19) 0.94199(18) 0.0114(6) Uani 1 1 d . U . . .
C74B C 0.2567(4) 0.63609(19) 0.90704(18) 0.0132(13) Uani 1 1 d . U . . .
H74B H 0.220106 0.654736 0.893928 0.016 Uiso 1 1 calc R U . . .
C75B C 0.2474(4) 0.59214(19) 0.89082(19) 0.0152(14) Uani 1 1 d . U . . .
H75B H 0.204146 0.580790 0.867152 0.018 Uiso 1 1 calc R U . . .
C76B C 0.3023(4) 0.56486(19) 0.90966(18) 0.0138(14) Uani 1 1 d . U . . .
H76B H 0.296853 0.534748 0.898586 0.017 Uiso 1 1 calc R U . . .
C77B C 0.3644(4) 0.58112(19) 0.94413(19) 0.0162(14) Uani 1 1 d . U . . .
H77B H 0.402110 0.562369 0.956667 0.019 Uiso 1 1 calc R U . . .
C78B C 0.3716(4) 0.62542(19) 0.96064(19) 0.0162(14) Uani 1 1 d . U . . .
H78B H 0.413422 0.636619 0.984860 0.019 Uiso 1 1 calc R U . . .
C79B C 0.2736(4) 0.92583(19) 0.95447(18) 0.0122(13) Uani 1 1 d . U . . .
C80B C 0.3653(5) 0.9941(2) 0.9712(2) 0.0265(17) Uani 1 1 d . U . . .
H80D H 0.358930 0.991194 1.000725 0.040 Uiso 1 1 calc R U . . .
H80E H 0.338174 1.021536 0.968675 0.040 Uiso 1 1 calc R U . . .
H80F H 0.435293 0.993001 0.963561 0.040 Uiso 1 1 calc R U . . .
C81B C 0.3049(5) 0.9624(2) 0.89703(19) 0.0214(15) Uani 1 1 d . U . . .
H81D H 0.236854 0.956252 0.886073 0.032 Uiso 1 1 calc R U . . .
H81E H 0.349463 0.941712 0.879749 0.032 Uiso 1 1 calc R U . . .
H81F H 0.324506 0.991449 0.895364 0.032 Uiso 1 1 calc R U . . .
C82B C 0.1064(5) 0.88920(18) 1.0665(2) 0.0215(15) Uani 1 1 d D U . . .
H82D H 0.053802 0.884402 1.085598 0.032 Uiso 1 1 calc R U . . .
H82E H 0.079973 0.905035 1.046272 0.032 Uiso 1 1 calc R U . . .
H82F H 0.160691 0.905822 1.083425 0.032 Uiso 1 1 calc R U . . .
C83B C 0.1918(4) 0.8252(2) 1.07027(19) 0.0214(15) Uani 1 1 d D U . . .
H83C H 0.178315 0.794147 1.059384 0.026 Uiso 1 1 calc R U . . .
H83D H 0.166090 0.833965 1.099692 0.026 Uiso 1 1 calc R U . . .
C84B C 0.3023(4) 0.8341(2) 1.07109(17) 0.0174(14) Uani 1 1 d D U . . .
H84C H 0.317681 0.864554 1.084576 0.021 Uiso 1 1 calc R U . . .
H84D H 0.337838 0.815915 1.087137 0.021 Uiso 1 1 calc R U . . .
C85B C 0.4344(4) 0.8285(2) 1.02316(19) 0.0202(15) Uani 1 1 d D U . . .
H85D H 0.468644 0.810139 1.038889 0.030 Uiso 1 1 calc R U . . .
H85E H 0.454494 0.858467 1.035017 0.030 Uiso 1 1 calc R U . . .
H85F H 0.451704 0.820176 0.992842 0.030 Uiso 1 1 calc R U . . .
Yb1C Yb 0.81993(2) 0.66453(2) 0.51060(2) 0.01021(6) Uani 1 1 d . . . . .
S1C S 0.69011(11) 0.59497(5) 0.48415(5) 0.0136(3) Uani 1 1 d . . . . .
S2C S 0.84514(11) 0.60176(5) 0.55215(5) 0.0144(3) Uani 1 1 d . . . . .
O1C O 0.8895(3) 0.63670(12) 0.44307(12) 0.0141(9) Uani 1 1 d D . . . .
O2C O 0.7293(3) 0.68658(12) 0.45625(12) 0.0140(5) Uani 1 1 d D . . . .
N1C N 0.9565(3) 0.70329(15) 0.53381(14) 0.0090(11) Uani 1 1 d . U . . .
N2C N 0.7538(3) 0.71468(15) 0.55987(14) 0.0085(10) Uani 1 1 d . U . . .
N3C N 0.6922(4) 0.54752(16) 0.54205(16) 0.0153(12) Uani 1 1 d . U . . .
C1C C 0.9303(4) 0.73314(18) 0.57169(18) 0.0099(13) Uani 1 1 d . U . . .
C2C C 0.8328(4) 0.73847(18) 0.58445(18) 0.0112(13) Uani 1 1 d . U . . .
C3C C 0.8307(4) 0.77091(19) 0.62578(18) 0.0115(13) Uani 1 1 d . U . . .
C4C C 0.9292(4) 0.78458(18) 0.63550(17) 0.0087(12) Uani 1 1 d . U . . .
C5C C 0.9947(4) 0.76274(18) 0.60369(18) 0.0115(13) Uani 1 1 d . U . . .
C6C C 1.0941(4) 0.77349(19) 0.60936(19) 0.0140(14) Uani 1 1 d . U . . .
H6CA H 1.140334 0.759385 0.589058 0.017 Uiso 1 1 calc R U . . .
C7C C 1.1273(5) 0.80544(19) 0.64530(19) 0.0170(14) Uani 1 1 d . U . . .
H7CA H 1.195784 0.812721 0.648672 0.020 Uiso 1 1 calc R U . . .
C8C C 1.0621(4) 0.82627(19) 0.67561(19) 0.0145(14) Uani 1 1 d . U . . .
H8CA H 1.086348 0.847243 0.699766 0.017 Uiso 1 1 calc R U . . .
C9C C 0.9603(4) 0.81667(19) 0.67098(19) 0.0138(14) Uani 1 1 d . U . . .
C10C C 0.8846(4) 0.83609(19) 0.69872(19) 0.0163(14) Uani 1 1 d . U . . .
H10C H 0.900717 0.858202 0.723332 0.020 Uiso 1 1 calc R U . . .
C11C C 0.7885(5) 0.82283(19) 0.68986(19) 0.0166(14) Uani 1 1 d . U . . .
H11C H 0.739072 0.835884 0.709112 0.020 Uiso 1 1 calc R U . . .
C12C C 0.7587(4) 0.79054(19) 0.65336(18) 0.0146(14) Uani 1 1 d . U . . .
H12C H 0.690911 0.782601 0.648014 0.018 Uiso 1 1 calc R U . . .
C13C C 1.0613(4) 0.70001(18) 0.52521(18) 0.0107(13) Uani 1 1 d . U . . .
C14C C 1.1057(4) 0.72520(18) 0.49944(18) 0.0112(13) Uani 1 1 d . U . . .
C15C C 1.2059(4) 0.72026(18) 0.48983(18) 0.0124(13) Uani 1 1 d . U . . .
H15C H 1.233551 0.735912 0.471003 0.015 Uiso 1 1 calc R U . . .
C16C C 1.2662(4) 0.69391(19) 0.50625(18) 0.0130(13) Uani 1 1 d . U . . .
C17C C 1.2232(4) 0.67007(19) 0.53250(18) 0.0126(13) Uani 1 1 d . U . . .
H17C H 1.263434 0.651668 0.544427 0.015 Uiso 1 1 calc R U . . .
C18C C 1.1222(4) 0.67248(18) 0.54182(18) 0.0099(13) Uani 1 1 d . U . . .
C19C C 1.0475(4) 0.75773(17) 0.48105(16) 0.0128(13) Uani 1 1 d D U . . .
H19C H 0.984380 0.762529 0.497188 0.015 Uiso 1 1 calc R U . . .
C20C C 1.1042(3) 0.80134(10) 0.49121(12) 0.0151(14) Uani 1 1 d DG U . . .
C21C C 1.0818(3) 0.83190(12) 0.52812(11) 0.0178(15) Uani 1 1 d G U . . .
H21C H 1.030279 0.826416 0.546034 0.021 Uiso 1 1 calc R U . . .
C22C C 1.1347(3) 0.87049(11) 0.53882(10) 0.0205(15) Uani 1 1 d G U . . .
H22C H 1.119396 0.891385 0.564048 0.025 Uiso 1 1 calc R U . . .
C23C C 1.2101(3) 0.87852(10) 0.51261(13) 0.0225(16) Uani 1 1 d G U . . .
H23C H 1.246233 0.904898 0.519926 0.027 Uiso 1 1 calc R U . . .
C24C C 1.2325(3) 0.84796(13) 0.47570(12) 0.0209(15) Uani 1 1 d G U . . .
H24C H 1.283954 0.853441 0.457789 0.025 Uiso 1 1 calc R U . . .
C25C C 1.1795(3) 0.80936(11) 0.46500(10) 0.0169(14) Uani 1 1 d G U . . .
H25C H 1.194838 0.788473 0.439775 0.020 Uiso 1 1 calc R U . . .
C26C C 1.0179(3) 0.74237(11) 0.43342(8) 0.0115(13) Uani 1 1 d DG U . . .
C27C C 0.9616(3) 0.76954(9) 0.41518(11) 0.0137(13) Uani 1 1 d G U . . .
H27C H 0.944325 0.796922 0.431845 0.016 Uiso 1 1 calc R U . . .
C28C C 0.9305(3) 0.75665(11) 0.37257(11) 0.0189(7) Uani 1 1 d G U . . .
H28C H 0.892026 0.775215 0.360103 0.023 Uiso 1 1 calc R U . . .
C29C C 0.9558(3) 0.71658(12) 0.34819(8) 0.0160(14) Uani 1 1 d G U . . .
H29C H 0.934573 0.707768 0.319060 0.019 Uiso 1 1 calc R U . . .
C30C C 1.0121(3) 0.68941(9) 0.36642(10) 0.0130(13) Uani 1 1 d G U . . .
H30C H 1.029419 0.662027 0.349758 0.016 Uiso 1 1 calc R U . . .
C31C C 1.0432(3) 0.70230(11) 0.40904(11) 0.0136(13) Uani 1 1 d G U . . .
H31C H 1.081718 0.683733 0.421500 0.016 Uiso 1 1 calc R U . . .
C32C C 1.3743(4) 0.69037(19) 0.49575(18) 0.0146(14) Uani 1 1 d . U . . .
H32G H 1.395287 0.660891 0.493681 0.022 Uiso 1 1 calc R U . . .
H32H H 1.413018 0.709918 0.518381 0.022 Uiso 1 1 calc R U . . .
H32I H 1.385008 0.697992 0.468339 0.022 Uiso 1 1 calc R U . . .
C33C C 1.0808(4) 0.64515(16) 0.57060(16) 0.0111(13) Uani 1 1 d D U . . .
H33C H 1.007182 0.646847 0.568015 0.013 Uiso 1 1 calc R U . . .
C34C C 1.1036(3) 0.59705(8) 0.55650(12) 0.0115(13) Uani 1 1 d DG U . . .
C35C C 1.1274(3) 0.57798(11) 0.51444(10) 0.0148(14) Uani 1 1 d G U . . .
H35C H 1.138127 0.595191 0.494530 0.018 Uiso 1 1 calc R U . . .
C36C C 1.1354(3) 0.53373(12) 0.50150(9) 0.0201(15) Uani 1 1 d G U . . .
H36C H 1.151583 0.520698 0.472752 0.024 Uiso 1 1 calc R U . . .
C37C C 1.1196(3) 0.50855(8) 0.53062(12) 0.0207(15) Uani 1 1 d G U . . .
H37C H 1.125083 0.478311 0.521781 0.025 Uiso 1 1 calc R U . . .
C38C C 1.0959(3) 0.52762(11) 0.57268(11) 0.0168(14) Uani 1 1 d G U . . .
H38C H 1.085126 0.510415 0.592589 0.020 Uiso 1 1 calc R U . . .
C39C C 1.0879(3) 0.57187(11) 0.58562(9) 0.0140(14) Uani 1 1 d G U . . .
H39C H 1.071668 0.584907 0.614368 0.017 Uiso 1 1 calc R U . . .
C40C C 1.1058(3) 0.66406(12) 0.61825(9) 0.0102(13) Uani 1 1 d DG U . . .
C41C C 1.2015(2) 0.66217(12) 0.63412(11) 0.0158(14) Uani 1 1 d G U . . .
H41C H 1.251885 0.648860 0.615562 0.019 Uiso 1 1 calc R U . . .
C42C C 1.2234(2) 0.67975(13) 0.67715(12) 0.0210(15) Uani 1 1 d G U . . .
H42C H 1.288809 0.678456 0.688002 0.025 Uiso 1 1 calc R U . . .
C43C C 1.1497(3) 0.69922(13) 0.70431(9) 0.0173(14) Uani 1 1 d G U . . .
H43C H 1.164703 0.711236 0.733723 0.021 Uiso 1 1 calc R U . . .
C44C C 1.0541(2) 0.70111(12) 0.68844(11) 0.0183(15) Uani 1 1 d G U . . .
H44C H 1.003673 0.714419 0.707004 0.022 Uiso 1 1 calc R U . . .
C45C C 1.0321(2) 0.68353(13) 0.64541(11) 0.0153(14) Uani 1 1 d G U . . .
H45C H 0.966747 0.684824 0.634564 0.018 Uiso 1 1 calc R U . . .
C46C C 0.6578(4) 0.73136(18) 0.57198(18) 0.0103(13) Uani 1 1 d . U . . .
C47C C 0.6250(4) 0.76913(18) 0.56047(18) 0.0103(13) Uani 1 1 d . U . . .
C48C C 0.5330(4) 0.78537(19) 0.57555(18) 0.0142(14) Uani 1 1 d . U . . .
H48C H 0.512868 0.811911 0.570304 0.017 Uiso 1 1 calc R U . . .
C49C C 0.4706(4) 0.76421(18) 0.59770(18) 0.0098(13) Uani 1 1 d . U . . .
C50C C 0.5001(4) 0.72563(19) 0.60553(18) 0.0143(14) Uani 1 1 d . U . . .
H50C H 0.456070 0.709914 0.619112 0.017 Uiso 1 1 calc R U . . .
C51C C 0.5937(4) 0.70943(18) 0.59376(18) 0.0098(13) Uani 1 1 d . U . . .
C52C C 0.6868(4) 0.79118(17) 0.53268(16) 0.0135(13) Uani 1 1 d D U . . .
H52C H 0.748311 0.774029 0.526552 0.016 Uiso 1 1 calc R U . . .
C53C C 0.7220(3) 0.83671(10) 0.55493(12) 0.0156(14) Uani 1 1 d DG U . . .
C54C C 0.6593(2) 0.87117(13) 0.55800(13) 0.0227(16) Uani 1 1 d G U . . .
H54C H 0.594524 0.866732 0.545674 0.027 Uiso 1 1 calc R U . . .
C55C C 0.6913(3) 0.91213(11) 0.57912(14) 0.0282(17) Uani 1 1 d G U . . .
H55C H 0.648480 0.935684 0.581214 0.034 Uiso 1 1 calc R U . . .
C56C C 0.7861(3) 0.91863(10) 0.59716(13) 0.0325(18) Uani 1 1 d G U . . .
H56C H 0.807990 0.946623 0.611585 0.039 Uiso 1 1 calc R U . . .
C57C C 0.8488(2) 0.88417(14) 0.59409(13) 0.0336(19) Uani 1 1 d G U . . .
H57C H 0.913546 0.888609 0.606418 0.040 Uiso 1 1 calc R U . . .
C58C C 0.8167(3) 0.84321(12) 0.57298(14) 0.0290(17) Uani 1 1 d G U . . .
H58C H 0.859593 0.819656 0.570877 0.035 Uiso 1 1 calc R U . . .
C59C C 0.6405(3) 0.79125(13) 0.48850(9) 0.0145(14) Uani 1 1 d DG U . . .
C60C C 0.5394(3) 0.79184(13) 0.48028(11) 0.0181(15) Uani 1 1 d G U . . .
H60C H 0.493809 0.790011 0.502048 0.022 Uiso 1 1 calc R U . . .
C61C C 0.5048(2) 0.79512(13) 0.44022(12) 0.0203(15) Uani 1 1 d G U . . .
H61C H 0.435696 0.795523 0.434605 0.024 Uiso 1 1 calc R U . . .
C62C C 0.5715(3) 0.79780(14) 0.40837(9) 0.0232(16) Uani 1 1 d G U . . .
H62C H 0.547909 0.800038 0.380992 0.028 Uiso 1 1 calc R U . . .
C63C C 0.6727(3) 0.79721(13) 0.41659(11) 0.0224(16) Uani 1 1 d G U . . .
H63C H 0.718236 0.799041 0.394821 0.027 Uiso 1 1 calc R U . . .
C64C C 0.7072(2) 0.79393(13) 0.45665(12) 0.0178(14) Uani 1 1 d G U . . .
H64C H 0.776351 0.793528 0.462263 0.021 Uiso 1 1 calc R U . . .
C65C C 0.3689(4) 0.78226(19) 0.61129(19) 0.0165(14) Uani 1 1 d . U . . .
H65G H 0.376217 0.805361 0.637278 0.025 Uiso 1 1 calc R U . . .
H65H H 0.326081 0.759457 0.617044 0.025 Uiso 1 1 calc R U . . .
H65I H 0.339294 0.793536 0.588263 0.025 Uiso 1 1 calc R U . . .
C66C C 0.6256(4) 0.66954(17) 0.60835(16) 0.0098(13) Uani 1 1 d D U . . .
H66C H 0.679641 0.656618 0.588788 0.012 Uiso 1 1 calc R U . . .
C67C C 0.5420(2) 0.63526(11) 0.60211(12) 0.0123(13) Uani 1 1 d DG U . . .
C68C C 0.4922(3) 0.62401(11) 0.56276(10) 0.0127(13) Uani 1 1 d G U . . .
H68C H 0.510380 0.637125 0.540330 0.015 Uiso 1 1 calc R U . . .
C69C C 0.4159(3) 0.59355(12) 0.55624(10) 0.0147(14) Uani 1 1 d G U . . .
H69C H 0.381862 0.585860 0.529354 0.018 Uiso 1 1 calc R U . . .
C70C C 0.3893(2) 0.57436(11) 0.58907(12) 0.0186(15) Uani 1 1 d G U . . .
H70C H 0.337113 0.553544 0.584611 0.022 Uiso 1 1 calc R U . . .
C71C C 0.4391(3) 0.58561(12) 0.62841(11) 0.0254(16) Uani 1 1 d G U . . .
H71C H 0.420883 0.572491 0.650843 0.031 Uiso 1 1 calc R U . . .
C72C C 0.5154(3) 0.61606(13) 0.63493(9) 0.0226(16) Uani 1 1 d G U . . .
H72C H 0.549401 0.623756 0.661819 0.027 Uiso 1 1 calc R U . . .
C73C C 0.6718(3) 0.68077(12) 0.65400(9) 0.0114(6) Uani 1 1 d DG U . . .
C74C C 0.7567(3) 0.66007(11) 0.66249(10) 0.0176(14) Uani 1 1 d G U . . .
H74C H 0.787474 0.640122 0.640033 0.021 Uiso 1 1 calc R U . . .
C75C C 0.7966(2) 0.66856(12) 0.70382(12) 0.0162(14) Uani 1 1 d G U . . .
H75C H 0.854664 0.654419 0.709625 0.019 Uiso 1 1 calc R U . . .
C76C C 0.7516(3) 0.69775(12) 0.73668(9) 0.0154(14) Uani 1 1 d G U . . .
H76C H 0.778902 0.703554 0.764928 0.018 Uiso 1 1 calc R U . . .
C77C C 0.6667(3) 0.71844(11) 0.72819(10) 0.0173(14) Uani 1 1 d G U . . .
H77C H 0.635948 0.738393 0.750641 0.021 Uiso 1 1 calc R U . . .
C78C C 0.6268(2) 0.70995(12) 0.68685(12) 0.0165(14) Uani 1 1 d G U . . .
H78C H 0.568755 0.724097 0.681049 0.020 Uiso 1 1 calc R U . . .
C79C C 0.7356(4) 0.57783(18) 0.52718(18) 0.0115(13) Uani 1 1 d . U . . .
C80C C 0.6068(4) 0.52315(19) 0.52094(19) 0.0179(15) Uani 1 1 d . U . . .
H80G H 0.554114 0.523919 0.541717 0.027 Uiso 1 1 calc R U . . .
H80H H 0.625495 0.493384 0.509158 0.027 Uiso 1 1 calc R U . . .
H80I H 0.583178 0.535675 0.497687 0.027 Uiso 1 1 calc R U . . .
C81C C 0.7233(5) 0.5364(2) 0.58176(19) 0.0186(15) Uani 1 1 d . U . . .
H81G H 0.793856 0.543291 0.587237 0.028 Uiso 1 1 calc R U . . .
H81H H 0.711855 0.505646 0.579085 0.028 Uiso 1 1 calc R U . . .
H81I H 0.684937 0.552702 0.605599 0.028 Uiso 1 1 calc R U . . .
C82C C 0.9435(5) 0.59730(18) 0.4367(2) 0.0223(16) Uani 1 1 d D U . . .
H82G H 0.989049 0.595460 0.412879 0.033 Uiso 1 1 calc R U . . .
H82H H 0.896917 0.572882 0.430016 0.033 Uiso 1 1 calc R U . . .
H82I H 0.981327 0.596832 0.462850 0.033 Uiso 1 1 calc R U . . .
C83C C 0.8282(4) 0.63737(18) 0.40669(17) 0.0154(14) Uani 1 1 d D U . . .
H83E H 0.777670 0.614039 0.402146 0.019 Uiso 1 1 calc R U . . .
H83F H 0.868559 0.633539 0.380622 0.019 Uiso 1 1 calc R U . . .
C84C C 0.7791(4) 0.68068(18) 0.41601(17) 0.0169(14) Uani 1 1 d D U . . .
H84E H 0.829516 0.703713 0.417583 0.020 Uiso 1 1 calc R U . . .
H84F H 0.730900 0.681879 0.392831 0.020 Uiso 1 1 calc R U . . .
C85C C 0.6233(4) 0.68358(19) 0.45186(18) 0.0159(14) Uani 1 1 d D U . . .
H85G H 0.599562 0.706278 0.438732 0.024 Uiso 1 1 calc R U . . .
H85H H 0.594221 0.686851 0.480188 0.024 Uiso 1 1 calc R U . . .
H85I H 0.603898 0.655571 0.433672 0.024 Uiso 1 1 calc R U . . .
Yb1D Yb 0.30487(2) 0.01528(2) 0.66571(2) 0.01055(6) Uani 1 1 d . . . . .
S1D S 0.18424(12) -0.01010(5) 0.59291(5) 0.0155(3) Uani 1 1 d . . . . .
S2D S 0.33231(12) 0.06085(5) 0.60677(5) 0.0159(4) Uani 1 1 d . . . . .
O1D O 0.3814(3) -0.05176(12) 0.63884(13) 0.0145(10) Uani 1 1 d D . . . .
O2D O 0.2166(3) -0.04165(12) 0.68492(13) 0.0140(5) Uani 1 1 d D . . . .
N1D N 0.4416(3) 0.04024(14) 0.70268(14) 0.0078(10) Uani 1 1 d . U . . .
N2D N 0.2398(3) 0.06026(15) 0.72069(15) 0.0117(11) Uani 1 1 d . U . . .
N3D N 0.1935(4) 0.04846(16) 0.54615(16) 0.0161(12) Uani 1 1 d . U . . .
C1D C 0.4160(4) 0.07698(18) 0.73419(17) 0.0083(12) Uani 1 1 d . U . . .
C2D C 0.3171(4) 0.08789(18) 0.74221(17) 0.0076(12) Uani 1 1 d . U . . .
C3D C 0.3133(4) 0.12843(18) 0.77449(17) 0.0085(12) Uani 1 1 d . U . . .
C4D C 0.4133(4) 0.13999(18) 0.78757(18) 0.0100(13) Uani 1 1 d . U . . .
C5D C 0.4799(4) 0.10921(18) 0.76365(18) 0.0102(13) Uani 1 1 d . U . . .
C6D C 0.5785(4) 0.11559(19) 0.77371(18) 0.0141(14) Uani 1 1 d . U . . .
H6DA H 0.625353 0.096117 0.758733 0.017 Uiso 1 1 calc R U . . .
C7D C 0.6111(5) 0.15129(19) 0.80650(18) 0.0153(14) Uani 1 1 d . U . . .
H7DA H 0.679947 0.155383 0.812834 0.018 Uiso 1 1 calc R U . . .
C8D C 0.5461(4) 0.18006(19) 0.82933(18) 0.0132(13) Uani 1 1 d . U . . .
H8DA H 0.569824 0.203351 0.851436 0.016 Uiso 1 1 calc R U . . .
C9D C 0.4431(4) 0.17475(19) 0.81966(18) 0.0132(14) Uani 1 1 d . U . . .
C10D C 0.3649(4) 0.2016(2) 0.83968(19) 0.0160(14) Uani 1 1 d . U . . .
H10D H 0.380094 0.225872 0.862339 0.019 Uiso 1 1 calc R U . . .
C11D C 0.2691(4) 0.19267(18) 0.82651(18) 0.0119(13) Uani 1 1 d . U . . .
H11D H 0.219107 0.211625 0.839499 0.014 Uiso 1 1 calc R U . . .
C12D C 0.2414(4) 0.15590(18) 0.79396(18) 0.0122(13) Uani 1 1 d . U . . .
H12D H 0.173822 0.150314 0.785705 0.015 Uiso 1 1 calc R U . . .
C13D C 0.5461(4) 0.03100(18) 0.70099(18) 0.0099(13) Uani 1 1 d . U . . .
C14D C 0.6119(4) 0.04939(18) 0.67565(18) 0.0119(13) Uani 1 1 d . U . . .
C15D C 0.7129(4) 0.03997(18) 0.67733(18) 0.0118(13) Uani 1 1 d . U . . .
H15D H 0.757890 0.052715 0.661328 0.014 Uiso 1 1 calc R U . . .
C16D C 0.7497(4) 0.01265(19) 0.70156(19) 0.0138(14) Uani 1 1 d . U . . .
C17D C 0.6837(4) -0.00494(19) 0.72545(19) 0.0146(14) Uani 1 1 d . U . . .
H17D H 0.707568 -0.023816 0.741901 0.018 Uiso 1 1 calc R U . . .
C18D C 0.5829(4) 0.00429(18) 0.72605(18) 0.0108(13) Uani 1 1 d . U . . .
C19D C 0.5746(4) 0.07777(16) 0.64714(16) 0.0121(13) Uani 1 1 d D U . . .
H19D H 0.501099 0.078659 0.650387 0.015 Uiso 1 1 calc R U . . .
C20D C 0.5923(3) 0.06092(12) 0.59874(9) 0.0168(14) Uani 1 1 d DG U . . .
C21D C 0.6365(3) 0.02187(12) 0.58208(11) 0.0179(15) Uani 1 1 d G U . . .
H21D H 0.660478 0.005248 0.600793 0.021 Uiso 1 1 calc R U . . .
C22D C 0.6456(3) 0.00715(10) 0.53803(12) 0.0218(16) Uani 1 1 d G U . . .
H22D H 0.675809 -0.019536 0.526641 0.026 Uiso 1 1 calc R U . . .
C23D C 0.6105(3) 0.03147(12) 0.51064(9) 0.0179(15) Uani 1 1 d G U . . .
H23D H 0.616690 0.021411 0.480539 0.022 Uiso 1 1 calc R U . . .
C24D C 0.5662(3) 0.07052(12) 0.52730(11) 0.0188(15) Uani 1 1 d G U . . .
H24D H 0.542239 0.087142 0.508588 0.023 Uiso 1 1 calc R U . . .
C25D C 0.5571(3) 0.08524(10) 0.57135(12) 0.0186(15) Uani 1 1 d G U . . .
H25D H 0.526906 0.111927 0.582739 0.022 Uiso 1 1 calc R U . . .
C26D C 0.6121(3) 0.12468(9) 0.66206(13) 0.0165(14) Uani 1 1 d DG U . . .
C27D C 0.7042(3) 0.13676(11) 0.64967(12) 0.0203(15) Uani 1 1 d G U . . .
H27D H 0.746691 0.115734 0.633857 0.024 Uiso 1 1 calc R U . . .
C28D C 0.7341(2) 0.17960(12) 0.66041(13) 0.0189(7) Uani 1 1 d G U . . .
H28D H 0.797086 0.187860 0.651943 0.023 Uiso 1 1 calc R U . . .
C29D C 0.6719(3) 0.21037(9) 0.68355(14) 0.0235(16) Uani 1 1 d G U . . .
H29D H 0.692406 0.239650 0.690891 0.028 Uiso 1 1 calc R U . . .
C30D C 0.5798(3) 0.19829(11) 0.69594(12) 0.0229(16) Uani 1 1 d G U . . .
H30D H 0.537332 0.219313 0.711754 0.028 Uiso 1 1 calc R U . . .
C31D C 0.5499(2) 0.15544(12) 0.68520(13) 0.0168(14) Uani 1 1 d G U . . .
H31D H 0.486935 0.147187 0.693670 0.020 Uiso 1 1 calc R U . . .
C32D C 0.8584(5) 0.0007(2) 0.7009(2) 0.0233(16) Uani 1 1 d . U . . .
H32J H 0.898700 0.025998 0.714469 0.035 Uiso 1 1 calc R U . . .
H32K H 0.878775 -0.009859 0.671126 0.035 Uiso 1 1 calc R U . . .
H32L H 0.867731 -0.021750 0.716514 0.035 Uiso 1 1 calc R U . . .
C33D C 0.5169(4) -0.01838(16) 0.75267(16) 0.0128(13) Uani 1 1 d D U . . .
H33D H 0.447548 -0.010434 0.747092 0.015 Uiso 1 1 calc R U . . .
C34D C 0.5200(3) -0.06756(8) 0.73724(11) 0.0123(13) Uani 1 1 d DG U . . .
C35D C 0.5517(3) -0.08665(11) 0.69631(11) 0.0127(13) Uani 1 1 d G U . . .
H35D H 0.574729 -0.069377 0.678057 0.015 Uiso 1 1 calc R U . . .
C36D C 0.5496(3) -0.13102(11) 0.68209(9) 0.0191(15) Uani 1 1 d G U . . .
H36D H 0.571208 -0.144069 0.654110 0.023 Uiso 1 1 calc R U . . .
C37D C 0.5158(3) -0.15630(8) 0.70879(12) 0.0166(14) Uani 1 1 d G U . . .
H37D H 0.514407 -0.186621 0.699070 0.020 Uiso 1 1 calc R U . . .
C38D C 0.4842(3) -0.13721(11) 0.74972(11) 0.0167(14) Uani 1 1 d G U . . .
H38D H 0.461126 -0.154483 0.767976 0.020 Uiso 1 1 calc R U . . .
C39D C 0.4863(3) -0.09284(11) 0.76395(9) 0.0138(14) Uani 1 1 d G U . . .
H39D H 0.464646 -0.079791 0.791923 0.017 Uiso 1 1 calc R U . . .
C40D C 0.5371(3) 0.00020(12) 0.80080(9) 0.0128(13) Uani 1 1 d DG U . . .
C41D C 0.6148(3) -0.01450(10) 0.82199(11) 0.0165(14) Uani 1 1 d G U . . .
H41D H 0.654065 -0.037343 0.807114 0.020 Uiso 1 1 calc R U . . .
C42D C 0.6349(2) 0.00421(12) 0.86495(11) 0.0157(14) Uani 1 1 d G U . . .
H42D H 0.687950 -0.005847 0.879429 0.019 Uiso 1 1 calc R U . . .
C43D C 0.5774(3) 0.03762(12) 0.88672(9) 0.0180(15) Uani 1 1 d G U . . .
H43D H 0.591155 0.050409 0.916074 0.022 Uiso 1 1 calc R U . . .
C44D C 0.4998(3) 0.05233(10) 0.86553(11) 0.0193(15) Uani 1 1 d G U . . .
H44D H 0.460473 0.075168 0.880405 0.023 Uiso 1 1 calc R U . . .
C45D C 0.4796(2) 0.03362(12) 0.82257(11) 0.0137(13) Uani 1 1 d G U . . .
H45D H 0.426587 0.043673 0.808090 0.016 Uiso 1 1 calc R U . . .
C46D C 0.1433(4) 0.07120(18) 0.73750(18) 0.0110(13) Uani 1 1 d . U . . .
C47D C 0.0763(4) 0.09214(18) 0.71608(18) 0.0120(13) Uani 1 1 d . U . . .
C48D C -0.0177(4) 0.10258(18) 0.73306(18) 0.0133(13) Uani 1 1 d . U . . .
H48D H -0.063418 0.115529 0.717459 0.016 Uiso 1 1 calc R U . . .
C49D C -0.0461(4) 0.09467(18) 0.77173(18) 0.0103(13) Uani 1 1 d . U . . .
C50D C 0.0214(4) 0.07420(18) 0.79333(18) 0.0106(13) Uani 1 1 d . U . . .
H50D H 0.004074 0.068950 0.820212 0.013 Uiso 1 1 calc R U . . .
C51D C 0.1143(4) 0.06119(18) 0.77620(17) 0.0084(12) Uani 1 1 d . U . . .
C52D C 0.1083(4) 0.10756(16) 0.67684(17) 0.0118(13) Uani 1 1 d D U . . .
H52D H 0.166662 0.089863 0.665638 0.014 Uiso 1 1 calc R U . . .
C53D C 0.0316(2) 0.09823(12) 0.64007(10) 0.0133(13) Uani 1 1 d DG U . . .
C54D C 0.0129(3) 0.12758(10) 0.61543(12) 0.0236(16) Uani 1 1 d G U . . .
H54D H 0.047251 0.154413 0.621532 0.028 Uiso 1 1 calc R U . . .
C55D C -0.0561(3) 0.11768(11) 0.58186(12) 0.0282(17) Uani 1 1 d G U . . .
H55D H -0.068844 0.137735 0.565019 0.034 Uiso 1 1 calc R U . . .
C56D C -0.1063(2) 0.07842(13) 0.57294(10) 0.0191(15) Uani 1 1 d G U . . .
H56D H -0.153475 0.071649 0.549993 0.023 Uiso 1 1 calc R U . . .
C57D C -0.0877(3) 0.04907(10) 0.59758(12) 0.0205(15) Uani 1 1 d G U . . .
H57D H -0.122012 0.022241 0.591478 0.025 Uiso 1 1 calc R U . . .
C58D C -0.0187(3) 0.05898(11) 0.63115(11) 0.0137(13) Uani 1 1 d G U . . .
H58D H -0.005917 0.038919 0.647991 0.016 Uiso 1 1 calc R U . . .
C59D C 0.1490(3) 0.15419(9) 0.69083(13) 0.0151(14) Uani 1 1 d DG U . . .
C60D C 0.2447(3) 0.16344(10) 0.68002(12) 0.0178(14) Uani 1 1 d G U . . .
H60D H 0.283511 0.141501 0.663250 0.021 Uiso 1 1 calc R U . . .
C61D C 0.2836(2) 0.20480(12) 0.69376(12) 0.0160(14) Uani 1 1 d G U . . .
H61D H 0.349032 0.211124 0.686371 0.019 Uiso 1 1 calc R U . . .
C62D C 0.2268(3) 0.23691(9) 0.71830(12) 0.0159(14) Uani 1 1 d G U . . .
H62D H 0.253449 0.265173 0.727685 0.019 Uiso 1 1 calc R U . . .
C63D C 0.1311(3) 0.22766(10) 0.72911(12) 0.0164(14) Uani 1 1 d G U . . .
H63D H 0.092344 0.249599 0.745879 0.020 Uiso 1 1 calc R U . . .
C64D C 0.0922(2) 0.18630(12) 0.71537(13) 0.0177(15) Uani 1 1 d G U . . .
H64D H 0.026823 0.179976 0.722759 0.021 Uiso 1 1 calc R U . . .
C65D C -0.1474(4) 0.10624(19) 0.78965(18) 0.0154(14) Uani 1 1 d . U . . .
H65J H -0.185389 0.080000 0.789620 0.023 Uiso 1 1 calc R U . . .
H65K H -0.182136 0.122565 0.771902 0.023 Uiso 1 1 calc R U . . .
H65L H -0.140468 0.123653 0.819051 0.023 Uiso 1 1 calc R U . . .
C66D C 0.1802(4) 0.03610(16) 0.80040(16) 0.0101(13) Uani 1 1 d D U . . .
H66D H 0.248814 0.038381 0.789784 0.012 Uiso 1 1 calc R U . . .
C67D C 0.1852(3) 0.05587(11) 0.84900(8) 0.0119(13) Uani 1 1 d DG U . . .
C68D C 0.2489(3) 0.09067(12) 0.86430(10) 0.0156(14) Uani 1 1 d G U . . .
H68D H 0.288619 0.101521 0.844950 0.019 Uiso 1 1 calc R U . . .
C69D C 0.2545(3) 0.10958(10) 0.90792(11) 0.0182(15) Uani 1 1 d G U . . .
H69D H 0.298067 0.133363 0.918380 0.022 Uiso 1 1 calc R U . . .
C70D C 0.1964(3) 0.09370(12) 0.93623(8) 0.0166(14) Uani 1 1 d G U . . .
H70D H 0.200251 0.106628 0.966046 0.020 Uiso 1 1 calc R U . . .
C71D C 0.1327(3) 0.05891(12) 0.92093(10) 0.0168(14) Uani 1 1 d G U . . .
H71D H 0.092986 0.048052 0.940283 0.020 Uiso 1 1 calc R U . . .
C72D C 0.1271(2) 0.03999(10) 0.87731(11) 0.0133(13) Uani 1 1 d G U . . .
H72D H 0.083536 0.016210 0.866853 0.016 Uiso 1 1 calc R U . . .
C73D C 0.1545(3) -0.01207(8) 0.79112(12) 0.0114(6) Uani 1 1 d DG U . . .
C74D C 0.2311(2) -0.04031(12) 0.79188(12) 0.0143(14) Uani 1 1 d G U . . .
H74D H 0.297781 -0.030139 0.794489 0.017 Uiso 1 1 calc R U . . .
C75D C 0.2100(2) -0.08343(11) 0.78883(12) 0.0145(14) Uani 1 1 d G U . . .
H75D H 0.262384 -0.102727 0.789348 0.017 Uiso 1 1 calc R U . . .
C76D C 0.1124(3) -0.09830(9) 0.78502(12) 0.0161(14) Uani 1 1 d G U . . .
H76D H 0.098078 -0.127774 0.782930 0.019 Uiso 1 1 calc R U . . .
C77D C 0.0359(2) -0.07006(12) 0.78426(12) 0.0200(15) Uani 1 1 d G U . . .
H77D H -0.030834 -0.080232 0.781652 0.024 Uiso 1 1 calc R U . . .
C78D C 0.0569(2) -0.02694(11) 0.78731(12) 0.0135(13) Uani 1 1 d G U . . .
H78D H 0.004561 -0.007644 0.786791 0.016 Uiso 1 1 calc R U . . .
C79D C 0.2320(4) 0.03490(19) 0.57870(18) 0.0132(13) Uani 1 1 d . U . . .
C80D C 0.2284(5) 0.0886(2) 0.5364(2) 0.0220(16) Uani 1 1 d . U . . .
H80J H 0.199143 0.091187 0.509011 0.033 Uiso 1 1 calc R U . . .
H80K H 0.300703 0.088481 0.534417 0.033 Uiso 1 1 calc R U . . .
H80L H 0.208660 0.112949 0.559168 0.033 Uiso 1 1 calc R U . . .
C81D C 0.1101(4) 0.0276(2) 0.51977(19) 0.0189(15) Uani 1 1 d . U . . .
H81J H 0.088317 0.002469 0.529734 0.028 Uiso 1 1 calc R U . . .
H81K H 0.130293 0.018682 0.489857 0.028 Uiso 1 1 calc R U . . .
H81L H 0.055506 0.047741 0.521952 0.028 Uiso 1 1 calc R U . . .
C82D C 0.4409(4) -0.0564(2) 0.60136(18) 0.0217(16) Uani 1 1 d D U . . .
H82J H 0.474699 -0.029056 0.601759 0.033 Uiso 1 1 calc R U . . .
H82K H 0.398501 -0.064688 0.575634 0.033 Uiso 1 1 calc R U . . .
H82L H 0.490217 -0.078494 0.601130 0.033 Uiso 1 1 calc R U . . .
C83D C 0.3261(4) -0.08969(18) 0.63931(18) 0.0195(15) Uani 1 1 d D U . . .
H83G H 0.370733 -0.114170 0.637570 0.023 Uiso 1 1 calc R U . . .
H83H H 0.278624 -0.096706 0.614768 0.023 Uiso 1 1 calc R U . . .
C84D C 0.2715(4) -0.08038(18) 0.68130(18) 0.0180(15) Uani 1 1 d D U . . .
H84G H 0.225757 -0.104517 0.682126 0.022 Uiso 1 1 calc R U . . .
H84H H 0.319346 -0.076915 0.705564 0.022 Uiso 1 1 calc R U . . .
C85D C 0.1112(4) -0.0485(2) 0.67877(19) 0.0192(15) Uani 1 1 d D U . . .
H85J H 0.086668 -0.064861 0.698827 0.029 Uiso 1 1 calc R U . . .
H85K H 0.096893 -0.064606 0.649316 0.029 Uiso 1 1 calc R U . . .
H85L H 0.078433 -0.020824 0.683995 0.029 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'
S S 0.1246 0.1234 '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_
_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
N2A Yb1A O1A 130.20(15) . . ?
N2A Yb1A N1A 71.40(15) . . ?
O1A Yb1A N1A 88.16(14) . . ?
N2A Yb1A O2A 85.46(14) . . ?
O1A Yb1A O2A 67.95(12) . . ?
N1A Yb1A O2A 122.69(14) . . ?
N2A Yb1A S2A 98.94(11) . . ?
O1A Yb1A S2A 129.41(9) . . ?
N1A Yb1A S2A 98.65(11) . . ?
O2A Yb1A S2A 137.16(10) . . ?
N2A Yb1A S1A 135.61(12) . . ?
O1A Yb1A S1A 84.30(10) . . ?
N1A Yb1A S1A 146.75(10) . . ?
O2A Yb1A S1A 84.03(10) . . ?
S2A Yb1A S1A 63.09(4) . . ?
N2A Yb1A C2A 23.07(14) . . ?
O1A Yb1A C2A 123.44(14) . . ?
N1A Yb1A C2A 48.85(14) . . ?
O2A Yb1A C2A 102.50(13) . . ?
S2A Yb1A C2A 96.35(11) . . ?
S1A Yb1A C2A 152.07(11) . . ?
N2A Yb1A C1A 49.21(15) . . ?
O1A Yb1A C1A 106.74(14) . . ?
N1A Yb1A C1A 22.75(13) . . ?
O2A Yb1A C1A 117.32(13) . . ?
S2A Yb1A C1A 96.10(11) . . ?
S1A Yb1A C1A 158.26(11) . . ?
C2A Yb1A C1A 26.29(14) . . ?
C79A S1A Yb1A 87.2(2) . . ?
C79A S2A Yb1A 89.1(2) . . ?
C82A O1A C83A 112.3(4) . . ?
C82A O1A Yb1A 122.1(4) . . ?
C83A O1A Yb1A 118.0(3) . . ?
C84A O2A C85A 113.1(4) . . ?
C84A O2A Yb1A 106.2(3) . . ?
C85A O2A Yb1A 125.1(3) . . ?
C1A N1A C13A 117.6(5) . . ?
C1A N1A Yb1A 111.6(3) . . ?
C13A N1A Yb1A 130.2(3) . . ?
C2A N2A C46A 117.9(4) . . ?
C2A N2A Yb1A 112.1(3) . . ?
C46A N2A Yb1A 129.9(4) . . ?
C79A N3A C80A 121.6(5) . . ?
C79A N3A C81A 124.9(5) . . ?
C80A N3A C81A 113.1(5) . . ?
N1A C1A C2A 121.7(5) . . ?
N1A C1A C5A 131.0(5) . . ?
C2A C1A C5A 107.3(5) . . ?
N1A C1A Yb1A 45.7(3) . . ?
C2A C1A Yb1A 76.7(3) . . ?
C5A C1A Yb1A 169.2(4) . . ?
N2A C2A C1A 121.3(5) . . ?
N2A C2A C3A 130.4(5) . . ?
C1A C2A C3A 108.3(5) . . ?
N2A C2A Yb1A 44.8(3) . . ?
C1A C2A Yb1A 77.0(3) . . ?
C3A C2A Yb1A 171.5(4) . . ?
C12A C3A C4A 117.5(5) . . ?
C12A C3A C2A 136.0(6) . . ?
C4A C3A C2A 106.5(5) . . ?
C9A C4A C3A 125.6(5) . . ?
C9A C4A C5A 122.7(5) . . ?
C3A C4A C5A 111.6(5) . . ?
C6A C5A C4A 117.2(5) . . ?
C6A C5A C1A 136.7(5) . . ?
C4A C5A C1A 106.1(5) . . ?
C5A C6A C7A 120.0(5) . . ?
C5A C6A H6AA 120.0 . . ?
C7A C6A H6AA 120.0 . . ?
C8A C7A C6A 122.4(6) . . ?
C8A C7A H7AA 118.8 . . ?
C6A C7A H7AA 118.8 . . ?
C7A C8A C9A 119.0(6) . . ?
C7A C8A H8AA 120.5 . . ?
C9A C8A H8AA 120.5 . . ?
C4A C9A C8A 118.7(5) . . ?
C4A C9A C10A 115.0(6) . . ?
C8A C9A C10A 126.3(5) . . ?
C11A C10A C9A 120.3(6) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C10A C11A C12A 122.0(6) . . ?
C10A C11A H11A 119.0 . . ?
C12A C11A H11A 119.0 . . ?
C3A C12A C11A 119.5(6) . . ?
C3A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C14A C13A C18A 120.6(5) . . ?
C14A C13A N1A 119.4(5) . . ?
C18A C13A N1A 120.0(5) . . ?
C13A C14A C15A 118.0(5) . . ?
C13A C14A C19A 123.9(5) . . ?
C15A C14A C19A 118.1(5) . . ?
C16A C15A C14A 122.0(6) . . ?
C16A C15A H15A 119.0 . . ?
C14A C15A H15A 119.0 . . ?
C17A C16A C15A 118.0(5) . . ?
C17A C16A C32A 122.0(5) . . ?
C15A C16A C32A 120.0(5) . . ?
C16A C17A C18A 122.6(5) . . ?
C16A C17A H17A 118.7 . . ?
C18A C17A H17A 118.7 . . ?
C17A C18A C13A 118.7(5) . . ?
C17A C18A C33A 120.3(5) . . ?
C13A C18A C33A 120.9(5) . . ?
C14A C19A C26A 115.0(4) . . ?
C14A C19A C20A 110.8(4) . . ?
C26A C19A C20A 111.0(4) . . ?
C14A C19A H19A 106.5 . . ?
C26A C19A H19A 106.5 . . ?
C20A C19A H19A 106.5 . . ?
C21A C20A C25A 120.0 . . ?
C21A C20A C19A 119.2(3) . . ?
C25A C20A C19A 120.8(3) . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A C19A 117.2(3) . . ?
C31A C26A C19A 122.7(3) . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C16A C32A H32A 109.5 . . ?
C16A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C16A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C18A C33A C34A 113.9(4) . . ?
C18A C33A C40A 109.9(4) . . ?
C34A C33A C40A 114.1(4) . . ?
C18A C33A H33A 106.1 . . ?
C34A C33A H33A 106.1 . . ?
C40A C33A H33A 106.1 . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A C33A 119.7(3) . . ?
C39A C34A C33A 120.3(3) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C34A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C34A C39A H39A 120.0 . . ?
C41A C40A C45A 120.0 . . ?
C41A C40A C33A 120.0(3) . . ?
C45A C40A C33A 120.0(3) . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A C40A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C40A C45A H45A 120.0 . . ?
C47A C46A C51A 119.8(5) . . ?
C47A C46A N2A 120.9(5) . . ?
C51A C46A N2A 119.1(5) . . ?
C48A C47A C46A 117.8(5) . . ?
C48A C47A C52A 120.1(5) . . ?
C46A C47A C52A 122.1(5) . . ?
C49A C48A C47A 123.2(6) . . ?
C49A C48A H48A 118.4 . . ?
C47A C48A H48A 118.4 . . ?
C48A C49A C50A 118.3(5) . . ?
C48A C49A C65A 120.9(6) . . ?
C50A C49A C65A 120.7(5) . . ?
C49A C50A C51A 121.1(5) . . ?
C49A C50A H50A 119.5 . . ?
C51A C50A H50A 119.5 . . ?
C50A C51A C46A 119.8(5) . . ?
C50A C51A C66A 118.9(5) . . ?
C46A C51A C66A 121.2(5) . . ?
C47A C52A C59A 111.0(4) . . ?
C47A C52A C53A 114.2(4) . . ?
C59A C52A C53A 113.8(4) . . ?
C47A C52A H52A 105.7 . . ?
C59A C52A H52A 105.7 . . ?
C53A C52A H52A 105.7 . . ?
C54A C53A C58A 120.0 . . ?
C54A C53A C52A 121.3(3) . . ?
C58A C53A C52A 118.6(3) . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C57A C58A C53A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C53A C58A H58A 120.0 . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A C52A 118.0(3) . . ?
C64A C59A C52A 122.0(3) . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C49A C65A H65A 109.5 . . ?
C49A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C49A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C51A C66A C67A 113.8(4) . . ?
C51A C66A C73A 110.8(4) . . ?
C67A C66A C73A 112.5(4) . . ?
C51A C66A H66A 106.4 . . ?
C67A C66A H66A 106.4 . . ?
C73A C66A H66A 106.4 . . ?
C68A C67A C72A 120.0 . . ?
C68A C67A C66A 118.8(3) . . ?
C72A C67A C66A 121.0(3) . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C74A C73A C78A 120.0 . . ?
C74A C73A C66A 121.0(3) . . ?
C78A C73A C66A 119.0(3) . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C76A C75A C74A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C77A C78A C73A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C73A C78A H78A 120.0 . . ?
N3A C79A S2A 119.8(5) . . ?
N3A C79A S1A 120.5(5) . . ?
S2A C79A S1A 119.7(4) . . ?
N3A C80A H80A 109.5 . . ?
N3A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
N3A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
N3A C81A H81A 109.5 . . ?
N3A C81A H81B 109.5 . . ?
H81A C81A H81B 109.5 . . ?
N3A C81A H81C 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
O1A C82A H82A 109.5 . . ?
O1A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
O1A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
O1A C83A C84A 106.6(5) . . ?
O1A C83A H83A 110.4 . . ?
C84A C83A H83A 110.4 . . ?
O1A C83A H83B 110.4 . . ?
C84A C83A H83B 110.4 . . ?
H83A C83A H83B 108.6 . . ?
O2A C84A C83A 110.3(5) . . ?
O2A C84A H84A 109.6 . . ?
C83A C84A H84A 109.6 . . ?
O2A C84A H84B 109.6 . . ?
C83A C84A H84B 109.6 . . ?
H84A C84A H84B 108.1 . . ?
O2A C85A H85A 109.5 . . ?
O2A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
O2A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
N2B Yb1B N1B 80.18(17) . . ?
N2B Yb1B O1B 135.55(15) . . ?
N1B Yb1B O1B 84.49(15) . . ?
N2B Yb1B O2B 87.08(15) . . ?
N1B Yb1B O2B 124.76(15) . . ?
O1B Yb1B O2B 68.24(13) . . ?
N2B Yb1B S2B 96.27(12) . . ?
N1B Yb1B S2B 98.94(13) . . ?
O1B Yb1B S2B 127.36(9) . . ?
O2B Yb1B S2B 135.98(10) . . ?
N2B Yb1B S1B 130.28(12) . . ?
N1B Yb1B S1B 144.93(12) . . ?
O1B Yb1B S1B 82.37(10) . . ?
O2B Yb1B S1B 79.47(10) . . ?
S2B Yb1B S1B 65.04(5) . . ?
N2B Yb1B C2B 27.31(16) . . ?
N1B Yb1B C2B 54.03(15) . . ?
O1B Yb1B C2B 128.12(14) . . ?
O2B Yb1B C2B 108.23(14) . . ?
S2B Yb1B C2B 92.23(11) . . ?
S1B Yb1B C2B 149.47(11) . . ?
N2B Yb1B C1B 54.20(16) . . ?
N1B Yb1B C1B 27.08(14) . . ?
O1B Yb1B C1B 108.59(14) . . ?
O2B Yb1B C1B 122.48(14) . . ?
S2B Yb1B C1B 93.38(11) . . ?
S1B Yb1B C1B 157.63(11) . . ?
C2B Yb1B C1B 27.24(14) . . ?
N2B Yb1B C79B 113.92(15) . . ?
N1B Yb1B C79B 127.54(16) . . ?
O1B Yb1B C79B 108.53(13) . . ?
O2B Yb1B C79B 106.83(15) . . ?
S2B Yb1B C79B 32.82(11) . . ?
S1B Yb1B C79B 32.52(11) . . ?
C2B Yb1B C79B 120.92(15) . . ?
C1B Yb1B C79B 126.20(15) . . ?
C79B S1B Yb1B 86.6(2) . . ?
C79B S2B Yb1B 89.4(2) . . ?
C82B O1B C83B 112.8(4) . . ?
C82B O1B Yb1B 125.1(3) . . ?
C83B O1B Yb1B 111.6(3) . . ?
C84B O2B C85B 110.7(4) . . ?
C84B O2B Yb1B 119.5(3) . . ?
C85B O2B Yb1B 122.2(3) . . ?
C1B N1B C13B 114.5(5) . . ?
C1B N1B Yb1B 107.6(3) . . ?
C13B N1B Yb1B 136.2(4) . . ?
C2B N2B C46B 114.1(4) . . ?
C2B N2B Yb1B 106.6(3) . . ?
C46B N2B Yb1B 139.2(4) . . ?
C79B N3B C80B 123.1(5) . . ?
C79B N3B C81B 122.0(5) . . ?
C80B N3B C81B 114.8(5) . . ?
C2B C1B N1B 119.6(5) . . ?
C2B C1B C5B 109.0(5) . . ?
N1B C1B C5B 131.4(5) . . ?
C2B C1B Yb1B 75.3(3) . . ?
N1B C1B Yb1B 45.3(2) . . ?
C5B C1B Yb1B 171.4(4) . . ?
C1B C2B N2B 122.5(5) . . ?
C1B C2B C3B 108.6(5) . . ?
N2B C2B C3B 128.9(5) . . ?
C1B C2B Yb1B 77.5(3) . . ?
N2B C2B Yb1B 46.1(2) . . ?
C3B C2B Yb1B 167.2(4) . . ?
C12B C3B C4B 118.7(5) . . ?
C12B C3B C2B 136.2(5) . . ?
C4B C3B C2B 105.1(4) . . ?
C9B C4B C5B 123.6(5) . . ?
C9B C4B C3B 124.1(5) . . ?
C5B C4B C3B 112.2(5) . . ?
C6B C5B C4B 118.0(5) . . ?
C6B C5B C1B 137.1(5) . . ?
C4B C5B C1B 104.9(5) . . ?
C5B C6B C7B 119.5(5) . . ?
C5B C6B H6BA 120.2 . . ?
C7B C6B H6BA 120.2 . . ?
C8B C7B C6B 122.1(6) . . ?
C8B C7B H7BA 118.9 . . ?
C6B C7B H7BA 118.9 . . ?
C7B C8B C9B 120.1(6) . . ?
C7B C8B H8BA 119.9 . . ?
C9B C8B H8BA 119.9 . . ?
C4B C9B C8B 116.6(5) . . ?
C4B C9B C10B 115.6(5) . . ?
C8B C9B C10B 127.8(5) . . ?
C11B C10B C9B 120.4(5) . . ?
C11B C10B H10B 119.8 . . ?
C9B C10B H10B 119.8 . . ?
C10B C11B C12B 122.0(5) . . ?
C10B C11B H11B 119.0 . . ?
C12B C11B H11B 119.0 . . ?
C3B C12B C11B 119.1(5) . . ?
C3B C12B H12B 120.4 . . ?
C11B C12B H12B 120.4 . . ?
C14B C13B C18B 119.8(5) . . ?
C14B C13B N1B 119.7(5) . . ?
C18B C13B N1B 120.5(5) . . ?
C15B C14B C13B 119.3(5) . . ?
C15B C14B C19B 117.9(5) . . ?
C13B C14B C19B 122.8(5) . . ?
C16B C15B C14B 122.4(5) . . ?
C16B C15B H15B 118.8 . . ?
C14B C15B H15B 118.8 . . ?
C15B C16B C17B 118.1(5) . . ?
C15B C16B C32B 121.4(5) . . ?
C17B C16B C32B 120.4(5) . . ?
C18B C17B C16B 121.8(6) . . ?
C18B C17B H17B 119.1 . . ?
C16B C17B H17B 119.1 . . ?
C17B C18B C13B 118.6(5) . . ?
C17B C18B C33B 119.5(5) . . ?
C13B C18B C33B 121.8(5) . . ?
C14B C19B C20B 111.4(4) . . ?
C14B C19B C26B 113.6(4) . . ?
C20B C19B C26B 114.9(4) . . ?
C14B C19B H19B 105.3 . . ?
C20B C19B H19B 105.3 . . ?
C26B C19B H19B 105.3 . . ?
C21B C20B C25B 120.0 . . ?
C21B C20B C19B 120.1(3) . . ?
C25B C20B C19B 119.9(3) . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B C20B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C20B C25B H25B 120.0 . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B C19B 120.9(3) . . ?
C31B C26B C19B 118.9(3) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C26B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C26B C31B H31B 120.0 . . ?
C16B C32B H32D 109.5 . . ?
C16B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C16B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C18B C33B C40B 112.2(4) . . ?
C18B C33B C34B 114.2(4) . . ?
C40B C33B C34B 112.9(4) . . ?
C18B C33B H33B 105.5 . . ?
C40B C33B H33B 105.5 . . ?
C34B C33B H33B 105.5 . . ?
C35B C34B C39B 120.0 . . ?
C35B C34B C33B 119.4(3) . . ?
C39B C34B C33B 120.5(3) . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C39B C34B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C34B C39B H39B 120.0 . . ?
C41B C40B C45B 120.0 . . ?
C41B C40B C33B 119.6(3) . . ?
C45B C40B C33B 120.4(3) . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B C40B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C40B C45B H45B 120.0 . . ?
C51B C46B C47B 118.7(5) . . ?
C51B C46B N2B 121.4(5) . . ?
C47B C46B N2B 119.8(5) . . ?
C48B C47B C46B 119.5(5) . . ?
C48B C47B C52B 118.6(5) . . ?
C46B C47B C52B 121.7(5) . . ?
C49B C48B C47B 122.3(5) . . ?
C49B C48B H48B 118.9 . . ?
C47B C48B H48B 118.9 . . ?
C50B C49B C48B 117.4(5) . . ?
C50B C49B C65B 121.8(5) . . ?
C48B C49B C65B 120.8(5) . . ?
C49B C50B C51B 123.1(6) . . ?
C49B C50B H50B 118.4 . . ?
C51B C50B H50B 118.4 . . ?
C50B C51B C46B 118.9(5) . . ?
C50B C51B C66B 119.7(5) . . ?
C46B C51B C66B 121.3(5) . . ?
C47B C52B C59B 112.4(4) . . ?
C47B C52B C53B 113.2(4) . . ?
C59B C52B C53B 115.3(4) . . ?
C47B C52B H52B 104.9 . . ?
C59B C52B H52B 104.9 . . ?
C53B C52B H52B 104.9 . . ?
C54B C53B C58B 120.0 . . ?
C54B C53B C52B 119.0(3) . . ?
C58B C53B C52B 121.0(3) . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B C53B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C53B C58B H58B 120.0 . . ?
C60B C59B C64B 120.0 . . ?
C60B C59B C52B 116.9(3) . . ?
C64B C59B C52B 122.9(3) . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C60B C61B C62B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C63B C64B C59B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C59B C64B H64B 120.0 . . ?
C49B C65B H65D 109.5 . . ?
C49B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C49B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C51B C66B C67B 114.1(4) . . ?
C51B C66B C73B 111.6(4) . . ?
C67B C66B C73B 110.5(4) . . ?
C51B C66B H66B 106.7 . . ?
C67B C66B H66B 106.7 . . ?
C73B C66B H66B 106.7 . . ?
C68B C67B C72B 120.0 . . ?
C68B C67B C66B 121.8(3) . . ?
C72B C67B C66B 117.3(3) . . ?
C67B C68B C69B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C71B C72B C67B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C67B C72B H72B 120.0 . . ?
C74B C73B C78B 118.3(6) . . ?
C74B C73B C66B 120.6(5) . . ?
C78B C73B C66B 121.1(5) . . ?
C73B C74B C75B 121.5(6) . . ?
C73B C74B H74B 119.3 . . ?
C75B C74B H74B 119.3 . . ?
C74B C75B C76B 119.2(6) . . ?
C74B C75B H75B 120.4 . . ?
C76B C75B H75B 120.4 . . ?
C77B C76B C75B 120.6(6) . . ?
C77B C76B H76B 119.7 . . ?
C75B C76B H76B 119.7 . . ?
C76B C77B C78B 119.6(6) . . ?
C76B C77B H77B 120.2 . . ?
C78B C77B H77B 120.2 . . ?
C73B C78B C77B 120.8(6) . . ?
C73B C78B H78B 119.6 . . ?
C77B C78B H78B 119.6 . . ?
N3B C79B S1B 122.6(5) . . ?
N3B C79B S2B 119.5(5) . . ?
S1B C79B S2B 117.8(3) . . ?
N3B C79B Yb1B 169.7(4) . . ?
S1B C79B Yb1B 60.87(18) . . ?
S2B C79B Yb1B 57.76(18) . . ?
N3B C80B H80D 109.5 . . ?
N3B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
N3B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
N3B C81B H81D 109.5 . . ?
N3B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
N3B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
O1B C82B H82D 109.5 . . ?
O1B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
O1B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
O1B C83B C84B 110.0(5) . . ?
O1B C83B H83C 109.7 . . ?
C84B C83B H83C 109.7 . . ?
O1B C83B H83D 109.7 . . ?
C84B C83B H83D 109.7 . . ?
H83C C83B H83D 108.2 . . ?
O2B C84B C83B 104.6(5) . . ?
O2B C84B H84C 110.8 . . ?
C83B C84B H84C 110.8 . . ?
O2B C84B H84D 110.8 . . ?
C83B C84B H84D 110.8 . . ?
H84C C84B H84D 108.9 . . ?
O2B C85B H85D 109.5 . . ?
O2B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
O2B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
N2C Yb1C N1C 81.41(16) . . ?
N2C Yb1C O1C 154.19(15) . . ?
N1C Yb1C O1C 91.57(15) . . ?
N2C Yb1C O2C 90.93(15) . . ?
N1C Yb1C O2C 115.00(15) . . ?
O1C Yb1C O2C 69.49(13) . . ?
N2C Yb1C S2C 101.97(12) . . ?
N1C Yb1C S2C 98.78(12) . . ?
O1C Yb1C S2C 103.65(10) . . ?
O2C Yb1C S2C 145.36(10) . . ?
N2C Yb1C S1C 110.98(12) . . ?
N1C Yb1C S1C 161.42(12) . . ?
O1C Yb1C S1C 82.72(10) . . ?
O2C Yb1C S1C 79.59(10) . . ?
S2C Yb1C S1C 65.78(5) . . ?
N2C Yb1C C2C 27.51(16) . . ?
N1C Yb1C C2C 54.52(16) . . ?
O1C Yb1C C2C 141.93(15) . . ?
O2C Yb1C C2C 106.75(15) . . ?
S2C Yb1C C2C 98.78(12) . . ?
S1C Yb1C C2C 134.96(12) . . ?
N2C Yb1C C1C 54.58(16) . . ?
N1C Yb1C C1C 27.39(14) . . ?
O1C Yb1C C1C 118.06(14) . . ?
O2C Yb1C C1C 115.57(15) . . ?
S2C Yb1C C1C 97.84(12) . . ?
S1C Yb1C C1C 157.01(11) . . ?
C2C Yb1C C1C 27.27(15) . . ?
N2C Yb1C C79C 104.81(15) . . ?
N1C Yb1C C79C 132.43(16) . . ?
O1C Yb1C C79C 98.26(14) . . ?
O2C Yb1C C79C 112.04(15) . . ?
S2C Yb1C C79C 33.66(11) . . ?
S1C Yb1C C79C 32.78(11) . . ?
C2C Yb1C C79C 116.98(15) . . ?
C1C Yb1C C79C 127.42(15) . . ?
C79C S1C Yb1C 85.7(2) . . ?
C79C S2C Yb1C 87.9(2) . . ?
C83C O1C C82C 111.2(4) . . ?
C83C O1C Yb1C 116.1(3) . . ?
C82C O1C Yb1C 118.5(3) . . ?
C85C O2C C84C 113.6(4) . . ?
C85C O2C Yb1C 123.8(3) . . ?
C84C O2C Yb1C 114.6(3) . . ?
C1C N1C C13C 115.9(5) . . ?
C1C N1C Yb1C 106.1(3) . . ?
C13C N1C Yb1C 136.6(4) . . ?
C2C N2C C46C 113.8(4) . . ?
C2C N2C Yb1C 107.1(3) . . ?
C46C N2C Yb1C 138.9(4) . . ?
C79C N3C C80C 122.5(5) . . ?
C79C N3C C81C 123.3(5) . . ?
C80C N3C C81C 114.1(5) . . ?
C2C C1C N1C 121.8(5) . . ?
C2C C1C C5C 108.8(5) . . ?
N1C C1C C5C 129.4(5) . . ?
C2C C1C Yb1C 75.7(3) . . ?
N1C C1C Yb1C 46.5(3) . . ?
C5C C1C Yb1C 171.9(4) . . ?
C1C C2C N2C 121.8(5) . . ?
C1C C2C C3C 108.5(5) . . ?
N2C C2C C3C 129.7(5) . . ?
C1C C2C Yb1C 77.0(3) . . ?
N2C C2C Yb1C 45.4(3) . . ?
C3C C2C Yb1C 170.2(4) . . ?
C12C C3C C4C 117.6(5) . . ?
C12C C3C C2C 136.3(6) . . ?
C4C C3C C2C 106.0(5) . . ?
C9C C4C C3C 125.0(5) . . ?
C9C C4C C5C 123.4(5) . . ?
C3C C4C C5C 111.5(5) . . ?
C6C C5C C4C 117.3(5) . . ?
C6C C5C C1C 137.6(5) . . ?
C4C C5C C1C 105.2(5) . . ?
C5C C6C C7C 120.2(5) . . ?
C5C C6C H6CA 119.9 . . ?
C7C C6C H6CA 119.9 . . ?
C8C C7C C6C 121.3(6) . . ?
C8C C7C H7CA 119.3 . . ?
C6C C7C H7CA 119.3 . . ?
C7C C8C C9C 120.4(6) . . ?
C7C C8C H8CA 119.8 . . ?
C9C C8C H8CA 119.8 . . ?
C4C C9C C8C 117.3(5) . . ?
C4C C9C C10C 115.9(6) . . ?
C8C C9C C10C 126.8(6) . . ?
C11C C10C C9C 119.7(6) . . ?
C11C C10C H10C 120.2 . . ?
C9C C10C H10C 120.2 . . ?
C10C C11C C12C 123.3(6) . . ?
C10C C11C H11C 118.4 . . ?
C12C C11C H11C 118.4 . . ?
C3C C12C C11C 118.5(6) . . ?
C3C C12C H12C 120.8 . . ?
C11C C12C H12C 120.8 . . ?
C18C C13C C14C 117.9(5) . . ?
C18C C13C N1C 122.0(5) . . ?
C14C C13C N1C 120.1(5) . . ?
C15C C14C C13C 119.4(6) . . ?
C15C C14C C19C 118.1(5) . . ?
C13C C14C C19C 122.6(5) . . ?
C16C C15C C14C 123.1(6) . . ?
C16C C15C H15C 118.4 . . ?
C14C C15C H15C 118.4 . . ?
C15C C16C C17C 117.4(5) . . ?
C15C C16C C32C 121.2(5) . . ?
C17C C16C C32C 121.4(6) . . ?
C16C C17C C18C 121.9(6) . . ?
C16C C17C H17C 119.1 . . ?
C18C C17C H17C 119.1 . . ?
C17C C18C C13C 120.2(5) . . ?
C17C C18C C33C 118.6(5) . . ?
C13C C18C C33C 121.2(5) . . ?
C14C C19C C26C 114.8(4) . . ?
C14C C19C C20C 109.6(4) . . ?
C26C C19C C20C 112.7(4) . . ?
C14C C19C H19C 106.4 . . ?
C26C C19C H19C 106.4 . . ?
C20C C19C H19C 106.4 . . ?
C21C C20C C25C 120.0 . . ?
C21C C20C C19C 119.1(3) . . ?
C25C C20C C19C 120.9(3) . . ?
C20C C21C C22C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
C22C C21C H21C 120.0 . . ?
C23C C22C C21C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C22C C23C C24C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C25C C24C C23C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C23C C24C H24C 120.0 . . ?
C24C C25C C20C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C20C C25C H25C 120.0 . . ?
C27C C26C C31C 120.0 . . ?
C27C C26C C19C 117.8(3) . . ?
C31C C26C C19C 122.2(3) . . ?
C26C C27C C28C 120.0 . . ?
C26C C27C H27C 120.0 . . ?
C28C C27C H27C 120.0 . . ?
C29C C28C C27C 120.0 . . ?
C29C C28C H28C 120.0 . . ?
C27C C28C H28C 120.0 . . ?
C28C C29C C30C 120.0 . . ?
C28C C29C H29C 120.0 . . ?
C30C C29C H29C 120.0 . . ?
C31C C30C C29C 120.0 . . ?
C31C C30C H30C 120.0 . . ?
C29C C30C H30C 120.0 . . ?
C30C C31C C26C 120.0 . . ?
C30C C31C H31C 120.0 . . ?
C26C C31C H31C 120.0 . . ?
C16C C32C H32G 109.5 . . ?
C16C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C16C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C18C C33C C40C 112.4(4) . . ?
C18C C33C C34C 114.9(4) . . ?
C40C C33C C34C 112.4(4) . . ?
C18C C33C H33C 105.3 . . ?
C40C C33C H33C 105.3 . . ?
C34C C33C H33C 105.3 . . ?
C35C C34C C39C 120.0 . . ?
C35C C34C C33C 121.5(3) . . ?
C39C C34C C33C 118.0(3) . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C35C C36C C37C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
C37C C36C H36C 120.0 . . ?
C38C C37C C36C 120.0 . . ?
C38C C37C H37C 120.0 . . ?
C36C C37C H37C 120.0 . . ?
C37C C38C C39C 120.0 . . ?
C37C C38C H38C 120.0 . . ?
C39C C38C H38C 120.0 . . ?
C38C C39C C34C 120.0 . . ?
C38C C39C H39C 120.0 . . ?
C34C C39C H39C 120.0 . . ?
C41C C40C C45C 120.0 . . ?
C41C C40C C33C 120.6(3) . . ?
C45C C40C C33C 119.4(3) . . ?
C42C C41C C40C 120.0 . . ?
C42C C41C H41C 120.0 . . ?
C40C C41C H41C 120.0 . . ?
C41C C42C C43C 120.0 . . ?
C41C C42C H42C 120.0 . . ?
C43C C42C H42C 120.0 . . ?
C44C C43C C42C 120.0 . . ?
C44C C43C H43C 120.0 . . ?
C42C C43C H43C 120.0 . . ?
C45C C44C C43C 120.0 . . ?
C45C C44C H44C 120.0 . . ?
C43C C44C H44C 120.0 . . ?
C44C C45C C40C 120.0 . . ?
C44C C45C H45C 120.0 . . ?
C40C C45C H45C 120.0 . . ?
C51C C46C C47C 119.3(5) . . ?
C51C C46C N2C 120.0(5) . . ?
C47C C46C N2C 120.6(5) . . ?
C48C C47C C46C 117.9(5) . . ?
C48C C47C C52C 120.7(5) . . ?
C46C C47C C52C 121.4(5) . . ?
C49C C48C C47C 122.5(6) . . ?
C49C C48C H48C 118.8 . . ?
C47C C48C H48C 118.8 . . ?
C50C C49C C48C 118.8(5) . . ?
C50C C49C C65C 121.0(5) . . ?
C48C C49C C65C 120.2(5) . . ?
C49C C50C C51C 121.1(6) . . ?
C49C C50C H50C 119.5 . . ?
C51C C50C H50C 119.5 . . ?
C46C C51C C50C 120.1(5) . . ?
C46C C51C C66C 121.9(5) . . ?
C50C C51C C66C 117.9(5) . . ?
C47C C52C C53C 114.3(4) . . ?
C47C C52C C59C 115.3(4) . . ?
C53C C52C C59C 109.5(4) . . ?
C47C C52C H52C 105.6 . . ?
C53C C52C H52C 105.6 . . ?
C59C C52C H52C 105.6 . . ?
C54C C53C C58C 120.0 . . ?
C54C C53C C52C 120.6(3) . . ?
C58C C53C C52C 119.4(3) . . ?
C53C C54C C55C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C56C C55C C54C 120.0 . . ?
C56C C55C H55C 120.0 . . ?
C54C C55C H55C 120.0 . . ?
C55C C56C C57C 120.0 . . ?
C55C C56C H56C 120.0 . . ?
C57C C56C H56C 120.0 . . ?
C58C C57C C56C 120.0 . . ?
C58C C57C H57C 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C57C C58C C53C 120.0 . . ?
C57C C58C H58C 120.0 . . ?
C53C C58C H58C 120.0 . . ?
C60C C59C C64C 120.0 . . ?
C60C C59C C52C 124.2(3) . . ?
C64C C59C C52C 115.6(3) . . ?
C61C C60C C59C 120.0 . . ?
C61C C60C H60C 120.0 . . ?
C59C C60C H60C 120.0 . . ?
C60C C61C C62C 120.0 . . ?
C60C C61C H61C 120.0 . . ?
C62C C61C H61C 120.0 . . ?
C63C C62C C61C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C61C C62C H62C 120.0 . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C63C C64C C59C 120.0 . . ?
C63C C64C H64C 120.0 . . ?
C59C C64C H64C 120.0 . . ?
C49C C65C H65G 109.5 . . ?
C49C C65C H65H 109.5 . . ?
H65G C65C H65H 109.5 . . ?
C49C C65C H65I 109.5 . . ?
H65G C65C H65I 109.5 . . ?
H65H C65C H65I 109.5 . . ?
C51C C66C C73C 112.2(4) . . ?
C51C C66C C67C 112.0(4) . . ?
C73C C66C C67C 113.6(4) . . ?
C51C C66C H66C 106.1 . . ?
C73C C66C H66C 106.1 . . ?
C67C C66C H66C 106.1 . . ?
C68C C67C C72C 120.0 . . ?
C68C C67C C66C 118.6(3) . . ?
C72C C67C C66C 121.4(3) . . ?
C67C C68C C69C 120.0 . . ?
C67C C68C H68C 120.0 . . ?
C69C C68C H68C 120.0 . . ?
C70C C69C C68C 120.0 . . ?
C70C C69C H69C 120.0 . . ?
C68C C69C H69C 120.0 . . ?
C69C C70C C71C 120.0 . . ?
C69C C70C H70C 120.0 . . ?
C71C C70C H70C 120.0 . . ?
C72C C71C C70C 120.0 . . ?
C72C C71C H71C 120.0 . . ?
C70C C71C H71C 120.0 . . ?
C71C C72C C67C 120.0 . . ?
C71C C72C H72C 120.0 . . ?
C67C C72C H72C 120.0 . . ?
C74C C73C C78C 120.0 . . ?
C74C C73C C66C 119.4(3) . . ?
C78C C73C C66C 120.5(3) . . ?
C73C C74C C75C 120.0 . . ?
C73C C74C H74C 120.0 . . ?
C75C C74C H74C 120.0 . . ?
C76C C75C C74C 120.0 . . ?
C76C C75C H75C 120.0 . . ?
C74C C75C H75C 120.0 . . ?
C75C C76C C77C 120.0 . . ?
C75C C76C H76C 120.0 . . ?
C77C C76C H76C 120.0 . . ?
C78C C77C C76C 120.0 . . ?
C78C C77C H77C 120.0 . . ?
C76C C77C H77C 120.0 . . ?
C77C C78C C73C 120.0 . . ?
C77C C78C H78C 120.0 . . ?
C73C C78C H78C 120.0 . . ?
N3C C79C S1C 123.0(5) . . ?
N3C C79C S2C 118.8(5) . . ?
S1C C79C S2C 118.2(3) . . ?
N3C C79C Yb1C 166.8(4) . . ?
S1C C79C Yb1C 61.51(18) . . ?
S2C C79C Yb1C 58.43(17) . . ?
N3C C80C H80G 109.5 . . ?
N3C C80C H80H 109.5 . . ?
H80G C80C H80H 109.5 . . ?
N3C C80C H80I 109.5 . . ?
H80G C80C H80I 109.5 . . ?
H80H C80C H80I 109.5 . . ?
N3C C81C H81G 109.5 . . ?
N3C C81C H81H 109.5 . . ?
H81G C81C H81H 109.5 . . ?
N3C C81C H81I 109.5 . . ?
H81G C81C H81I 109.5 . . ?
H81H C81C H81I 109.5 . . ?
O1C C82C H82G 109.5 . . ?
O1C C82C H82H 109.5 . . ?
H82G C82C H82H 109.5 . . ?
O1C C82C H82I 109.5 . . ?
H82G C82C H82I 109.5 . . ?
H82H C82C H82I 109.5 . . ?
O1C C83C C84C 106.7(4) . . ?
O1C C83C H83E 110.4 . . ?
C84C C83C H83E 110.4 . . ?
O1C C83C H83F 110.4 . . ?
C84C C83C H83F 110.4 . . ?
H83E C83C H83F 108.6 . . ?
O2C C84C C83C 108.4(4) . . ?
O2C C84C H84E 110.0 . . ?
C83C C84C H84E 110.0 . . ?
O2C C84C H84F 110.0 . . ?
C83C C84C H84F 110.0 . . ?
H84E C84C H84F 108.4 . . ?
O2C C85C H85G 109.5 . . ?
O2C C85C H85H 109.5 . . ?
H85G C85C H85H 109.5 . . ?
O2C C85C H85I 109.5 . . ?
H85G C85C H85I 109.5 . . ?
H85H C85C H85I 109.5 . . ?
N2D Yb1D N1D 80.23(17) . . ?
N2D Yb1D O2D 89.02(15) . . ?
N1D Yb1D O2D 118.04(15) . . ?
N2D Yb1D O1D 147.84(16) . . ?
N1D Yb1D O1D 90.24(15) . . ?
O2D Yb1D O1D 68.42(12) . . ?
N2D Yb1D S2D 105.14(13) . . ?
N1D Yb1D S2D 94.26(12) . . ?
O2D Yb1D S2D 146.73(10) . . ?
O1D Yb1D S2D 106.16(10) . . ?
N2D Yb1D S1D 116.12(13) . . ?
N1D Yb1D S1D 156.17(11) . . ?
O2D Yb1D S1D 81.14(10) . . ?
O1D Yb1D S1D 83.84(11) . . ?
S2D Yb1D S1D 65.60(5) . . ?
N2D Yb1D C1D 54.05(16) . . ?
N1D Yb1D C1D 27.07(14) . . ?
O2D Yb1D C1D 117.95(14) . . ?
O1D Yb1D C1D 115.98(15) . . ?
S2D Yb1D C1D 94.30(11) . . ?
S1D Yb1D C1D 155.84(12) . . ?
N2D Yb1D C2D 27.19(16) . . ?
N1D Yb1D C2D 54.22(15) . . ?
O2D Yb1D C2D 107.69(14) . . ?
O1D Yb1D C2D 138.91(15) . . ?
S2D Yb1D C2D 97.31(11) . . ?
S1D Yb1D C2D 137.07(11) . . ?
C1D Yb1D C2D 27.32(14) . . ?
N2D Yb1D C79D 110.64(16) . . ?
N1D Yb1D C79D 126.88(16) . . ?
O2D Yb1D C79D 114.09(15) . . ?
O1D Yb1D C79D 99.70(14) . . ?
S2D Yb1D C79D 32.81(11) . . ?
S1D Yb1D C79D 33.23(11) . . ?
C1D Yb1D C79D 124.47(15) . . ?
C2D Yb1D C79D 117.50(15) . . ?
C79D S1D Yb1D 85.2(2) . . ?
C79D S2D Yb1D 89.0(2) . . ?
C83D O1D C82D 112.6(4) . . ?
C83D O1D Yb1D 117.8(3) . . ?
C82D O1D Yb1D 118.0(3) . . ?
C85D O2D C84D 114.1(4) . . ?
C85D O2D Yb1D 123.6(3) . . ?
C84D O2D Yb1D 114.9(3) . . ?
C1D N1D C13D 114.8(5) . . ?
C1D N1D Yb1D 107.4(3) . . ?
C13D N1D Yb1D 137.6(4) . . ?
C2D N2D C46D 114.0(4) . . ?
C2D N2D Yb1D 107.6(3) . . ?
C46D N2D Yb1D 138.0(4) . . ?
C79D N3D C81D 124.1(5) . . ?
C79D N3D C80D 121.0(5) . . ?
C81D N3D C80D 114.7(5) . . ?
C2D C1D N1D 121.3(5) . . ?
C2D C1D C5D 108.5(5) . . ?
N1D C1D C5D 130.2(5) . . ?
C2D C1D Yb1D 76.3(3) . . ?
N1D C1D Yb1D 45.5(3) . . ?
C5D C1D Yb1D 172.1(4) . . ?
C1D C2D N2D 120.1(5) . . ?
C1D C2D C3D 109.2(5) . . ?
N2D C2D C3D 130.7(5) . . ?
C1D C2D Yb1D 76.3(3) . . ?
N2D C2D Yb1D 45.2(2) . . ?
C3D C2D Yb1D 168.6(4) . . ?
C12D C3D C4D 116.7(5) . . ?
C12D C3D C2D 137.0(6) . . ?
C4D C3D C2D 106.3(5) . . ?
C9D C4D C3D 125.5(5) . . ?
C9D C4D C5D 124.0(6) . . ?
C3D C4D C5D 110.4(5) . . ?
C6D C5D C4D 116.9(5) . . ?
C6D C5D C1D 137.6(5) . . ?
C4D C5D C1D 105.5(5) . . ?
C5D C6D C7D 120.2(5) . . ?
C5D C6D H6DA 119.9 . . ?
C7D C6D H6DA 119.9 . . ?
C8D C7D C6D 122.0(6) . . ?
C8D C7D H7DA 119.0 . . ?
C6D C7D H7DA 119.0 . . ?
C7D C8D C9D 119.6(6) . . ?
C7D C8D H8DA 120.2 . . ?
C9D C8D H8DA 120.2 . . ?
C4D C9D C8D 117.4(5) . . ?
C4D C9D C10D 115.3(6) . . ?
C8D C9D C10D 127.3(5) . . ?
C11D C10D C9D 120.6(6) . . ?
C11D C10D H10D 119.7 . . ?
C9D C10D H10D 119.7 . . ?
C10D C11D C12D 122.2(5) . . ?
C10D C11D H11D 118.9 . . ?
C12D C11D H11D 118.9 . . ?
C3D C12D C11D 119.5(6) . . ?
C3D C12D H12D 120.2 . . ?
C11D C12D H12D 120.3 . . ?
C18D C13D C14D 119.8(5) . . ?
C18D C13D N1D 118.4(5) . . ?
C14D C13D N1D 121.7(5) . . ?
C15D C14D C13D 117.8(5) . . ?
C15D C14D C19D 120.7(5) . . ?
C13D C14D C19D 121.5(5) . . ?
C16D C15D C14D 122.6(5) . . ?
C16D C15D H15D 118.7 . . ?
C14D C15D H15D 118.7 . . ?
C17D C16D C15D 118.1(6) . . ?
C17D C16D C32D 120.0(6) . . ?
C15D C16D C32D 121.9(5) . . ?
C16D C17D C18D 121.8(6) . . ?
C16D C17D H17D 119.1 . . ?
C18D C17D H17D 119.1 . . ?
C13D C18D C17D 119.9(5) . . ?
C13D C18D C33D 123.3(5) . . ?
C17D C18D C33D 116.8(5) . . ?
C14D C19D C26D 112.9(4) . . ?
C14D C19D C20D 115.5(4) . . ?
C26D C19D C20D 110.0(4) . . ?
C14D C19D H19D 105.9 . . ?
C26D C19D H19D 105.9 . . ?
C20D C19D H19D 105.9 . . ?
C21D C20D C25D 120.0 . . ?
C21D C20D C19D 122.4(3) . . ?
C25D C20D C19D 117.5(3) . . ?
C22D C21D C20D 120.0 . . ?
C22D C21D H21D 120.0 . . ?
C20D C21D H21D 120.0 . . ?
C21D C22D C23D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C23D C22D H22D 120.0 . . ?
C24D C23D C22D 120.0 . . ?
C24D C23D H23D 120.0 . . ?
C22D C23D H23D 120.0 . . ?
C25D C24D C23D 120.0 . . ?
C25D C24D H24D 120.0 . . ?
C23D C24D H24D 120.0 . . ?
C24D C25D C20D 120.0 . . ?
C24D C25D H25D 120.0 . . ?
C20D C25D H25D 120.0 . . ?
C27D C26D C31D 120.0 . . ?
C27D C26D C19D 120.4(3) . . ?
C31D C26D C19D 119.4(3) . . ?
C28D C27D C26D 120.0 . . ?
C28D C27D H27D 120.0 . . ?
C26D C27D H27D 120.0 . . ?
C27D C28D C29D 120.0 . . ?
C27D C28D H28D 120.0 . . ?
C29D C28D H28D 120.0 . . ?
C30D C29D C28D 120.0 . . ?
C30D C29D H29D 120.0 . . ?
C28D C29D H29D 120.0 . . ?
C29D C30D C31D 120.0 . . ?
C29D C30D H30D 120.0 . . ?
C31D C30D H30D 120.0 . . ?
C30D C31D C26D 120.0 . . ?
C30D C31D H31D 120.0 . . ?
C26D C31D H31D 120.0 . . ?
C16D C32D H32J 109.5 . . ?
C16D C32D H32K 109.5 . . ?
H32J C32D H32K 109.5 . . ?
C16D C32D H32L 109.5 . . ?
H32J C32D H32L 109.5 . . ?
H32K C32D H32L 109.5 . . ?
C18D C33D C40D 110.2(4) . . ?
C18D C33D C34D 112.2(4) . . ?
C40D C33D C34D 116.1(4) . . ?
C18D C33D H33D 105.8 . . ?
C40D C33D H33D 105.8 . . ?
C34D C33D H33D 105.8 . . ?
C35D C34D C39D 120.0 . . ?
C35D C34D C33D 120.6(3) . . ?
C39D C34D C33D 119.3(3) . . ?
C36D C35D C34D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C35D C36D C37D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
C37D C36D H36D 120.0 . . ?
C38D C37D C36D 120.0 . . ?
C38D C37D H37D 120.0 . . ?
C36D C37D H37D 120.0 . . ?
C39D C38D C37D 120.0 . . ?
C39D C38D H38D 120.0 . . ?
C37D C38D H38D 120.0 . . ?
C38D C39D C34D 120.0 . . ?
C38D C39D H39D 120.0 . . ?
C34D C39D H39D 120.0 . . ?
C41D C40D C45D 120.0 . . ?
C41D C40D C33D 120.9(3) . . ?
C45D C40D C33D 119.0(3) . . ?
C42D C41D C40D 120.0 . . ?
C42D C41D H41D 120.0 . . ?
C40D C41D H41D 120.0 . . ?
C41D C42D C43D 120.0 . . ?
C41D C42D H42D 120.0 . . ?
C43D C42D H42D 120.0 . . ?
C44D C43D C42D 120.0 . . ?
C44D C43D H43D 120.0 . . ?
C42D C43D H43D 120.0 . . ?
C45D C44D C43D 120.0 . . ?
C45D C44D H44D 120.0 . . ?
C43D C44D H44D 120.0 . . ?
C44D C45D C40D 120.0 . . ?
C44D C45D H45D 120.0 . . ?
C40D C45D H45D 120.0 . . ?
C47D C46D C51D 118.7(5) . . ?
C47D C46D N2D 120.8(5) . . ?
C51D C46D N2D 120.5(5) . . ?
C46D C47D C48D 119.9(5) . . ?
C46D C47D C52D 120.3(5) . . ?
C48D C47D C52D 119.5(5) . . ?
C49D C48D C47D 122.3(6) . . ?
C49D C48D H48D 118.9 . . ?
C47D C48D H48D 118.9 . . ?
C48D C49D C50D 117.7(5) . . ?
C48D C49D C65D 121.7(5) . . ?
C50D C49D C65D 120.6(5) . . ?
C49D C50D C51D 121.6(5) . . ?
C49D C50D H50D 119.2 . . ?
C51D C50D H50D 119.2 . . ?
C50D C51D C46D 119.6(5) . . ?
C50D C51D C66D 118.0(5) . . ?
C46D C51D C66D 122.3(5) . . ?
C53D C52D C47D 113.7(4) . . ?
C53D C52D C59D 116.5(4) . . ?
C47D C52D C59D 109.8(4) . . ?
C53D C52D H52D 105.3 . . ?
C47D C52D H52D 105.3 . . ?
C59D C52D H52D 105.3 . . ?
C54D C53D C58D 120.0 . . ?
C54D C53D C52D 121.7(3) . . ?
C58D C53D C52D 118.3(3) . . ?
C53D C54D C55D 120.0 . . ?
C53D C54D H54D 120.0 . . ?
C55D C54D H54D 120.0 . . ?
C54D C55D C56D 120.0 . . ?
C54D C55D H55D 120.0 . . ?
C56D C55D H55D 120.0 . . ?
C57D C56D C55D 120.0 . . ?
C57D C56D H56D 120.0 . . ?
C55D C56D H56D 120.0 . . ?
C56D C57D C58D 120.0 . . ?
C56D C57D H57D 120.0 . . ?
C58D C57D H57D 120.0 . . ?
C57D C58D C53D 120.0 . . ?
C57D C58D H58D 120.0 . . ?
C53D C58D H58D 120.0 . . ?
C60D C59D C64D 120.0 . . ?
C60D C59D C52D 119.3(3) . . ?
C64D C59D C52D 120.6(3) . . ?
C59D C60D C61D 120.0 . . ?
C59D C60D H60D 120.0 . . ?
C61D C60D H60D 120.0 . . ?
C60D C61D C62D 120.0 . . ?
C60D C61D H61D 120.0 . . ?
C62D C61D H61D 120.0 . . ?
C63D C62D C61D 120.0 . . ?
C63D C62D H62D 120.0 . . ?
C61D C62D H62D 120.0 . . ?
C62D C63D C64D 120.0 . . ?
C62D C63D H63D 120.0 . . ?
C64D C63D H63D 120.0 . . ?
C63D C64D C59D 120.0 . . ?
C63D C64D H64D 120.0 . . ?
C59D C64D H64D 120.0 . . ?
C49D C65D H65J 109.5 . . ?
C49D C65D H65K 109.5 . . ?
H65J C65D H65K 109.5 . . ?
C49D C65D H65L 109.5 . . ?
H65J C65D H65L 109.5 . . ?
H65K C65D H65L 109.5 . . ?
C51D C66D C67D 112.8(4) . . ?
C51D C66D C73D 114.0(4) . . ?
C67D C66D C73D 110.9(4) . . ?
C51D C66D H66D 106.2 . . ?
C67D C66D H66D 106.2 . . ?
C73D C66D H66D 106.2 . . ?
C68D C67D C72D 120.0 . . ?
C68D C67D C66D 118.5(3) . . ?
C72D C67D C66D 121.5(3) . . ?
C69D C68D C67D 120.0 . . ?
C69D C68D H68D 120.0 . . ?
C67D C68D H68D 120.0 . . ?
C68D C69D C70D 120.0 . . ?
C68D C69D H69D 120.0 . . ?
C70D C69D H69D 120.0 . . ?
C69D C70D C71D 120.0 . . ?
C69D C70D H70D 120.0 . . ?
C71D C70D H70D 120.0 . . ?
C72D C71D C70D 120.0 . . ?
C72D C71D H71D 120.0 . . ?
C70D C71D H71D 120.0 . . ?
C71D C72D C67D 120.0 . . ?
C71D C72D H72D 120.0 . . ?
C67D C72D H72D 120.0 . . ?
C74D C73D C78D 120.0 . . ?
C74D C73D C66D 118.0(3) . . ?
C78D C73D C66D 121.5(3) . . ?
C75D C74D C73D 120.0 . . ?
C75D C74D H74D 120.0 . . ?
C73D C74D H74D 120.0 . . ?
C74D C75D C76D 120.0 . . ?
C74D C75D H75D 120.0 . . ?
C76D C75D H75D 120.0 . . ?
C75D C76D C77D 120.0 . . ?
C75D C76D H76D 120.0 . . ?
C77D C76D H76D 120.0 . . ?
C78D C77D C76D 120.0 . . ?
C78D C77D H77D 120.0 . . ?
C76D C77D H77D 120.0 . . ?
C77D C78D C73D 120.0 . . ?
C77D C78D H78D 120.0 . . ?
C73D C78D H78D 120.0 . . ?
N3D C79D S2D 120.4(5) . . ?
N3D C79D S1D 121.1(5) . . ?
S2D C79D S1D 118.5(4) . . ?
N3D C79D Yb1D 170.5(4) . . ?
S2D C79D Yb1D 58.15(18) . . ?
S1D C79D Yb1D 61.54(19) . . ?
N3D C80D H80J 109.5 . . ?
N3D C80D H80K 109.5 . . ?
H80J C80D H80K 109.5 . . ?
N3D C80D H80L 109.5 . . ?
H80J C80D H80L 109.5 . . ?
H80K C80D H80L 109.5 . . ?
N3D C81D H81J 109.5 . . ?
N3D C81D H81K 109.5 . . ?
H81J C81D H81K 109.5 . . ?
N3D C81D H81L 109.5 . . ?
H81J C81D H81L 109.5 . . ?
H81K C81D H81L 109.5 . . ?
O1D C82D H82J 109.5 . . ?
O1D C82D H82K 109.5 . . ?
H82J C82D H82K 109.5 . . ?
O1D C82D H82L 109.5 . . ?
H82J C82D H82L 109.5 . . ?
H82K C82D H82L 109.5 . . ?
O1D C83D C84D 106.1(4) . . ?
O1D C83D H83G 110.5 . . ?
C84D C83D H83G 110.5 . . ?
O1D C83D H83H 110.5 . . ?
C84D C83D H83H 110.5 . . ?
H83G C83D H83H 108.7 . . ?
O2D C84D C83D 108.9(5) . . ?
O2D C84D H84G 109.9 . . ?
C83D C84D H84G 109.9 . . ?
O2D C84D H84H 109.9 . . ?
C83D C84D H84H 109.9 . . ?
H84G C84D H84H 108.3 . . ?
O2D C85D H85J 109.5 . . ?
O2D C85D H85K 109.5 . . ?
H85J C85D H85K 109.5 . . ?
O2D C85D H85L 109.5 . . ?
H85J C85D H85L 109.5 . . ?
H85K C85D H85L 109.5 . . ?
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
Yb1A N2A 2.431(4) . ?
Yb1A O1A 2.453(4) . ?
Yb1A N1A 2.462(5) . ?
Yb1A O2A 2.505(4) . ?
Yb1A S2A 2.8195(16) . ?
Yb1A S1A 2.8720(16) . ?
Yb1A C2A 3.196(6) . ?
Yb1A C1A 3.200(6) . ?
S1A C79A 1.727(6) . ?
S2A C79A 1.717(6) . ?
O1A C82A 1.421(5) . ?
O1A C83A 1.431(6) . ?
O2A C84A 1.438(6) . ?
O2A C85A 1.437(6) . ?
N1A C1A 1.331(6) . ?
N1A C13A 1.453(7) . ?
N2A C2A 1.352(7) . ?
N2A C46A 1.444(7) . ?
N3A C79A 1.322(8) . ?
N3A C80A 1.481(8) . ?
N3A C81A 1.478(8) . ?
C1A C2A 1.455(7) . ?
C1A C5A 1.468(8) . ?
C2A C3A 1.462(7) . ?
C3A C12A 1.379(7) . ?
C3A C4A 1.409(8) . ?
C4A C9A 1.395(8) . ?
C4A C5A 1.435(7) . ?
C5A C6A 1.375(7) . ?
C6A C7A 1.424(8) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.371(7) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.409(8) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.450(7) . ?
C10A C11A 1.371(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.426(8) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.401(8) . ?
C13A C18A 1.401(7) . ?
C14A C15A 1.418(7) . ?
C14A C19A 1.523(7) . ?
C15A C16A 1.384(7) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.378(8) . ?
C16A C32A 1.525(7) . ?
C17A C18A 1.395(7) . ?
C17A H17A 0.9500 . ?
C18A C33A 1.533(8) . ?
C19A C26A 1.542(5) . ?
C19A C20A 1.553(5) . ?
C19A H19A 1.0000 . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.536(5) . ?
C33A C40A 1.541(5) . ?
C33A H33A 1.0000 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A C45A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.414(8) . ?
C46A C51A 1.417(7) . ?
C47A C48A 1.403(7) . ?
C47A C52A 1.505(7) . ?
C48A C49A 1.384(8) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.395(8) . ?
C49A C65A 1.502(7) . ?
C50A C51A 1.398(7) . ?
C50A H50A 0.9500 . ?
C51A C66A 1.534(8) . ?
C52A C59A 1.541(5) . ?
C52A C53A 1.542(5) . ?
C52A H52A 1.0000 . ?
C53A C54A 1.3900 . ?
C53A C58A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A C67A 1.545(5) . ?
C66A C73A 1.559(5) . ?
C66A H66A 1.0000 . ?
C67A C68A 1.3900 . ?
C67A C72A 1.3900 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A C70A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A C71A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.3900 . ?
C73A C78A 1.3900 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A C76A 1.3900 . ?
C75A H75A 0.9500 . ?
C76A C77A 1.3900 . ?
C76A H76A 0.9500 . ?
C77A C78A 1.3900 . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C83A C84A 1.522(6) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
Yb1B N2B 2.214(4) . ?
Yb1B N1B 2.217(5) . ?
Yb1B O1B 2.382(4) . ?
Yb1B O2B 2.391(4) . ?
Yb1B S2B 2.7057(16) . ?
Yb1B S1B 2.7989(16) . ?
Yb1B C2B 2.946(6) . ?
Yb1B C1B 2.974(6) . ?
Yb1B C79B 3.199(6) . ?
S1B C79B 1.723(6) . ?
S2B C79B 1.734(6) . ?
O1B C82B 1.439(5) . ?
O1B C83B 1.441(6) . ?
O2B C84B 1.426(5) . ?
O2B C85B 1.438(5) . ?
N1B C1B 1.421(6) . ?
N1B C13B 1.446(7) . ?
N2B C2B 1.410(7) . ?
N2B C46B 1.435(7) . ?
N3B C79B 1.317(7) . ?
N3B C80B 1.462(8) . ?
N3B C81B 1.481(7) . ?
C1B C2B 1.394(7) . ?
C1B C5B 1.473(8) . ?
C2B C3B 1.472(7) . ?
C3B C12B 1.371(7) . ?
C3B C4B 1.413(7) . ?
C4B C9B 1.410(8) . ?
C4B C5B 1.410(7) . ?
C5B C6B 1.366(7) . ?
C6B C7B 1.426(8) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.364(7) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.413(8) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.447(7) . ?
C10B C11B 1.367(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.439(8) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.403(7) . ?
C13B C18B 1.418(8) . ?
C14B C15B 1.395(7) . ?
C14B C19B 1.535(8) . ?
C15B C16B 1.377(8) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.403(7) . ?
C16B C32B 1.514(8) . ?
C17B C18B 1.403(7) . ?
C17B H17B 0.9500 . ?
C18B C33B 1.504(7) . ?
C19B C20B 1.536(5) . ?
C19B C26B 1.544(5) . ?
C19B H19B 1.0000 . ?
C20B C21B 1.3900 . ?
C20B C25B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C40B 1.536(5) . ?
C33B C34B 1.557(5) . ?
C33B H33B 1.0000 . ?
C34B C35B 1.3900 . ?
C34B C39B 1.3900 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B C45B 1.3900 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C51B 1.408(8) . ?
C46B C47B 1.424(7) . ?
C47B C48B 1.395(7) . ?
C47B C52B 1.520(8) . ?
C48B C49B 1.387(8) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.385(7) . ?
C49B C65B 1.515(8) . ?
C50B C51B 1.398(7) . ?
C50B H50B 0.9500 . ?
C51B C66B 1.525(7) . ?
C52B C59B 1.536(5) . ?
C52B C53B 1.549(5) . ?
C52B H52B 1.0000 . ?
C53B C54B 1.3900 . ?
C53B C58B 1.3900 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B C64B 1.3900 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B C67B 1.537(5) . ?
C66B C73B 1.545(8) . ?
C66B H66B 1.0000 . ?
C67B C68B 1.3900 . ?
C67B C72B 1.3900 . ?
C68B C69B 1.3900 . ?
C68B H68B 0.9500 . ?
C69B C70B 1.3900 . ?
C69B H69B 0.9500 . ?
C70B C71B 1.3900 . ?
C70B H70B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B H71B 0.9500 . ?
C72B H72B 0.9500 . ?
C73B C74B 1.387(8) . ?
C73B C78B 1.396(8) . ?
C74B C75B 1.388(8) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.393(8) . ?
C75B H75B 0.9500 . ?
C76B C77B 1.374(8) . ?
C76B H76B 0.9500 . ?
C77B C78B 1.398(8) . ?
C77B H77B 0.9500 . ?
C78B H78B 0.9500 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83B C84B 1.515(6) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
Yb1C N2C 2.187(4) . ?
Yb1C N1C 2.228(5) . ?
Yb1C O1C 2.358(4) . ?
Yb1C O2C 2.365(4) . ?
Yb1C S2C 2.6904(16) . ?
Yb1C S1C 2.7814(16) . ?
Yb1C C2C 2.936(6) . ?
Yb1C C1C 2.951(6) . ?
Yb1C C79C 3.156(6) . ?
S1C C79C 1.713(6) . ?
S2C C79C 1.750(6) . ?
O1C C83C 1.427(6) . ?
O1C C82C 1.444(6) . ?
O2C C85C 1.437(5) . ?
O2C C84C 1.440(5) . ?
N1C C1C 1.413(6) . ?
N1C C13C 1.448(7) . ?
N2C C2C 1.419(7) . ?
N2C C46C 1.435(7) . ?
N3C C79C 1.316(7) . ?
N3C C80C 1.451(7) . ?
N3C C81C 1.461(7) . ?
C1C C2C 1.388(7) . ?
C1C C5C 1.485(8) . ?
C2C C3C 1.483(7) . ?
C3C C12C 1.381(7) . ?
C3C C4C 1.403(7) . ?
C4C C9C 1.399(8) . ?
C4C C5C 1.424(7) . ?
C5C C6C 1.381(8) . ?
C6C C7C 1.414(8) . ?
C6C H6CA 0.9500 . ?
C7C C8C 1.381(7) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.404(8) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.419(7) . ?
C10C C11C 1.366(8) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.419(8) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C13C C18C 1.405(8) . ?
C13C C14C 1.420(8) . ?
C14C C15C 1.396(7) . ?
C14C C19C 1.537(8) . ?
C15C C16C 1.370(8) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.394(8) . ?
C16C C32C 1.504(7) . ?
C17C C18C 1.400(7) . ?
C17C H17C 0.9500 . ?
C18C C33C 1.524(7) . ?
C19C C26C 1.538(5) . ?
C19C C20C 1.549(5) . ?
C19C H19C 1.0000 . ?
C20C C21C 1.3900 . ?
C20C C25C 1.3900 . ?
C21C C22C 1.3900 . ?
C21C H21C 0.9500 . ?
C22C C23C 1.3900 . ?
C22C H22C 0.9500 . ?
C23C C24C 1.3900 . ?
C23C H23C 0.9500 . ?
C24C C25C 1.3900 . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C27C 1.3900 . ?
C26C C31C 1.3900 . ?
C27C C28C 1.3900 . ?
C27C H27C 0.9500 . ?
C28C C29C 1.3900 . ?
C28C H28C 0.9500 . ?
C29C C30C 1.3900 . ?
C29C H29C 0.9500 . ?
C30C C31C 1.3900 . ?
C30C H30C 0.9500 . ?
C31C H31C 0.9500 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33C C40C 1.538(5) . ?
C33C C34C 1.541(5) . ?
C33C H33C 1.0000 . ?
C34C C35C 1.3900 . ?
C34C C39C 1.3900 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C C37C 1.3900 . ?
C36C H36C 0.9500 . ?
C37C C38C 1.3900 . ?
C37C H37C 0.9500 . ?
C38C C39C 1.3900 . ?
C38C H38C 0.9500 . ?
C39C H39C 0.9500 . ?
C40C C41C 1.3900 . ?
C40C C45C 1.3900 . ?
C41C C42C 1.3900 . ?
C41C H41C 0.9500 . ?
C42C C43C 1.3900 . ?
C42C H42C 0.9500 . ?
C43C C44C 1.3900 . ?
C43C H43C 0.9500 . ?
C44C C45C 1.3900 . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C51C 1.404(7) . ?
C46C C47C 1.424(8) . ?
C47C C48C 1.404(7) . ?
C47C C52C 1.516(7) . ?
C48C C49C 1.381(7) . ?
C48C H48C 0.9500 . ?
C49C C50C 1.385(8) . ?
C49C C65C 1.529(7) . ?
C50C C51C 1.397(7) . ?
C50C H50C 0.9500 . ?
C51C C66C 1.530(8) . ?
C52C C53C 1.534(5) . ?
C52C C59C 1.543(5) . ?
C52C H52C 1.0000 . ?
C53C C54C 1.3900 . ?
C53C C58C 1.3900 . ?
C54C C55C 1.3900 . ?
C54C H54C 0.9500 . ?
C55C C56C 1.3900 . ?
C55C H55C 0.9500 . ?
C56C C57C 1.3900 . ?
C56C H56C 0.9500 . ?
C57C C58C 1.3900 . ?
C57C H57C 0.9500 . ?
C58C H58C 0.9500 . ?
C59C C60C 1.3900 . ?
C59C C64C 1.3900 . ?
C60C C61C 1.3900 . ?
C60C H60C 0.9500 . ?
C61C C62C 1.3900 . ?
C61C H61C 0.9500 . ?
C62C C63C 1.3900 . ?
C62C H62C 0.9500 . ?
C63C C64C 1.3900 . ?
C63C H63C 0.9500 . ?
C64C H64C 0.9500 . ?
C65C H65G 0.9800 . ?
C65C H65H 0.9800 . ?
C65C H65I 0.9800 . ?
C66C C73C 1.545(5) . ?
C66C C67C 1.544(5) . ?
C66C H66C 1.0000 . ?
C67C C68C 1.3900 . ?
C67C C72C 1.3900 . ?
C68C C69C 1.3900 . ?
C68C H68C 0.9500 . ?
C69C C70C 1.3900 . ?
C69C H69C 0.9500 . ?
C70C C71C 1.3900 . ?
C70C H70C 0.9500 . ?
C71C C72C 1.3900 . ?
C71C H71C 0.9500 . ?
C72C H72C 0.9500 . ?
C73C C74C 1.3900 . ?
C73C C78C 1.3900 . ?
C74C C75C 1.3900 . ?
C74C H74C 0.9500 . ?
C75C C76C 1.3900 . ?
C75C H75C 0.9500 . ?
C76C C77C 1.3900 . ?
C76C H76C 0.9500 . ?
C77C C78C 1.3900 . ?
C77C H77C 0.9500 . ?
C78C H78C 0.9500 . ?
C80C H80G 0.9800 . ?
C80C H80H 0.9800 . ?
C80C H80I 0.9800 . ?
C81C H81G 0.9800 . ?
C81C H81H 0.9800 . ?
C81C H81I 0.9800 . ?
C82C H82G 0.9800 . ?
C82C H82H 0.9800 . ?
C82C H82I 0.9800 . ?
C83C C84C 1.518(6) . ?
C83C H83E 0.9900 . ?
C83C H83F 0.9900 . ?
C84C H84E 0.9900 . ?
C84C H84F 0.9900 . ?
C85C H85G 0.9800 . ?
C85C H85H 0.9800 . ?
C85C H85I 0.9800 . ?
Yb1D N2D 2.205(4) . ?
Yb1D N1D 2.216(5) . ?
Yb1D O2D 2.374(4) . ?
Yb1D O1D 2.381(4) . ?
Yb1D S2D 2.6787(16) . ?
Yb1D S1D 2.7818(16) . ?
Yb1D C1D 2.963(6) . ?
Yb1D C2D 2.963(5) . ?
Yb1D C79D 3.153(6) . ?
S1D C79D 1.734(6) . ?
S2D C79D 1.709(6) . ?
O1D C83D 1.423(6) . ?
O1D C82D 1.438(5) . ?
O2D C85D 1.442(5) . ?
O2D C84D 1.439(5) . ?
N1D C1D 1.413(6) . ?
N1D C13D 1.446(7) . ?
N2D C2D 1.421(7) . ?
N2D C46D 1.435(7) . ?
N3D C79D 1.327(7) . ?
N3D C81D 1.455(7) . ?
N3D C80D 1.471(7) . ?
C1D C2D 1.399(7) . ?
C1D C5D 1.483(8) . ?
C2D C3D 1.463(7) . ?
C3D C12D 1.377(7) . ?
C3D C4D 1.426(8) . ?
C4D C9D 1.380(8) . ?
C4D C5D 1.438(7) . ?
C5D C6D 1.368(8) . ?
C6D C7D 1.421(8) . ?
C6D H6DA 0.9500 . ?
C7D C8D 1.374(7) . ?
C7D H7DA 0.9500 . ?
C8D C9D 1.420(8) . ?
C8D H8DA 0.9500 . ?
C9D C10D 1.436(7) . ?
C10D C11D 1.361(8) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.422(8) . ?
C11D H11D 0.9500 . ?
C12D H12D 0.9500 . ?
C13D C18D 1.400(8) . ?
C13D C14D 1.427(7) . ?
C14D C15D 1.405(8) . ?
C14D C19D 1.523(8) . ?
C15D C16D 1.395(8) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.383(8) . ?
C16D C32D 1.523(8) . ?
C17D C18D 1.398(8) . ?
C17D H17D 0.9500 . ?
C18D C33D 1.535(7) . ?
C19D C26D 1.545(5) . ?
C19D C20D 1.545(5) . ?
C19D H19D 1.0000 . ?
C20D C21D 1.3900 . ?
C20D C25D 1.3900 . ?
C21D C22D 1.3900 . ?
C21D H21D 0.9500 . ?
C22D C23D 1.3900 . ?
C22D H22D 0.9500 . ?
C23D C24D 1.3900 . ?
C23D H23D 0.9500 . ?
C24D C25D 1.3900 . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C26D C27D 1.3900 . ?
C26D C31D 1.3900 . ?
C27D C28D 1.3900 . ?
C27D H27D 0.9500 . ?
C28D C29D 1.3900 . ?
C28D H28D 0.9500 . ?
C29D C30D 1.3900 . ?
C29D H29D 0.9500 . ?
C30D C31D 1.3900 . ?
C30D H30D 0.9500 . ?
C31D H31D 0.9500 . ?
C32D H32J 0.9800 . ?
C32D H32K 0.9800 . ?
C32D H32L 0.9800 . ?
C33D C40D 1.539(5) . ?
C33D C34D 1.542(5) . ?
C33D H33D 1.0000 . ?
C34D C35D 1.3900 . ?
C34D C39D 1.3900 . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D C37D 1.3900 . ?
C36D H36D 0.9500 . ?
C37D C38D 1.3900 . ?
C37D H37D 0.9500 . ?
C38D C39D 1.3900 . ?
C38D H38D 0.9500 . ?
C39D H39D 0.9500 . ?
C40D C41D 1.3900 . ?
C40D C45D 1.3900 . ?
C41D C42D 1.3900 . ?
C41D H41D 0.9500 . ?
C42D C43D 1.3900 . ?
C42D H42D 0.9500 . ?
C43D C44D 1.3900 . ?
C43D H43D 0.9500 . ?
C44D C45D 1.3900 . ?
C44D H44D 0.9500 . ?
C45D H45D 0.9500 . ?
C46D C47D 1.402(8) . ?
C46D C51D 1.415(7) . ?
C47D C48D 1.404(7) . ?
C47D C52D 1.525(7) . ?
C48D C49D 1.384(7) . ?
C48D H48D 0.9500 . ?
C49D C50D 1.400(8) . ?
C49D C65D 1.511(7) . ?
C50D C51D 1.407(7) . ?
C50D H50D 0.9500 . ?
C51D C66D 1.531(8) . ?
C52D C53D 1.532(5) . ?
C52D C59D 1.549(5) . ?
C52D H52D 1.0000 . ?
C53D C54D 1.3900 . ?
C53D C58D 1.3900 . ?
C54D C55D 1.3900 . ?
C54D H54D 0.9500 . ?
C55D C56D 1.3900 . ?
C55D H55D 0.9500 . ?
C56D C57D 1.3900 . ?
C56D H56D 0.9500 . ?
C57D C58D 1.3900 . ?
C57D H57D 0.9500 . ?
C58D H58D 0.9500 . ?
C59D C60D 1.3900 . ?
C59D C64D 1.3900 . ?
C60D C61D 1.3900 . ?
C60D H60D 0.9500 . ?
C61D C62D 1.3900 . ?
C61D H61D 0.9500 . ?
C62D C63D 1.3900 . ?
C62D H62D 0.9500 . ?
C63D C64D 1.3900 . ?
C63D H63D 0.9500 . ?
C64D H64D 0.9500 . ?
C65D H65J 0.9800 . ?
C65D H65K 0.9800 . ?
C65D H65L 0.9800 . ?
C66D C67D 1.540(5) . ?
C66D C73D 1.538(5) . ?
C66D H66D 1.0000 . ?
C67D C68D 1.3900 . ?
C67D C72D 1.3900 . ?
C68D C69D 1.3900 . ?
C68D H68D 0.9500 . ?
C69D C70D 1.3900 . ?
C69D H69D 0.9500 . ?
C70D C71D 1.3900 . ?
C70D H70D 0.9500 . ?
C71D C72D 1.3900 . ?
C71D H71D 0.9500 . ?
C72D H72D 0.9500 . ?
C73D C74D 1.3900 . ?
C73D C78D 1.3900 . ?
C74D C75D 1.3900 . ?
C74D H74D 0.9500 . ?
C75D C76D 1.3900 . ?
C75D H75D 0.9500 . ?
C76D C77D 1.3900 . ?
C76D H76D 0.9500 . ?
C77D C78D 1.3900 . ?
C77D H77D 0.9500 . ?
C78D H78D 0.9500 . ?
C80D H80J 0.9800 . ?
C80D H80K 0.9800 . ?
C80D H80L 0.9800 . ?
C81D H81J 0.9800 . ?
C81D H81K 0.9800 . ?
C81D H81L 0.9800 . ?
C82D H82J 0.9800 . ?
C82D H82K 0.9800 . ?
C82D H82L 0.9800 . ?
C83D C84D 1.516(6) . ?
C83D H83G 0.9900 . ?
C83D H83H 0.9900 . ?
C84D H84G 0.9900 . ?
C84D H84H 0.9900 . ?
C85D H85J 0.9800 . ?
C85D H85K 0.9800 . ?
C85D H85L 0.9800 . ?
