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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/7/71/59/7715993.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_7715993
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     dual
_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                103.6396(12)
_cell_angle_beta                 90.8641(13)
_cell_angle_gamma                90.8324(13)
_cell_formula_units_Z            8
_cell_length_a                   13.5191(5)
_cell_length_b                   32.1317(12)
_cell_length_c                   32.1481(12)
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.42
_cell_volume                     13567.1(9)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            233552
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         0.652
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.7354
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       prism
_exptl_crystal_F_000             5800
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3374
_refine_ls_number_reflns         76047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0192P)²+3.5132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                69486
_reflns_number_total             76047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00484a2.cif
_cod_data_source_block           100
_cod_depositor_comments
'Adding full bibliography for 7715990--7715993.cif.'
_cod_database_code               7715993
_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   0.655
_shelx_estimated_absorpt_t_max   0.698
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 1.21133(2) 0.84013(2) 0.97486(2) 0.01117(3) Uani 1 1 d . . . . .
S1A S 1.29583(6) 0.92471(2) 1.00414(2) 0.02226(17) Uani 1 1 d . . . . .
S2A S 1.21105(5) 0.89308(2) 0.91613(2) 0.01657(15) Uani 1 1 d . . . . .
O1A O 1.14206(16) 0.85345(7) 1.04646(7) 0.0224(5) Uani 1 1 d . . . . .
O2A O 1.32951(14) 0.82162(6) 1.02819(6) 0.0181(4) Uani 1 1 d . . . . .
N1A N 1.06259(16) 0.79695(7) 0.94805(7) 0.0103(5) Uani 1 1 d . . . . .
N2A N 1.26186(16) 0.77370(7) 0.92711(7) 0.0094(5) Uani 1 1 d . . . . .
N3A N 1.31819(19) 0.96415(8) 0.94042(8) 0.0211(6) Uani 1 1 d . . . . .
C1A C 1.08348(19) 0.76377(9) 0.91585(8) 0.0092(5) Uani 1 1 d . . . . .
C2A C 1.18501(18) 0.75139(8) 0.90586(8) 0.0089(5) Uani 1 1 d . . . . .
C3A C 1.18216(19) 0.71351(9) 0.86962(8) 0.0106(5) Uani 1 1 d . . . . .
C4A C 1.08076(19) 0.70426(9) 0.85838(9) 0.0110(5) Uani 1 1 d . . . . .
C5A C 1.01786(19) 0.73408(9) 0.88487(8) 0.0098(5) Uani 1 1 d . . . . .
C6A C 0.91808(19) 0.73060(9) 0.87581(9) 0.0128(6) Uani 1 1 d . . . . .
H6AA H 0.873423 0.749755 0.892746 0.015 Uiso 1 1 calc R U . . .
C7A C 0.8828(2) 0.69788(9) 0.84069(9) 0.0166(6) Uani 1 1 d . . . . .
H7AA H 0.813854 0.695966 0.834133 0.020 Uiso 1 1 calc R U . . .
C8A C 0.9439(2) 0.66900(9) 0.81591(9) 0.0153(6) Uani 1 1 d . . . . .
H8AA H 0.917058 0.647516 0.792807 0.018 Uiso 1 1 calc R U . . .
C9A C 1.0472(2) 0.67109(9) 0.82464(9) 0.0133(6) Uani 1 1 d . . . . .
C10A C 1.1208(2) 0.64437(9) 0.80161(9) 0.0172(6) Uani 1 1 d . . . . .
H10A H 1.102101 0.620814 0.778788 0.021 Uiso 1 1 calc R U . . .
C11A C 1.2189(2) 0.65265(9) 0.81239(9) 0.0198(6) Uani 1 1 d . . . . .
H11A H 1.266931 0.634347 0.796752 0.024 Uiso 1 1 calc R U . . .
C12A C 1.2514(2) 0.68751(9) 0.84602(8) 0.0159(6) Uani 1 1 d . . . . .
H12A H 1.320040 0.692819 0.852139 0.019 Uiso 1 1 calc R U . . .
C13A C 0.95978(19) 0.80427(9) 0.95744(8) 0.0101(5) Uani 1 1 d . . . . .
C14A C 0.90947(19) 0.78189(8) 0.98381(8) 0.0095(5) Uani 1 1 d . . . . .
C15A C 0.80932(19) 0.78960(8) 0.99138(8) 0.0112(5) Uani 1 1 d . . . . .
H15A H 0.775521 0.774260 1.008933 0.013 Uiso 1 1 calc R U . . .
C16A C 0.75712(19) 0.81863(9) 0.97444(9) 0.0112(5) Uani 1 1 d . . . . .
C17A C 0.80812(19) 0.84109(8) 0.94928(8) 0.0111(5) Uani 1 1 d . . . . .
H17A H 0.773562 0.861281 0.937483 0.013 Uiso 1 1 calc R U . . .
C18A C 0.90856(19) 0.83497(8) 0.94073(8) 0.0103(5) Uani 1 1 d . . . . .
C19A C 0.96058(19) 0.74917(8) 1.00379(8) 0.0111(5) Uani 1 1 d . . . . .
H19A H 1.024180 0.742030 0.988460 0.013 Uiso 1 1 calc R U . . .
C20A C 0.89903(19) 0.70757(8) 0.99620(8) 0.0116(5) Uani 1 1 d . . . . .
C21A C 0.8269(2) 0.70108(9) 1.02447(9) 0.0155(6) Uani 1 1 d . . . . .
H21A H 0.815710 0.722746 1.049618 0.019 Uiso 1 1 calc R U . . .
C22A C 0.7709(2) 0.66328(9) 1.01647(9) 0.0190(6) Uani 1 1 d . . . . .
H22A H 0.720567 0.659617 1.035680 0.023 Uiso 1 1 calc R U . . .
C23A C 0.7883(2) 0.63101(9) 0.98054(10) 0.0205(6) Uani 1 1 d . . . . .
H23A H 0.751044 0.604938 0.975249 0.025 Uiso 1 1 calc R U . . .
C24A C 0.8611(2) 0.63712(10) 0.95219(10) 0.0214(7) Uani 1 1 d . . . . .
H24A H 0.873935 0.615045 0.927576 0.026 Uiso 1 1 calc R U . . .
C25A C 0.9150(2) 0.67548(9) 0.95987(9) 0.0162(6) Uani 1 1 d . . . . .
H25A H 0.963246 0.679709 0.940005 0.019 Uiso 1 1 calc R U . . .
C26A C 0.9870(2) 0.76531(9) 1.05149(9) 0.0133(6) Uani 1 1 d . . . . .
C27A C 0.9456(2) 0.80119(10) 1.07782(9) 0.0172(6) Uani 1 1 d . . . . .
H27A H 0.901421 0.818136 1.065866 0.021 Uiso 1 1 calc R U . . .
C28A C 0.9680(2) 0.81256(11) 1.12129(10) 0.0237(7) Uani 1 1 d . . . . .
H28A H 0.938377 0.837038 1.138771 0.028 Uiso 1 1 calc R U . . .
C29A C 1.0327(2) 0.78888(11) 1.13954(10) 0.0280(8) Uani 1 1 d . . . . .
H29A H 1.047847 0.796966 1.169339 0.034 Uiso 1 1 calc R U . . .
C30A C 1.0755(2) 0.75296(10) 1.11370(10) 0.0288(7) Uani 1 1 d . . . . .
H30A H 1.120079 0.736253 1.125758 0.035 Uiso 1 1 calc R U . . .
C31A C 1.0524(2) 0.74168(10) 1.07007(10) 0.0212(7) Uani 1 1 d . . . . .
H31A H 1.082175 0.717241 1.052572 0.025 Uiso 1 1 calc R U . . .
C32A C 0.6490(2) 0.82586(9) 0.98325(9) 0.0170(6) Uani 1 1 d . . . . .
H32A H 0.625587 0.806756 1.000850 0.025 Uiso 1 1 calc R U . . .
H32B H 0.611410 0.819833 0.956110 0.025 Uiso 1 1 calc R U . . .
H32C H 0.639429 0.855697 0.998520 0.025 Uiso 1 1 calc R U . . .
C33A C 0.96038(19) 0.85935(9) 0.91152(8) 0.0117(5) Uani 1 1 d . . . . .
H33A H 1.032623 0.859599 0.918743 0.014 Uiso 1 1 calc R U . . .
C34A C 0.9306(2) 0.90615(9) 0.91905(9) 0.0137(6) Uani 1 1 d . . . . .
C35A C 0.9138(2) 0.93036(10) 0.96065(10) 0.0210(7) Uani 1 1 d . . . . .
H35A H 0.920545 0.917481 0.984256 0.025 Uiso 1 1 calc R U . . .
C36A C 0.8875(3) 0.97279(10) 0.96751(12) 0.0305(8) Uani 1 1 d . . . . .
H36A H 0.875040 0.988663 0.995780 0.037 Uiso 1 1 calc R U . . .
C37A C 0.8791(3) 0.99219(10) 0.93418(12) 0.0318(8) Uani 1 1 d . . . . .
H37A H 0.859240 1.021171 0.939214 0.038 Uiso 1 1 calc R U . . .
C38A C 0.8994(2) 0.96977(10) 0.89330(11) 0.0279(7) Uani 1 1 d . . . . .
H38A H 0.896041 0.983501 0.870194 0.033 Uiso 1 1 calc R U . . .
C39A C 0.9249(2) 0.92666(9) 0.88589(10) 0.0208(6) Uani 1 1 d . . . . .
H39A H 0.938616 0.911231 0.857587 0.025 Uiso 1 1 calc R U . . .
C40A C 0.9486(2) 0.83486(9) 0.86512(9) 0.0126(6) Uani 1 1 d . . . . .
C41A C 1.0292(2) 0.81651(9) 0.84204(9) 0.0175(6) Uani 1 1 d . . . . .
H41A H 1.093093 0.819803 0.855204 0.021 Uiso 1 1 calc R U . . .
C42A C 1.0174(2) 0.79312(9) 0.79943(10) 0.0211(6) Uani 1 1 d . . . . .
H42A H 1.072500 0.779577 0.784238 0.025 Uiso 1 1 calc R U . . .
C43A C 0.9257(3) 0.78996(10) 0.77987(10) 0.0252(7) Uani 1 1 d . . . . .
H43A H 0.917775 0.774868 0.750789 0.030 Uiso 1 1 calc R U . . .
C44A C 0.8449(2) 0.80858(10) 0.80219(10) 0.0244(7) Uani 1 1 d . . . . .
H44A H 0.781807 0.806385 0.788376 0.029 Uiso 1 1 calc R U . . .
C45A C 0.8556(2) 0.83040(10) 0.84456(9) 0.0194(6) Uani 1 1 d . . . . .
H45A H 0.799343 0.842496 0.859907 0.023 Uiso 1 1 calc R U . . .
C46A C 1.35876(19) 0.75671(9) 0.91846(9) 0.0098(5) Uani 1 1 d . . . . .
C47A C 1.42432(19) 0.77460(8) 0.89370(8) 0.0110(5) Uani 1 1 d . . . . .
C48A C 1.5208(2) 0.75926(9) 0.88829(9) 0.0126(6) Uani 1 1 d . . . . .
H48A H 1.564917 0.771564 0.871585 0.015 Uiso 1 1 calc R U . . .
C49A C 1.5545(2) 0.72695(9) 0.90628(9) 0.0129(6) Uani 1 1 d . . . . .
C50A C 1.48840(19) 0.70956(9) 0.93075(9) 0.0124(6) Uani 1 1 d . . . . .
H50A H 1.509584 0.686964 0.943025 0.015 Uiso 1 1 calc R U . . .
C51A C 1.39204(19) 0.72432(8) 0.93779(9) 0.0102(5) Uani 1 1 d . . . . .
C52A C 1.39329(19) 0.81023(8) 0.87256(8) 0.0117(5) Uani 1 1 d . . . . .
H52A H 1.333651 0.823341 0.888102 0.014 Uiso 1 1 calc R U . . .
C53A C 1.3611(2) 0.79433(9) 0.82575(9) 0.0146(6) Uani 1 1 d . . . . .
C54A C 1.2939(2) 0.81814(9) 0.80812(10) 0.0179(6) Uani 1 1 d . . . . .
H54A H 1.266622 0.843123 0.825768 0.021 Uiso 1 1 calc R U . . .
C55A C 1.2661(2) 0.80581(10) 0.76482(10) 0.0211(7) Uani 1 1 d . . . . .
H55A H 1.219738 0.822170 0.753230 0.025 Uiso 1 1 calc R U . . .
C56A C 1.3063(2) 0.76969(10) 0.73899(10) 0.0234(7) Uani 1 1 d . . . . .
H56A H 1.288628 0.761560 0.709432 0.028 Uiso 1 1 calc R U . . .
C57A C 1.3717(2) 0.74551(10) 0.75587(9) 0.0235(7) Uani 1 1 d . . . . .
H57A H 1.398218 0.720434 0.738066 0.028 Uiso 1 1 calc R U . . .
C58A C 1.3993(2) 0.75760(10) 0.79889(10) 0.0212(7) Uani 1 1 d . . . . .
H58A H 1.444680 0.740667 0.810235 0.025 Uiso 1 1 calc R U . . .
C59A C 1.4716(2) 0.84559(9) 0.87918(9) 0.0157(6) Uani 1 1 d . . . . .
C60A C 1.4805(2) 0.87412(9) 0.91946(10) 0.0209(7) Uani 1 1 d . . . . .
H60A H 1.435744 0.871644 0.941291 0.025 Uiso 1 1 calc R U . . .
C61A C 1.5533(3) 0.90584(10) 0.92797(12) 0.0307(8) Uani 1 1 d . . . . .
H61A H 1.558045 0.924817 0.955510 0.037 Uiso 1 1 calc R U . . .
C62A C 1.6186(3) 0.91012(11) 0.89704(13) 0.0371(10) Uani 1 1 d . . . . .
H62A H 1.668932 0.931753 0.903130 0.045 Uiso 1 1 calc R U . . .
C63A C 1.6107(2) 0.88264(11) 0.85677(13) 0.0348(9) Uani 1 1 d . . . . .
H63A H 1.655290 0.885665 0.835057 0.042 Uiso 1 1 calc R U . . .
C64A C 1.5379(2) 0.85067(10) 0.84809(11) 0.0249(7) Uani 1 1 d . . . . .
H64A H 1.533324 0.831968 0.820401 0.030 Uiso 1 1 calc R U . . .
C65A C 1.6595(2) 0.71228(10) 0.90115(10) 0.0203(7) Uani 1 1 d . . . . .
H65A H 1.704279 0.737260 0.905488 0.030 Uiso 1 1 calc R U . . .
H65B H 1.667732 0.694262 0.872285 0.030 Uiso 1 1 calc R U . . .
H65C H 1.675108 0.695741 0.922344 0.030 Uiso 1 1 calc R U . . .
C66A C 1.3267(2) 0.70663(9) 0.96785(9) 0.0116(5) Uani 1 1 d . . . . .
H66A H 1.273630 0.728003 0.977147 0.014 Uiso 1 1 calc R U . . .
C67A C 1.3845(2) 0.70362(9) 1.00865(9) 0.0126(6) Uani 1 1 d . . . . .
C68A C 1.4559(2) 0.73487(9) 1.02588(9) 0.0199(6) Uani 1 1 d . . . . .
H68A H 1.468498 0.757599 1.012297 0.024 Uiso 1 1 calc R U . . .
C69A C 1.5088(2) 0.73304(10) 1.06289(9) 0.0227(7) Uani 1 1 d . . . . .
H69A H 1.557161 0.754645 1.074302 0.027 Uiso 1 1 calc R U . . .
C70A C 1.4923(2) 0.70039(10) 1.08317(9) 0.0223(7) Uani 1 1 d . . . . .
H70A H 1.529065 0.699215 1.108263 0.027 Uiso 1 1 calc R U . . .
C71A C 1.4217(2) 0.66956(10) 1.06656(10) 0.0249(7) Uani 1 1 d . . . . .
H71A H 1.408664 0.647131 1.080502 0.030 Uiso 1 1 calc R U . . .
C72A C 1.3689(2) 0.67101(10) 1.02932(9) 0.0210(6) Uani 1 1 d . . . . .
H72A H 1.321297 0.649105 1.017914 0.025 Uiso 1 1 calc R U . . .
C73A C 1.2744(2) 0.66426(9) 0.94689(9) 0.0127(6) Uani 1 1 d . . . . .
C74A C 1.3220(2) 0.63173(9) 0.91810(9) 0.0197(6) Uani 1 1 d . . . . .
H74A H 1.387795 0.636334 0.910047 0.024 Uiso 1 1 calc R U . . .
C75A C 1.2744(2) 0.59266(10) 0.90102(10) 0.0235(7) Uani 1 1 d . . . . .
H75A H 1.307441 0.570957 0.881119 0.028 Uiso 1 1 calc R U . . .
C76A C 1.1793(2) 0.58533(10) 0.91293(10) 0.0231(7) Uani 1 1 d . . . . .
H76A H 1.147363 0.558374 0.901846 0.028 Uiso 1 1 calc R U . . .
C77A C 1.1308(2) 0.61732(10) 0.94096(10) 0.0249(7) Uani 1 1 d . . . . .
H77A H 1.064997 0.612621 0.948967 0.030 Uiso 1 1 calc R U . . .
C78A C 1.1782(2) 0.65621(9) 0.95740(9) 0.0184(6) Uani 1 1 d . . . . .
H78A H 1.143765 0.678100 0.976492 0.022 Uiso 1 1 calc R U . . .
C79A C 1.2783(2) 0.93103(9) 0.95265(9) 0.0169(6) Uani 1 1 d . . . . .
C80A C 1.3760(3) 0.99824(10) 0.96938(12) 0.0345(9) Uani 1 1 d . . . . .
H80A H 1.367468 0.995974 0.998989 0.052 Uiso 1 1 calc R U . . .
H80B H 1.353158 1.026191 0.966349 0.052 Uiso 1 1 calc R U . . .
H80C H 1.446176 0.995332 0.962167 0.052 Uiso 1 1 calc R U . . .
C81A C 1.3149(3) 0.96718(11) 0.89580(11) 0.0314(8) Uani 1 1 d . . . . .
H81A H 1.248971 0.958424 0.883457 0.047 Uiso 1 1 calc R U . . .
H81B H 1.364498 0.948344 0.879629 0.047 Uiso 1 1 calc R U . . .
H81C H 1.329003 0.996814 0.894388 0.047 Uiso 1 1 calc R U . . .
C82A C 1.0753(3) 0.88778(12) 1.06092(14) 0.0460(11) Uani 1 1 d . . . . .
H82A H 1.033144 0.881100 1.083100 0.069 Uiso 1 1 calc R U . . .
H82B H 1.033946 0.891456 1.036792 0.069 Uiso 1 1 calc R U . . .
H82C H 1.113127 0.914285 1.072764 0.069 Uiso 1 1 calc R U . . .
C83A C 1.2031(2) 0.84546(12) 1.08010(10) 0.0294(8) Uani 1 1 d . . . . .
H83A H 1.161937 0.836985 1.102059 0.035 Uiso 1 1 calc R U . . .
H83B H 1.241930 0.871552 1.093887 0.035 Uiso 1 1 calc R U . . .
C84A C 1.2707(2) 0.81002(11) 1.06054(11) 0.0269(7) Uani 1 1 d . . . . .
H84A H 1.314587 0.803605 1.083071 0.032 Uiso 1 1 calc R U . . .
H84B H 1.231063 0.783854 1.047749 0.032 Uiso 1 1 calc R U . . .
C85A C 1.4163(2) 0.84637(10) 1.04551(11) 0.0263(7) Uani 1 1 d . . . . .
H85A H 1.458338 0.829457 1.060112 0.039 Uiso 1 1 calc R U . . .
H85B H 1.396666 0.872526 1.065969 0.039 Uiso 1 1 calc R U . . .
H85C H 1.453038 0.854014 1.022252 0.039 Uiso 1 1 calc R U . . .
Yb1B Yb 0.68130(2) 0.48846(2) 0.83526(2) 0.00866(3) Uani 1 1 d . . . . .
S1B S 0.80936(5) 0.51551(2) 0.90507(2) 0.01466(14) Uani 1 1 d . . . . .
S2B S 0.65711(5) 0.44688(2) 0.89781(2) 0.01547(14) Uani 1 1 d . . . . .
O1B O 0.61107(14) 0.55613(6) 0.86272(6) 0.0154(4) Uani 1 1 d . . . . .
O2B O 0.77195(14) 0.54275(6) 0.81330(6) 0.0159(4) Uani 1 1 d . . . . .
N1B N 0.54428(16) 0.46553(7) 0.79670(7) 0.0087(4) Uani 1 1 d . . . . .
N2B N 0.74607(15) 0.43941(7) 0.78420(7) 0.0101(5) Uani 1 1 d . . . . .
N3B N 0.80829(18) 0.45816(8) 0.95298(7) 0.0153(5) Uani 1 1 d . . . . .
C1B C 0.56964(19) 0.42776(8) 0.76673(8) 0.0091(5) Uani 1 1 d . . . . .
C2B C 0.66736(18) 0.41503(8) 0.76100(8) 0.0091(5) Uani 1 1 d . . . . .
C3B C 0.67017(19) 0.37408(9) 0.72892(9) 0.0133(6) Uani 1 1 d . . . . .
C4B C 0.57024(18) 0.36399(8) 0.71514(8) 0.0105(5) Uani 1 1 d . . . . .
C5B C 0.50526(19) 0.39574(8) 0.73747(9) 0.0104(5) Uani 1 1 d . . . . .
C6B C 0.4061(2) 0.39038(9) 0.72718(9) 0.0138(6) Uani 1 1 d . . . . .
H6BA H 0.359966 0.410812 0.741084 0.017 Uiso 1 1 calc R U . . .
C7B C 0.3737(2) 0.35377(10) 0.69540(9) 0.0179(6) Uani 1 1 d . . . . .
H7BA H 0.304909 0.350047 0.688810 0.021 Uiso 1 1 calc R U . . .
C8B C 0.4369(2) 0.32375(9) 0.67395(9) 0.0169(6) Uani 1 1 d . . . . .
H8BA H 0.412159 0.299820 0.652872 0.020 Uiso 1 1 calc R U . . .
C9B C 0.54065(19) 0.32860(9) 0.68345(9) 0.0149(6) Uani 1 1 d . . . . .
C10B C 0.6163(2) 0.30068(9) 0.66400(10) 0.0194(6) Uani 1 1 d . . . . .
H10B H 0.600011 0.275918 0.642124 0.023 Uiso 1 1 calc R U . . .
C11B C 0.7123(2) 0.30973(9) 0.67699(10) 0.0220(7) Uani 1 1 d . . . . .
H11B H 0.762005 0.290790 0.663716 0.026 Uiso 1 1 calc R U . . .
C12B C 0.7412(2) 0.34628(9) 0.70955(9) 0.0167(6) Uani 1 1 d . . . . .
H12B H 0.808900 0.351422 0.717819 0.020 Uiso 1 1 calc R U . . .
C13B C 0.44033(19) 0.47428(8) 0.80013(8) 0.0093(5) Uani 1 1 d . . . . .
C14B C 0.3960(2) 0.50020(8) 0.77509(8) 0.0111(5) Uani 1 1 d . . . . .
C15B C 0.2951(2) 0.50914(9) 0.77934(9) 0.0142(6) Uani 1 1 d . . . . .
H15B H 0.266537 0.526919 0.762783 0.017 Uiso 1 1 calc R U . . .
C16B C 0.2359(2) 0.49323(9) 0.80649(9) 0.0133(6) Uani 1 1 d . . . . .
C17B C 0.27890(19) 0.46684(9) 0.83030(9) 0.0137(6) Uani 1 1 d . . . . .
H17B H 0.238606 0.454694 0.848502 0.016 Uiso 1 1 calc R U . . .
C18B C 0.38003(19) 0.45784(8) 0.82801(8) 0.0108(5) Uani 1 1 d . . . . .
C19B C 0.4541(2) 0.51770(9) 0.74276(9) 0.0129(6) Uani 1 1 d . . . . .
H19B H 0.517458 0.501697 0.738210 0.015 Uiso 1 1 calc R U . . .
C20B C 0.3980(2) 0.50795(9) 0.69935(9) 0.0156(6) Uani 1 1 d . . . . .
C21B C 0.4196(3) 0.47116(10) 0.66835(10) 0.0256(7) Uani 1 1 d . . . . .
H21B H 0.470421 0.452884 0.673723 0.031 Uiso 1 1 calc R U . . .
C22B C 0.3673(3) 0.46097(11) 0.62951(11) 0.0337(9) Uani 1 1 d . . . . .
H22B H 0.384213 0.436317 0.608221 0.040 Uiso 1 1 calc R U . . .
C23B C 0.2915(3) 0.48627(11) 0.62172(10) 0.0304(8) Uani 1 1 d . . . . .
H23B H 0.254755 0.478638 0.595517 0.037 Uiso 1 1 calc R U . . .
C24B C 0.2688(2) 0.52271(11) 0.65202(11) 0.0272(8) Uani 1 1 d . . . . .
H24B H 0.216455 0.540334 0.646789 0.033 Uiso 1 1 calc R U . . .
C25B C 0.3231(2) 0.53367(10) 0.69051(9) 0.0202(6) Uani 1 1 d . . . . .
H25B H 0.308363 0.559262 0.710983 0.024 Uiso 1 1 calc R U . . .
C26B C 0.4817(2) 0.56514(9) 0.75781(9) 0.0132(6) Uani 1 1 d . . . . .
C27B C 0.5374(2) 0.58478(10) 0.73135(9) 0.0176(6) Uani 1 1 d . . . . .
H27B H 0.554726 0.568623 0.703777 0.021 Uiso 1 1 calc R U . . .
C28B C 0.5682(2) 0.62723(10) 0.74431(9) 0.0195(6) Uani 1 1 d . . . . .
H28B H 0.606801 0.639706 0.725826 0.023 Uiso 1 1 calc R U . . .
C29B C 0.5426(2) 0.65165(10) 0.78432(10) 0.0197(6) Uani 1 1 d . . . . .
H29B H 0.563742 0.680764 0.793379 0.024 Uiso 1 1 calc R U . . .
C30B C 0.4862(2) 0.63303(10) 0.81066(10) 0.0175(6) Uani 1 1 d . . . . .
H30B H 0.467957 0.649590 0.837921 0.021 Uiso 1 1 calc R U . . .
C31B C 0.4557(2) 0.59030(9) 0.79786(9) 0.0150(6) Uani 1 1 d . . . . .
H31B H 0.416841 0.578048 0.816444 0.018 Uiso 1 1 calc R U . . .
C32B C 0.1264(2) 0.50306(9) 0.80925(10) 0.0183(6) Uani 1 1 d . . . . .
H32D H 0.104068 0.504291 0.838368 0.028 Uiso 1 1 calc R U . . .
H32E H 0.089151 0.480530 0.788953 0.028 Uiso 1 1 calc R U . . .
H32F H 0.115333 0.530706 0.802217 0.028 Uiso 1 1 calc R U . . .
C33B C 0.4221(2) 0.42893(9) 0.85518(9) 0.0127(6) Uani 1 1 d . . . . .
H33B H 0.495698 0.431440 0.853468 0.015 Uiso 1 1 calc R U . . .
C34B C 0.39874(19) 0.44317(9) 0.90273(9) 0.0130(6) Uani 1 1 d . . . . .
C35B C 0.3734(2) 0.48491(9) 0.92211(10) 0.0198(6) Uani 1 1 d . . . . .
H35B H 0.362097 0.504854 0.905017 0.024 Uiso 1 1 calc R U . . .
C36B C 0.3643(3) 0.49785(11) 0.96654(10) 0.0291(8) Uani 1 1 d . . . . .
H36B H 0.346535 0.526462 0.979240 0.035 Uiso 1 1 calc R U . . .
C37B C 0.3809(2) 0.46972(11) 0.99217(10) 0.0254(7) Uani 1 1 d . . . . .
H37B H 0.376138 0.478907 1.022397 0.030 Uiso 1 1 calc R U . . .
C38B C 0.4045(2) 0.42781(10) 0.97315(10) 0.0227(7) Uani 1 1 d . . . . .
H38B H 0.415224 0.407897 0.990341 0.027 Uiso 1 1 calc R U . . .
C39B C 0.4126(2) 0.41483(10) 0.92879(9) 0.0181(6) Uani 1 1 d . . . . .
H39B H 0.428007 0.385906 0.916115 0.022 Uiso 1 1 calc R U . . .
C40B C 0.3964(2) 0.38195(9) 0.83650(8) 0.0141(6) Uani 1 1 d . . . . .
C41B C 0.4697(2) 0.35398(9) 0.81710(9) 0.0173(6) Uani 1 1 d . . . . .
H41B H 0.535468 0.364496 0.816208 0.021 Uiso 1 1 calc R U . . .
C42B C 0.4478(3) 0.31137(10) 0.79923(10) 0.0249(7) Uani 1 1 d . . . . .
H42B H 0.498191 0.292932 0.785713 0.030 Uiso 1 1 calc R U . . .
C43B C 0.3537(3) 0.29560(10) 0.80096(10) 0.0284(8) Uani 1 1 d . . . . .
H43B H 0.338989 0.266250 0.788592 0.034 Uiso 1 1 calc R U . . .
C44B C 0.2801(3) 0.32222(10) 0.82063(10) 0.0268(7) Uani 1 1 d . . . . .
H44B H 0.215014 0.311141 0.822021 0.032 Uiso 1 1 calc R U . . .
C45B C 0.3015(2) 0.36519(10) 0.83834(9) 0.0201(6) Uani 1 1 d . . . . .
H45B H 0.250748 0.383382 0.851875 0.024 Uiso 1 1 calc R U . . .
C46B C 0.84253(18) 0.42805(8) 0.76833(8) 0.0087(5) Uani 1 1 d . . . . .
C47B C 0.90666(19) 0.40559(8) 0.78999(8) 0.0103(5) Uani 1 1 d . . . . .
C48B C 1.00003(19) 0.39423(9) 0.77356(9) 0.0123(6) Uani 1 1 d . . . . .
H48B H 1.044151 0.380567 0.789163 0.015 Uiso 1 1 calc R U . . .
C49B C 1.0304(2) 0.40230(9) 0.73509(9) 0.0127(6) Uani 1 1 d . . . . .
C50B C 0.9664(2) 0.42422(9) 0.71393(9) 0.0133(6) Uani 1 1 d . . . . .
H50B H 0.985288 0.429305 0.687190 0.016 Uiso 1 1 calc R U . . .
C51B C 0.87555(19) 0.43896(9) 0.73062(8) 0.0107(5) Uani 1 1 d . . . . .
C52B C 0.87385(19) 0.39116(9) 0.82957(9) 0.0129(5) Uani 1 1 d . . . . .
H52B H 0.819655 0.410606 0.842499 0.015 Uiso 1 1 calc R U . . .
C53B C 0.8297(2) 0.34588(9) 0.81824(9) 0.0144(6) Uani 1 1 d . . . . .
C54B C 0.8732(2) 0.31245(10) 0.78879(10) 0.0212(7) Uani 1 1 d . . . . .
H54B H 0.930467 0.318087 0.774076 0.025 Uiso 1 1 calc R U . . .
C55B C 0.8339(2) 0.27103(10) 0.78072(11) 0.0240(7) Uani 1 1 d . . . . .
H55B H 0.864850 0.248568 0.760864 0.029 Uiso 1 1 calc R U . . .
C56B C 0.7498(2) 0.26240(10) 0.80155(10) 0.0226(7) Uani 1 1 d . . . . .
H56B H 0.722811 0.234120 0.795867 0.027 Uiso 1 1 calc R U . . .
C57B C 0.7056(2) 0.29487(10) 0.83042(10) 0.0240(7) Uani 1 1 d . . . . .
H57B H 0.647903 0.289096 0.844748 0.029 Uiso 1 1 calc R U . . .
C58B C 0.7455(2) 0.33629(10) 0.83870(9) 0.0203(6) Uani 1 1 d . . . . .
H58B H 0.714412 0.358490 0.858801 0.024 Uiso 1 1 calc R U . . .
C59B C 0.9571(2) 0.39681(9) 0.86345(9) 0.0143(6) Uani 1 1 d . . . . .
C60B C 1.0060(2) 0.43609(9) 0.87599(9) 0.0172(6) Uani 1 1 d . . . . .
H60B H 0.986486 0.458977 0.863796 0.021 Uiso 1 1 calc R U . . .
C61B C 1.0829(2) 0.44261(10) 0.90605(9) 0.0207(7) Uani 1 1 d . . . . .
H61B H 1.116366 0.469611 0.913682 0.025 Uiso 1 1 calc R U . . .
C62B C 1.1110(2) 0.41020(11) 0.92491(10) 0.0264(7) Uani 1 1 d . . . . .
H62B H 1.163461 0.414686 0.945557 0.032 Uiso 1 1 calc R U . . .
C63B C 1.0623(3) 0.37148(12) 0.91346(12) 0.0373(9) Uani 1 1 d . . . . .
H63B H 1.081007 0.349071 0.926491 0.045 Uiso 1 1 calc R U . . .
C64B C 0.9853(2) 0.36433(10) 0.88292(11) 0.0276(8) Uani 1 1 d . . . . .
H64B H 0.952235 0.337240 0.875431 0.033 Uiso 1 1 calc R U . . .
C65B C 1.1315(2) 0.38887(10) 0.71766(9) 0.0172(6) Uani 1 1 d . . . . .
H65D H 1.173914 0.383295 0.740665 0.026 Uiso 1 1 calc R U . . .
H65E H 1.161313 0.411833 0.706371 0.026 Uiso 1 1 calc R U . . .
H65F H 1.124738 0.362794 0.694664 0.026 Uiso 1 1 calc R U . . .
C66B C 0.8118(2) 0.46675(9) 0.70843(9) 0.0124(6) Uani 1 1 d . . . . .
H66B H 0.749730 0.472581 0.725187 0.015 Uiso 1 1 calc R U . . .
C67B C 0.7801(2) 0.44400(9) 0.66269(9) 0.0166(6) Uani 1 1 d . . . . .
C68B C 0.6863(3) 0.42591(12) 0.65506(11) 0.0360(9) Uani 1 1 d . . . . .
H68B H 0.642585 0.427597 0.678246 0.043 Uiso 1 1 calc R U . . .
C69B C 0.6551(3) 0.40532(13) 0.61400(13) 0.0514(12) Uani 1 1 d . . . . .
H69B H 0.590372 0.393008 0.609150 0.062 Uiso 1 1 calc R U . . .
C70B C 0.7182(3) 0.40275(12) 0.58019(12) 0.0461(11) Uani 1 1 d . . . . .
H70B H 0.697960 0.387782 0.552153 0.055 Uiso 1 1 calc R U . . .
C71B C 0.8106(3) 0.42200(13) 0.58728(11) 0.0393(10) Uani 1 1 d . . . . .
H71B H 0.853295 0.421170 0.563898 0.047 Uiso 1 1 calc R U . . .
C72B C 0.8417(2) 0.44259(11) 0.62846(9) 0.0250(7) Uani 1 1 d . . . . .
H72B H 0.905599 0.455762 0.633134 0.030 Uiso 1 1 calc R U . . .
C73B C 0.8582(2) 0.51042(9) 0.70827(9) 0.0154(6) Uani 1 1 d . . . . .
C74B C 0.7927(2) 0.54300(10) 0.70590(10) 0.0249(7) Uani 1 1 d . . . . .
H74B H 0.723439 0.537586 0.706148 0.030 Uiso 1 1 calc R U . . .
C75B C 0.8270(3) 0.58308(11) 0.70319(12) 0.0347(9) Uani 1 1 d . . . . .
H75B H 0.780954 0.604922 0.702232 0.042 Uiso 1 1 calc R U . . .
C76B C 0.9264(3) 0.59172(11) 0.70188(11) 0.0327(8) Uani 1 1 d . . . . .
H76B H 0.949385 0.618861 0.698702 0.039 Uiso 1 1 calc R U . . .
C77B C 0.9926(3) 0.56026(10) 0.70525(10) 0.0275(7) Uani 1 1 d . . . . .
H77B H 1.061725 0.565948 0.705281 0.033 Uiso 1 1 calc R U . . .
C78B C 0.9575(2) 0.51990(10) 0.70863(10) 0.0223(7) Uani 1 1 d . . . . .
H78B H 1.003641 0.498603 0.711230 0.027 Uiso 1 1 calc R U . . .
C79B C 0.7638(2) 0.47214(9) 0.92207(8) 0.0127(6) Uani 1 1 d . . . . .
C80B C 0.7786(3) 0.41808(10) 0.96382(10) 0.0252(7) Uani 1 1 d . . . . .
H80D H 0.707943 0.412473 0.957299 0.038 Uiso 1 1 calc R U . . .
H80E H 0.791161 0.420436 0.994401 0.038 Uiso 1 1 calc R U . . .
H80F H 0.816874 0.394489 0.947026 0.038 Uiso 1 1 calc R U . . .
C81B C 0.8937(2) 0.48048(11) 0.97746(10) 0.0259(7) Uani 1 1 d . . . . .
H81D H 0.907156 0.507187 0.968687 0.039 Uiso 1 1 calc R U . . .
H81E H 0.951649 0.462172 0.971994 0.039 Uiso 1 1 calc R U . . .
H81F H 0.879258 0.487011 1.008083 0.039 Uiso 1 1 calc R U . . .
C82B C 0.5560(3) 0.56209(12) 0.90151(11) 0.0324(9) Uani 1 1 d . . . . .
H82D H 0.511619 0.586307 0.903589 0.049 Uiso 1 1 calc R U . . .
H82E H 0.601923 0.567963 0.926175 0.049 Uiso 1 1 calc R U . . .
H82F H 0.517001 0.536084 0.901229 0.049 Uiso 1 1 calc R U . . .
C83B C 0.6724(2) 0.59274(9) 0.86162(10) 0.0199(7) Uani 1 1 d . . . . .
H83C H 0.722959 0.597642 0.884944 0.024 Uiso 1 1 calc R U . . .
H83D H 0.631832 0.618701 0.865110 0.024 Uiso 1 1 calc R U . . .
C84B C 0.7205(2) 0.58311(9) 0.81919(10) 0.0211(7) Uani 1 1 d . . . . .
H84C H 0.669825 0.581110 0.796196 0.025 Uiso 1 1 calc R U . . .
H84D H 0.767993 0.606404 0.817664 0.025 Uiso 1 1 calc R U . . .
C85B C 0.8784(2) 0.54734(10) 0.81593(9) 0.0178(6) Uani 1 1 d . . . . .
H85D H 0.901079 0.562025 0.794240 0.027 Uiso 1 1 calc R U . . .
H85E H 0.907930 0.518962 0.810888 0.027 Uiso 1 1 calc R U . . .
H85F H 0.898376 0.564166 0.844450 0.027 Uiso 1 1 calc R U . . .
Yb1C Yb 0.80249(2) 0.66564(2) 0.51617(2) 0.00968(3) Uani 1 1 d . . . . .
S1C S 0.68430(6) 0.59242(2) 0.49046(2) 0.01848(16) Uani 1 1 d . . . . .
S2C S 0.82903(6) 0.60707(2) 0.56236(3) 0.02023(16) Uani 1 1 d . . . . .
O1C O 0.88017(15) 0.63987(7) 0.44957(6) 0.0182(5) Uani 1 1 d . . . . .
O2C O 0.71298(15) 0.68421(6) 0.45947(6) 0.0195(5) Uani 1 1 d . . . . .
N1C N 0.93950(16) 0.70225(7) 0.54093(7) 0.0093(5) Uani 1 1 d . . . . .
N2C N 0.73827(16) 0.72103(7) 0.56127(7) 0.0092(5) Uani 1 1 d . . . . .
N3C N 0.69117(18) 0.54586(8) 0.54938(8) 0.0186(5) Uani 1 1 d . . . . .
C1C C 0.91404(19) 0.73380(9) 0.57736(8) 0.0086(5) Uani 1 1 d . . . . .
C2C C 0.81625(19) 0.74208(8) 0.58774(8) 0.0086(5) Uani 1 1 d . . . . .
C3C C 0.81211(19) 0.77442(8) 0.62838(9) 0.0103(5) Uani 1 1 d . . . . .
C4C C 0.9124(2) 0.78722(9) 0.63957(9) 0.0115(5) Uani 1 1 d . . . . .
C5C C 0.97765(19) 0.76332(9) 0.60918(9) 0.0097(5) Uani 1 1 d . . . . .
C6C C 1.0774(2) 0.77337(9) 0.61515(9) 0.0143(6) Uani 1 1 d . . . . .
H6CA H 1.124141 0.758628 0.595515 0.017 Uiso 1 1 calc R U . . .
C7C C 1.1089(2) 0.80594(10) 0.65092(9) 0.0182(6) Uani 1 1 d . . . . .
H7CA H 1.177631 0.812412 0.654931 0.022 Uiso 1 1 calc R U . . .
C8C C 1.0451(2) 0.82845(10) 0.67990(9) 0.0175(6) Uani 1 1 d . . . . .
H8CA H 1.069493 0.850113 0.703415 0.021 Uiso 1 1 calc R U . . .
C9C C 0.9414(2) 0.81926(9) 0.67466(9) 0.0139(6) Uani 1 1 d . . . . .
C10C C 0.8644(2) 0.83967(10) 0.70169(9) 0.0181(6) Uani 1 1 d . . . . .
H10C H 0.880025 0.862198 0.725986 0.022 Uiso 1 1 calc R U . . .
C11C C 0.7679(2) 0.82656(9) 0.69238(9) 0.0163(6) Uani 1 1 d . . . . .
H11C H 0.717965 0.839551 0.711370 0.020 Uiso 1 1 calc R U . . .
C12C C 0.7396(2) 0.79458(9) 0.65577(8) 0.0124(6) Uani 1 1 d . . . . .
H12C H 0.671786 0.786922 0.649915 0.015 Uiso 1 1 calc R U . . .
C13C C 1.0425(2) 0.70086(9) 0.53151(8) 0.0104(6) Uani 1 1 d . . . . .
C14C C 1.0807(2) 0.72524(9) 0.50458(9) 0.0118(6) Uani 1 1 d . . . . .
C15C C 1.1814(2) 0.72479(9) 0.49621(9) 0.0147(6) Uani 1 1 d . . . . .
H15C H 1.205947 0.741414 0.477648 0.018 Uiso 1 1 calc R U . . .
C16C C 1.2470(2) 0.70096(9) 0.51400(9) 0.0144(6) Uani 1 1 d . . . . .
C17C C 1.2095(2) 0.67685(9) 0.54072(9) 0.0144(6) Uani 1 1 d . . . . .
H17C H 1.253920 0.660659 0.553517 0.017 Uiso 1 1 calc R U . . .
C18C C 1.1087(2) 0.67538(9) 0.54963(8) 0.0118(5) Uani 1 1 d . . . . .
C19C C 1.0145(2) 0.75167(9) 0.48255(8) 0.0121(6) Uani 1 1 d . . . . .
H19C H 0.945070 0.746279 0.490534 0.014 Uiso 1 1 calc R U . . .
C20C C 1.0359(2) 0.79959(9) 0.49998(9) 0.0139(6) Uani 1 1 d . . . . .
C21C C 0.9799(2) 0.82252(9) 0.53363(9) 0.0189(6) Uani 1 1 d . . . . .
H21C H 0.926639 0.808522 0.544109 0.023 Uiso 1 1 calc R U . . .
C22C C 1.0006(3) 0.86533(10) 0.55198(10) 0.0267(7) Uani 1 1 d . . . . .
H22C H 0.961427 0.880508 0.574685 0.032 Uiso 1 1 calc R U . . .
C23C C 1.0783(2) 0.88595(10) 0.53725(10) 0.0285(8) Uani 1 1 d . . . . .
H23C H 1.092973 0.915251 0.549900 0.034 Uiso 1 1 calc R U . . .
C24C C 1.1344(2) 0.86377(11) 0.50408(10) 0.0267(7) Uani 1 1 d . . . . .
H24C H 1.188189 0.877780 0.494011 0.032 Uiso 1 1 calc R U . . .
C25C C 1.1127(2) 0.82120(10) 0.48543(9) 0.0209(6) Uani 1 1 d . . . . .
H25C H 1.151033 0.806475 0.462212 0.025 Uiso 1 1 calc R U . . .
C26C C 1.0186(2) 0.73687(9) 0.43353(9) 0.0144(6) Uani 1 1 d . . . . .
C27C C 0.9827(2) 0.76256(10) 0.40769(9) 0.0186(6) Uani 1 1 d . . . . .
H27C H 0.959868 0.790365 0.420561 0.022 Uiso 1 1 calc R U . . .
C28C C 0.9797(2) 0.74839(10) 0.36339(9) 0.0206(7) Uani 1 1 d . . . . .
H28C H 0.954426 0.766343 0.346259 0.025 Uiso 1 1 calc R U . . .
C29C C 1.0134(2) 0.70837(10) 0.34436(10) 0.0231(7) Uani 1 1 d . . . . .
H29C H 1.011302 0.698632 0.314059 0.028 Uiso 1 1 calc R U . . .
C30C C 1.0502(2) 0.68227(10) 0.36932(10) 0.0197(7) Uani 1 1 d . . . . .
H30C H 1.074246 0.654723 0.356256 0.024 Uiso 1 1 calc R U . . .
C31C C 1.0519(2) 0.69655(10) 0.41347(9) 0.0154(6) Uani 1 1 d . . . . .
H31C H 1.076446 0.678317 0.430461 0.019 Uiso 1 1 calc R U . . .
C32C C 1.3553(2) 0.70046(10) 0.50221(10) 0.0217(7) Uani 1 1 d . . . . .
H32G H 1.391925 0.682893 0.518079 0.033 Uiso 1 1 calc R U . . .
H32H H 1.382480 0.729771 0.509514 0.033 Uiso 1 1 calc R U . . .
H32I H 1.361442 0.688379 0.471400 0.033 Uiso 1 1 calc R U . . .
C33C C 1.0708(2) 0.64724(9) 0.57814(9) 0.0147(6) Uani 1 1 d . . . . .
H33C H 0.997327 0.650449 0.578661 0.018 Uiso 1 1 calc R U . . .
C34C C 1.0886(2) 0.59895(9) 0.56138(9) 0.0144(6) Uani 1 1 d . . . . .
C35C C 1.1335(2) 0.58139(10) 0.52261(9) 0.0194(6) Uani 1 1 d . . . . .
H35C H 1.156795 0.599816 0.505583 0.023 Uiso 1 1 calc R U . . .
C36C C 1.1447(2) 0.53753(10) 0.50840(11) 0.0263(7) Uani 1 1 d . . . . .
H36C H 1.175937 0.526294 0.481936 0.032 Uiso 1 1 calc R U . . .
C37C C 1.1112(2) 0.51029(10) 0.53227(11) 0.0286(8) Uani 1 1 d . . . . .
H37C H 1.118793 0.480248 0.522400 0.034 Uiso 1 1 calc R U . . .
C38C C 1.0662(2) 0.52681(10) 0.57076(11) 0.0274(7) Uani 1 1 d . . . . .
H38C H 1.042487 0.508059 0.587384 0.033 Uiso 1 1 calc R U . . .
C39C C 1.0554(2) 0.57070(10) 0.58527(10) 0.0213(7) Uani 1 1 d . . . . .
H39C H 1.024917 0.581684 0.611955 0.026 Uiso 1 1 calc R U . . .
C40C C 1.1065(2) 0.66149(9) 0.62479(9) 0.0180(6) Uani 1 1 d . . . . .
C41C C 1.1986(2) 0.64964(11) 0.63767(10) 0.0279(8) Uani 1 1 d . . . . .
H41C H 1.241729 0.633863 0.616945 0.033 Uiso 1 1 calc R U . . .
C42C C 1.2281(3) 0.66073(12) 0.68077(11) 0.0384(9) Uani 1 1 d . . . . .
H42C H 1.290945 0.652495 0.689390 0.046 Uiso 1 1 calc R U . . .
C43C C 1.1652(3) 0.68373(12) 0.71067(11) 0.0400(10) Uani 1 1 d . . . . .
H43C H 1.184878 0.691216 0.740017 0.048 Uiso 1 1 calc R U . . .
C44C C 1.0741(3) 0.69598(11) 0.69849(10) 0.0347(9) Uani 1 1 d . . . . .
H44C H 1.031390 0.711972 0.719283 0.042 Uiso 1 1 calc R U . . .
C45C C 1.0450(3) 0.68476(10) 0.65543(10) 0.0258(7) Uani 1 1 d . . . . .
H45C H 0.982113 0.693191 0.647021 0.031 Uiso 1 1 calc R U . . .
C46C C 0.6422(2) 0.73810(9) 0.57147(8) 0.0107(6) Uani 1 1 d . . . . .
C47C C 0.61345(19) 0.77663(9) 0.56128(8) 0.0103(5) Uani 1 1 d . . . . .
C48C C 0.5206(2) 0.79329(9) 0.57424(9) 0.0115(5) Uani 1 1 d . . . . .
H48C H 0.502951 0.820069 0.568851 0.014 Uiso 1 1 calc R U . . .
C49C C 0.4538(2) 0.77215(9) 0.59462(9) 0.0139(6) Uani 1 1 d . . . . .
C50C C 0.4819(2) 0.73384(9) 0.60323(9) 0.0133(6) Uani 1 1 d . . . . .
H50C H 0.436159 0.718497 0.616408 0.016 Uiso 1 1 calc R U . . .
C51C C 0.5755(2) 0.71700(9) 0.59314(9) 0.0124(6) Uani 1 1 d . . . . .
C52C C 0.68013(19) 0.80003(8) 0.53658(9) 0.0107(5) Uani 1 1 d . . . . .
H52C H 0.748349 0.788999 0.538699 0.013 Uiso 1 1 calc R U . . .
C53C C 0.6857(2) 0.84842(9) 0.55585(9) 0.0125(6) Uani 1 1 d . . . . .
C54C C 0.6278(2) 0.87740(9) 0.54084(9) 0.0181(6) Uani 1 1 d . . . . .
H54C H 0.583346 0.867211 0.517334 0.022 Uiso 1 1 calc R U . . .
C55C C 0.6338(2) 0.92101(10) 0.55966(10) 0.0226(7) Uani 1 1 d . . . . .
H55C H 0.594139 0.940324 0.548737 0.027 Uiso 1 1 calc R U . . .
C56C C 0.6973(2) 0.93649(10) 0.59423(10) 0.0247(7) Uani 1 1 d . . . . .
H56C H 0.701647 0.966293 0.607095 0.030 Uiso 1 1 calc R U . . .
C57C C 0.7541(2) 0.90801(10) 0.60966(10) 0.0241(7) Uani 1 1 d . . . . .
H57C H 0.797197 0.918291 0.633604 0.029 Uiso 1 1 calc R U . . .
C58C C 0.7491(2) 0.86459(9) 0.59073(9) 0.0186(6) Uani 1 1 d . . . . .
H58C H 0.789552 0.845520 0.601650 0.022 Uiso 1 1 calc R U . . .
C59C C 0.6533(2) 0.79150(9) 0.48879(9) 0.0133(6) Uani 1 1 d . . . . .
C60C C 0.5558(2) 0.78663(9) 0.47346(10) 0.0179(6) Uani 1 1 d . . . . .
H60C H 0.503548 0.785043 0.492515 0.022 Uiso 1 1 calc R U . . .
C61C C 0.5345(2) 0.78409(9) 0.43062(10) 0.0234(7) Uani 1 1 d . . . . .
H61C H 0.467636 0.781229 0.420635 0.028 Uiso 1 1 calc R U . . .
C62C C 0.6094(3) 0.78568(10) 0.40228(10) 0.0247(7) Uani 1 1 d . . . . .
H62C H 0.594288 0.784348 0.373038 0.030 Uiso 1 1 calc R U . . .
C63C C 0.7066(3) 0.78923(10) 0.41676(10) 0.0244(7) Uani 1 1 d . . . . .
H63C H 0.758766 0.789663 0.397388 0.029 Uiso 1 1 calc R U . . .
C64C C 0.7278(2) 0.79216(9) 0.45995(9) 0.0185(6) Uani 1 1 d . . . . .
H64C H 0.794726 0.794666 0.469756 0.022 Uiso 1 1 calc R U . . .
C65C C 0.3523(2) 0.79031(10) 0.60637(10) 0.0204(7) Uani 1 1 d . . . . .
H65G H 0.359526 0.819945 0.623130 0.031 Uiso 1 1 calc R U . . .
H65H H 0.318287 0.773065 0.623368 0.031 Uiso 1 1 calc R U . . .
H65I H 0.313599 0.789647 0.580198 0.031 Uiso 1 1 calc R U . . .
C66C C 0.60805(19) 0.67800(9) 0.60890(9) 0.0129(5) Uani 1 1 d . . . . .
H66C H 0.666441 0.666465 0.591414 0.015 Uiso 1 1 calc R U . . .
C67C C 0.5299(2) 0.64193(9) 0.60006(9) 0.0148(6) Uani 1 1 d . . . . .
C68C C 0.4822(2) 0.63063(9) 0.56027(9) 0.0183(6) Uani 1 1 d . . . . .
H68C H 0.497429 0.646090 0.539308 0.022 Uiso 1 1 calc R U . . .
C69C C 0.4132(2) 0.59747(10) 0.55049(10) 0.0204(7) Uani 1 1 d . . . . .
H69C H 0.380550 0.590845 0.523286 0.024 Uiso 1 1 calc R U . . .
C70C C 0.3918(3) 0.57427(11) 0.57965(11) 0.0290(8) Uani 1 1 d . . . . .
H70C H 0.343470 0.551825 0.573196 0.035 Uiso 1 1 calc R U . . .
C71C C 0.4411(3) 0.58369(13) 0.61861(12) 0.0468(11) Uani 1 1 d . . . . .
H71C H 0.428218 0.567054 0.638816 0.056 Uiso 1 1 calc R U . . .
C72C C 0.5092(3) 0.61723(12) 0.62848(11) 0.0350(9) Uani 1 1 d . . . . .
H72C H 0.542386 0.623348 0.655553 0.042 Uiso 1 1 calc R U . . .
C73C C 0.6459(2) 0.69148(9) 0.65500(9) 0.0149(6) Uani 1 1 d . . . . .
C74C C 0.7409(2) 0.68060(9) 0.66529(10) 0.0197(6) Uani 1 1 d . . . . .
H74C H 0.780023 0.663536 0.643670 0.024 Uiso 1 1 calc R U . . .
C75C C 0.7797(2) 0.69430(10) 0.70676(10) 0.0247(7) Uani 1 1 d . . . . .
H75C H 0.844899 0.686791 0.713249 0.030 Uiso 1 1 calc R U . . .
C76C C 0.7231(2) 0.71882(10) 0.73833(10) 0.0216(7) Uani 1 1 d . . . . .
H76C H 0.748954 0.727972 0.766715 0.026 Uiso 1 1 calc R U . . .
C77C C 0.6290(2) 0.73006(10) 0.72876(10) 0.0245(7) Uani 1 1 d . . . . .
H77C H 0.590373 0.747340 0.750424 0.029 Uiso 1 1 calc R U . . .
C78C C 0.5907(2) 0.71613(10) 0.68754(10) 0.0203(7) Uani 1 1 d . . . . .
H78C H 0.525237 0.723596 0.681386 0.024 Uiso 1 1 calc R U . . .
C79C C 0.7302(2) 0.57814(9) 0.53549(9) 0.0149(6) Uani 1 1 d . . . . .
C80C C 0.6093(2) 0.51905(10) 0.52687(12) 0.0287(8) Uani 1 1 d . . . . .
H80G H 0.586173 0.530551 0.502868 0.043 Uiso 1 1 calc R U . . .
H80H H 0.554946 0.518925 0.546659 0.043 Uiso 1 1 calc R U . . .
H80I H 0.632069 0.489732 0.516015 0.043 Uiso 1 1 calc R U . . .
C81C C 0.7242(3) 0.53640(11) 0.58954(11) 0.0313(8) Uani 1 1 d . . . . .
H81G H 0.796617 0.538362 0.591672 0.047 Uiso 1 1 calc R U . . .
H81H H 0.702227 0.507389 0.590273 0.047 Uiso 1 1 calc R U . . .
H81I H 0.696052 0.557087 0.613630 0.047 Uiso 1 1 calc R U . . .
C82C C 0.9400(3) 0.60275(11) 0.44417(12) 0.0331(9) Uani 1 1 d . . . . .
H82G H 0.987124 0.602502 0.421234 0.050 Uiso 1 1 calc R U . . .
H82H H 0.897731 0.576956 0.436652 0.050 Uiso 1 1 calc R U . . .
H82I H 0.976348 0.603352 0.470931 0.050 Uiso 1 1 calc R U . . .
C83C C 0.8245(2) 0.64053(11) 0.41146(9) 0.0240(7) Uani 1 1 d . . . . .
H83E H 0.777792 0.615763 0.404103 0.029 Uiso 1 1 calc R U . . .
H83F H 0.869250 0.639327 0.387129 0.029 Uiso 1 1 calc R U . . .
C84C C 0.7695(2) 0.68159(11) 0.42099(10) 0.0268(7) Uani 1 1 d . . . . .
H84E H 0.816671 0.706146 0.425192 0.032 Uiso 1 1 calc R U . . .
H84F H 0.724460 0.682621 0.396696 0.032 Uiso 1 1 calc R U . . .
C85C C 0.6082(2) 0.67839(10) 0.45222(11) 0.0258(7) Uani 1 1 d . . . . .
H85G H 0.583869 0.699660 0.437342 0.039 Uiso 1 1 calc R U . . .
H85H H 0.575204 0.681990 0.479733 0.039 Uiso 1 1 calc R U . . .
H85I H 0.594068 0.649536 0.434625 0.039 Uiso 1 1 calc R U . . .
Yb1D Yb 0.28395(2) 0.02603(2) 0.66466(2) 0.00857(2) Uani 1 1 d . . . . .
S1D S 0.20471(6) -0.00500(2) 0.58222(2) 0.02289(17) Uani 1 1 d . . . . .
S2D S 0.29272(6) 0.08140(2) 0.61311(2) 0.01636(15) Uani 1 1 d . . . . .
O1D O 0.35645(14) -0.04322(6) 0.65091(6) 0.0150(4) Uani 1 1 d . . . . .
O2D O 0.16939(14) -0.02731(6) 0.67655(6) 0.0144(4) Uani 1 1 d . . . . .
N1D N 0.42002(15) 0.04775(7) 0.70370(7) 0.0096(4) Uani 1 1 d . . . . .
N2D N 0.21901(15) 0.07025(7) 0.72046(7) 0.0079(4) Uani 1 1 d . . . . .
N3D N 0.1848(2) 0.05839(8) 0.54189(8) 0.0226(6) Uani 1 1 d . . . . .
C1D C 0.39565(18) 0.08389(8) 0.73529(8) 0.0092(5) Uani 1 1 d . . . . .
C2D C 0.29773(17) 0.09512(8) 0.74305(8) 0.0083(5) Uani 1 1 d . . . . .
C3D C 0.29453(18) 0.13594(8) 0.77610(8) 0.0087(5) Uani 1 1 d . . . . .
C4D C 0.39476(18) 0.14612(8) 0.78926(8) 0.0097(5) Uani 1 1 d . . . . .
C5D C 0.45998(18) 0.11551(8) 0.76524(8) 0.0088(5) Uani 1 1 d . . . . .
C6D C 0.55916(18) 0.12098(9) 0.77534(9) 0.0131(6) Uani 1 1 d . . . . .
H6DA H 0.605486 0.101069 0.760660 0.016 Uiso 1 1 calc R U . . .
C7D C 0.59163(19) 0.15674(9) 0.80799(9) 0.0164(6) Uani 1 1 d . . . . .
H7DA H 0.660372 0.160297 0.814700 0.020 Uiso 1 1 calc R U . . .
C8D C 0.52802(19) 0.18626(9) 0.83017(9) 0.0150(6) Uani 1 1 d . . . . .
H8DA H 0.552870 0.209995 0.851458 0.018 Uiso 1 1 calc R U . . .
C9D C 0.42432(19) 0.18131(9) 0.82124(9) 0.0124(5) Uani 1 1 d . . . . .
C10D C 0.3476(2) 0.20885(9) 0.84084(9) 0.0144(6) Uani 1 1 d . . . . .
H10D H 0.363692 0.233738 0.862604 0.017 Uiso 1 1 calc R U . . .
C11D C 0.2510(2) 0.19948(9) 0.82837(9) 0.0149(6) Uani 1 1 d . . . . .
H11D H 0.201043 0.218168 0.841875 0.018 Uiso 1 1 calc R U . . .
C12D C 0.22273(18) 0.16277(8) 0.79591(8) 0.0113(5) Uani 1 1 d . . . . .
H12D H 0.155016 0.156938 0.788069 0.014 Uiso 1 1 calc R U . . .
C13D C 0.52382(18) 0.03922(8) 0.69928(8) 0.0092(5) Uani 1 1 d . . . . .
C14D C 0.58304(19) 0.05826(8) 0.67319(8) 0.0105(5) Uani 1 1 d . . . . .
C15D C 0.6834(2) 0.04952(9) 0.66980(9) 0.0137(6) Uani 1 1 d . . . . .
H15D H 0.722215 0.062315 0.651613 0.016 Uiso 1 1 calc R U . . .
C16D C 0.72859(19) 0.02276(9) 0.69207(9) 0.0129(6) Uani 1 1 d . . . . .
C17D C 0.6695(2) 0.00410(9) 0.71805(9) 0.0143(6) Uani 1 1 d . . . . .
H17D H 0.699226 -0.014017 0.733928 0.017 Uiso 1 1 calc R U . . .
C18D C 0.5680(2) 0.01109(9) 0.72156(9) 0.0110(6) Uani 1 1 d . . . . .
C19D C 0.53893(19) 0.08967(8) 0.64894(9) 0.0110(5) Uani 1 1 d . . . . .
H19D H 0.465603 0.085067 0.648843 0.013 Uiso 1 1 calc R U . . .
C20D C 0.56752(19) 0.08136(9) 0.60197(9) 0.0131(6) Uani 1 1 d . . . . .
C21D C 0.5794(2) 0.03962(10) 0.57791(10) 0.0207(7) Uani 1 1 d . . . . .
H21D H 0.572816 0.016323 0.591236 0.025 Uiso 1 1 calc R U . . .
C22D C 0.6009(3) 0.03168(11) 0.53439(10) 0.0259(7) Uani 1 1 d . . . . .
H22D H 0.609164 0.003087 0.518404 0.031 Uiso 1 1 calc R U . . .
C23D C 0.6102(2) 0.06522(11) 0.51449(10) 0.0251(7) Uani 1 1 d . . . . .
H23D H 0.626379 0.059830 0.485061 0.030 Uiso 1 1 calc R U . . .
C24D C 0.5959(2) 0.10653(11) 0.53764(10) 0.0256(7) Uani 1 1 d . . . . .
H24D H 0.600132 0.129685 0.523997 0.031 Uiso 1 1 calc R U . . .
C25D C 0.5753(2) 0.11428(10) 0.58115(9) 0.0202(6) Uani 1 1 d . . . . .
H25D H 0.566417 0.142917 0.596875 0.024 Uiso 1 1 calc R U . . .
C26D C 0.5582(2) 0.13636(9) 0.67328(9) 0.0134(6) Uani 1 1 d . . . . .
C27D C 0.6534(2) 0.15340(9) 0.67961(10) 0.0199(6) Uani 1 1 d . . . . .
H27D H 0.707929 0.135718 0.669642 0.024 Uiso 1 1 calc R U . . .
C28D C 0.6700(2) 0.19590(10) 0.70029(11) 0.0277(7) Uani 1 1 d . . . . .
H28D H 0.735523 0.207425 0.703622 0.033 Uiso 1 1 calc R U . . .
C29D C 0.5912(3) 0.22176(10) 0.71617(10) 0.0260(7) Uani 1 1 d . . . . .
H29D H 0.602434 0.250902 0.730505 0.031 Uiso 1 1 calc R U . . .
C30D C 0.4970(2) 0.20473(10) 0.71091(9) 0.0229(7) Uani 1 1 d . . . . .
H30D H 0.442784 0.222099 0.722076 0.027 Uiso 1 1 calc R U . . .
C31D C 0.4800(2) 0.16223(9) 0.68936(9) 0.0178(6) Uani 1 1 d . . . . .
H31D H 0.414338 0.150912 0.685662 0.021 Uiso 1 1 calc R U . . .
C32D C 0.8375(2) 0.01290(9) 0.68775(10) 0.0190(6) Uani 1 1 d . . . . .
H32J H 0.859445 0.000545 0.711363 0.028 Uiso 1 1 calc R U . . .
H32K H 0.875338 0.039364 0.688659 0.028 Uiso 1 1 calc R U . . .
H32L H 0.848389 -0.007594 0.660433 0.028 Uiso 1 1 calc R U . . .
C33D C 0.50839(19) -0.01229(9) 0.74898(8) 0.0113(5) Uani 1 1 d . . . . .
H33D H 0.437764 -0.004608 0.745663 0.014 Uiso 1 1 calc R U . . .
C34D C 0.5127(2) -0.06125(9) 0.73330(9) 0.0118(6) Uani 1 1 d . . . . .
C35D C 0.5471(2) -0.08104(9) 0.69289(10) 0.0151(6) Uani 1 1 d . . . . .
H35D H 0.574605 -0.064046 0.675284 0.018 Uiso 1 1 calc R U . . .
C36D C 0.5418(2) -0.12537(10) 0.67805(10) 0.0180(6) Uani 1 1 d . . . . .
H36D H 0.565557 -0.138234 0.650418 0.022 Uiso 1 1 calc R U . . .
C37D C 0.5024(2) -0.15086(10) 0.70290(10) 0.0212(7) Uani 1 1 d . . . . .
H37D H 0.497691 -0.181067 0.692514 0.025 Uiso 1 1 calc R U . . .
C38D C 0.4697(2) -0.13122(10) 0.74365(10) 0.0211(7) Uani 1 1 d . . . . .
H38D H 0.443326 -0.148370 0.761337 0.025 Uiso 1 1 calc R U . . .
C39D C 0.4750(2) -0.08746(10) 0.75864(10) 0.0183(6) Uani 1 1 d . . . . .
H39D H 0.452794 -0.074855 0.786611 0.022 Uiso 1 1 calc R U . . .
C40D C 0.5351(2) 0.00397(9) 0.79634(9) 0.0145(6) Uani 1 1 d . . . . .
C41D C 0.6164(2) -0.01119(9) 0.81520(10) 0.0208(6) Uani 1 1 d . . . . .
H41D H 0.655764 -0.032875 0.798396 0.025 Uiso 1 1 calc R U . . .
C42D C 0.6405(3) 0.00494(11) 0.85812(11) 0.0268(8) Uani 1 1 d . . . . .
H42D H 0.696546 -0.005512 0.870378 0.032 Uiso 1 1 calc R U . . .
C43D C 0.5833(3) 0.03621(11) 0.88316(10) 0.0288(8) Uani 1 1 d . . . . .
H43D H 0.599645 0.047124 0.912600 0.035 Uiso 1 1 calc R U . . .
C44D C 0.5018(3) 0.05156(10) 0.86496(10) 0.0248(7) Uani 1 1 d . . . . .
H44D H 0.461935 0.072928 0.881966 0.030 Uiso 1 1 calc R U . . .
C45D C 0.4787(2) 0.03558(9) 0.82188(9) 0.0174(6) Uani 1 1 d . . . . .
H45D H 0.423304 0.046437 0.809581 0.021 Uiso 1 1 calc R U . . .
C46D C 0.12446(18) 0.07934(8) 0.73953(8) 0.0087(5) Uani 1 1 d . . . . .
C47D C 0.05410(19) 0.10258(8) 0.72142(8) 0.0090(5) Uani 1 1 d . . . . .
C48D C -0.03891(19) 0.10946(9) 0.73925(9) 0.0128(6) Uani 1 1 d . . . . .
H48D H -0.086885 0.123448 0.725764 0.015 Uiso 1 1 calc R U . . .
C49D C -0.0644(2) 0.09659(9) 0.77617(9) 0.0133(6) Uani 1 1 d . . . . .
C50D C 0.0075(2) 0.07591(9) 0.79501(9) 0.0124(6) Uani 1 1 d . . . . .
H50D H -0.006902 0.068253 0.821090 0.015 Uiso 1 1 calc R U . . .
C51D C 0.09965(19) 0.06611(8) 0.77688(8) 0.0091(5) Uani 1 1 d . . . . .
C52D C 0.08141(19) 0.12230(8) 0.68437(8) 0.0116(5) Uani 1 1 d . . . . .
H52D H 0.142012 0.107369 0.671536 0.014 Uiso 1 1 calc R U . . .
C53D C 0.0016(2) 0.11311(9) 0.64922(9) 0.0138(6) Uani 1 1 d . . . . .
C54D C -0.0669(2) 0.14262(10) 0.64243(9) 0.0185(6) Uani 1 1 d . . . . .
H54D H -0.064193 0.171075 0.659603 0.022 Uiso 1 1 calc R U . . .
C55D C -0.1398(2) 0.13074(11) 0.61053(10) 0.0251(7) Uani 1 1 d . . . . .
H55D H -0.185441 0.151412 0.605728 0.030 Uiso 1 1 calc R U . . .
C56D C -0.1466(2) 0.08960(11) 0.58597(10) 0.0275(8) Uani 1 1 d . . . . .
H56D H -0.198022 0.081495 0.565006 0.033 Uiso 1 1 calc R U . . .
C57D C -0.0782(3) 0.06020(11) 0.59201(10) 0.0305(8) Uani 1 1 d . . . . .
H57D H -0.081431 0.031821 0.574675 0.037 Uiso 1 1 calc R U . . .
C58D C -0.0045(2) 0.07185(10) 0.62338(9) 0.0213(7) Uani 1 1 d . . . . .
H58D H 0.042484 0.051287 0.627209 0.026 Uiso 1 1 calc R U . . .
C59D C 0.1105(2) 0.17002(9) 0.70002(9) 0.0129(6) Uani 1 1 d . . . . .
C60D C 0.1951(2) 0.18492(9) 0.68354(9) 0.0153(6) Uani 1 1 d . . . . .
H60D H 0.232739 0.165585 0.663110 0.018 Uiso 1 1 calc R U . . .
C61D C 0.2255(2) 0.22758(10) 0.69647(10) 0.0205(7) Uani 1 1 d . . . . .
H61D H 0.282559 0.237285 0.684398 0.025 Uiso 1 1 calc R U . . .
C62D C 0.1728(2) 0.25598(10) 0.72689(10) 0.0208(7) Uani 1 1 d . . . . .
H62D H 0.193559 0.285152 0.735804 0.025 Uiso 1 1 calc R U . . .
C63D C 0.0900(2) 0.24160(9) 0.74414(9) 0.0206(6) Uani 1 1 d . . . . .
H63D H 0.053970 0.260874 0.765271 0.025 Uiso 1 1 calc R U . . .
C64D C 0.0586(2) 0.19868(9) 0.73068(9) 0.0170(6) Uani 1 1 d . . . . .
H64D H 0.001248 0.189126 0.742673 0.020 Uiso 1 1 calc R U . . .
C65D C -0.1660(2) 0.10450(11) 0.79463(10) 0.0207(7) Uani 1 1 d . . . . .
H65J H -0.193986 0.077687 0.799269 0.031 Uiso 1 1 calc R U . . .
H65K H -0.208802 0.115090 0.774659 0.031 Uiso 1 1 calc R U . . .
H65L H -0.161333 0.125859 0.821974 0.031 Uiso 1 1 calc R U . . .
C66D C 0.1719(2) 0.04060(8) 0.79772(8) 0.0113(5) Uani 1 1 d . . . . .
H66D H 0.238830 0.044078 0.785981 0.014 Uiso 1 1 calc R U . . .
C67D C 0.17967(19) 0.05786(9) 0.84663(9) 0.0123(6) Uani 1 1 d . . . . .
C68D C 0.2425(2) 0.09273(9) 0.86362(9) 0.0174(6) Uani 1 1 d . . . . .
H68D H 0.279532 0.105653 0.844995 0.021 Uiso 1 1 calc R U . . .
C69D C 0.2511(2) 0.10874(10) 0.90782(10) 0.0219(7) Uani 1 1 d . . . . .
H69D H 0.294054 0.132530 0.919097 0.026 Uiso 1 1 calc R U . . .
C70D C 0.1978(2) 0.09027(10) 0.93530(9) 0.0205(7) Uani 1 1 d . . . . .
H70D H 0.203861 0.101363 0.965374 0.025 Uiso 1 1 calc R U . . .
C71D C 0.1356(2) 0.05557(10) 0.91887(9) 0.0189(6) Uani 1 1 d . . . . .
H71D H 0.098937 0.042673 0.937641 0.023 Uiso 1 1 calc R U . . .
C72D C 0.1267(2) 0.03956(9) 0.87481(9) 0.0156(6) Uani 1 1 d . . . . .
H72D H 0.083801 0.015718 0.863762 0.019 Uiso 1 1 calc R U . . .
C73D C 0.1477(2) -0.00733(9) 0.78781(8) 0.0125(6) Uani 1 1 d . . . . .
C74D C 0.2247(2) -0.03504(9) 0.79023(9) 0.0192(6) Uani 1 1 d . . . . .
H74D H 0.290859 -0.024190 0.793800 0.023 Uiso 1 1 calc R U . . .
C75D C 0.2066(3) -0.07825(10) 0.78751(10) 0.0252(7) Uani 1 1 d . . . . .
H75D H 0.260150 -0.096766 0.788714 0.030 Uiso 1 1 calc R U . . .
C76D C 0.1105(3) -0.09441(10) 0.78306(10) 0.0260(8) Uani 1 1 d . . . . .
H76D H 0.097342 -0.123581 0.782856 0.031 Uiso 1 1 calc R U . . .
C77D C 0.0341(3) -0.06765(10) 0.77892(10) 0.0240(7) Uani 1 1 d . . . . .
H77D H -0.031781 -0.078724 0.774757 0.029 Uiso 1 1 calc R U . . .
C78D C 0.0528(2) -0.02427(10) 0.78080(9) 0.0186(6) Uani 1 1 d . . . . .
H78D H -0.000303 -0.006322 0.777216 0.022 Uiso 1 1 calc R U . . .
C79D C 0.2235(2) 0.04622(9) 0.57515(9) 0.0155(6) Uani 1 1 d . . . . .
C80D C 0.1935(3) 0.10278(11) 0.53797(11) 0.0343(9) Uani 1 1 d . . . . .
H80J H 0.171375 0.104474 0.509256 0.052 Uiso 1 1 calc R U . . .
H80K H 0.262664 0.112529 0.542631 0.052 Uiso 1 1 calc R U . . .
H80L H 0.152227 0.121030 0.559403 0.052 Uiso 1 1 calc R U . . .
C81D C 0.1278(3) 0.02947(12) 0.50776(12) 0.0451(11) Uani 1 1 d . . . . .
H81J H 0.131432 0.000167 0.511614 0.068 Uiso 1 1 calc R U . . .
H81K H 0.155119 0.030568 0.479969 0.068 Uiso 1 1 calc R U . . .
H81L H 0.058603 0.038273 0.508809 0.068 Uiso 1 1 calc R U . . .
C82D C 0.3926(3) -0.06546(12) 0.61016(10) 0.0346(9) Uani 1 1 d . . . . .
H82J H 0.436054 -0.088472 0.613997 0.052 Uiso 1 1 calc R U . . .
H82K H 0.429836 -0.045387 0.597356 0.052 Uiso 1 1 calc R U . . .
H82L H 0.336699 -0.077711 0.591260 0.052 Uiso 1 1 calc R U . . .
C83D C 0.3062(2) -0.07099(10) 0.67410(11) 0.0251(7) Uani 1 1 d . . . . .
H83G H 0.320588 -0.060751 0.705158 0.030 Uiso 1 1 calc R U . . .
H83H H 0.330964 -0.100514 0.664691 0.030 Uiso 1 1 calc R U . . .
C84D C 0.1981(2) -0.07100(9) 0.66601(11) 0.0253(7) Uani 1 1 d . . . . .
H84G H 0.182130 -0.084298 0.635574 0.030 Uiso 1 1 calc R U . . .
H84H H 0.162931 -0.087309 0.684034 0.030 Uiso 1 1 calc R U . . .
C85D C 0.0641(2) -0.02335(10) 0.67238(10) 0.0227(7) Uani 1 1 d . . . . .
H85J H 0.030487 -0.039675 0.690376 0.034 Uiso 1 1 calc R U . . .
H85K H 0.043457 -0.034563 0.642422 0.034 Uiso 1 1 calc R U . . .
H85L H 0.046566 0.006887 0.681493 0.034 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 130.44(7) . . ?
N2A Yb1A N1A 71.53(7) . . ?
O1A Yb1A N1A 88.12(8) . . ?
N2A Yb1A O2A 85.75(7) . . ?
O1A Yb1A O2A 67.96(7) . . ?
N1A Yb1A O2A 122.92(7) . . ?
N2A Yb1A S2A 98.96(6) . . ?
O1A Yb1A S2A 129.08(5) . . ?
N1A Yb1A S2A 98.35(6) . . ?
O2A Yb1A S2A 137.35(5) . . ?
N2A Yb1A S1A 135.55(6) . . ?
O1A Yb1A S1A 84.32(6) . . ?
N1A Yb1A S1A 146.49(5) . . ?
O2A Yb1A S1A 84.01(5) . . ?
S2A Yb1A S1A 63.02(2) . . ?
N2A Yb1A C2A 22.88(7) . . ?
O1A Yb1A C2A 123.35(7) . . ?
N1A Yb1A C2A 49.08(7) . . ?
O2A Yb1A C2A 102.37(6) . . ?
S2A Yb1A C2A 96.66(5) . . ?
S1A Yb1A C2A 152.13(5) . . ?
N2A Yb1A C1A 49.14(7) . . ?
O1A Yb1A C1A 106.88(7) . . ?
N1A Yb1A C1A 22.94(7) . . ?
O2A Yb1A C1A 117.55(7) . . ?
S2A Yb1A C1A 95.89(5) . . ?
S1A Yb1A C1A 158.04(5) . . ?
C2A Yb1A C1A 26.36(6) . . ?
C79A S1A Yb1A 87.42(10) . . ?
C79A S2A Yb1A 89.18(10) . . ?
C83A O1A C82A 112.7(3) . . ?
C83A O1A Yb1A 117.67(17) . . ?
C82A O1A Yb1A 121.0(2) . . ?
C84A O2A C85A 112.7(2) . . ?
C84A O2A Yb1A 106.66(16) . . ?
C85A O2A Yb1A 124.95(17) . . ?
C1A N1A C13A 116.9(2) . . ?
C1A N1A Yb1A 111.38(17) . . ?
C13A N1A Yb1A 131.26(17) . . ?
C2A N2A C46A 118.1(2) . . ?
C2A N2A Yb1A 112.13(16) . . ?
C46A N2A Yb1A 129.80(17) . . ?
C79A N3A C81A 121.9(3) . . ?
C79A N3A C80A 123.1(3) . . ?
C81A N3A C80A 114.8(3) . . ?
N1A C1A C2A 121.4(2) . . ?
N1A C1A C5A 130.9(2) . . ?
C2A C1A C5A 107.7(2) . . ?
N1A C1A Yb1A 45.68(13) . . ?
C2A C1A Yb1A 76.53(15) . . ?
C5A C1A Yb1A 170.12(18) . . ?
N2A C2A C1A 121.7(2) . . ?
N2A C2A C3A 130.5(2) . . ?
C1A C2A C3A 107.7(2) . . ?
N2A C2A Yb1A 45.00(12) . . ?
C1A C2A Yb1A 77.11(15) . . ?
C3A C2A Yb1A 171.09(19) . . ?
C12A C3A C4A 117.7(2) . . ?
C12A C3A C2A 135.6(3) . . ?
C4A C3A C2A 106.7(2) . . ?
C9A C4A C3A 124.3(2) . . ?
C9A C4A C5A 124.2(2) . . ?
C3A C4A C5A 111.5(2) . . ?
C6A C5A C4A 117.8(2) . . ?
C6A C5A C1A 135.8(2) . . ?
C4A C5A C1A 106.3(2) . . ?
C5A C6A C7A 118.9(3) . . ?
C5A C6A H6AA 120.6 . . ?
C7A C6A H6AA 120.6 . . ?
C8A C7A C6A 122.7(3) . . ?
C8A C7A H7AA 118.6 . . ?
C6A C7A H7AA 118.6 . . ?
C7A C8A C9A 120.1(3) . . ?
C7A C8A H8AA 119.9 . . ?
C9A C8A H8AA 119.9 . . ?
C4A C9A C8A 116.3(3) . . ?
C4A C9A C10A 116.4(3) . . ?
C8A C9A C10A 127.3(3) . . ?
C11A C10A C9A 119.9(3) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 122.6(3) . . ?
C10A C11A H11A 118.7 . . ?
C12A C11A H11A 118.7 . . ?
C3A C12A C11A 119.1(3) . . ?
C3A C12A H12A 120.5 . . ?
C11A C12A H12A 120.5 . . ?
C14A C13A C18A 119.3(2) . . ?
C14A C13A N1A 121.0(2) . . ?
C18A C13A N1A 119.7(2) . . ?
C15A C14A C13A 118.8(2) . . ?
C15A C14A C19A 119.0(2) . . ?
C13A C14A C19A 122.2(2) . . ?
C16A C15A C14A 122.8(3) . . ?
C16A C15A H15A 118.6 . . ?
C14A C15A H15A 118.6 . . ?
C15A C16A C17A 117.7(2) . . ?
C15A C16A C32A 121.1(3) . . ?
C17A C16A C32A 121.2(2) . . ?
C16A C17A C18A 122.2(2) . . ?
C16A C17A H17A 118.9 . . ?
C18A C17A H17A 118.9 . . ?
C17A C18A C13A 119.1(3) . . ?
C17A C18A C33A 120.1(2) . . ?
C13A C18A C33A 120.7(2) . . ?
C14A C19A C20A 110.8(2) . . ?
C14A C19A C26A 114.5(2) . . ?
C20A C19A C26A 110.4(2) . . ?
C14A C19A H19A 106.9 . . ?
C20A C19A H19A 106.9 . . ?
C26A C19A H19A 106.9 . . ?
C25A C20A C21A 118.8(3) . . ?
C25A C20A C19A 119.1(2) . . ?
C21A C20A C19A 122.1(2) . . ?
C20A C21A C22A 120.9(3) . . ?
C20A C21A H21A 119.5 . . ?
C22A C21A H21A 119.5 . . ?
C23A C22A C21A 120.1(3) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 119.4(3) . . ?
C22A C23A H23A 120.3 . . ?
C24A C23A H23A 120.3 . . ?
C25A C24A C23A 120.2(3) . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C20A C25A C24A 120.7(3) . . ?
C20A C25A H25A 119.7 . . ?
C24A C25A H25A 119.7 . . ?
C27A C26A C31A 117.9(3) . . ?
C27A C26A C19A 123.7(2) . . ?
C31A C26A C19A 118.4(2) . . ?
C28A C27A C26A 120.8(3) . . ?
C28A C27A H27A 119.6 . . ?
C26A C27A H27A 119.6 . . ?
C29A C28A C27A 121.0(3) . . ?
C29A C28A H28A 119.5 . . ?
C27A C28A H28A 119.5 . . ?
C28A C29A C30A 119.1(3) . . ?
C28A C29A H29A 120.4 . . ?
C30A C29A H29A 120.4 . . ?
C31A C30A C29A 119.6(3) . . ?
C31A C30A H30A 120.2 . . ?
C29A C30A H30A 120.2 . . ?
C26A C31A C30A 121.6(3) . . ?
C26A C31A H31A 119.2 . . ?
C30A C31A H31A 119.2 . . ?
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 . . ?
C40A C33A C34A 113.3(2) . . ?
C40A C33A C18A 110.1(2) . . ?
C34A C33A C18A 113.7(2) . . ?
C40A C33A H33A 106.4 . . ?
C34A C33A H33A 106.4 . . ?
C18A C33A H33A 106.4 . . ?
C39A C34A C35A 117.9(3) . . ?
C39A C34A C33A 121.6(3) . . ?
C35A C34A C33A 120.4(3) . . ?
C36A C35A C34A 120.5(3) . . ?
C36A C35A H35A 119.8 . . ?
C34A C35A H35A 119.8 . . ?
C37A C36A C35A 120.8(3) . . ?
C37A C36A H36A 119.6 . . ?
C35A C36A H36A 119.6 . . ?
C36A C37A C38A 120.0(3) . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C39A 119.7(3) . . ?
C37A C38A H38A 120.1 . . ?
C39A C38A H38A 120.1 . . ?
C34A C39A C38A 121.0(3) . . ?
C34A C39A H39A 119.5 . . ?
C38A C39A H39A 119.5 . . ?
C41A C40A C45A 118.4(3) . . ?
C41A C40A C33A 121.1(2) . . ?
C45A C40A C33A 120.5(2) . . ?
C40A C41A C42A 120.8(3) . . ?
C40A C41A H41A 119.6 . . ?
C42A C41A H41A 119.6 . . ?
C43A C42A C41A 119.5(3) . . ?
C43A C42A H42A 120.3 . . ?
C41A C42A H42A 120.3 . . ?
C42A C43A C44A 120.4(3) . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A H43A 119.8 . . ?
C43A C44A C45A 120.2(3) . . ?
C43A C44A H44A 119.9 . . ?
C45A C44A H44A 119.9 . . ?
C44A C45A C40A 120.6(3) . . ?
C44A C45A H45A 119.7 . . ?
C40A C45A H45A 119.7 . . ?
C47A C46A C51A 119.3(2) . . ?
C47A C46A N2A 120.5(2) . . ?
C51A C46A N2A 120.0(2) . . ?
C48A C47A C46A 119.1(2) . . ?
C48A C47A C52A 119.1(2) . . ?
C46A C47A C52A 121.8(2) . . ?
C49A C48A C47A 122.6(3) . . ?
C49A C48A H48A 118.7 . . ?
C47A C48A H48A 118.7 . . ?
C48A C49A C50A 117.5(2) . . ?
C48A C49A C65A 121.3(3) . . ?
C50A C49A C65A 121.2(3) . . ?
C49A C50A C51A 122.1(3) . . ?
C49A C50A H50A 119.0 . . ?
C51A C50A H50A 119.0 . . ?
C50A C51A C46A 119.4(3) . . ?
C50A C51A C66A 119.3(2) . . ?
C46A C51A C66A 121.2(2) . . ?
C59A C52A C47A 111.3(2) . . ?
C59A C52A C53A 112.7(2) . . ?
C47A C52A C53A 113.7(2) . . ?
C59A C52A H52A 106.2 . . ?
C47A C52A H52A 106.2 . . ?
C53A C52A H52A 106.2 . . ?
C54A C53A C58A 118.0(3) . . ?
C54A C53A C52A 119.1(3) . . ?
C58A C53A C52A 122.9(3) . . ?
C53A C54A C55A 121.0(3) . . ?
C53A C54A H54A 119.5 . . ?
C55A C54A H54A 119.5 . . ?
C56A C55A C54A 119.6(3) . . ?
C56A C55A H55A 120.2 . . ?
C54A C55A H55A 120.2 . . ?
C57A C56A C55A 120.3(3) . . ?
C57A C56A H56A 119.9 . . ?
C55A C56A H56A 119.9 . . ?
C56A C57A C58A 120.2(3) . . ?
C56A C57A H57A 119.9 . . ?
C58A C57A H57A 119.9 . . ?
C57A C58A C53A 120.9(3) . . ?
C57A C58A H58A 119.5 . . ?
C53A C58A H58A 119.5 . . ?
C64A C59A C60A 117.5(3) . . ?
C64A C59A C52A 124.0(3) . . ?
C60A C59A C52A 118.5(3) . . ?
C61A C60A C59A 121.1(3) . . ?
C61A C60A H60A 119.4 . . ?
C59A C60A H60A 119.4 . . ?
C62A C61A C60A 120.6(3) . . ?
C62A C61A H61A 119.7 . . ?
C60A C61A H61A 119.7 . . ?
C61A C62A C63A 119.5(3) . . ?
C61A C62A H62A 120.3 . . ?
C63A C62A H62A 120.3 . . ?
C62A C63A C64A 120.2(3) . . ?
C62A C63A H63A 119.9 . . ?
C64A C63A H63A 119.9 . . ?
C63A C64A C59A 121.2(3) . . ?
C63A C64A H64A 119.4 . . ?
C59A C64A H64A 119.4 . . ?
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 C73A 114.0(2) . . ?
C51A C66A C67A 111.1(2) . . ?
C73A C66A C67A 111.5(2) . . ?
C51A C66A H66A 106.6 . . ?
C73A C66A H66A 106.6 . . ?
C67A C66A H66A 106.6 . . ?
C72A C67A C68A 117.8(3) . . ?
C72A C67A C66A 122.9(3) . . ?
C68A C67A C66A 119.3(3) . . ?
C67A C68A C69A 120.5(3) . . ?
C67A C68A H68A 119.8 . . ?
C69A C68A H68A 119.8 . . ?
C70A C69A C68A 121.0(3) . . ?
C70A C69A H69A 119.5 . . ?
C68A C69A H69A 119.5 . . ?
C71A C70A C69A 118.9(3) . . ?
C71A C70A H70A 120.5 . . ?
C69A C70A H70A 120.5 . . ?
C70A C71A C72A 120.4(3) . . ?
C70A C71A H71A 119.8 . . ?
C72A C71A H71A 119.8 . . ?
C67A C72A C71A 121.4(3) . . ?
C67A C72A H72A 119.3 . . ?
C71A C72A H72A 119.3 . . ?
C78A C73A C74A 117.5(3) . . ?
C78A C73A C66A 120.5(3) . . ?
C74A C73A C66A 122.0(3) . . ?
C75A C74A C73A 120.9(3) . . ?
C75A C74A H74A 119.5 . . ?
C73A C74A H74A 119.5 . . ?
C76A C75A C74A 120.1(3) . . ?
C76A C75A H75A 119.9 . . ?
C74A C75A H75A 119.9 . . ?
C77A C76A C75A 119.7(3) . . ?
C77A C76A H76A 120.2 . . ?
C75A C76A H76A 120.2 . . ?
C76A C77A C78A 119.8(3) . . ?
C76A C77A H77A 120.1 . . ?
C78A C77A H77A 120.1 . . ?
C77A C78A C73A 121.9(3) . . ?
C77A C78A H78A 119.0 . . ?
C73A C78A H78A 119.0 . . ?
N3A C79A S2A 119.3(2) . . ?
N3A C79A S1A 121.2(2) . . ?
S2A C79A S1A 119.53(18) . . ?
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 107.2(3) . . ?
O1A C83A H83A 110.3 . . ?
C84A C83A H83A 110.3 . . ?
O1A C83A H83B 110.3 . . ?
C84A C83A H83B 110.3 . . ?
H83A C83A H83B 108.5 . . ?
O2A C84A C83A 110.8(3) . . ?
O2A C84A H84A 109.5 . . ?
C83A C84A H84A 109.5 . . ?
O2A C84A H84B 109.5 . . ?
C83A C84A H84B 109.5 . . ?
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 81.00(8) . . ?
N2B Yb1B O2B 90.66(8) . . ?
N1B Yb1B O2B 115.03(7) . . ?
N2B Yb1B O1B 153.08(8) . . ?
N1B Yb1B O1B 91.01(7) . . ?
O2B Yb1B O1B 69.42(7) . . ?
N2B Yb1B S2B 102.53(6) . . ?
N1B Yb1B S2B 98.97(6) . . ?
O2B Yb1B S2B 145.14(5) . . ?
O1B Yb1B S2B 104.10(5) . . ?
N2B Yb1B S1B 112.46(6) . . ?
N1B Yb1B S1B 160.86(6) . . ?
O2B Yb1B S1B 79.52(5) . . ?
O1B Yb1B S1B 82.45(5) . . ?
S2B Yb1B S1B 65.62(2) . . ?
N2B Yb1B C2B 27.23(7) . . ?
N1B Yb1B C2B 54.44(7) . . ?
O2B Yb1B C2B 106.61(7) . . ?
O1B Yb1B C2B 141.11(7) . . ?
S2B Yb1B C2B 99.06(5) . . ?
S1B Yb1B C2B 136.04(5) . . ?
N2B Yb1B C1B 54.33(7) . . ?
N1B Yb1B C1B 27.28(7) . . ?
O2B Yb1B C1B 115.61(7) . . ?
O1B Yb1B C1B 117.35(7) . . ?
S2B Yb1B C1B 98.00(6) . . ?
S1B Yb1B C1B 157.80(5) . . ?
C2B Yb1B C1B 27.32(7) . . ?
N2B Yb1B C79B 106.15(7) . . ?
N1B Yb1B C79B 132.13(8) . . ?
O2B Yb1B C79B 112.19(7) . . ?
O1B Yb1B C79B 98.29(7) . . ?
S2B Yb1B C79B 33.22(5) . . ?
S1B Yb1B C79B 33.02(5) . . ?
C2B Yb1B C79B 117.66(7) . . ?
C1B Yb1B C79B 127.61(7) . . ?
C79B S1B Yb1B 85.49(9) . . ?
C79B S2B Yb1B 88.34(10) . . ?
C83B O1B C82B 112.4(2) . . ?
C83B O1B Yb1B 116.04(16) . . ?
C82B O1B Yb1B 118.08(18) . . ?
C85B O2B C84B 114.0(2) . . ?
C85B O2B Yb1B 124.36(17) . . ?
C84B O2B Yb1B 113.97(16) . . ?
C1B N1B C13B 115.7(2) . . ?
C1B N1B Yb1B 106.28(15) . . ?
C13B N1B Yb1B 136.62(16) . . ?
C2B N2B C46B 115.5(2) . . ?
C2B N2B Yb1B 107.27(15) . . ?
C46B N2B Yb1B 137.18(17) . . ?
C79B N3B C80B 122.3(3) . . ?
C79B N3B C81B 122.6(3) . . ?
C80B N3B C81B 115.0(2) . . ?
C2B C1B N1B 121.5(2) . . ?
C2B C1B C5B 108.7(2) . . ?
N1B C1B C5B 129.7(2) . . ?
C2B C1B Yb1B 75.61(15) . . ?
N1B C1B Yb1B 46.43(12) . . ?
C5B C1B Yb1B 171.63(19) . . ?
C1B C2B N2B 121.9(2) . . ?
C1B C2B C3B 109.1(2) . . ?
N2B C2B C3B 129.0(2) . . ?
C1B C2B Yb1B 77.07(15) . . ?
N2B C2B Yb1B 45.50(11) . . ?
C3B C2B Yb1B 169.47(19) . . ?
C12B C3B C4B 117.1(2) . . ?
C12B C3B C2B 137.0(2) . . ?
C4B C3B C2B 105.8(2) . . ?
C9B C4B C3B 124.5(2) . . ?
C9B C4B C5B 124.6(2) . . ?
C3B C4B C5B 110.9(2) . . ?
C6B C5B C4B 117.4(2) . . ?
C6B C5B C1B 137.1(2) . . ?
C4B C5B C1B 105.5(2) . . ?
C5B C6B C7B 119.0(2) . . ?
C5B C6B H6BA 120.5 . . ?
C7B C6B H6BA 120.5 . . ?
C8B C7B C6B 123.0(3) . . ?
C8B C7B H7BA 118.5 . . ?
C6B C7B H7BA 118.5 . . ?
C7B C8B C9B 119.5(3) . . ?
C7B C8B H8BA 120.2 . . ?
C9B C8B H8BA 120.2 . . ?
C4B C9B C10B 116.8(2) . . ?
C4B C9B C8B 116.5(2) . . ?
C10B C9B C8B 126.7(3) . . ?
C11B C10B C9B 119.5(3) . . ?
C11B C10B H10B 120.3 . . ?
C9B C10B H10B 120.3 . . ?
C10B C11B C12B 122.9(3) . . ?
C10B C11B H11B 118.6 . . ?
C12B C11B H11B 118.6 . . ?
C3B C12B C11B 119.2(2) . . ?
C3B C12B H12B 120.4 . . ?
C11B C12B H12B 120.4 . . ?
C18B C13B C14B 118.3(2) . . ?
C18B C13B N1B 121.7(2) . . ?
C14B C13B N1B 120.1(2) . . ?
C15B C14B C13B 119.5(3) . . ?
C15B C14B C19B 118.6(2) . . ?
C13B C14B C19B 122.0(2) . . ?
C16B C15B C14B 122.6(3) . . ?
C16B C15B H15B 118.7 . . ?
C14B C15B H15B 118.7 . . ?
C15B C16B C17B 117.9(2) . . ?
C15B C16B C32B 120.6(3) . . ?
C17B C16B C32B 121.4(3) . . ?
C16B C17B C18B 121.6(3) . . ?
C16B C17B H17B 119.2 . . ?
C18B C17B H17B 119.2 . . ?
C17B C18B C13B 120.1(2) . . ?
C17B C18B C33B 118.8(2) . . ?
C13B C18B C33B 121.1(2) . . ?
C14B C19B C26B 113.9(2) . . ?
C14B C19B C20B 110.0(2) . . ?
C26B C19B C20B 111.6(2) . . ?
C14B C19B H19B 107.0 . . ?
C26B C19B H19B 107.0 . . ?
C20B C19B H19B 107.0 . . ?
C25B C20B C21B 118.2(3) . . ?
C25B C20B C19B 122.2(3) . . ?
C21B C20B C19B 119.6(3) . . ?
C20B C21B C22B 120.5(3) . . ?
C20B C21B H21B 119.8 . . ?
C22B C21B H21B 119.8 . . ?
C23B C22B C21B 120.6(3) . . ?
C23B C22B H22B 119.7 . . ?
C21B C22B H22B 119.7 . . ?
C22B C23B C24B 119.8(3) . . ?
C22B C23B H23B 120.1 . . ?
C24B C23B H23B 120.1 . . ?
C23B C24B C25B 119.7(3) . . ?
C23B C24B H24B 120.1 . . ?
C25B C24B H24B 120.1 . . ?
C20B C25B C24B 121.2(3) . . ?
C20B C25B H25B 119.4 . . ?
C24B C25B H25B 119.4 . . ?
C27B C26B C31B 117.5(3) . . ?
C27B C26B C19B 119.4(2) . . ?
C31B C26B C19B 123.1(3) . . ?
C28B C27B C26B 121.6(3) . . ?
C28B C27B H27B 119.2 . . ?
C26B C27B H27B 119.2 . . ?
C27B C28B C29B 120.2(3) . . ?
C27B C28B H28B 119.9 . . ?
C29B C28B H28B 119.9 . . ?
C30B C29B C28B 119.1(3) . . ?
C30B C29B H29B 120.5 . . ?
C28B C29B H29B 120.5 . . ?
C29B C30B C31B 120.9(3) . . ?
C29B C30B H30B 119.6 . . ?
C31B C30B H30B 119.6 . . ?
C30B C31B C26B 120.7(3) . . ?
C30B C31B H31B 119.7 . . ?
C26B C31B H31B 119.7 . . ?
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 . . ?
C40B C33B C18B 112.2(2) . . ?
C40B C33B C34B 112.5(2) . . ?
C18B C33B C34B 114.1(2) . . ?
C40B C33B H33B 105.7 . . ?
C18B C33B H33B 105.7 . . ?
C34B C33B H33B 105.7 . . ?
C39B C34B C35B 117.8(3) . . ?
C39B C34B C33B 119.3(3) . . ?
C35B C34B C33B 122.6(3) . . ?
C34B C35B C36B 120.6(3) . . ?
C34B C35B H35B 119.7 . . ?
C36B C35B H35B 119.7 . . ?
C37B C36B C35B 121.0(3) . . ?
C37B C36B H36B 119.5 . . ?
C35B C36B H36B 119.5 . . ?
C36B C37B C38B 118.9(3) . . ?
C36B C37B H37B 120.5 . . ?
C38B C37B H37B 120.5 . . ?
C37B C38B C39B 120.0(3) . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C34B C39B C38B 121.6(3) . . ?
C34B C39B H39B 119.2 . . ?
C38B C39B H39B 119.2 . . ?
C45B C40B C41B 118.0(3) . . ?
C45B C40B C33B 122.2(3) . . ?
C41B C40B C33B 119.8(3) . . ?
C42B C41B C40B 121.0(3) . . ?
C42B C41B H41B 119.5 . . ?
C40B C41B H41B 119.5 . . ?
C43B C42B C41B 120.1(3) . . ?
C43B C42B H42B 119.9 . . ?
C41B C42B H42B 119.9 . . ?
C42B C43B C44B 120.3(3) . . ?
C42B C43B H43B 119.9 . . ?
C44B C43B H43B 119.9 . . ?
C43B C44B C45B 119.8(3) . . ?
C43B C44B H44B 120.1 . . ?
C45B C44B H44B 120.1 . . ?
C44B C45B C40B 120.8(3) . . ?
C44B C45B H45B 119.6 . . ?
C40B C45B H45B 119.6 . . ?
C47B C46B C51B 118.8(2) . . ?
C47B C46B N2B 120.5(2) . . ?
C51B C46B N2B 120.7(2) . . ?
C48B C47B C46B 119.5(2) . . ?
C48B C47B C52B 119.1(2) . . ?
C46B C47B C52B 121.3(2) . . ?
C49B C48B C47B 122.0(3) . . ?
C49B C48B H48B 119.0 . . ?
C47B C48B H48B 119.0 . . ?
C48B C49B C50B 117.9(2) . . ?
C48B C49B C65B 120.8(2) . . ?
C50B C49B C65B 121.3(3) . . ?
C49B C50B C51B 122.2(3) . . ?
C49B C50B H50B 118.9 . . ?
C51B C50B H50B 118.9 . . ?
C50B C51B C46B 119.3(2) . . ?
C50B C51B C66B 120.4(2) . . ?
C46B C51B C66B 120.3(2) . . ?
C47B C52B C53B 111.9(2) . . ?
C47B C52B C59B 111.6(2) . . ?
C53B C52B C59B 112.7(2) . . ?
C47B C52B H52B 106.7 . . ?
C53B C52B H52B 106.7 . . ?
C59B C52B H52B 106.7 . . ?
C58B C53B C54B 117.6(3) . . ?
C58B C53B C52B 120.0(3) . . ?
C54B C53B C52B 122.3(3) . . ?
C55B C54B C53B 120.9(3) . . ?
C55B C54B H54B 119.5 . . ?
C53B C54B H54B 119.5 . . ?
C56B C55B C54B 120.2(3) . . ?
C56B C55B H55B 119.9 . . ?
C54B C55B H55B 119.9 . . ?
C57B C56B C55B 119.8(3) . . ?
C57B C56B H56B 120.1 . . ?
C55B C56B H56B 120.1 . . ?
C56B C57B C58B 120.0(3) . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C53B C58B C57B 121.5(3) . . ?
C53B C58B H58B 119.2 . . ?
C57B C58B H58B 119.2 . . ?
C60B C59B C64B 118.0(3) . . ?
C60B C59B C52B 119.0(3) . . ?
C64B C59B C52B 123.0(3) . . ?
C59B C60B C61B 121.2(3) . . ?
C59B C60B H60B 119.4 . . ?
C61B C60B H60B 119.4 . . ?
C62B C61B C60B 120.5(3) . . ?
C62B C61B H61B 119.8 . . ?
C60B C61B H61B 119.8 . . ?
C63B C62B C61B 119.1(3) . . ?
C63B C62B H62B 120.5 . . ?
C61B C62B H62B 120.5 . . ?
C62B C63B C64B 121.1(3) . . ?
C62B C63B H63B 119.4 . . ?
C64B C63B H63B 119.4 . . ?
C59B C64B C63B 120.2(3) . . ?
C59B C64B H64B 119.9 . . ?
C63B C64B H64B 119.9 . . ?
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 . . ?
C73B C66B C67B 109.2(2) . . ?
C73B C66B C51B 114.4(2) . . ?
C67B C66B C51B 113.2(2) . . ?
C73B C66B H66B 106.5 . . ?
C67B C66B H66B 106.5 . . ?
C51B C66B H66B 106.5 . . ?
C68B C67B C72B 119.0(3) . . ?
C68B C67B C66B 119.4(3) . . ?
C72B C67B C66B 121.5(3) . . ?
C67B C68B C69B 120.8(4) . . ?
C67B C68B H68B 119.6 . . ?
C69B C68B H68B 119.6 . . ?
C70B C69B C68B 119.9(4) . . ?
C70B C69B H69B 120.1 . . ?
C68B C69B H69B 120.1 . . ?
C71B C70B C69B 119.7(3) . . ?
C71B C70B H70B 120.2 . . ?
C69B C70B H70B 120.2 . . ?
C70B C71B C72B 120.3(4) . . ?
C70B C71B H71B 119.9 . . ?
C72B C71B H71B 119.8 . . ?
C67B C72B C71B 120.2(3) . . ?
C67B C72B H72B 119.9 . . ?
C71B C72B H72B 119.9 . . ?
C78B C73B C74B 117.5(3) . . ?
C78B C73B C66B 126.1(3) . . ?
C74B C73B C66B 116.4(3) . . ?
C75B C74B C73B 121.1(3) . . ?
C75B C74B H74B 119.5 . . ?
C73B C74B H74B 119.5 . . ?
C76B C75B C74B 121.0(3) . . ?
C76B C75B H75B 119.5 . . ?
C74B C75B H75B 119.5 . . ?
C75B C76B C77B 118.9(3) . . ?
C75B C76B H76B 120.6 . . ?
C77B C76B H76B 120.6 . . ?
C76B C77B C78B 119.9(3) . . ?
C76B C77B H77B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C73B C78B C77B 121.6(3) . . ?
C73B C78B H78B 119.2 . . ?
C77B C78B H78B 119.2 . . ?
N3B C79B S1B 121.6(2) . . ?
N3B C79B S2B 120.1(2) . . ?
S1B C79B S2B 118.30(16) . . ?
N3B C79B Yb1B 167.40(19) . . ?
S1B C79B Yb1B 61.49(8) . . ?
S2B C79B Yb1B 58.44(8) . . ?
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 106.5(2) . . ?
O1B C83B H83C 110.4 . . ?
C84B C83B H83C 110.4 . . ?
O1B C83B H83D 110.4 . . ?
C84B C83B H83D 110.4 . . ?
H83C C83B H83D 108.6 . . ?
O2B C84B C83B 109.2(2) . . ?
O2B C84B H84C 109.8 . . ?
C83B C84B H84C 109.8 . . ?
O2B C84B H84D 109.8 . . ?
C83B C84B H84D 109.8 . . ?
H84C C84B H84D 108.3 . . ?
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 80.11(8) . . ?
N2C Yb1C O2C 89.21(7) . . ?
N1C Yb1C O2C 118.81(8) . . ?
N2C Yb1C O1C 146.93(8) . . ?
N1C Yb1C O1C 89.26(8) . . ?
O2C Yb1C O1C 68.61(7) . . ?
N2C Yb1C S2C 104.74(6) . . ?
N1C Yb1C S2C 94.13(6) . . ?
O2C Yb1C S2C 146.21(5) . . ?
O1C Yb1C S2C 107.21(5) . . ?
N2C Yb1C S1C 117.26(6) . . ?
N1C Yb1C S1C 155.29(6) . . ?
O2C Yb1C S1C 80.77(5) . . ?
O1C Yb1C S1C 84.17(5) . . ?
S2C Yb1C S1C 65.46(2) . . ?
N2C Yb1C C2C 27.16(7) . . ?
N1C Yb1C C2C 54.00(8) . . ?
O2C Yb1C C2C 107.80(7) . . ?
O1C Yb1C C2C 137.38(7) . . ?
S2C Yb1C C2C 97.29(5) . . ?
S1C Yb1C C2C 138.29(6) . . ?
N2C Yb1C C1C 53.90(8) . . ?
N1C Yb1C C1C 27.07(7) . . ?
O2C Yb1C C1C 118.48(7) . . ?
O1C Yb1C C1C 114.89(7) . . ?
S2C Yb1C C1C 94.11(5) . . ?
S1C Yb1C C1C 156.21(5) . . ?
C2C Yb1C C1C 27.11(7) . . ?
N2C Yb1C C79C 111.25(8) . . ?
N1C Yb1C C79C 126.66(8) . . ?
O2C Yb1C C79C 113.44(7) . . ?
O1C Yb1C C79C 100.26(7) . . ?
S2C Yb1C C79C 32.85(5) . . ?
S1C Yb1C C79C 33.02(5) . . ?
C2C Yb1C C79C 118.32(7) . . ?
C1C Yb1C C79C 124.70(7) . . ?
C79C S1C Yb1C 85.91(10) . . ?
C79C S2C Yb1C 89.17(10) . . ?
C82C O1C C83C 112.0(2) . . ?
C82C O1C Yb1C 118.73(19) . . ?
C83C O1C Yb1C 117.55(17) . . ?
C85C O2C C84C 114.4(2) . . ?
C85C O2C Yb1C 124.93(18) . . ?
C84C O2C Yb1C 114.21(16) . . ?
C1C N1C C13C 114.7(2) . . ?
C1C N1C Yb1C 107.22(16) . . ?
C13C N1C Yb1C 137.93(17) . . ?
C2C N2C C46C 115.5(2) . . ?
C2C N2C Yb1C 106.91(16) . . ?
C46C N2C Yb1C 137.41(17) . . ?
C79C N3C C81C 121.6(3) . . ?
C79C N3C C80C 122.6(3) . . ?
C81C N3C C80C 115.8(3) . . ?
C2C C1C N1C 121.2(2) . . ?
C2C C1C C5C 108.6(2) . . ?
N1C C1C C5C 130.2(2) . . ?
C2C C1C Yb1C 76.08(15) . . ?
N1C C1C Yb1C 45.71(12) . . ?
C5C C1C Yb1C 172.51(18) . . ?
C1C C2C N2C 121.5(2) . . ?
C1C C2C C3C 109.3(2) . . ?
N2C C2C C3C 129.2(2) . . ?
C1C C2C Yb1C 76.80(15) . . ?
N2C C2C Yb1C 45.93(12) . . ?
C3C C2C Yb1C 167.89(19) . . ?
C12C C3C C4C 117.2(2) . . ?
C12C C3C C2C 137.3(3) . . ?
C4C C3C C2C 105.5(2) . . ?
C9C C4C C5C 124.9(3) . . ?
C9C C4C C3C 124.4(2) . . ?
C5C C4C C3C 110.6(2) . . ?
C6C C5C C4C 117.0(2) . . ?
C6C C5C C1C 137.2(3) . . ?
C4C C5C C1C 105.7(2) . . ?
C5C C6C C7C 119.1(3) . . ?
C5C C6C H6CA 120.5 . . ?
C7C C6C H6CA 120.5 . . ?
C8C C7C C6C 123.1(3) . . ?
C8C C7C H7CA 118.5 . . ?
C6C C7C H7CA 118.5 . . ?
C7C C8C C9C 119.6(3) . . ?
C7C C8C H8CA 120.2 . . ?
C9C C8C H8CA 120.2 . . ?
C4C C9C C8C 116.4(3) . . ?
C4C C9C C10C 116.6(3) . . ?
C8C C9C C10C 127.0(3) . . ?
C11C C10C C9C 119.7(3) . . ?
C11C C10C H10C 120.2 . . ?
C9C C10C H10C 120.2 . . ?
C10C C11C C12C 122.8(3) . . ?
C10C C11C H11C 118.6 . . ?
C12C C11C H11C 118.6 . . ?
C3C C12C C11C 119.2(3) . . ?
C3C C12C H12C 120.4 . . ?
C11C C12C H12C 120.4 . . ?
C14C C13C C18C 118.6(2) . . ?
C14C C13C N1C 120.0(2) . . ?
C18C C13C N1C 121.4(2) . . ?
C15C C14C C13C 120.1(3) . . ?
C15C C14C C19C 118.1(3) . . ?
C13C C14C C19C 121.8(2) . . ?
C16C C15C C14C 122.2(3) . . ?
C16C C15C H15C 118.9 . . ?
C14C C15C H15C 118.9 . . ?
C17C C16C C15C 117.8(3) . . ?
C17C C16C C32C 122.5(3) . . ?
C15C C16C C32C 119.6(3) . . ?
C16C C17C C18C 122.5(3) . . ?
C16C C17C H17C 118.7 . . ?
C18C C17C H17C 118.7 . . ?
C17C C18C C13C 118.7(3) . . ?
C17C C18C C33C 120.5(2) . . ?
C13C C18C C33C 120.8(2) . . ?
C14C C19C C20C 110.7(2) . . ?
C14C C19C C26C 111.9(2) . . ?
C20C C19C C26C 114.0(2) . . ?
C14C C19C H19C 106.6 . . ?
C20C C19C H19C 106.6 . . ?
C26C C19C H19C 106.6 . . ?
C25C C20C C21C 117.7(3) . . ?
C25C C20C C19C 122.9(3) . . ?
C21C C20C C19C 119.3(3) . . ?
C22C C21C C20C 121.1(3) . . ?
C22C C21C H21C 119.5 . . ?
C20C C21C H21C 119.5 . . ?
C23C C22C C21C 120.0(3) . . ?
C23C C22C H22C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C24C C23C C22C 119.6(3) . . ?
C24C C23C H23C 120.2 . . ?
C22C C23C H23C 120.2 . . ?
C23C C24C C25C 120.2(3) . . ?
C23C C24C H24C 119.9 . . ?
C25C C24C H24C 119.9 . . ?
C24C C25C C20C 121.3(3) . . ?
C24C C25C H25C 119.4 . . ?
C20C C25C H25C 119.4 . . ?
C27C C26C C31C 117.6(3) . . ?
C27C C26C C19C 120.7(3) . . ?
C31C C26C C19C 121.6(3) . . ?
C26C C27C C28C 121.3(3) . . ?
C26C C27C H27C 119.4 . . ?
C28C C27C H27C 119.4 . . ?
C29C C28C C27C 119.9(3) . . ?
C29C C28C H28C 120.0 . . ?
C27C C28C H28C 120.0 . . ?
C28C C29C C30C 120.0(3) . . ?
C28C C29C H29C 120.0 . . ?
C30C C29C H29C 120.0 . . ?
C29C C30C C31C 119.6(3) . . ?
C29C C30C H30C 120.2 . . ?
C31C C30C H30C 120.2 . . ?
C30C C31C C26C 121.6(3) . . ?
C30C C31C H31C 119.2 . . ?
C26C C31C H31C 119.2 . . ?
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 114.1(2) . . ?
C18C C33C C34C 115.0(2) . . ?
C40C C33C C34C 109.5(2) . . ?
C18C C33C H33C 105.8 . . ?
C40C C33C H33C 105.8 . . ?
C34C C33C H33C 105.8 . . ?
C35C C34C C39C 117.4(3) . . ?
C35C C34C C33C 123.7(3) . . ?
C39C C34C C33C 118.9(3) . . ?
C36C C35C C34C 121.3(3) . . ?
C36C C35C H35C 119.4 . . ?
C34C C35C H35C 119.4 . . ?
C37C C36C C35C 120.4(3) . . ?
C37C C36C H36C 119.8 . . ?
C35C C36C H36C 119.8 . . ?
C36C C37C C38C 119.5(3) . . ?
C36C C37C H37C 120.2 . . ?
C38C C37C H37C 120.2 . . ?
C37C C38C C39C 120.3(3) . . ?
C37C C38C H38C 119.9 . . ?
C39C C38C H38C 119.9 . . ?
C38C C39C C34C 121.1(3) . . ?
C38C C39C H39C 119.4 . . ?
C34C C39C H39C 119.4 . . ?
C45C C40C C41C 118.8(3) . . ?
C45C C40C C33C 120.0(3) . . ?
C41C C40C C33C 121.1(3) . . ?
C40C C41C C42C 120.7(3) . . ?
C40C C41C H41C 119.7 . . ?
C42C C41C H41C 119.7 . . ?
C43C C42C C41C 119.4(3) . . ?
C43C C42C H42C 120.3 . . ?
C41C C42C H42C 120.3 . . ?
C44C C43C C42C 120.8(3) . . ?
C44C C43C H43C 119.6 . . ?
C42C C43C H43C 119.6 . . ?
C43C C44C C45C 119.6(3) . . ?
C43C C44C H44C 120.2 . . ?
C45C C44C H44C 120.2 . . ?
C40C C45C C44C 120.8(3) . . ?
C40C C45C H45C 119.6 . . ?
C44C C45C H45C 119.6 . . ?
C51C C46C C47C 118.9(2) . . ?
C51C C46C N2C 119.9(2) . . ?
C47C C46C N2C 121.2(2) . . ?
C48C C47C C46C 118.9(3) . . ?
C48C C47C C52C 119.6(2) . . ?
C46C C47C C52C 121.5(2) . . ?
C49C C48C C47C 122.4(3) . . ?
C49C C48C H48C 118.8 . . ?
C47C C48C H48C 118.8 . . ?
C50C C49C C48C 117.9(3) . . ?
C50C C49C C65C 121.3(3) . . ?
C48C C49C C65C 120.8(3) . . ?
C49C C50C C51C 122.0(3) . . ?
C49C C50C H50C 119.0 . . ?
C51C C50C H50C 119.0 . . ?
C50C C51C C46C 119.8(3) . . ?
C50C C51C C66C 119.8(3) . . ?
C46C C51C C66C 120.2(2) . . ?
C47C C52C C53C 112.8(2) . . ?
C47C C52C C59C 113.7(2) . . ?
C53C C52C C59C 109.6(2) . . ?
C47C C52C H52C 106.8 . . ?
C53C C52C H52C 106.8 . . ?
C59C C52C H52C 106.8 . . ?
C54C C53C C58C 117.7(3) . . ?
C54C C53C C52C 122.8(2) . . ?
C58C C53C C52C 119.4(3) . . ?
C55C C54C C53C 121.1(3) . . ?
C55C C54C H54C 119.5 . . ?
C53C C54C H54C 119.5 . . ?
C56C C55C C54C 120.4(3) . . ?
C56C C55C H55C 119.8 . . ?
C54C C55C H55C 119.8 . . ?
C57C C56C C55C 119.0(3) . . ?
C57C C56C H56C 120.5 . . ?
C55C C56C H56C 120.5 . . ?
C56C C57C C58C 120.9(3) . . ?
C56C C57C H57C 119.6 . . ?
C58C C57C H57C 119.6 . . ?
C57C C58C C53C 121.0(3) . . ?
C57C C58C H58C 119.5 . . ?
C53C C58C H58C 119.5 . . ?
C64C C59C C60C 118.3(3) . . ?
C64C C59C C52C 118.9(3) . . ?
C60C C59C C52C 122.5(3) . . ?
C61C C60C C59C 120.4(3) . . ?
C61C C60C H60C 119.8 . . ?
C59C C60C H60C 119.8 . . ?
C62C C61C C60C 120.7(3) . . ?
C62C C61C H61C 119.7 . . ?
C60C C61C H61C 119.7 . . ?
C61C C62C C63C 119.5(3) . . ?
C61C C62C H62C 120.2 . . ?
C63C C62C H62C 120.2 . . ?
C62C C63C C64C 119.7(3) . . ?
C62C C63C H63C 120.2 . . ?
C64C C63C H63C 120.2 . . ?
C59C C64C C63C 121.3(3) . . ?
C59C C64C H64C 119.3 . . ?
C63C C64C H64C 119.3 . . ?
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 . . ?
C73C C66C C51C 110.5(2) . . ?
C73C C66C C67C 115.1(2) . . ?
C51C C66C C67C 112.6(2) . . ?
C73C C66C H66C 106.0 . . ?
C51C C66C H66C 106.0 . . ?
C67C C66C H66C 106.0 . . ?
C72C C67C C68C 117.0(3) . . ?
C72C C67C C66C 123.2(3) . . ?
C68C C67C C66C 119.6(3) . . ?
C69C C68C C67C 121.6(3) . . ?
C69C C68C H68C 119.2 . . ?
C67C C68C H68C 119.2 . . ?
C70C C69C C68C 120.2(3) . . ?
C70C C69C H69C 119.9 . . ?
C68C C69C H69C 119.9 . . ?
C69C C70C C71C 119.2(3) . . ?
C69C C70C H70C 120.4 . . ?
C71C C70C H70C 120.4 . . ?
C70C C71C C72C 120.3(3) . . ?
C70C C71C H71C 119.8 . . ?
C72C C71C H71C 119.8 . . ?
C67C C72C C71C 121.5(3) . . ?
C67C C72C H72C 119.2 . . ?
C71C C72C H72C 119.2 . . ?
C78C C73C C74C 117.8(3) . . ?
C78C C73C C66C 122.5(3) . . ?
C74C C73C C66C 119.7(3) . . ?
C73C C74C C75C 121.1(3) . . ?
C73C C74C H74C 119.4 . . ?
C75C C74C H74C 119.4 . . ?
C76C C75C C74C 119.7(3) . . ?
C76C C75C H75C 120.2 . . ?
C74C C75C H75C 120.2 . . ?
C77C C76C C75C 120.1(3) . . ?
C77C C76C H76C 120.0 . . ?
C75C C76C H76C 120.0 . . ?
C76C C77C C78C 119.9(3) . . ?
C76C C77C H77C 120.0 . . ?
C78C C77C H77C 120.0 . . ?
C77C C78C C73C 121.4(3) . . ?
C77C C78C H78C 119.3 . . ?
C73C C78C H78C 119.3 . . ?
N3C C79C S2C 120.2(2) . . ?
N3C C79C S1C 121.8(2) . . ?
S2C C79C S1C 118.00(17) . . ?
N3C C79C Yb1C 169.6(2) . . ?
S2C C79C Yb1C 57.98(9) . . ?
S1C C79C Yb1C 61.07(9) . . ?
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 106.2(2) . . ?
O1C C83C H83E 110.5 . . ?
C84C C83C H83E 110.5 . . ?
O1C C83C H83F 110.5 . . ?
C84C C83C H83F 110.5 . . ?
H83E C83C H83F 108.7 . . ?
O2C C84C C83C 108.9(2) . . ?
O2C C84C H84E 109.9 . . ?
C83C C84C H84E 109.9 . . ?
O2C C84C H84F 109.9 . . ?
C83C C84C H84F 109.9 . . ?
H84E C84C H84F 108.3 . . ?
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 80.02(7) . . ?
N2D Yb1D O1D 136.04(7) . . ?
N1D Yb1D O1D 84.92(7) . . ?
N2D Yb1D O2D 87.14(7) . . ?
N1D Yb1D O2D 124.91(8) . . ?
O1D Yb1D O2D 68.41(7) . . ?
N2D Yb1D S2D 97.21(6) . . ?
N1D Yb1D S2D 98.41(6) . . ?
O1D Yb1D S2D 125.87(5) . . ?
O2D Yb1D S2D 136.45(5) . . ?
N2D Yb1D S1D 129.36(6) . . ?
N1D Yb1D S1D 145.84(6) . . ?
O1D Yb1D S1D 82.63(5) . . ?
O2D Yb1D S1D 79.07(5) . . ?
S2D Yb1D S1D 64.77(2) . . ?
N2D Yb1D C2D 27.26(7) . . ?
N1D Yb1D C2D 53.87(7) . . ?
O1D Yb1D C2D 128.50(7) . . ?
O2D Yb1D C2D 108.20(7) . . ?
S2D Yb1D C2D 92.90(5) . . ?
S1D Yb1D C2D 148.79(5) . . ?
N2D Yb1D C1D 54.15(7) . . ?
N1D Yb1D C1D 26.88(7) . . ?
O1D Yb1D C1D 108.81(7) . . ?
O2D Yb1D C1D 122.36(7) . . ?
S2D Yb1D C1D 93.66(6) . . ?
S1D Yb1D C1D 157.98(6) . . ?
C2D Yb1D C1D 27.24(6) . . ?
N2D Yb1D C79D 113.58(8) . . ?
N1D Yb1D C79D 127.29(8) . . ?
O1D Yb1D C79D 108.43(7) . . ?
O2D Yb1D C79D 107.01(7) . . ?
S2D Yb1D C79D 32.40(5) . . ?
S1D Yb1D C79D 32.73(5) . . ?
C2D Yb1D C79D 120.59(7) . . ?
C1D Yb1D C79D 126.04(7) . . ?
C79D S1D Yb1D 86.44(10) . . ?
C79D S2D Yb1D 89.70(10) . . ?
C82D O1D C83D 113.7(3) . . ?
C82D O1D Yb1D 124.36(19) . . ?
C83D O1D Yb1D 111.26(16) . . ?
C84D O2D C85D 111.6(2) . . ?
C84D O2D Yb1D 118.60(16) . . ?
C85D O2D Yb1D 122.35(17) . . ?
C1D N1D C13D 115.6(2) . . ?
C1D N1D Yb1D 107.23(15) . . ?
C13D N1D Yb1D 135.82(16) . . ?
C2D N2D C46D 114.5(2) . . ?
C2D N2D Yb1D 106.67(15) . . ?
C46D N2D Yb1D 138.85(16) . . ?
C79D N3D C81D 123.1(3) . . ?
C79D N3D C80D 121.5(3) . . ?
C81D N3D C80D 115.4(3) . . ?
C2D C1D N1D 121.0(2) . . ?
C2D C1D C5D 108.5(2) . . ?
N1D C1D C5D 130.4(2) . . ?
C2D C1D Yb1D 75.92(14) . . ?
N1D C1D Yb1D 45.89(11) . . ?
C5D C1D Yb1D 170.71(19) . . ?
C1D C2D N2D 121.8(2) . . ?
C1D C2D C3D 109.2(2) . . ?
N2D C2D C3D 129.0(2) . . ?
C1D C2D Yb1D 76.84(14) . . ?
N2D C2D Yb1D 46.07(11) . . ?
C3D C2D Yb1D 166.70(18) . . ?
C12D C3D C4D 118.1(2) . . ?
C12D C3D C2D 136.5(2) . . ?
C4D C3D C2D 105.4(2) . . ?
C9D C4D C3D 124.1(2) . . ?
C9D C4D C5D 124.8(2) . . ?
C3D C4D C5D 111.1(2) . . ?
C6D C5D C4D 117.2(2) . . ?
C6D C5D C1D 137.1(2) . . ?
C4D C5D C1D 105.7(2) . . ?
C5D C6D C7D 119.2(2) . . ?
C5D C6D H6DA 120.4 . . ?
C7D C6D H6DA 120.4 . . ?
C8D C7D C6D 122.7(2) . . ?
C8D C7D H7DA 118.6 . . ?
C6D C7D H7DA 118.6 . . ?
C7D C8D C9D 119.8(2) . . ?
C7D C8D H8DA 120.1 . . ?
C9D C8D H8DA 120.1 . . ?
C4D C9D C8D 116.2(2) . . ?
C4D C9D C10D 116.3(2) . . ?
C8D C9D C10D 127.5(2) . . ?
C11D C10D C9D 120.2(2) . . ?
C11D C10D H10D 119.9 . . ?
C9D C10D H10D 119.9 . . ?
C10D C11D C12D 122.3(2) . . ?
C10D C11D H11D 118.8 . . ?
C12D C11D H11D 118.8 . . ?
C3D C12D C11D 119.0(2) . . ?
C3D C12D H12D 120.5 . . ?
C11D C12D H12D 120.5 . . ?
C14D C13D C18D 118.8(2) . . ?
C14D C13D N1D 121.5(2) . . ?
C18D C13D N1D 119.8(2) . . ?
C15D C14D C13D 120.0(2) . . ?
C15D C14D C19D 119.2(2) . . ?
C13D C14D C19D 120.8(2) . . ?
C16D C15D C14D 122.1(3) . . ?
C16D C15D H15D 118.9 . . ?
C14D C15D H15D 118.9 . . ?
C15D C16D C17D 117.5(2) . . ?
C15D C16D C32D 121.8(3) . . ?
C17D C16D C32D 120.6(3) . . ?
C16D C17D C18D 122.3(3) . . ?
C16D C17D H17D 118.9 . . ?
C18D C17D H17D 118.9 . . ?
C17D C18D C13D 119.2(3) . . ?
C17D C18D C33D 118.7(2) . . ?
C13D C18D C33D 122.1(2) . . ?
C20D C19D C14D 114.5(2) . . ?
C20D C19D C26D 112.7(2) . . ?
C14D C19D C26D 111.3(2) . . ?
C20D C19D H19D 105.9 . . ?
C14D C19D H19D 105.9 . . ?
C26D C19D H19D 105.9 . . ?
C25D C20D C21D 117.8(3) . . ?
C25D C20D C19D 121.5(3) . . ?
C21D C20D C19D 120.4(3) . . ?
C20D C21D C22D 120.7(3) . . ?
C20D C21D H21D 119.6 . . ?
C22D C21D H21D 119.6 . . ?
C23D C22D C21D 120.3(3) . . ?
C23D C22D H22D 119.8 . . ?
C21D C22D H22D 119.8 . . ?
C24D C23D C22D 119.5(3) . . ?
C24D C23D H23D 120.2 . . ?
C22D C23D H23D 120.2 . . ?
C23D C24D C25D 119.9(3) . . ?
C23D C24D H24D 120.1 . . ?
C25D C24D H24D 120.1 . . ?
C20D C25D C24D 121.7(3) . . ?
C20D C25D H25D 119.2 . . ?
C24D C25D H25D 119.2 . . ?
C31D C26D C27D 118.7(3) . . ?
C31D C26D C19D 120.3(3) . . ?
C27D C26D C19D 121.0(2) . . ?
C28D C27D C26D 120.7(3) . . ?
C28D C27D H27D 119.6 . . ?
C26D C27D H27D 119.6 . . ?
C27D C28D C29D 120.2(3) . . ?
C27D C28D H28D 119.9 . . ?
C29D C28D H28D 119.9 . . ?
C30D C29D C28D 119.2(3) . . ?
C30D C29D H29D 120.4 . . ?
C28D C29D H29D 120.4 . . ?
C29D C30D C31D 120.6(3) . . ?
C29D C30D H30D 119.7 . . ?
C31D C30D H30D 119.7 . . ?
C26D C31D C30D 120.5(3) . . ?
C26D C31D H31D 119.8 . . ?
C30D C31D H31D 119.8 . . ?
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 111.3(2) . . ?
C18D C33D C34D 112.8(2) . . ?
C40D C33D C34D 113.4(2) . . ?
C18D C33D H33D 106.2 . . ?
C40D C33D H33D 106.2 . . ?
C34D C33D H33D 106.2 . . ?
C35D C34D C39D 117.8(3) . . ?
C35D C34D C33D 122.1(3) . . ?
C39D C34D C33D 119.9(2) . . ?
C36D C35D C34D 120.8(3) . . ?
C36D C35D H35D 119.6 . . ?
C34D C35D H35D 119.6 . . ?
C37D C36D C35D 120.9(3) . . ?
C37D C36D H36D 119.6 . . ?
C35D C36D H36D 119.6 . . ?
C36D C37D C38D 118.4(3) . . ?
C36D C37D H37D 120.8 . . ?
C38D C37D H37D 120.8 . . ?
C39D C38D C37D 121.1(3) . . ?
C39D C38D H38D 119.4 . . ?
C37D C38D H38D 119.4 . . ?
C38D C39D C34D 120.9(3) . . ?
C38D C39D H39D 119.5 . . ?
C34D C39D H39D 119.5 . . ?
C45D C40D C41D 118.1(3) . . ?
C45D C40D C33D 119.7(2) . . ?
C41D C40D C33D 122.2(3) . . ?
C42D C41D C40D 121.0(3) . . ?
C42D C41D H41D 119.5 . . ?
C40D C41D H41D 119.5 . . ?
C43D C42D C41D 120.2(3) . . ?
C43D C42D H42D 119.9 . . ?
C41D C42D H42D 119.9 . . ?
C42D C43D C44D 119.6(3) . . ?
C42D C43D H43D 120.2 . . ?
C44D C43D H43D 120.2 . . ?
C45D C44D C43D 119.8(3) . . ?
C45D C44D H44D 120.1 . . ?
C43D C44D H44D 120.1 . . ?
C44D C45D C40D 121.3(3) . . ?
C44D C45D H45D 119.4 . . ?
C40D C45D H45D 119.4 . . ?
C51D C46D C47D 118.6(2) . . ?
C51D C46D N2D 121.1(2) . . ?
C47D C46D N2D 120.4(2) . . ?
C48D C47D C46D 119.5(2) . . ?
C48D C47D C52D 119.6(2) . . ?
C46D C47D C52D 120.7(2) . . ?
C47D C48D C49D 122.4(3) . . ?
C47D C48D H48D 118.8 . . ?
C49D C48D H48D 118.8 . . ?
C48D C49D C50D 117.4(2) . . ?
C48D C49D C65D 121.0(3) . . ?
C50D C49D C65D 121.6(3) . . ?
C51D C50D C49D 122.2(3) . . ?
C51D C50D H50D 118.9 . . ?
C49D C50D H50D 118.9 . . ?
C50D C51D C46D 119.7(2) . . ?
C50D C51D C66D 119.2(2) . . ?
C46D C51D C66D 121.1(2) . . ?
C47D C52D C53D 111.3(2) . . ?
C47D C52D C59D 111.7(2) . . ?
C53D C52D C59D 114.2(2) . . ?
C47D C52D H52D 106.4 . . ?
C53D C52D H52D 106.4 . . ?
C59D C52D H52D 106.4 . . ?
C54D C53D C58D 118.2(3) . . ?
C54D C53D C52D 124.4(3) . . ?
C58D C53D C52D 117.3(3) . . ?
C53D C54D C55D 120.3(3) . . ?
C53D C54D H54D 119.8 . . ?
C55D C54D H54D 119.8 . . ?
C56D C55D C54D 120.9(3) . . ?
C56D C55D H55D 119.6 . . ?
C54D C55D H55D 119.6 . . ?
C55D C56D C57D 119.3(3) . . ?
C55D C56D H56D 120.4 . . ?
C57D C56D H56D 120.4 . . ?
C56D C57D C58D 120.3(3) . . ?
C56D C57D H57D 119.9 . . ?
C58D C57D H57D 119.9 . . ?
C53D C58D C57D 121.0(3) . . ?
C53D C58D H58D 119.5 . . ?
C57D C58D H58D 119.5 . . ?
C64D C59D C60D 118.2(3) . . ?
C64D C59D C52D 123.4(3) . . ?
C60D C59D C52D 118.4(2) . . ?
C61D C60D C59D 121.1(3) . . ?
C61D C60D H60D 119.4 . . ?
C59D C60D H60D 119.4 . . ?
C62D C61D C60D 120.2(3) . . ?
C62D C61D H61D 119.9 . . ?
C60D C61D H61D 119.9 . . ?
C63D C62D C61D 119.4(3) . . ?
C63D C62D H62D 120.3 . . ?
C61D C62D H62D 120.3 . . ?
C62D C63D C64D 120.4(3) . . ?
C62D C63D H63D 119.8 . . ?
C64D C63D H63D 119.8 . . ?
C59D C64D C63D 120.6(3) . . ?
C59D C64D H64D 119.7 . . ?
C63D C64D H64D 119.7 . . ?
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 . . ?
C73D C66D C51D 113.6(2) . . ?
C73D C66D C67D 108.9(2) . . ?
C51D C66D C67D 112.1(2) . . ?
C73D C66D H66D 107.3 . . ?
C51D C66D H66D 107.3 . . ?
C67D C66D H66D 107.3 . . ?
C72D C67D C68D 118.4(3) . . ?
C72D C67D C66D 122.3(2) . . ?
C68D C67D C66D 119.3(3) . . ?
C67D C68D C69D 120.4(3) . . ?
C67D C68D H68D 119.8 . . ?
C69D C68D H68D 119.8 . . ?
C70D C69D C68D 120.5(3) . . ?
C70D C69D H69D 119.7 . . ?
C68D C69D H69D 119.7 . . ?
C69D C70D C71D 119.7(3) . . ?
C69D C70D H70D 120.1 . . ?
C71D C70D H70D 120.1 . . ?
C70D C71D C72D 119.9(3) . . ?
C70D C71D H71D 120.0 . . ?
C72D C71D H71D 120.0 . . ?
C71D C72D C67D 121.2(3) . . ?
C71D C72D H72D 119.4 . . ?
C67D C72D H72D 119.4 . . ?
C78D C73D C74D 118.2(3) . . ?
C78D C73D C66D 123.7(3) . . ?
C74D C73D C66D 117.8(2) . . ?
C75D C74D C73D 121.1(3) . . ?
C75D C74D H74D 119.4 . . ?
C73D C74D H74D 119.4 . . ?
C76D C75D C74D 120.1(3) . . ?
C76D C75D H75D 119.9 . . ?
C74D C75D H75D 119.9 . . ?
C77D C76D C75D 119.2(3) . . ?
C77D C76D H76D 120.4 . . ?
C75D C76D H76D 120.4 . . ?
C76D C77D C78D 120.5(3) . . ?
C76D C77D H77D 119.7 . . ?
C78D C77D H77D 119.7 . . ?
C73D C78D C77D 120.6(3) . . ?
C73D C78D H78D 119.7 . . ?
C77D C78D H78D 119.7 . . ?
N3D C79D S2D 120.5(2) . . ?
N3D C79D S1D 121.7(2) . . ?
S2D C79D S1D 117.79(17) . . ?
N3D C79D Yb1D 169.5(2) . . ?
S2D C79D Yb1D 57.90(9) . . ?
S1D C79D Yb1D 60.83(9) . . ?
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 110.0(2) . . ?
O1D C83D H83G 109.7 . . ?
C84D C83D H83G 109.7 . . ?
O1D C83D H83H 109.7 . . ?
C84D C83D H83H 109.7 . . ?
H83G C83D H83H 108.2 . . ?
O2D C84D C83D 106.5(2) . . ?
O2D C84D H84G 110.4 . . ?
C83D C84D H84G 110.4 . . ?
O2D C84D H84H 110.4 . . ?
C83D C84D H84H 110.4 . . ?
H84G C84D H84H 108.6 . . ?
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 2.430(2) . ?
Yb1A O1A 2.444(2) . ?
Yb1A N1A 2.452(2) . ?
Yb1A O2A 2.5044(19) . ?
Yb1A S2A 2.8238(8) . ?
Yb1A S1A 2.8721(8) . ?
Yb1A C2A 3.184(3) . ?
Yb1A C1A 3.192(3) . ?
S1A C79A 1.728(3) . ?
S2A C79A 1.718(3) . ?
O1A C83A 1.423(4) . ?
O1A C82A 1.430(4) . ?
O2A C84A 1.432(4) . ?
O2A C85A 1.436(3) . ?
N1A C1A 1.336(3) . ?
N1A C13A 1.438(3) . ?
N2A C2A 1.336(3) . ?
N2A C46A 1.432(3) . ?
N3A C79A 1.329(4) . ?
N3A C81A 1.460(4) . ?
N3A C80A 1.467(4) . ?
C1A C2A 1.454(3) . ?
C1A C5A 1.480(4) . ?
C2A C3A 1.473(4) . ?
C3A C12A 1.377(4) . ?
C3A C4A 1.421(4) . ?
C4A C9A 1.394(4) . ?
C4A C5A 1.424(4) . ?
C5A C6A 1.373(4) . ?
C6A C7A 1.420(4) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.368(4) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.418(4) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.422(4) . ?
C10A C11A 1.371(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.420(4) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.410(4) . ?
C13A C18A 1.414(4) . ?
C14A C15A 1.395(4) . ?
C14A C19A 1.523(4) . ?
C15A C16A 1.383(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.389(4) . ?
C16A C32A 1.505(4) . ?
C17A C18A 1.397(4) . ?
C17A H17A 0.9500 . ?
C18A C33A 1.529(4) . ?
C19A C20A 1.532(4) . ?
C19A C26A 1.533(4) . ?
C19A H19A 1.0000 . ?
C20A C25A 1.386(4) . ?
C20A C21A 1.389(4) . ?
C21A C22A 1.391(4) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.384(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.394(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.391(4) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.390(4) . ?
C26A C31A 1.390(4) . ?
C27A C28A 1.386(4) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.379(4) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.392(5) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.393(4) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C40A 1.518(4) . ?
C33A C34A 1.527(4) . ?
C33A H33A 1.0000 . ?
C34A C39A 1.381(4) . ?
C34A C35A 1.403(4) . ?
C35A C36A 1.382(4) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.365(5) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.376(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.399(4) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.386(4) . ?
C40A C45A 1.401(4) . ?
C41A C42A 1.404(4) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.373(4) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.380(4) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.381(4) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.404(4) . ?
C46A C51A 1.408(4) . ?
C47A C48A 1.400(4) . ?
C47A C52A 1.523(4) . ?
C48A C49A 1.382(4) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.394(4) . ?
C49A C65A 1.502(4) . ?
C50A C51A 1.396(4) . ?
C50A H50A 0.9500 . ?
C51A C66A 1.519(4) . ?
C52A C59A 1.517(4) . ?
C52A C53A 1.525(4) . ?
C52A H52A 1.0000 . ?
C53A C54A 1.393(4) . ?
C53A C58A 1.398(4) . ?
C54A C55A 1.399(4) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.382(4) . ?
C55A H55A 0.9500 . ?
C56A C57A 1.372(4) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.389(4) . ?
C57A H57A 0.9500 . ?
C58A H58A 0.9500 . ?
C59A C64A 1.389(4) . ?
C59A C60A 1.401(4) . ?
C60A C61A 1.383(4) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.369(5) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.386(5) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.389(4) . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A C73A 1.527(4) . ?
C66A C67A 1.540(4) . ?
C66A H66A 1.0000 . ?
C67A C72A 1.382(4) . ?
C67A C68A 1.393(4) . ?
C68A C69A 1.393(4) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.377(4) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.373(4) . ?
C70A H70A 0.9500 . ?
C71A C72A 1.395(4) . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9500 . ?
C73A C78A 1.385(4) . ?
C73A C74A 1.394(4) . ?
C74A C75A 1.390(4) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.380(4) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.378(4) . ?
C76A H76A 0.9500 . ?
C77A C78A 1.381(4) . ?
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 1.496(5) . ?
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 2.193(2) . ?
Yb1B N1B 2.230(2) . ?
Yb1B O2B 2.364(2) . ?
Yb1B O1B 2.3642(19) . ?
Yb1B S2B 2.6851(7) . ?
Yb1B S1B 2.7765(7) . ?
Yb1B C2B 2.935(3) . ?
Yb1B C1B 2.954(3) . ?
Yb1B C79B 3.150(3) . ?
S1B C79B 1.722(3) . ?
S2B C79B 1.726(3) . ?
O1B C83B 1.437(3) . ?
O1B C82B 1.437(4) . ?
O2B C85B 1.443(3) . ?
O2B C84B 1.455(3) . ?
N1B C1B 1.411(3) . ?
N1B C13B 1.438(3) . ?
N2B C2B 1.407(3) . ?
N2B C46B 1.428(3) . ?
N3B C79B 1.323(3) . ?
N3B C80B 1.464(4) . ?
N3B C81B 1.466(4) . ?
C1B C2B 1.391(3) . ?
C1B C5B 1.481(4) . ?
C2B C3B 1.470(4) . ?
C3B C12B 1.374(4) . ?
C3B C4B 1.424(4) . ?
C4B C9B 1.385(4) . ?
C4B C5B 1.424(3) . ?
C5B C6B 1.374(4) . ?
C6B C7B 1.423(4) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.366(4) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.429(4) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.422(4) . ?
C10B C11B 1.364(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.422(4) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.407(4) . ?
C13B C14B 1.420(4) . ?
C14B C15B 1.400(4) . ?
C14B C19B 1.517(4) . ?
C15B C16B 1.373(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.397(4) . ?
C16B C32B 1.517(4) . ?
C17B C18B 1.401(3) . ?
C17B H17B 0.9500 . ?
C18B C33B 1.527(4) . ?
C19B C26B 1.525(4) . ?
C19B C20B 1.542(4) . ?
C19B H19B 1.0000 . ?
C20B C25B 1.384(4) . ?
C20B C21B 1.393(4) . ?
C21B C22B 1.393(4) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.374(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.377(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.398(4) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.396(4) . ?
C26B C31B 1.402(4) . ?
C27B C28B 1.384(4) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.391(4) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.379(4) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.392(4) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C40B 1.520(4) . ?
C33B C34B 1.528(4) . ?
C33B H33B 1.0000 . ?
C34B C39B 1.388(4) . ?
C34B C35B 1.389(4) . ?
C35B C36B 1.398(4) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.377(5) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.386(4) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.395(4) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C40B C45B 1.391(4) . ?
C40B C41B 1.400(4) . ?
C41B C42B 1.380(4) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.369(5) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.383(5) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.388(4) . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.412(4) . ?
C46B C51B 1.416(4) . ?
C47B C48B 1.396(4) . ?
C47B C52B 1.523(4) . ?
C48B C49B 1.389(4) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.390(4) . ?
C49B C65B 1.515(4) . ?
C50B C51B 1.392(4) . ?
C50B H50B 0.9500 . ?
C51B C66B 1.534(4) . ?
C52B C53B 1.524(4) . ?
C52B C59B 1.533(4) . ?
C52B H52B 1.0000 . ?
C53B C58B 1.390(4) . ?
C53B C54B 1.397(4) . ?
C54B C55B 1.391(4) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.385(4) . ?
C55B H55B 0.9500 . ?
C56B C57B 1.373(4) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.393(4) . ?
C57B H57B 0.9500 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.385(4) . ?
C59B C64B 1.393(4) . ?
C60B C61B 1.388(4) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.378(4) . ?
C61B H61B 0.9500 . ?
C62B C63B 1.367(5) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.398(4) . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B C73B 1.530(4) . ?
C66B C67B 1.531(4) . ?
C66B H66B 1.0000 . ?
C67B C68B 1.381(4) . ?
C67B C72B 1.383(4) . ?
C68B C69B 1.386(5) . ?
C68B H68B 0.9500 . ?
C69B C70B 1.380(6) . ?
C69B H69B 0.9500 . ?
C70B C71B 1.378(6) . ?
C70B H70B 0.9500 . ?
C71B C72B 1.389(4) . ?
C71B H71B 0.9500 . ?
C72B H72B 0.9500 . ?
C73B C78B 1.372(4) . ?
C73B C74B 1.396(4) . ?
C74B C75B 1.385(5) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.372(5) . ?
C75B H75B 0.9500 . ?
C76B C77B 1.381(5) . ?
C76B H76B 0.9500 . ?
C77B C78B 1.403(4) . ?
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 1.487(4) . ?
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 2.211(2) . ?
Yb1C N1C 2.213(2) . ?
Yb1C O2C 2.3688(19) . ?
Yb1C O1C 2.373(2) . ?
Yb1C S2C 2.6824(8) . ?
Yb1C S1C 2.7756(8) . ?
Yb1C C2C 2.945(3) . ?
Yb1C C1C 2.953(3) . ?
Yb1C C79C 3.163(3) . ?
S1C C79C 1.728(3) . ?
S2C C79C 1.716(3) . ?
O1C C82C 1.429(4) . ?
O1C C83C 1.433(3) . ?
O2C C85C 1.434(4) . ?
O2C C84C 1.450(4) . ?
N1C C1C 1.407(3) . ?
N1C C13C 1.429(3) . ?
N2C C2C 1.405(3) . ?
N2C C46C 1.429(3) . ?
N3C C79C 1.328(4) . ?
N3C C81C 1.460(4) . ?
N3C C80C 1.464(4) . ?
C1C C2C 1.383(4) . ?
C1C C5C 1.476(4) . ?
C2C C3C 1.467(4) . ?
C3C C12C 1.390(4) . ?
C3C C4C 1.427(4) . ?
C4C C9C 1.383(4) . ?
C4C C5C 1.419(4) . ?
C5C C6C 1.381(4) . ?
C6C C7C 1.416(4) . ?
C6C H6CA 0.9500 . ?
C7C C8C 1.363(4) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.428(4) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.431(4) . ?
C10C C11C 1.372(4) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.411(4) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.397(4) . ?
C13C C18C 1.429(4) . ?
C14C C15C 1.392(4) . ?
C14C C19C 1.520(4) . ?
C15C C16C 1.382(4) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.382(4) . ?
C16C C32C 1.517(4) . ?
C17C C18C 1.399(4) . ?
C17C H17C 0.9500 . ?
C18C C33C 1.521(4) . ?
C19C C20C 1.531(4) . ?
C19C C26C 1.537(4) . ?
C19C H19C 1.0000 . ?
C20C C25C 1.387(4) . ?
C20C C21C 1.397(4) . ?
C21C C22C 1.386(4) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.382(5) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.379(5) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.383(4) . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C27C 1.389(4) . ?
C26C C31C 1.389(4) . ?
C27C C28C 1.389(4) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.375(4) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.383(4) . ?
C29C H29C 0.9500 . ?
C30C C31C 1.385(4) . ?
C30C H30C 0.9500 . ?
C31C H31C 0.9500 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33C C40C 1.530(4) . ?
C33C C34C 1.541(4) . ?
C33C H33C 1.0000 . ?
C34C C35C 1.393(4) . ?
C34C C39C 1.394(4) . ?
C35C C36C 1.387(4) . ?
C35C H35C 0.9500 . ?
C36C C37C 1.370(5) . ?
C36C H36C 0.9500 . ?
C37C C38C 1.380(5) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.388(4) . ?
C38C H38C 0.9500 . ?
C39C H39C 0.9500 . ?
C40C C45C 1.384(4) . ?
C40C C41C 1.393(4) . ?
C41C C42C 1.397(4) . ?
C41C H41C 0.9500 . ?
C42C C43C 1.379(6) . ?
C42C H42C 0.9500 . ?
C43C C44C 1.377(5) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.395(4) . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C51C 1.408(4) . ?
C46C C47C 1.412(4) . ?
C47C C48C 1.402(4) . ?
C47C C52C 1.514(4) . ?
C48C C49C 1.385(4) . ?
C48C H48C 0.9500 . ?
C49C C50C 1.381(4) . ?
C49C C65C 1.516(4) . ?
C50C C51C 1.396(4) . ?
C50C H50C 0.9500 . ?
C51C C66C 1.526(4) . ?
C52C C53C 1.532(4) . ?
C52C C59C 1.533(4) . ?
C52C H52C 1.0000 . ?
C53C C54C 1.391(4) . ?
C53C C58C 1.395(4) . ?
C54C C55C 1.390(4) . ?
C54C H54C 0.9500 . ?
C55C C56C 1.385(4) . ?
C55C H55C 0.9500 . ?
C56C C57C 1.377(4) . ?
C56C H56C 0.9500 . ?
C57C C58C 1.385(4) . ?
C57C H57C 0.9500 . ?
C58C H58C 0.9500 . ?
C59C C64C 1.382(4) . ?
C59C C60C 1.395(4) . ?
C60C C61C 1.386(4) . ?
C60C H60C 0.9500 . ?
C61C C62C 1.381(5) . ?
C61C H61C 0.9500 . ?
C62C C63C 1.381(5) . ?
C62C H62C 0.9500 . ?
C63C C64C 1.394(4) . ?
C63C H63C 0.9500 . ?
C64C H64C 0.9500 . ?
C65C H65G 0.9800 . ?
C65C H65H 0.9800 . ?
C65C H65I 0.9800 . ?
C66C C73C 1.521(4) . ?
C66C C67C 1.530(4) . ?
C66C H66C 1.0000 . ?
C67C C72C 1.374(4) . ?
C67C C68C 1.390(4) . ?
C68C C69C 1.382(4) . ?
C68C H68C 0.9500 . ?
C69C C70C 1.360(4) . ?
C69C H69C 0.9500 . ?
C70C C71C 1.376(5) . ?
C70C H70C 0.9500 . ?
C71C C72C 1.382(5) . ?
C71C H71C 0.9500 . ?
C72C H72C 0.9500 . ?
C73C C78C 1.389(4) . ?
C73C C74C 1.392(4) . ?
C74C C75C 1.393(4) . ?
C74C H74C 0.9500 . ?
C75C C76C 1.379(5) . ?
C75C H75C 0.9500 . ?
C76C C77C 1.377(4) . ?
C76C H76C 0.9500 . ?
C77C C78C 1.385(4) . ?
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 1.494(4) . ?
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 2.211(2) . ?
Yb1D N1D 2.220(2) . ?
Yb1D O1D 2.3917(19) . ?
Yb1D O2D 2.3941(19) . ?
Yb1D S2D 2.7047(7) . ?
Yb1D S1D 2.7933(7) . ?
Yb1D C2D 2.941(2) . ?
Yb1D C1D 2.952(3) . ?
Yb1D C79D 3.193(3) . ?
S1D C79D 1.729(3) . ?
S2D C79D 1.711(3) . ?
O1D C82D 1.433(3) . ?
O1D C83D 1.457(4) . ?
O2D C84D 1.425(3) . ?
O2D C85D 1.438(3) . ?
N1D C1D 1.398(3) . ?
N1D C13D 1.437(3) . ?
N2D C2D 1.406(3) . ?
N2D C46D 1.430(3) . ?
N3D C79D 1.325(4) . ?
N3D C81D 1.461(4) . ?
N3D C80D 1.464(4) . ?
C1D C2D 1.388(3) . ?
C1D C5D 1.484(3) . ?
C2D C3D 1.482(3) . ?
C3D C12D 1.369(3) . ?
C3D C4D 1.424(3) . ?
C4D C9D 1.386(3) . ?
C4D C5D 1.424(3) . ?
C5D C6D 1.374(3) . ?
C6D C7D 1.420(4) . ?
C6D H6DA 0.9500 . ?
C7D C8D 1.368(4) . ?
C7D H7DA 0.9500 . ?
C8D C9D 1.426(3) . ?
C8D H8DA 0.9500 . ?
C9D C10D 1.428(4) . ?
C10D C11D 1.369(4) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.421(3) . ?
C11D H11D 0.9500 . ?
C12D H12D 0.9500 . ?
C13D C14D 1.402(4) . ?
C13D C18D 1.413(4) . ?
C14D C15D 1.390(4) . ?
C14D C19D 1.535(4) . ?
C15D C16D 1.385(4) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.392(4) . ?
C16D C32D 1.512(4) . ?
C17D C18D 1.394(4) . ?
C17D H17D 0.9500 . ?
C18D C33D 1.519(4) . ?
C19D C20D 1.527(4) . ?
C19D C26D 1.536(4) . ?
C19D H19D 1.0000 . ?
C20D C25D 1.382(4) . ?
C20D C21D 1.394(4) . ?
C21D C22D 1.398(4) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.382(5) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.378(4) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.395(4) . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C26D C31D 1.383(4) . ?
C26D C27D 1.385(4) . ?
C27D C28D 1.384(4) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.388(4) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.371(4) . ?
C29D H29D 0.9500 . ?
C30D C31D 1.392(4) . ?
C30D H30D 0.9500 . ?
C31D H31D 0.9500 . ?
C32D H32J 0.9800 . ?
C32D H32K 0.9800 . ?
C32D H32L 0.9800 . ?
C33D C40D 1.525(4) . ?
C33D C34D 1.537(4) . ?
C33D H33D 1.0000 . ?
C34D C35D 1.395(4) . ?
C34D C39D 1.398(4) . ?
C35D C36D 1.392(4) . ?
C35D H35D 0.9500 . ?
C36D C37D 1.379(4) . ?
C36D H36D 0.9500 . ?
C37D C38D 1.395(4) . ?
C37D H37D 0.9500 . ?
C38D C39D 1.375(4) . ?
C38D H38D 0.9500 . ?
C39D H39D 0.9500 . ?
C40D C45D 1.392(4) . ?
C40D C41D 1.395(4) . ?
C41D C42D 1.387(4) . ?
C41D H41D 0.9500 . ?
C42D C43D 1.384(5) . ?
C42D H42D 0.9500 . ?
C43D C44D 1.390(4) . ?
C43D H43D 0.9500 . ?
C44D C45D 1.388(4) . ?
C44D H44D 0.9500 . ?
C45D H45D 0.9500 . ?
C46D C51D 1.409(4) . ?
C46D C47D 1.418(4) . ?
C47D C48D 1.389(4) . ?
C47D C52D 1.523(4) . ?
C48D C49D 1.392(4) . ?
C48D H48D 0.9500 . ?
C49D C50D 1.394(4) . ?
C49D C65D 1.506(4) . ?
C50D C51D 1.392(4) . ?
C50D H50D 0.9500 . ?
C51D C66D 1.529(4) . ?
C52D C53D 1.525(4) . ?
C52D C59D 1.540(4) . ?
C52D H52D 1.0000 . ?
C53D C54D 1.386(4) . ?
C53D C58D 1.389(4) . ?
C54D C55D 1.394(4) . ?
C54D H54D 0.9500 . ?
C55D C56D 1.372(5) . ?
C55D H55D 0.9500 . ?
C56D C57D 1.375(5) . ?
C56D H56D 0.9500 . ?
C57D C58D 1.390(4) . ?
C57D H57D 0.9500 . ?
C58D H58D 0.9500 . ?
C59D C64D 1.387(4) . ?
C59D C60D 1.393(4) . ?
C60D C61D 1.389(4) . ?
C60D H60D 0.9500 . ?
C61D C62D 1.384(4) . ?
C61D H61D 0.9500 . ?
C62D C63D 1.378(4) . ?
C62D H62D 0.9500 . ?
C63D C64D 1.402(4) . ?
C63D H63D 0.9500 . ?
C64D H64D 0.9500 . ?
C65D H65J 0.9800 . ?
C65D H65K 0.9800 . ?
C65D H65L 0.9800 . ?
C66D C73D 1.527(4) . ?
C66D C67D 1.540(4) . ?
C66D H66D 1.0000 . ?
C67D C72D 1.392(4) . ?
C67D C68D 1.394(4) . ?
C68D C69D 1.395(4) . ?
C68D H68D 0.9500 . ?
C69D C70D 1.381(4) . ?
C69D H69D 0.9500 . ?
C70D C71D 1.383(4) . ?
C70D H70D 0.9500 . ?
C71D C72D 1.391(4) . ?
C71D H71D 0.9500 . ?
C72D H72D 0.9500 . ?
C73D C78D 1.381(4) . ?
C73D C74D 1.393(4) . ?
C74D C75D 1.389(4) . ?
C74D H74D 0.9500 . ?
C75D C76D 1.385(5) . ?
C75D H75D 0.9500 . ?
C76D C77D 1.378(5) . ?
C76D H76D 0.9500 . ?
C77D C78D 1.400(4) . ?
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 1.482(4) . ?
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 . ?
