#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:25:44 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133330.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_7133330
loop_
_publ_author_name
'Katzer, Nicholas J.'
'Kaur, Mandeep'
'Sen, Asmita'
'Nimaiyar, Rupal'
'Autschbach, Jochen'
'Arnold, Polly L.'
'Hintermair, Ulrich'
_publ_section_title
;
 Tetraphenylpentalenide organolanthanide complexes.
;
_journal_issue                   72
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9749
_journal_page_last               9752
_journal_paper_doi               10.1039/d4cc02570a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C64 H44 Yb, C24 H48 Na O6, 2(C4 H8 O)'
_chemical_formula_sum            'C96 H108 Na O8 Yb'
_chemical_formula_weight         1585.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.51
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.18090(11)
_cell_length_b                   15.78844(8)
_cell_length_c                   25.03591(11)
_cell_measurement_reflns_used    46349
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.8160
_cell_measurement_theta_min      4.5050
_cell_volume                     7976.75(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution
;
 SHELXT 2018/2 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.

;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            85179
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.952
_diffrn_reflns_theta_min         3.531
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       block
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.217
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         15866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0332P)²+4.9495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14570
_reflns_number_total             15866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02570a2.cif
_cod_data_source_block           s23uh27
_cod_depositor_comments
'Adding full bibliography for 7133320--7133330.cif.'
_cod_original_cell_volume        7976.74(7)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7133330
_shelx_shelxl_version_number     2019/3
_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   0.421
_shelx_estimated_absorpt_t_max   0.595
_oxdiff_exptl_absorpt_empirical_full_min 0.784
_oxdiff_exptl_absorpt_empirical_full_max 1.284
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.250000 0.80735(2) 0.250000 0.01696(4) Uani 1 2 d S T P . .
C1 C 0.30291(9) 0.72570(11) 0.34021(7) 0.0222(4) Uani 1 1 d . . . . .
H1 H 0.342448 0.687569 0.339338 0.027 Uiso 1 1 calc R U . . .
C2 C 0.23726(9) 0.69807(11) 0.33059(7) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.21988(9) 0.60807(11) 0.32294(7) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.25638(11) 0.54576(13) 0.35012(9) 0.0313(4) Uani 1 1 d . . . . .
H4 H 0.290562 0.562246 0.374296 0.038 Uiso 1 1 calc R U . . .
C5 C 0.24335(12) 0.46043(14) 0.34225(11) 0.0421(6) Uani 1 1 d . . . . .
H5 H 0.268811 0.419116 0.360868 0.051 Uiso 1 1 calc R U . . .
C6 C 0.19378(12) 0.43516(13) 0.30766(11) 0.0422(6) Uani 1 1 d . . . . .
H6 H 0.184965 0.376640 0.302362 0.051 Uiso 1 1 calc R U . . .
C7 C 0.15697(11) 0.49554(14) 0.28073(9) 0.0365(5) Uani 1 1 d . . . . .
H7 H 0.122583 0.478406 0.256930 0.044 Uiso 1 1 calc R U . . .
C8 C 0.16989(10) 0.58135(12) 0.28821(8) 0.0272(4) Uani 1 1 d . . . . .
H8 H 0.144245 0.622205 0.269355 0.033 Uiso 1 1 calc R U . . .
C9 C 0.19629(9) 0.77304(11) 0.33227(7) 0.0183(3) Uani 1 1 d . . . . .
C10 C 0.13679(9) 0.80334(11) 0.30571(7) 0.0203(3) Uani 1 1 d . . . . .
C11 C 0.07220(9) 0.76204(11) 0.29887(7) 0.0224(4) Uani 1 1 d . . . . .
C12 C 0.04916(10) 0.70601(12) 0.33794(8) 0.0275(4) Uani 1 1 d . . . . .
H12 H 0.077872 0.689923 0.366451 0.033 Uiso 1 1 calc R U . . .
C13 C -0.01457(11) 0.67361(14) 0.33587(9) 0.0347(5) Uani 1 1 d . . . . .
H13 H -0.029219 0.636262 0.363069 0.042 Uiso 1 1 calc R U . . .
C14 C -0.05720(12) 0.69544(15) 0.29419(11) 0.0413(5) Uani 1 1 d . . . . .
H14 H -0.100960 0.673339 0.292693 0.050 Uiso 1 1 calc R U . . .
C15 C -0.03491(11) 0.74993(16) 0.25486(10) 0.0407(5) Uani 1 1 d . . . . .
H15 H -0.063641 0.765026 0.226137 0.049 Uiso 1 1 calc R U . . .
C16 C 0.02875(10) 0.78267(13) 0.25692(9) 0.0305(4) Uani 1 1 d . . . . .
H16 H 0.043151 0.819691 0.229449 0.037 Uiso 1 1 calc R U . . .
C17 C 0.14568(9) 0.89157(11) 0.29873(7) 0.0209(3) Uani 1 1 d . . . . .
H17 H 0.113544 0.928868 0.279227 0.025 Uiso 1 1 calc R U . . .
C18 C 0.20644(9) 0.92027(11) 0.32071(7) 0.0205(3) Uani 1 1 d . . . . .
C19 C 0.22092(9) 1.01027(11) 0.33058(7) 0.0219(4) Uani 1 1 d . . . . .
C20 C 0.19448(11) 1.07389(12) 0.29781(8) 0.0292(4) Uani 1 1 d . . . . .
H20 H 0.170069 1.058555 0.266666 0.035 Uiso 1 1 calc R U . . .
C21 C 0.20323(13) 1.15884(13) 0.30994(10) 0.0390(5) Uani 1 1 d . . . . .
H21 H 0.184513 1.201005 0.287325 0.047 Uiso 1 1 calc R U . . .
C22 C 0.23905(13) 1.18236(14) 0.35476(10) 0.0423(6) Uani 1 1 d . . . . .
H22 H 0.244878 1.240590 0.363128 0.051 Uiso 1 1 calc R U . . .
C23 C 0.26637(12) 1.12080(14) 0.38738(9) 0.0373(5) Uani 1 1 d . . . . .
H23 H 0.291596 1.136758 0.417975 0.045 Uiso 1 1 calc R U . . .
C24 C 0.25707(10) 1.03559(12) 0.37557(8) 0.0279(4) Uani 1 1 d . . . . .
H24 H 0.275665 0.993846 0.398558 0.034 Uiso 1 1 calc R U . . .
C25 C 0.23974(9) 0.84573(11) 0.34190(7) 0.0193(3) Uani 1 1 d . . . . .
C26 C 0.30672(9) 0.81482(11) 0.34644(7) 0.0213(4) Uani 1 1 d . . . . .
C27 C 0.36988(9) 0.85921(12) 0.35521(7) 0.0234(4) Uani 1 1 d . . . . .
C28 C 0.38417(10) 0.93751(12) 0.33172(8) 0.0265(4) Uani 1 1 d . . . . .
H28 H 0.350487 0.966615 0.312351 0.032 Uiso 1 1 calc R U . . .
C29 C 0.44672(11) 0.97319(14) 0.33629(9) 0.0369(5) Uani 1 1 d . . . . .
H29 H 0.455715 1.025555 0.319133 0.044 Uiso 1 1 calc R U . . .
C30 C 0.49622(12) 0.93344(17) 0.36555(10) 0.0440(6) Uani 1 1 d . . . . .
H30 H 0.538978 0.958217 0.368636 0.053 Uiso 1 1 calc R U . . .
C31 C 0.48256(11) 0.85719(17) 0.39021(10) 0.0426(5) Uani 1 1 d . . . . .
H31 H 0.516006 0.829888 0.410864 0.051 Uiso 1 1 calc R U . . .
C32 C 0.42046(10) 0.82008(14) 0.38510(8) 0.0317(4) Uani 1 1 d . . . . .
H32 H 0.412069 0.767410 0.402090 0.038 Uiso 1 1 calc R U . . .
Yb2 Yb 0.750000 0.28294(2) 0.250000 0.01772(4) Uani 1 2 d S T P . .
C33 C 0.81703(9) 0.19755(11) 0.32992(7) 0.0214(4) Uani 1 1 d . . . . .
H33 H 0.855288 0.158750 0.323455 0.026 Uiso 1 1 calc R U . . .
C34 C 0.74994(9) 0.17122(11) 0.32892(7) 0.0208(3) Uani 1 1 d . . . . .
C35 C 0.72951(9) 0.08199(11) 0.32274(7) 0.0211(4) Uani 1 1 d . . . . .
C36 C 0.77397(10) 0.01743(12) 0.33733(8) 0.0288(4) Uani 1 1 d . . . . .
H36 H 0.816210 0.032292 0.351518 0.035 Uiso 1 1 calc R U . . .
C37 C 0.75784(12) -0.06724(14) 0.33158(9) 0.0375(5) Uani 1 1 d . . . . .
H37 H 0.789084 -0.109672 0.341272 0.045 Uiso 1 1 calc R U . . .
C38 C 0.69599(12) -0.09024(13) 0.31164(9) 0.0380(5) Uani 1 1 d . . . . .
H38 H 0.684440 -0.148303 0.308022 0.046 Uiso 1 1 calc R U . . .
C39 C 0.65161(12) -0.02798(14) 0.29717(8) 0.0343(5) Uani 1 1 d . . . . .
H39 H 0.609255 -0.043474 0.283493 0.041 Uiso 1 1 calc R U . . .
C40 C 0.66791(10) 0.05772(13) 0.30229(8) 0.0272(4) Uani 1 1 d . . . . .
H40 H 0.636748 0.099748 0.291740 0.033 Uiso 1 1 calc R U . . .
C41 C 0.71092(9) 0.24723(11) 0.33726(7) 0.0203(3) Uani 1 1 d . . . . .
C42 C 0.64815(9) 0.28039(11) 0.31788(7) 0.0216(4) Uani 1 1 d . . . . .
C43 C 0.58077(9) 0.24526(12) 0.31923(7) 0.0231(4) Uani 1 1 d . . . . .
C44 C 0.56150(11) 0.19213(12) 0.36105(8) 0.0288(4) Uani 1 1 d . . . . .
H44 H 0.593980 0.170673 0.385191 0.035 Uiso 1 1 calc R U . . .
C45 C 0.49540(12) 0.17047(14) 0.36763(9) 0.0371(5) Uani 1 1 d . . . . .
H45 H 0.483109 0.135252 0.396667 0.045 Uiso 1 1 calc R U . . .
C46 C 0.44712(11) 0.19946(15) 0.33248(11) 0.0410(5) Uani 1 1 d . . . . .
H46 H 0.401889 0.185039 0.337436 0.049 Uiso 1 1 calc R U . . .
C47 C 0.46601(11) 0.24994(15) 0.28989(10) 0.0379(5) Uani 1 1 d . . . . .
H47 H 0.433550 0.269212 0.265001 0.046 Uiso 1 1 calc R U . . .
C48 C 0.53151(10) 0.27240(13) 0.28335(8) 0.0308(4) Uani 1 1 d . . . . .
H48 H 0.543454 0.306988 0.253917 0.037 Uiso 1 1 calc R U . . .
C49 C 0.65766(9) 0.36824(12) 0.31062(7) 0.0224(4) Uani 1 1 d . . . . .
H49 H 0.623269 0.407061 0.295278 0.027 Uiso 1 1 calc R U . . .
C50 C 0.72187(9) 0.39479(11) 0.32649(7) 0.0225(4) Uani 1 1 d . . . . .
C51 C 0.73817(10) 0.48458(12) 0.33514(8) 0.0253(4) Uani 1 1 d . . . . .
C52 C 0.70703(11) 0.54866(13) 0.30516(9) 0.0336(5) Uani 1 1 d . . . . .
H52 H 0.677201 0.533644 0.277165 0.040 Uiso 1 1 calc R U . . .
C53 C 0.71910(14) 0.63325(14) 0.31575(10) 0.0442(6) Uani 1 1 d . . . . .
H53 H 0.697287 0.675599 0.295156 0.053 Uiso 1 1 calc R U . . .
C54 C 0.76271(14) 0.65675(14) 0.35612(11) 0.0476(6) Uani 1 1 d . . . . .
H54 H 0.771092 0.714927 0.363114 0.057 Uiso 1 1 calc R U . . .
C55 C 0.79389(13) 0.59486(14) 0.38611(10) 0.0414(5) Uani 1 1 d . . . . .
H55 H 0.824010 0.610551 0.413766 0.050 Uiso 1 1 calc R U . . .
C56 C 0.78143(11) 0.50960(13) 0.37605(8) 0.0306(4) Uani 1 1 d . . . . .
H56 H 0.802712 0.467712 0.397365 0.037 Uiso 1 1 calc R U . . .
C57 C 0.75702(9) 0.31831(11) 0.34273(7) 0.0197(3) Uani 1 1 d . . . . .
C58 C 0.82347(9) 0.28586(11) 0.33791(7) 0.0208(4) Uani 1 1 d . . . . .
C59 C 0.88836(9) 0.32836(12) 0.34135(7) 0.0229(4) Uani 1 1 d . . . . .
C60 C 0.89936(10) 0.41047(12) 0.32224(7) 0.0269(4) Uani 1 1 d . . . . .
H60 H 0.863434 0.442185 0.307788 0.032 Uiso 1 1 calc R U . . .
C61 C 0.96244(12) 0.44606(14) 0.32422(8) 0.0355(5) Uani 1 1 d . . . . .
H61 H 0.968990 0.501973 0.311283 0.043 Uiso 1 1 calc R U . . .
C62 C 1.01548(11) 0.40132(16) 0.34467(9) 0.0396(5) Uani 1 1 d . . . . .
H62 H 1.058449 0.425906 0.345465 0.047 Uiso 1 1 calc R U . . .
C63 C 1.00564(11) 0.32031(16) 0.36404(9) 0.0380(5) Uani 1 1 d . . . . .
H63 H 1.041985 0.289024 0.378174 0.046 Uiso 1 1 calc R U . . .
C64 C 0.94285(10) 0.28460(13) 0.36288(8) 0.0288(4) Uani 1 1 d . . . . .
H64 H 0.936630 0.229328 0.376974 0.035 Uiso 1 1 calc R U . . .
C65 C 0.66383(13) 0.43553(18) 0.48386(15) 0.0617(8) Uani 1 1 d . . . . .
H65A H 0.674994 0.480219 0.510180 0.074 Uiso 1 1 calc R U . . .
H65B H 0.672226 0.457783 0.447580 0.074 Uiso 1 1 calc R U . . .
C66 C 0.70489(14) 0.35809(18) 0.49402(15) 0.0621(8) Uani 1 1 d . . . . .
H66A H 0.743437 0.356439 0.469862 0.075 Uiso 1 1 calc R U . . .
H66B H 0.721112 0.356870 0.531450 0.075 Uiso 1 1 calc R U . . .
C67 C 0.65989(14) 0.28619(17) 0.48332(14) 0.0544(7) Uani 1 1 d . . . . .
H67A H 0.660655 0.245847 0.513595 0.065 Uiso 1 1 calc R U . . .
H67B H 0.673292 0.255824 0.450554 0.065 Uiso 1 1 calc R U . . .
C68 C 0.59211(14) 0.32356(17) 0.47637(13) 0.0552(7) Uani 1 1 d . . . . .
H68A H 0.576370 0.315746 0.439127 0.066 Uiso 1 1 calc R U . . .
H68B H 0.560460 0.295385 0.500573 0.066 Uiso 1 1 calc R U . . .
C69 C 0.52968(18) 0.4771(2) 0.36905(10) 0.0752(12) Uani 1 1 d . . . . .
H69A H 0.519780 0.415823 0.366589 0.090 Uiso 1 1 calc R U . . .
H69B H 0.577116 0.484171 0.378434 0.090 Uiso 1 1 calc R U . . .
C70 C 0.51442(19) 0.5196(3) 0.31757(12) 0.0821(13) Uani 1 1 d . . . . .
H70A H 0.501469 0.477645 0.290017 0.099 Uiso 1 1 calc R U . . .
H70B H 0.553313 0.551739 0.304772 0.099 Uiso 1 1 calc R U . . .
C71 C 0.45749(19) 0.5787(3) 0.32948(12) 0.0805(12) Uani 1 1 d . . . . .
H71A H 0.472794 0.638076 0.332606 0.097 Uiso 0.443(10) 1 calc R U P A 1
H71B H 0.422610 0.575177 0.301507 0.097 Uiso 0.443(10) 1 calc R U P A 1
H71C H 0.462133 0.632405 0.309453 0.097 Uiso 0.557(10) 1 calc R U P A 2
H71D H 0.414662 0.552163 0.319573 0.097 Uiso 0.557(10) 1 calc R U P A 2
C72 C 0.4342(4) 0.5474(7) 0.3795(3) 0.051(2) Uani 0.443(10) 1 d . . P A 1
H72A H 0.412655 0.593481 0.399841 0.061 Uiso 0.443(10) 1 calc R U P A 1
H72B H 0.401296 0.501713 0.373585 0.061 Uiso 0.443(10) 1 calc R U P A 1
C72A C 0.4609(3) 0.5930(4) 0.38333(18) 0.0440(15) Uani 0.557(10) 1 d . . P A 2
H72C H 0.416161 0.604363 0.397573 0.053 Uiso 0.557(10) 1 calc R U P A 2
H72D H 0.489441 0.642648 0.391026 0.053 Uiso 0.557(10) 1 calc R U P A 2
O3 O 0.5660(7) 0.6277(9) 0.4926(4) 0.046(2) Uani 0.443(10) 1 d . . P A 1
C73 C 0.6116(5) 0.6498(7) 0.4552(5) 0.052(2) Uani 0.443(10) 1 d . . P A 1
H73A H 0.594999 0.696305 0.432091 0.063 Uiso 0.443(10) 1 calc R U P A 1
H73B H 0.623712 0.600883 0.432546 0.063 Uiso 0.443(10) 1 calc R U P A 1
C74 C 0.6730(7) 0.6802(9) 0.4914(7) 0.067(4) Uani 0.443(10) 1 d . . P A 1
H74A H 0.709828 0.639065 0.489259 0.080 Uiso 0.443(10) 1 calc R U P A 1
H74B H 0.689101 0.736223 0.479390 0.080 Uiso 0.443(10) 1 calc R U P A 1
C75 C 0.6471(7) 0.6858(11) 0.5490(6) 0.085(4) Uani 0.443(10) 1 d . . P A 1
H75A H 0.663840 0.638553 0.571369 0.102 Uiso 0.443(10) 1 calc R U P A 1
H75B H 0.658811 0.740415 0.565999 0.102 Uiso 0.443(10) 1 calc R U P A 1
C76 C 0.5792(5) 0.6791(7) 0.5394(4) 0.069(3) Uani 0.443(10) 1 d . . P A 1
H76A H 0.560167 0.736290 0.533993 0.083 Uiso 0.443(10) 1 calc R U P A 1
H76B H 0.557555 0.653312 0.570773 0.083 Uiso 0.443(10) 1 calc R U P A 1
O3A O 0.5695(6) 0.6168(8) 0.5099(3) 0.0513(19) Uani 0.557(10) 1 d . . P A 2
C73A C 0.5898(9) 0.6738(10) 0.4682(6) 0.146(7) Uani 0.557(10) 1 d . . P A 2
H73C H 0.580510 0.647003 0.433160 0.175 Uiso 0.557(10) 1 calc R U P A 2
H73D H 0.562856 0.726048 0.470316 0.175 Uiso 0.557(10) 1 calc R U P A 2
C74A C 0.6552(7) 0.6952(10) 0.4707(6) 0.109(5) Uani 0.557(10) 1 d . . P A 2
H74C H 0.661896 0.755623 0.461747 0.131 Uiso 0.557(10) 1 calc R U P A 2
H74D H 0.681859 0.659768 0.446372 0.131 Uiso 0.557(10) 1 calc R U P A 2
C75A C 0.6719(6) 0.6785(7) 0.5258(6) 0.081(4) Uani 0.557(10) 1 d . . P A 2
H75C H 0.683221 0.731976 0.544439 0.097 Uiso 0.557(10) 1 calc R U P A 2
H75D H 0.710617 0.640084 0.528129 0.097 Uiso 0.557(10) 1 calc R U P A 2
C76A C 0.6104(5) 0.6364(6) 0.5523(3) 0.079(2) Uani 0.557(10) 1 d . . P A 2
H76C H 0.623296 0.584711 0.572207 0.095 Uiso 0.557(10) 1 calc R U P A 2
H76D H 0.588387 0.676164 0.577009 0.095 Uiso 0.557(10) 1 calc R U P A 2
C77 C 0.86499(13) 0.87195(18) 0.49794(15) 0.0592(8) Uani 1 1 d . . . . .
H77A H 0.844203 0.897523 0.465808 0.071 Uiso 0.792(15) 1 calc R U P B 1
H77B H 0.848679 0.901960 0.529957 0.071 Uiso 0.792(15) 1 calc R U P B 1
H77C H 0.850221 0.875699 0.535469 0.071 Uiso 0.208(15) 1 calc R U P B 2
H77D H 0.844083 0.918402 0.477259 0.071 Uiso 0.208(15) 1 calc R U P B 2
C78 C 0.8488(4) 0.7774(5) 0.5012(4) 0.068(2) Uani 0.792(15) 1 d . . P B 1
H78A H 0.851031 0.756315 0.538361 0.082 Uiso 0.792(15) 1 calc R U P B 1
H78B H 0.804709 0.764593 0.485587 0.082 Uiso 0.792(15) 1 calc R U P B 1
C79 C 0.9047(2) 0.7414(3) 0.4673(4) 0.0550(16) Uani 0.792(15) 1 d . . P B 1
H79A H 0.912319 0.680700 0.475042 0.066 Uiso 0.792(15) 1 calc R U P B 1
H79B H 0.895348 0.748553 0.428629 0.066 Uiso 0.792(15) 1 calc R U P B 1
C78A C 0.8479(16) 0.7918(19) 0.4756(16) 0.073(8) Uani 0.208(15) 1 d . . P B 2
H78C H 0.847203 0.793175 0.436038 0.088 Uiso 0.208(15) 1 calc R U P B 2
H78D H 0.804801 0.770915 0.488773 0.088 Uiso 0.208(15) 1 calc R U P B 2
C79A C 0.9073(11) 0.7383(10) 0.4979(11) 0.065(6) Uani 0.208(15) 1 d . . P B 2
H79C H 0.903870 0.728991 0.536916 0.078 Uiso 0.208(15) 1 calc R U P B 2
H79D H 0.911131 0.682979 0.479549 0.078 Uiso 0.208(15) 1 calc R U P B 2
C80 C 0.96196(13) 0.79441(15) 0.48492(12) 0.0466(6) Uani 1 1 d . . . . .
H80A H 0.982498 0.770662 0.517710 0.056 Uiso 0.792(15) 1 calc R U P B 1
H80B H 0.995915 0.797000 0.456671 0.056 Uiso 0.792(15) 1 calc R U P B 1
H80C H 1.001079 0.782907 0.507939 0.056 Uiso 0.208(15) 1 calc R U P B 2
H80D H 0.974748 0.788303 0.447032 0.056 Uiso 0.208(15) 1 calc R U P B 2
C81 C 0.86414(11) 1.10467(15) 0.45872(8) 0.0362(5) Uani 1 1 d . . . . .
H81A H 0.830900 1.060237 0.450702 0.043 Uiso 1 1 calc R U . . .
H81B H 0.893994 1.110402 0.427769 0.043 Uiso 1 1 calc R U . . .
C82 C 0.83074(13) 1.18759(16) 0.47066(9) 0.0419(6) Uani 1 1 d . . . . .
H82A H 0.789720 1.194580 0.449122 0.050 Uiso 1 1 calc R U . . .
H82B H 0.860659 1.236018 0.463859 0.050 Uiso 1 1 calc R U . . .
C83 C 0.81534(14) 1.17940(18) 0.52994(9) 0.0474(7) Uani 1 1 d . . . . .
H83A H 0.820629 1.234541 0.548318 0.057 Uiso 1 1 calc R U . . .
H83B H 0.769509 1.158840 0.535184 0.057 Uiso 1 1 calc R U . . .
C84 C 0.86487(12) 1.11613(15) 0.55065(8) 0.0372(5) Uani 1 1 d . . . . .
H84A H 0.895526 1.143577 0.576439 0.045 Uiso 1 1 calc R U . . .
H84B H 0.841835 1.069282 0.569093 0.045 Uiso 1 1 calc R U . . .
C85 C 1.02373(15) 1.05220(19) 0.63221(10) 0.0524(7) Uani 1 1 d . . . . .
H85A H 0.991013 1.098739 0.634537 0.063 Uiso 1 1 calc R U . . .
H85B H 1.066708 1.076062 0.620801 0.063 Uiso 1 1 calc R U . . .
C86 C 1.03114(13) 1.0074(2) 0.68601(10) 0.0583(8) Uani 1 1 d . . . . .
H86A H 1.077873 0.991312 0.692777 0.070 Uiso 1 1 calc R U . . .
H86B H 1.016033 1.044387 0.715441 0.070 Uiso 1 1 calc R U . . .
C87 C 0.98756(15) 0.92941(19) 0.68119(10) 0.0556(7) Uani 1 1 d . . . . .
H87A H 1.014077 0.876971 0.684996 0.067 Uiso 1 1 calc R U . . .
H87B H 0.952504 0.929666 0.708605 0.067 Uiso 1 1 calc R U . . .
C88 C 0.95798(13) 0.93652(17) 0.62560(10) 0.0453(6) Uani 1 1 d . . . . .
H88A H 0.954292 0.879849 0.608920 0.054 Uiso 1 1 calc R U . . .
H88B H 0.913248 0.962102 0.627063 0.054 Uiso 1 1 calc R U . . .
C91 C 0.40820(15) 0.0357(2) 0.48378(12) 0.0580(7) Uani 1 1 d . . . . .
H91A H 0.454625 0.051367 0.492247 0.070 Uiso 1 1 calc R U . . .
H91B H 0.403557 0.029843 0.444559 0.070 Uiso 1 1 calc R U . . .
C92 C 0.39085(19) -0.0454(2) 0.51050(15) 0.0762(11) Uani 1 1 d . . . . .
H92A H 0.381766 -0.090101 0.483682 0.091 Uiso 1 1 calc R U . . .
H92B H 0.427572 -0.064455 0.534077 0.091 Uiso 1 1 calc R U . . .
C93 C 0.33232(19) -0.0280(3) 0.54131(18) 0.0889(12) Uani 1 1 d . . . . .
H93A H 0.294166 -0.060656 0.527168 0.107 Uiso 1 1 calc R U . . .
H93B H 0.339642 -0.043936 0.579145 0.107 Uiso 1 1 calc R U . . .
C94 C 0.3198(2) 0.0597(3) 0.53709(18) 0.1106(19) Uani 1 1 d . . . . .
H94A H 0.274135 0.068753 0.523544 0.133 Uiso 1 1 calc R U . . .
H94B H 0.323430 0.086046 0.572876 0.133 Uiso 1 1 calc R U . . .
C95 C 0.86260(18) 0.52189(19) 0.53315(12) 0.0620(8) Uani 1 1 d . . . . .
H95A H 0.813962 0.524200 0.527856 0.074 Uiso 1 1 calc R U . . .
H95B H 0.876481 0.572407 0.553836 0.074 Uiso 1 1 calc R U . . .
C96 C 0.88157(15) 0.44221(17) 0.56296(10) 0.0509(7) Uani 1 1 d . . . . .
H96A H 0.899947 0.455783 0.598739 0.061 Uiso 1 1 calc R U . . .
H96B H 0.842845 0.404358 0.567111 0.061 Uiso 1 1 calc R U . . .
C97 C 0.93281(15) 0.40234(18) 0.52855(11) 0.0524(6) Uani 1 1 d . . . . .
H97A H 0.978011 0.418244 0.540522 0.063 Uiso 1 1 calc R U . . .
H97B H 0.928785 0.339848 0.528785 0.063 Uiso 1 1 calc R U . . .
C98 C 0.91782(17) 0.43739(18) 0.47455(10) 0.0568(7) Uani 1 1 d . . . . .
H98A H 0.958177 0.438171 0.452365 0.068 Uiso 1 1 calc R U . . .
H98B H 0.883537 0.402919 0.456199 0.068 Uiso 1 1 calc R U . . .
O1 O 0.59666(8) 0.41151(10) 0.48873(6) 0.0376(3) Uani 1 1 d . . . . .
O2 O 0.48923(9) 0.51595(13) 0.40824(6) 0.0510(5) Uani 1 1 d . . . . .
O4 O 0.93547(8) 0.87707(10) 0.49511(8) 0.0438(4) Uani 1 1 d . . . . .
O5 O 0.90103(7) 1.08401(9) 0.50601(5) 0.0311(3) Uani 1 1 d . . . . .
O6 O 1.00159(8) 0.98916(11) 0.59560(6) 0.0394(4) Uani 1 1 d . . . . .
O7 O 0.36485(13) 0.09827(15) 0.50255(10) 0.0767(7) Uani 1 1 d . . . . .
O8 O 0.89452(12) 0.52078(12) 0.48342(7) 0.0590(5) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.500000 0.500000 0.0288(2) Uani 1 2 d S . P A .
Na2 Na 1.000000 1.000000 0.500000 0.0241(2) Uani 1 2 d S . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 '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
C25 Yb1 C25 150.63(8) 2 . ?
C25 Yb1 C9 35.58(6) 2 2 ?
C25 Yb1 C9 158.10(6) . 2 ?
C25 Yb1 C9 158.10(6) 2 . ?
C25 Yb1 C9 35.58(6) . . ?
C9 Yb1 C9 153.89(8) 2 . ?
C25 Yb1 C26 32.53(6) 2 2 ?
C25 Yb1 C26 145.15(6) . 2 ?
C9 Yb1 C26 54.95(6) 2 2 ?
C9 Yb1 C26 126.46(6) . 2 ?
C25 Yb1 C26 145.15(6) 2 . ?
C25 Yb1 C26 32.53(6) . . ?
C9 Yb1 C26 126.46(6) 2 . ?
C9 Yb1 C26 54.95(6) . . ?
C26 Yb1 C26 174.93(8) 2 . ?
C25 Yb1 C18 32.82(6) 2 2 ?
C25 Yb1 C18 120.09(6) . 2 ?
C9 Yb1 C18 55.02(5) 2 2 ?
C9 Yb1 C18 151.08(6) . 2 ?
C26 Yb1 C18 60.70(6) 2 2 ?
C26 Yb1 C18 115.49(6) . 2 ?
C25 Yb1 C18 120.10(6) 2 . ?
C25 Yb1 C18 32.82(5) . . ?
C9 Yb1 C18 151.09(6) 2 . ?
C9 Yb1 C18 55.02(5) . . ?
C26 Yb1 C18 115.49(6) 2 . ?
C26 Yb1 C18 60.70(6) . . ?
C18 Yb1 C18 96.11(7) 2 . ?
C25 Yb1 C2 154.35(6) 2 . ?
C25 Yb1 C2 55.00(6) . . ?
C9 Yb1 C2 123.41(6) 2 . ?
C9 Yb1 C2 32.57(5) . . ?
C26 Yb1 C2 132.06(6) 2 . ?
C26 Yb1 C2 52.21(6) . . ?
C18 Yb1 C2 165.58(6) 2 . ?
C18 Yb1 C2 84.01(5) . . ?
C25 Yb1 C2 55.00(6) 2 2 ?
C25 Yb1 C2 154.35(6) . 2 ?
C9 Yb1 C2 32.57(5) 2 2 ?
C9 Yb1 C2 123.41(6) . 2 ?
C26 Yb1 C2 52.21(5) 2 2 ?
C26 Yb1 C2 132.06(6) . 2 ?
C18 Yb1 C2 84.02(5) 2 2 ?
C18 Yb1 C2 165.58(6) . 2 ?
C2 Yb1 C2 99.45(8) . 2 ?
C25 Yb1 C10 54.91(6) 2 2 ?
C25 Yb1 C10 125.93(6) . 2 ?
C9 Yb1 C10 32.46(6) 2 2 ?
C9 Yb1 C10 146.42(6) . 2 ?
C26 Yb1 C10 83.75(6) 2 2 ?
C26 Yb1 C10 96.37(6) . 2 ?
C18 Yb1 C10 52.02(5) 2 2 ?
C18 Yb1 C10 130.31(5) . 2 ?
C2 Yb1 C10 117.72(6) . 2 ?
C2 Yb1 C10 60.29(6) 2 2 ?
C25 Yb1 C10 125.93(6) 2 . ?
C25 Yb1 C10 54.91(6) . . ?
C9 Yb1 C10 146.42(6) 2 . ?
C9 Yb1 C10 32.46(6) . . ?
C26 Yb1 C10 96.37(6) 2 . ?
C26 Yb1 C10 83.75(6) . . ?
C18 Yb1 C10 130.31(5) 2 . ?
C18 Yb1 C10 52.02(5) . . ?
C2 Yb1 C10 60.29(6) . . ?
C2 Yb1 C10 117.72(6) 2 . ?
C10 Yb1 C10 177.30(7) 2 . ?
C2 C1 C26 112.02(16) . . ?
C2 C1 Yb1 69.82(10) . . ?
C26 C1 Yb1 69.65(10) . . ?
C2 C1 H1 123.9 . . ?
C26 C1 H1 123.9 . . ?
Yb1 C1 H1 123.9 . . ?
C1 C2 C9 106.14(15) . . ?
C1 C2 C3 122.73(16) . . ?
C9 C2 C3 131.09(17) . . ?
C1 C2 Yb1 80.37(11) . . ?
C9 C2 Yb1 63.35(9) . . ?
C3 C2 Yb1 123.28(12) . . ?
C8 C3 C4 117.74(18) . . ?
C8 C3 C2 122.91(17) . . ?
C4 C3 C2 119.31(18) . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 120.9(2) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C2 C9 C10 136.84(16) . . ?
C2 C9 C25 107.76(15) . . ?
C10 C9 C25 108.04(15) . . ?
C2 C9 Yb1 84.08(10) . . ?
C10 C9 Yb1 84.85(10) . . ?
C25 C9 Yb1 71.90(9) . . ?
C17 C10 C9 106.04(16) . . ?
C17 C10 C11 122.46(17) . . ?
C9 C10 C11 129.73(16) . . ?
C17 C10 Yb1 78.67(10) . . ?
C9 C10 Yb1 62.69(9) . . ?
C11 C10 Yb1 135.13(12) . . ?
C16 C11 C12 117.44(18) . . ?
C16 C11 C10 122.29(17) . . ?
C12 C11 C10 119.96(17) . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C18 C17 C10 112.18(16) . . ?
C18 C17 Yb1 70.54(10) . . ?
C10 C17 Yb1 71.39(10) . . ?
C18 C17 H17 123.9 . . ?
C10 C17 H17 123.9 . . ?
Yb1 C17 H17 123.9 . . ?
C17 C18 C25 106.21(15) . . ?
C17 C18 C19 123.03(16) . . ?
C25 C18 C19 129.08(17) . . ?
C17 C18 Yb1 79.47(10) . . ?
C25 C18 Yb1 63.05(9) . . ?
C19 C18 Yb1 133.70(12) . . ?
C24 C19 C20 117.48(17) . . ?
C24 C19 C18 120.94(17) . . ?
C20 C19 C18 121.38(17) . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 121.18(19) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C26 C25 C18 137.21(16) . . ?
C26 C25 C9 107.93(15) . . ?
C18 C25 C9 107.49(15) . . ?
C26 C25 Yb1 84.31(10) . . ?
C18 C25 Yb1 84.13(10) . . ?
C9 C25 Yb1 72.51(9) . . ?
C1 C26 C25 106.12(16) . . ?
C1 C26 C27 122.41(17) . . ?
C25 C26 C27 131.47(16) . . ?
C1 C26 Yb1 80.44(11) . . ?
C25 C26 Yb1 63.15(9) . . ?
C27 C26 Yb1 121.42(12) . . ?
C28 C27 C32 117.46(18) . . ?
C28 C27 C26 122.69(17) . . ?
C32 C27 C26 119.69(18) . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.1(2) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 121.0(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C57 Yb2 C57 152.98(8) . 2_655 ?
C57 Yb2 C41 157.38(6) . 2_655 ?
C57 Yb2 C41 35.59(6) 2_655 2_655 ?
C57 Yb2 C41 35.59(6) . . ?
C57 Yb2 C41 157.38(6) 2_655 . ?
C41 Yb2 C41 152.79(8) 2_655 . ?
C57 Yb2 C58 32.80(6) . . ?
C57 Yb2 C58 146.35(6) 2_655 . ?
C41 Yb2 C58 125.20(6) 2_655 . ?
C41 Yb2 C58 55.37(6) . . ?
C57 Yb2 C58 146.35(6) . 2_655 ?
C57 Yb2 C58 32.80(6) 2_655 2_655 ?
C41 Yb2 C58 55.37(6) 2_655 2_655 ?
C41 Yb2 C58 125.20(6) . 2_655 ?
C58 Yb2 C58 178.00(8) . 2_655 ?
C57 Yb2 C34 151.59(6) . 2_655 ?
C57 Yb2 C34 55.36(6) 2_655 2_655 ?
C41 Yb2 C34 32.96(6) 2_655 2_655 ?
C41 Yb2 C34 121.72(6) . 2_655 ?
C58 Yb2 C34 128.96(6) . 2_655 ?
C58 Yb2 C34 52.73(5) 2_655 2_655 ?
C57 Yb2 C34 55.36(6) . . ?
C57 Yb2 C34 151.59(6) 2_655 . ?
C41 Yb2 C34 121.72(6) 2_655 . ?
C41 Yb2 C34 32.96(6) . . ?
C58 Yb2 C34 52.73(5) . . ?
C58 Yb2 C34 128.96(6) 2_655 . ?
C34 Yb2 C34 96.49(8) 2_655 . ?
C57 Yb2 C50 122.07(6) . 2_655 ?
C57 Yb2 C50 32.87(6) 2_655 2_655 ?
C41 Yb2 C50 55.10(6) 2_655 2_655 ?
C41 Yb2 C50 152.04(6) . 2_655 ?
C58 Yb2 C50 117.67(6) . 2_655 ?
C58 Yb2 C50 60.82(6) 2_655 2_655 ?
C34 Yb2 C50 84.49(5) 2_655 2_655 ?
C34 Yb2 C50 167.72(6) . 2_655 ?
C57 Yb2 C50 32.87(6) . . ?
C57 Yb2 C50 122.07(6) 2_655 . ?
C41 Yb2 C50 152.04(6) 2_655 . ?
C41 Yb2 C50 55.10(6) . . ?
C58 Yb2 C50 60.82(6) . . ?
C58 Yb2 C50 117.67(6) 2_655 . ?
C34 Yb2 C50 167.72(6) 2_655 . ?
C34 Yb2 C50 84.49(5) . . ?
C50 Yb2 C50 97.18(8) 2_655 . ?
C57 Yb2 C42 55.01(6) . . ?
C57 Yb2 C42 125.48(6) 2_655 . ?
C41 Yb2 C42 146.65(6) 2_655 . ?
C41 Yb2 C42 32.60(6) . . ?
C58 Yb2 C42 84.25(6) . . ?
C58 Yb2 C42 95.78(6) 2_655 . ?
C34 Yb2 C42 117.95(6) 2_655 . ?
C34 Yb2 C42 60.74(6) . . ?
C50 Yb2 C42 129.36(6) 2_655 . ?
C50 Yb2 C42 52.09(5) . . ?
C57 Yb2 C42 125.48(6) . 2_655 ?
C57 Yb2 C42 55.01(6) 2_655 2_655 ?
C41 Yb2 C42 32.60(6) 2_655 2_655 ?
C41 Yb2 C42 146.65(6) . 2_655 ?
C58 Yb2 C42 95.78(6) . 2_655 ?
C58 Yb2 C42 84.25(6) 2_655 2_655 ?
C34 Yb2 C42 60.74(6) 2_655 2_655 ?
C34 Yb2 C42 117.95(6) . 2_655 ?
C50 Yb2 C42 52.09(5) 2_655 2_655 ?
C50 Yb2 C42 129.36(6) . 2_655 ?
C42 Yb2 C42 178.28(8) . 2_655 ?
C58 C33 C34 112.25(17) . . ?
C58 C33 Yb2 70.40(10) . . ?
C34 C33 Yb2 70.61(10) . . ?
C58 C33 H33 123.8 . . ?
C34 C33 H33 123.8 . . ?
Yb2 C33 H33 123.8 . . ?
C33 C34 C41 105.92(16) . . ?
C33 C34 C35 123.25(17) . . ?
C41 C34 C35 130.77(17) . . ?
C33 C34 Yb2 79.09(10) . . ?
C41 C34 Yb2 63.93(9) . . ?
C35 C34 Yb2 124.02(12) . . ?
C40 C35 C36 117.50(17) . . ?
C40 C35 C34 123.26(17) . . ?
C36 C35 C34 119.24(17) . . ?
C37 C36 C35 121.7(2) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 119.3(2) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 121.0(2) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 120.5(2) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C34 136.36(16) . . ?
C42 C41 C57 107.89(15) . . ?
C34 C41 C57 107.60(15) . . ?
C42 C41 Yb2 84.48(10) . . ?
C34 C41 Yb2 83.11(10) . . ?
C57 C41 Yb2 71.99(9) . . ?
C49 C42 C41 106.16(16) . . ?
C49 C42 C43 120.04(17) . . ?
C41 C42 C43 131.45(16) . . ?
C49 C42 Yb2 78.32(10) . . ?
C41 C42 Yb2 62.92(9) . . ?
C43 C42 Yb2 137.37(12) . . ?
C44 C43 C48 117.56(18) . . ?
C44 C43 C42 120.46(18) . . ?
C48 C43 C42 121.42(17) . . ?
C45 C44 C43 120.7(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 121.0(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 118.8(2) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 121.4(2) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C42 C49 C50 112.32(17) . . ?
C42 C49 Yb2 71.65(10) . . ?
C50 C49 Yb2 71.25(10) . . ?
C42 C49 H49 123.8 . . ?
C50 C49 H49 123.8 . . ?
Yb2 C49 H49 123.8 . . ?
C49 C50 C57 105.97(16) . . ?
C49 C50 C51 121.99(17) . . ?
C57 C50 C51 130.56(17) . . ?
C49 C50 Yb2 78.62(10) . . ?
C57 C50 Yb2 62.98(9) . . ?
C51 C50 Yb2 133.97(12) . . ?
C56 C51 C52 117.49(18) . . ?
C56 C51 C50 121.19(18) . . ?
C52 C51 C50 121.15(18) . . ?
C53 C52 C51 121.1(2) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 120.5(2) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.3(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 121.1(2) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C58 C57 C50 136.24(16) . . ?
C58 C57 C41 108.10(15) . . ?
C50 C57 C41 107.59(16) . . ?
C58 C57 Yb2 83.26(10) . . ?
C50 C57 Yb2 84.15(10) . . ?
C41 C57 Yb2 72.41(9) . . ?
C33 C58 C57 106.12(16) . . ?
C33 C58 C59 122.53(17) . . ?
C57 C58 C59 131.32(16) . . ?
C33 C58 Yb2 79.32(11) . . ?
C57 C58 Yb2 63.94(9) . . ?
C59 C58 Yb2 123.25(12) . . ?
C60 C59 C64 117.48(18) . . ?
C60 C59 C58 123.04(18) . . ?
C64 C59 C58 119.44(17) . . ?
C61 C60 C59 120.6(2) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C60 120.9(2) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 119.4(2) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C62 C63 C64 120.2(2) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C59 121.4(2) . . ?
C63 C64 H64 119.3 . . ?
C59 C64 H64 119.3 . . ?
O1 C65 C66 107.2(2) . . ?
O1 C65 H65A 110.3 . . ?
C66 C65 H65A 110.3 . . ?
O1 C65 H65B 110.3 . . ?
C66 C65 H65B 110.3 . . ?
H65A C65 H65B 108.5 . . ?
C67 C66 C65 105.0(2) . . ?
C67 C66 H66A 110.8 . . ?
C65 C66 H66A 110.8 . . ?
C67 C66 H66B 110.8 . . ?
C65 C66 H66B 110.8 . . ?
H66A C66 H66B 108.8 . . ?
C66 C67 C68 106.1(2) . . ?
C66 C67 H67A 110.5 . . ?
C68 C67 H67A 110.5 . . ?
C66 C67 H67B 110.5 . . ?
C68 C67 H67B 110.5 . . ?
H67A C67 H67B 108.7 . . ?
O1 C68 C67 107.5(2) . . ?
O1 C68 H68A 110.2 . . ?
C67 C68 H68A 110.2 . . ?
O1 C68 H68B 110.2 . . ?
C67 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
O2 C69 C70 106.8(2) . . ?
O2 C69 H69A 110.4 . . ?
C70 C69 H69A 110.4 . . ?
O2 C69 H69B 110.4 . . ?
C70 C69 H69B 110.4 . . ?
H69A C69 H69B 108.6 . . ?
C69 C70 C71 105.1(2) . . ?
C69 C70 H70A 110.7 . . ?
C71 C70 H70A 110.7 . . ?
C69 C70 H70B 110.7 . . ?
C71 C70 H70B 110.7 . . ?
H70A C70 H70B 108.8 . . ?
C72A C71 C70 105.4(3) . . ?
C72 C71 C70 102.5(4) . . ?
C72 C71 H71A 111.3 . . ?
C70 C71 H71A 111.3 . . ?
C72 C71 H71B 111.3 . . ?
C70 C71 H71B 111.3 . . ?
H71A C71 H71B 109.2 . . ?
C72A C71 H71C 110.7 . . ?
C70 C71 H71C 110.7 . . ?
C72A C71 H71D 110.7 . . ?
C70 C71 H71D 110.7 . . ?
H71C C71 H71D 108.8 . . ?
O2 C72 C71 107.7(5) . . ?
O2 C72 H72A 110.2 . . ?
C71 C72 H72A 110.2 . . ?
O2 C72 H72B 110.2 . . ?
C71 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?
C71 C72A O2 107.1(4) . . ?
C71 C72A H72C 110.3 . . ?
O2 C72A H72C 110.3 . . ?
C71 C72A H72D 110.3 . . ?
O2 C72A H72D 110.3 . . ?
H72C C72A H72D 108.5 . . ?
C73 O3 C76 107.0(11) . . ?
C73 O3 Na1 129.8(10) . . ?
C76 O3 Na1 120.1(7) . . ?
O3 C73 C74 102.1(12) . . ?
O3 C73 H73A 111.3 . . ?
C74 C73 H73A 111.3 . . ?
O3 C73 H73B 111.3 . . ?
C74 C73 H73B 111.3 . . ?
H73A C73 H73B 109.2 . . ?
C75 C74 C73 106.3(10) . . ?
C75 C74 H74A 110.5 . . ?
C73 C74 H74A 110.5 . . ?
C75 C74 H74B 110.5 . . ?
C73 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C76 C75 C74 100.1(9) . . ?
C76 C75 H75A 111.8 . . ?
C74 C75 H75A 111.8 . . ?
C76 C75 H75B 111.8 . . ?
C74 C75 H75B 111.8 . . ?
H75A C75 H75B 109.5 . . ?
C75 C76 O3 110.8(10) . . ?
C75 C76 H76A 109.5 . . ?
O3 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
O3 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C76A O3A C73A 104.3(10) . . ?
C76A O3A Na1 128.1(6) . . ?
C73A O3A Na1 126.3(8) . . ?
C74A C73A O3A 113.7(12) . . ?
C74A C73A H73C 108.8 . . ?
O3A C73A H73C 108.8 . . ?
C74A C73A H73D 108.8 . . ?
O3A C73A H73D 108.8 . . ?
H73C C73A H73D 107.7 . . ?
C73A C74A C75A 102.6(12) . . ?
C73A C74A H74C 111.3 . . ?
C75A C74A H74C 111.3 . . ?
C73A C74A H74D 111.3 . . ?
C75A C74A H74D 111.3 . . ?
H74C C74A H74D 109.2 . . ?
C74A C75A C76A 107.6(9) . . ?
C74A C75A H75C 110.2 . . ?
C76A C75A H75C 110.2 . . ?
C74A C75A H75D 110.2 . . ?
C76A C75A H75D 110.2 . . ?
H75C C75A H75D 108.5 . . ?
O3A C76A C75A 104.0(8) . . ?
O3A C76A H76C 110.9 . . ?
C75A C76A H76C 110.9 . . ?
O3A C76A H76D 110.9 . . ?
C75A C76A H76D 110.9 . . ?
H76C C76A H76D 109.0 . . ?
C78A C77 O4 105.6(14) . . ?
O4 C77 C78 105.7(4) . . ?
O4 C77 H77A 110.6 . . ?
C78 C77 H77A 110.6 . . ?
O4 C77 H77B 110.6 . . ?
C78 C77 H77B 110.6 . . ?
H77A C77 H77B 108.7 . . ?
C78A C77 H77C 110.6 . . ?
O4 C77 H77C 110.6 . . ?
C78A C77 H77D 110.6 . . ?
O4 C77 H77D 110.6 . . ?
H77C C77 H77D 108.8 . . ?
C79 C78 C77 100.1(5) . . ?
C79 C78 H78A 111.7 . . ?
C77 C78 H78A 111.7 . . ?
C79 C78 H78B 111.7 . . ?
C77 C78 H78B 111.7 . . ?
H78A C78 H78B 109.5 . . ?
C80 C79 C78 101.5(5) . . ?
C80 C79 H79A 111.5 . . ?
C78 C79 H79A 111.5 . . ?
C80 C79 H79B 111.5 . . ?
C78 C79 H79B 111.5 . . ?
H79A C79 H79B 109.3 . . ?
C77 C78A C79A 99(2) . . ?
C77 C78A H78C 112.0 . . ?
C79A C78A H78C 112.0 . . ?
C77 C78A H78D 112.0 . . ?
C79A C78A H78D 112.0 . . ?
H78C C78A H78D 109.6 . . ?
C80 C79A C78A 99.8(16) . . ?
C80 C79A H79C 111.8 . . ?
C78A C79A H79C 111.8 . . ?
C80 C79A H79D 111.8 . . ?
C78A C79A H79D 111.8 . . ?
H79C C79A H79D 109.5 . . ?
O4 C80 C79A 103.3(9) . . ?
O4 C80 C79 105.9(2) . . ?
O4 C80 H80A 110.6 . . ?
C79 C80 H80A 110.6 . . ?
O4 C80 H80B 110.6 . . ?
C79 C80 H80B 110.6 . . ?
H80A C80 H80B 108.7 . . ?
O4 C80 H80C 111.1 . . ?
C79A C80 H80C 111.1 . . ?
O4 C80 H80D 111.1 . . ?
C79A C80 H80D 111.1 . . ?
H80C C80 H80D 109.1 . . ?
O5 C81 C82 105.36(17) . . ?
O5 C81 H81A 110.7 . . ?
C82 C81 H81A 110.7 . . ?
O5 C81 H81B 110.7 . . ?
C82 C81 H81B 110.7 . . ?
H81A C81 H81B 108.8 . . ?
C81 C82 C83 102.43(18) . . ?
C81 C82 H82A 111.3 . . ?
C83 C82 H82A 111.3 . . ?
C81 C82 H82B 111.3 . . ?
C83 C82 H82B 111.3 . . ?
H82A C82 H82B 109.2 . . ?
C84 C83 C82 104.57(18) . . ?
C84 C83 H83A 110.8 . . ?
C82 C83 H83A 110.8 . . ?
C84 C83 H83B 110.8 . . ?
C82 C83 H83B 110.8 . . ?
H83A C83 H83B 108.9 . . ?
O5 C84 C83 107.94(17) . . ?
O5 C84 H84A 110.1 . . ?
C83 C84 H84A 110.1 . . ?
O5 C84 H84B 110.1 . . ?
C83 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
O6 C85 C86 105.8(2) . . ?
O6 C85 H85A 110.6 . . ?
C86 C85 H85A 110.6 . . ?
O6 C85 H85B 110.6 . . ?
C86 C85 H85B 110.6 . . ?
H85A C85 H85B 108.7 . . ?
C87 C86 C85 104.7(2) . . ?
C87 C86 H86A 110.8 . . ?
C85 C86 H86A 110.8 . . ?
C87 C86 H86B 110.8 . . ?
C85 C86 H86B 110.8 . . ?
H86A C86 H86B 108.9 . . ?
C88 C87 C86 103.7(2) . . ?
C88 C87 H87A 111.0 . . ?
C86 C87 H87A 111.0 . . ?
C88 C87 H87B 111.0 . . ?
C86 C87 H87B 111.0 . . ?
H87A C87 H87B 109.0 . . ?
O6 C88 C87 106.7(2) . . ?
O6 C88 H88A 110.4 . . ?
C87 C88 H88A 110.4 . . ?
O6 C88 H88B 110.4 . . ?
C87 C88 H88B 110.4 . . ?
H88A C88 H88B 108.6 . . ?
O7 C91 C92 107.8(2) . . ?
O7 C91 H91A 110.2 . . ?
C92 C91 H91A 110.2 . . ?
O7 C91 H91B 110.2 . . ?
C92 C91 H91B 110.2 . . ?
H91A C91 H91B 108.5 . . ?
C93 C92 C91 105.8(3) . . ?
C93 C92 H92A 110.6 . . ?
C91 C92 H92A 110.6 . . ?
C93 C92 H92B 110.6 . . ?
C91 C92 H92B 110.6 . . ?
H92A C92 H92B 108.7 . . ?
C94 C93 C92 107.1(3) . . ?
C94 C93 H93A 110.3 . . ?
C92 C93 H93A 110.3 . . ?
C94 C93 H93B 110.3 . . ?
C92 C93 H93B 110.3 . . ?
H93A C93 H93B 108.5 . . ?
O7 C94 C93 110.9(3) . . ?
O7 C94 H94A 109.5 . . ?
C93 C94 H94A 109.5 . . ?
O7 C94 H94B 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 108.0 . . ?
O8 C95 C96 108.1(2) . . ?
O8 C95 H95A 110.1 . . ?
C96 C95 H95A 110.1 . . ?
O8 C95 H95B 110.1 . . ?
C96 C95 H95B 110.1 . . ?
H95A C95 H95B 108.4 . . ?
C97 C96 C95 103.9(2) . . ?
C97 C96 H96A 111.0 . . ?
C95 C96 H96A 111.0 . . ?
C97 C96 H96B 111.0 . . ?
C95 C96 H96B 111.0 . . ?
H96A C96 H96B 109.0 . . ?
C98 C97 C96 103.4(2) . . ?
C98 C97 H97A 111.1 . . ?
C96 C97 H97A 111.1 . . ?
C98 C97 H97B 111.1 . . ?
C96 C97 H97B 111.1 . . ?
H97A C97 H97B 109.1 . . ?
O8 C98 C97 105.6(2) . . ?
O8 C98 H98A 110.6 . . ?
C97 C98 H98A 110.6 . . ?
O8 C98 H98B 110.6 . . ?
C97 C98 H98B 110.6 . . ?
H98A C98 H98B 108.8 . . ?
C65 O1 C68 107.6(2) . . ?
C65 O1 Na1 129.06(15) . . ?
C68 O1 Na1 122.54(15) . . ?
C72 O2 C69 104.8(3) . . ?
C69 O2 C72A 106.6(2) . . ?
C72 O2 Na1 127.6(3) . . ?
C69 O2 Na1 126.00(15) . . ?
C72A O2 Na1 122.6(2) . . ?
C77 O4 C80 109.30(18) . . ?
C77 O4 Na2 126.79(14) . . ?
C80 O4 Na2 123.78(14) . . ?
C81 O5 C84 107.46(15) . . ?
C81 O5 Na2 120.03(11) . . ?
C84 O5 Na2 132.33(12) . . ?
C85 O6 C88 105.06(19) . . ?
C85 O6 Na2 126.45(16) . . ?
C88 O6 Na2 124.27(14) . . ?
C94 O7 C91 108.1(3) . . ?
C95 O8 C98 107.8(2) . . ?
O2 Na1 O2 180.00(10) 3_666 . ?
O2 Na1 O3A 86.0(2) 3_666 . ?
O2 Na1 O3A 94.0(2) . . ?
O2 Na1 O3A 94.0(2) 3_666 3_666 ?
O2 Na1 O3A 86.0(2) . 3_666 ?
O2 Na1 O1 89.10(5) 3_666 . ?
O2 Na1 O1 90.90(5) . . ?
O3A Na1 O1 89.1(3) . . ?
O3A Na1 O1 90.9(3) 3_666 . ?
O2 Na1 O1 90.90(5) 3_666 3_666 ?
O2 Na1 O1 89.10(5) . 3_666 ?
O1 Na1 O1 180.00(8) . 3_666 ?
O2 Na1 O3 83.1(2) 3_666 3_666 ?
O2 Na1 O3 96.9(2) . 3_666 ?
O1 Na1 O3 88.4(4) . 3_666 ?
O1 Na1 O3 91.6(4) 3_666 3_666 ?
O2 Na1 O3 96.9(2) 3_666 . ?
O2 Na1 O3 83.1(2) . . ?
O1 Na1 O3 91.6(4) . . ?
O1 Na1 O3 88.4(4) 3_666 . ?
O3 Na1 O3 180.0 3_666 . ?
O4 Na2 O4 180.0 . 3_776 ?
O4 Na2 O6 89.74(6) . . ?
O4 Na2 O6 90.26(6) 3_776 . ?
O4 Na2 O6 90.26(6) . 3_776 ?
O4 Na2 O6 89.73(6) 3_776 3_776 ?
O6 Na2 O6 180.0 . 3_776 ?
O4 Na2 O5 90.08(5) . 3_776 ?
O4 Na2 O5 89.92(5) 3_776 3_776 ?
O6 Na2 O5 91.11(5) . 3_776 ?
O6 Na2 O5 88.89(5) 3_776 3_776 ?
O4 Na2 O5 89.92(5) . . ?
O4 Na2 O5 90.08(5) 3_776 . ?
O6 Na2 O5 88.88(5) . . ?
O6 Na2 O5 91.12(5) 3_776 . ?
O5 Na2 O5 180.0 3_776 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 C25 2.3899(16) 2 ?
Yb1 C25 2.3899(16) . ?
Yb1 C9 2.3980(16) 2 ?
Yb1 C9 2.3981(16) . ?
Yb1 C26 2.6654(18) 2 ?
Yb1 C26 2.6654(18) . ?
Yb1 C18 2.6670(17) 2 ?
Yb1 C18 2.6671(17) . ?
Yb1 C2 2.6690(18) . ?
Yb1 C2 2.6691(18) 2 ?
Yb1 C10 2.6881(18) 2 ?
Yb1 C10 2.6882(18) . ?
C1 C2 1.413(3) . ?
C1 C26 1.418(2) . ?
C1 H1 1.0000 . ?
C2 C9 1.445(2) . ?
C2 C3 1.476(2) . ?
C3 C8 1.391(3) . ?
C3 C4 1.402(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.449(2) . ?
C9 C25 1.463(2) . ?
C10 C17 1.416(2) . ?
C10 C11 1.466(3) . ?
C11 C16 1.401(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.414(3) . ?
C17 H17 1.0000 . ?
C18 C25 1.453(2) . ?
C18 C19 1.471(2) . ?
C19 C24 1.395(3) . ?
C19 C20 1.400(3) . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.441(3) . ?
C26 C27 1.470(3) . ?
C27 C28 1.400(3) . ?
C27 C32 1.403(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
Yb2 C57 2.3909(17) . ?
Yb2 C57 2.3909(17) 2_655 ?
Yb2 C41 2.3965(16) 2_655 ?
Yb2 C41 2.3965(16) . ?
Yb2 C58 2.6431(18) . ?
Yb2 C58 2.6432(18) 2_655 ?
Yb2 C34 2.6486(18) 2_655 ?
Yb2 C34 2.6486(18) . ?
Yb2 C50 2.6698(18) 2_655 ?
Yb2 C50 2.6699(18) . ?
Yb2 C42 2.6791(18) . ?
Yb2 C42 2.6792(18) 2_655 ?
C33 C58 1.414(2) . ?
C33 C34 1.416(3) . ?
C33 H33 1.0000 . ?
C34 C41 1.451(2) . ?
C34 C35 1.476(2) . ?
C35 C40 1.394(3) . ?
C35 C36 1.404(3) . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.450(3) . ?
C41 C57 1.463(2) . ?
C42 C49 1.412(2) . ?
C42 C43 1.469(3) . ?
C43 C44 1.399(3) . ?
C43 C48 1.401(3) . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.415(3) . ?
C49 H49 1.0000 . ?
C50 C57 1.457(2) . ?
C50 C51 1.471(2) . ?
C51 C56 1.397(3) . ?
C51 C52 1.405(3) . ?
C52 C53 1.383(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.442(3) . ?
C58 C59 1.473(3) . ?
C59 C60 1.400(3) . ?
C59 C64 1.402(3) . ?
C60 C61 1.392(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.377(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 O1 1.414(3) . ?
C65 C66 1.498(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.477(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.498(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O1 1.425(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O2 1.421(3) . ?
C69 C70 1.483(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.512(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72A 1.368(6) . ?
C71 C72 1.431(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C72 O2 1.408(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72A O2 1.480(5) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
O3 C73 1.364(16) . ?
O3 C76 1.448(14) . ?
O3 Na1 2.424(14) . ?
C73 C74 1.603(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.54(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.394(15) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O3A C76A 1.373(11) . ?
O3A C73A 1.440(13) . ?
O3A Na1 2.329(13) . ?
C73A C74A 1.363(18) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A C75A 1.442(17) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C75A C76A 1.561(14) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C77 C78A 1.43(3) . ?
C77 O4 1.427(3) . ?
C77 C78 1.529(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 H77C 0.9900 . ?
C77 H77D 0.9900 . ?
C78 C79 1.527(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.491(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C78A C79A 1.57(4) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C79A C80 1.454(19) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C80 O4 1.434(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 H80C 0.9900 . ?
C80 H80D 0.9900 . ?
C81 O5 1.430(2) . ?
C81 C82 1.504(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.525(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.502(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O5 1.433(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 O6 1.422(3) . ?
C85 C86 1.527(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.518(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.514(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 O6 1.429(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C91 O7 1.403(4) . ?
C91 C92 1.488(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.443(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.410(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 O7 1.400(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 O8 1.407(3) . ?
C95 C96 1.510(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.491(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.489(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O8 1.416(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
O1 Na1 2.4179(15) . ?
O2 Na1 2.3193(15) . ?
O4 Na2 2.3399(15) . ?
O5 Na2 2.4035(14) . ?
O6 Na2 2.3996(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 C1 C2 C9 -1.7(2) . . . . ?
Yb1 C1 C2 C9 -58.48(11) . . . . ?
C26 C1 C2 C3 -179.71(16) . . . . ?
Yb1 C1 C2 C3 123.54(17) . . . . ?
C26 C1 C2 Yb1 56.75(14) . . . . ?
C1 C2 C3 C8 -145.14(19) . . . . ?
C9 C2 C3 C8 37.4(3) . . . . ?
Yb1 C2 C3 C8 -44.5(2) . . . . ?
C1 C2 C3 C4 32.5(3) . . . . ?
C9 C2 C3 C4 -144.9(2) . . . . ?
Yb1 C2 C3 C4 133.13(16) . . . . ?
C8 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 C5 -177.28(19) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
C2 C3 C8 C7 177.47(18) . . . . ?
C6 C7 C8 C3 -0.1(3) . . . . ?
C1 C2 C9 C10 146.1(2) . . . . ?
C3 C2 C9 C10 -36.2(3) . . . . ?
Yb1 C2 C9 C10 76.0(2) . . . . ?
C1 C2 C9 C25 1.29(19) . . . . ?
C3 C2 C9 C25 179.03(18) . . . . ?
Yb1 C2 C9 C25 -68.83(11) . . . . ?
C1 C2 C9 Yb1 70.12(13) . . . . ?
C3 C2 C9 Yb1 -112.14(19) . . . . ?
C2 C9 C10 C17 -143.4(2) . . . . ?
C25 C9 C10 C17 1.30(19) . . . . ?
Yb1 C9 C10 C17 -67.76(12) . . . . ?
C2 C9 C10 C11 51.8(3) . . . . ?
C25 C9 C10 C11 -163.50(17) . . . . ?
Yb1 C9 C10 C11 127.44(18) . . . . ?
C2 C9 C10 Yb1 -75.7(2) . . . . ?
C25 C9 C10 Yb1 69.06(11) . . . . ?
C17 C10 C11 C16 42.1(3) . . . . ?
C9 C10 C11 C16 -155.25(19) . . . . ?
Yb1 C10 C11 C16 -65.9(2) . . . . ?
C17 C10 C11 C12 -131.31(19) . . . . ?
C9 C10 C11 C12 31.3(3) . . . . ?
Yb1 C10 C11 C12 120.70(18) . . . . ?
C16 C11 C12 C13 -1.3(3) . . . . ?
C10 C11 C12 C13 172.40(18) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
C10 C11 C16 C15 -172.5(2) . . . . ?
C9 C10 C17 C18 -1.9(2) . . . . ?
C11 C10 C17 C18 164.32(16) . . . . ?
Yb1 C10 C17 C18 -58.87(13) . . . . ?
C9 C10 C17 Yb1 57.01(11) . . . . ?
C11 C10 C17 Yb1 -136.81(17) . . . . ?
C10 C17 C18 C25 1.6(2) . . . . ?
Yb1 C17 C18 C25 -57.71(11) . . . . ?
C10 C17 C18 C19 -164.80(16) . . . . ?
Yb1 C17 C18 C19 135.84(17) . . . . ?
C10 C17 C18 Yb1 59.36(13) . . . . ?
C17 C18 C19 C24 142.60(19) . . . . ?
C25 C18 C19 C24 -20.6(3) . . . . ?
Yb1 C18 C19 C24 -108.75(19) . . . . ?
C17 C18 C19 C20 -32.0(3) . . . . ?
C25 C18 C19 C20 164.81(18) . . . . ?
Yb1 C18 C19 C20 76.6(2) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C18 C19 C20 C21 174.09(19) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C22 C23 C24 C19 0.8(3) . . . . ?
C20 C19 C24 C23 0.1(3) . . . . ?
C18 C19 C24 C23 -174.78(19) . . . . ?
C17 C18 C25 C26 143.9(2) . . . . ?
C19 C18 C25 C26 -50.8(3) . . . . ?
Yb1 C18 C25 C26 75.1(2) . . . . ?
C17 C18 C25 C9 -0.75(18) . . . . ?
C19 C18 C25 C9 164.59(17) . . . . ?
Yb1 C18 C25 C9 -69.57(11) . . . . ?
C17 C18 C25 Yb1 68.82(12) . . . . ?
C19 C18 C25 Yb1 -125.84(18) . . . . ?
C2 C9 C25 C26 -0.44(19) . . . . ?
C10 C9 C25 C26 -155.94(14) . . . . ?
Yb1 C9 C25 C26 -77.81(12) . . . . ?
C2 C9 C25 C18 155.15(14) . . . . ?
C10 C9 C25 C18 -0.35(19) . . . . ?
Yb1 C9 C25 C18 77.78(12) . . . . ?
C2 C9 C25 Yb1 77.37(12) . . . . ?
C10 C9 C25 Yb1 -78.13(12) . . . . ?
C2 C1 C26 C25 1.5(2) . . . . ?
Yb1 C1 C26 C25 58.31(11) . . . . ?
C2 C1 C26 C27 -178.13(16) . . . . ?
Yb1 C1 C26 C27 -121.28(17) . . . . ?
C2 C1 C26 Yb1 -56.85(14) . . . . ?
C18 C25 C26 C1 -145.1(2) . . . . ?
C9 C25 C26 C1 -0.59(19) . . . . ?
Yb1 C25 C26 C1 -70.12(13) . . . . ?
C18 C25 C26 C27 34.4(3) . . . . ?
C9 C25 C26 C27 178.95(18) . . . . ?
Yb1 C25 C26 C27 109.41(19) . . . . ?
C18 C25 C26 Yb1 -75.0(2) . . . . ?
C9 C25 C26 Yb1 69.54(11) . . . . ?
C1 C26 C27 C28 140.95(19) . . . . ?
C25 C26 C27 C28 -38.5(3) . . . . ?
Yb1 C26 C27 C28 41.9(2) . . . . ?
C1 C26 C27 C32 -34.4(3) . . . . ?
C25 C26 C27 C32 146.1(2) . . . . ?
Yb1 C26 C27 C32 -133.43(16) . . . . ?
C32 C27 C28 C29 2.3(3) . . . . ?
C26 C27 C28 C29 -173.09(18) . . . . ?
C27 C28 C29 C30 -1.9(3) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C27 -0.5(3) . . . . ?
C28 C27 C32 C31 -1.1(3) . . . . ?
C26 C27 C32 C31 174.42(19) . . . . ?
C58 C33 C34 C41 -0.5(2) . . . . ?
Yb2 C33 C34 C41 -58.64(11) . . . . ?
C58 C33 C34 C35 -178.16(16) . . . . ?
Yb2 C33 C34 C35 123.71(17) . . . . ?
C58 C33 C34 Yb2 58.13(13) . . . . ?
C33 C34 C35 C40 -155.38(18) . . . . ?
C41 C34 C35 C40 27.6(3) . . . . ?
Yb2 C34 C35 C40 -55.6(2) . . . . ?
C33 C34 C35 C36 23.8(3) . . . . ?
C41 C34 C35 C36 -153.23(19) . . . . ?
Yb2 C34 C35 C36 123.55(16) . . . . ?
C40 C35 C36 C37 0.3(3) . . . . ?
C34 C35 C36 C37 -178.94(19) . . . . ?
C35 C36 C37 C38 -0.9(3) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C36 C35 C40 C39 0.5(3) . . . . ?
C34 C35 C40 C39 179.68(18) . . . . ?
C38 C39 C40 C35 -0.6(3) . . . . ?
C33 C34 C41 C42 143.5(2) . . . . ?
C35 C34 C41 C42 -39.1(3) . . . . ?
Yb2 C34 C41 C42 74.5(2) . . . . ?
C33 C34 C41 C57 0.39(19) . . . . ?
C35 C34 C41 C57 177.79(17) . . . . ?
Yb2 C34 C41 C57 -68.59(11) . . . . ?
C33 C34 C41 Yb2 68.98(12) . . . . ?
C35 C34 C41 Yb2 -113.62(18) . . . . ?
C34 C41 C42 C49 -141.3(2) . . . . ?
C57 C41 C42 C49 1.68(19) . . . . ?
Yb2 C41 C42 C49 -67.37(13) . . . . ?
C34 C41 C42 C43 56.6(3) . . . . ?
C57 C41 C42 C43 -160.34(18) . . . . ?
Yb2 C41 C42 C43 130.61(19) . . . . ?
C34 C41 C42 Yb2 -74.0(2) . . . . ?
C57 C41 C42 Yb2 69.05(11) . . . . ?
C49 C42 C43 C44 -129.07(19) . . . . ?
C41 C42 C43 C44 30.9(3) . . . . ?
Yb2 C42 C43 C44 124.49(18) . . . . ?
C49 C42 C43 C48 42.2(3) . . . . ?
C41 C42 C43 C48 -157.86(19) . . . . ?
Yb2 C42 C43 C48 -64.3(3) . . . . ?
C48 C43 C44 C45 -2.6(3) . . . . ?
C42 C43 C44 C45 168.92(18) . . . . ?
C43 C44 C45 C46 1.3(3) . . . . ?
C44 C45 C46 C47 0.8(3) . . . . ?
C45 C46 C47 C48 -1.4(3) . . . . ?
C46 C47 C48 C43 0.0(3) . . . . ?
C44 C43 C48 C47 2.1(3) . . . . ?
C42 C43 C48 C47 -169.43(19) . . . . ?
C41 C42 C49 C50 -2.8(2) . . . . ?
C43 C42 C49 C50 161.71(16) . . . . ?
Yb2 C42 C49 C50 -59.84(13) . . . . ?
C41 C42 C49 Yb2 57.05(11) . . . . ?
C43 C42 C49 Yb2 -138.45(17) . . . . ?
C42 C49 C50 C57 2.7(2) . . . . ?
Yb2 C49 C50 C57 -57.34(11) . . . . ?
C42 C49 C50 C51 -164.74(16) . . . . ?
Yb2 C49 C50 C51 135.18(17) . . . . ?
C42 C49 C50 Yb2 60.08(13) . . . . ?
C49 C50 C51 C56 143.05(19) . . . . ?
C57 C50 C51 C56 -21.0(3) . . . . ?
Yb2 C50 C51 C56 -110.7(2) . . . . ?
C49 C50 C51 C52 -32.1(3) . . . . ?
C57 C50 C51 C52 163.79(19) . . . . ?
Yb2 C50 C51 C52 74.1(3) . . . . ?
C56 C51 C52 C53 0.3(3) . . . . ?
C50 C51 C52 C53 175.6(2) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
C53 C54 C55 C56 -0.3(4) . . . . ?
C54 C55 C56 C51 1.0(4) . . . . ?
C52 C51 C56 C55 -1.0(3) . . . . ?
C50 C51 C56 C55 -176.3(2) . . . . ?
C49 C50 C57 C58 141.8(2) . . . . ?
C51 C50 C57 C58 -52.2(3) . . . . ?
Yb2 C50 C57 C58 73.9(2) . . . . ?
C49 C50 C57 C41 -1.55(19) . . . . ?
C51 C50 C57 C41 164.44(18) . . . . ?
Yb2 C50 C57 C41 -69.45(11) . . . . ?
C49 C50 C57 Yb2 67.90(13) . . . . ?
C51 C50 C57 Yb2 -126.11(19) . . . . ?
C42 C41 C57 C58 -154.33(15) . . . . ?
C34 C41 C57 C58 -0.15(19) . . . . ?
Yb2 C41 C57 C58 -76.52(12) . . . . ?
C42 C41 C57 C50 -0.08(19) . . . . ?
C34 C41 C57 C50 154.11(15) . . . . ?
Yb2 C41 C57 C50 77.73(12) . . . . ?
C42 C41 C57 Yb2 -77.81(12) . . . . ?
C34 C41 C57 Yb2 76.38(12) . . . . ?
C34 C33 C58 C57 0.4(2) . . . . ?
Yb2 C33 C58 C57 58.67(11) . . . . ?
C34 C33 C58 C59 178.97(16) . . . . ?
Yb2 C33 C58 C59 -122.79(17) . . . . ?
C34 C33 C58 Yb2 -58.25(13) . . . . ?
C50 C57 C58 C33 -143.4(2) . . . . ?
C41 C57 C58 C33 -0.16(19) . . . . ?
Yb2 C57 C58 C33 -69.14(13) . . . . ?
C50 C57 C58 C59 38.3(3) . . . . ?
C41 C57 C58 C59 -178.52(17) . . . . ?
Yb2 C57 C58 C59 112.50(19) . . . . ?
C50 C57 C58 Yb2 -74.2(2) . . . . ?
C41 C57 C58 Yb2 68.98(11) . . . . ?
C33 C58 C59 C60 145.97(18) . . . . ?
C57 C58 C59 C60 -35.9(3) . . . . ?
Yb2 C58 C59 C60 47.0(2) . . . . ?
C33 C58 C59 C64 -31.7(3) . . . . ?
C57 C58 C59 C64 146.5(2) . . . . ?
Yb2 C58 C59 C64 -130.61(16) . . . . ?
C64 C59 C60 C61 0.8(3) . . . . ?
C58 C59 C60 C61 -176.92(17) . . . . ?
C59 C60 C61 C62 0.4(3) . . . . ?
C60 C61 C62 C63 -0.7(3) . . . . ?
C61 C62 C63 C64 -0.1(3) . . . . ?
C62 C63 C64 C59 1.3(3) . . . . ?
C60 C59 C64 C63 -1.6(3) . . . . ?
C58 C59 C64 C63 176.19(19) . . . . ?
O1 C65 C66 C67 22.0(4) . . . . ?
C65 C66 C67 C68 -9.2(4) . . . . ?
C66 C67 C68 O1 -6.5(4) . . . . ?
O2 C69 C70 C71 -5.7(5) . . . . ?
C69 C70 C71 C72A 22.8(6) . . . . ?
C69 C70 C71 C72 -15.9(6) . . . . ?
C70 C71 C72 O2 33.0(8) . . . . ?
C70 C71 C72A O2 -30.5(6) . . . . ?
C76 O3 C73 C74 28.3(12) . . . . ?
Na1 O3 C73 C74 -131.1(10) . . . . ?
O3 C73 C74 C75 -10.3(13) . . . . ?
C73 C74 C75 C76 -12.2(14) . . . . ?
C74 C75 C76 O3 30.8(14) . . . . ?
C73 O3 C76 C75 -41.2(14) . . . . ?
Na1 O3 C76 C75 120.6(12) . . . . ?
C76A O3A C73A C74A 30.4(18) . . . . ?
Na1 O3A C73A C74A -137.7(12) . . . . ?
O3A C73A C74A C75A -21.8(18) . . . . ?
C73A C74A C75A C76A 5.8(15) . . . . ?
C73A O3A C76A C75A -23.0(13) . . . . ?
Na1 O3A C76A C75A 144.8(9) . . . . ?
C74A C75A C76A O3A 11.6(12) . . . . ?
O4 C77 C78 C79 -33.0(8) . . . . ?
C77 C78 C79 C80 40.6(9) . . . . ?
O4 C77 C78A C79A 38(3) . . . . ?
C77 C78A C79A C80 -47(3) . . . . ?
C78A C79A C80 O4 38(2) . . . . ?
C78 C79 C80 O4 -35.1(8) . . . . ?
O5 C81 C82 C83 -34.8(3) . . . . ?
C81 C82 C83 C84 24.1(3) . . . . ?
C82 C83 C84 O5 -5.6(3) . . . . ?
O6 C85 C86 C87 -21.4(3) . . . . ?
C85 C86 C87 C88 -0.9(3) . . . . ?
C86 C87 C88 O6 22.9(3) . . . . ?
O7 C91 C92 C93 5.1(4) . . . . ?
C91 C92 C93 C94 -5.2(5) . . . . ?
C92 C93 C94 O7 3.7(6) . . . . ?
O8 C95 C96 C97 6.6(4) . . . . ?
C95 C96 C97 C98 -24.1(3) . . . . ?
C96 C97 C98 O8 33.9(3) . . . . ?
C66 C65 O1 C68 -26.7(3) . . . . ?
C66 C65 O1 Na1 163.53(18) . . . . ?
C67 C68 O1 C65 20.7(3) . . . . ?
C67 C68 O1 Na1 -168.75(18) . . . . ?
C71 C72 O2 C69 -37.7(8) . . . . ?
C71 C72 O2 Na1 156.3(3) . . . . ?
C70 C69 O2 C72 25.8(6) . . . . ?
C70 C69 O2 C72A -12.0(5) . . . . ?
C70 C69 O2 Na1 -167.8(3) . . . . ?
C71 C72A O2 C69 27.5(6) . . . . ?
C71 C72A O2 Na1 -175.7(3) . . . . ?
C78A C77 O4 C80 -15.1(16) . . . . ?
C78 C77 O4 C80 12.2(5) . . . . ?
C78A C77 O4 Na2 160.9(15) . . . . ?
C78 C77 O4 Na2 -171.8(4) . . . . ?
C79A C80 O4 C77 -16.6(11) . . . . ?
C79 C80 O4 C77 14.6(5) . . . . ?
C79A C80 O4 Na2 167.2(10) . . . . ?
C79 C80 O4 Na2 -161.5(4) . . . . ?
C82 C81 O5 C84 32.6(2) . . . . ?
C82 C81 O5 Na2 -151.64(15) . . . . ?
C83 C84 O5 C81 -16.7(3) . . . . ?
C83 C84 O5 Na2 168.30(16) . . . . ?
C86 C85 O6 C88 36.4(3) . . . . ?
C86 C85 O6 Na2 -166.11(15) . . . . ?
C87 C88 O6 C85 -37.5(3) . . . . ?
C87 C88 O6 Na2 164.43(15) . . . . ?
C93 C94 O7 C91 -0.4(6) . . . . ?
C92 C91 O7 C94 -2.9(4) . . . . ?
C96 C95 O8 C98 14.8(4) . . . . ?
C97 C98 O8 C95 -30.6(3) . . . . ?
