#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:40:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178662 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/73/4077336.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_4077336
loop_
_publ_author_name
'Wang, Shaowu'
'Li, Hung-Wing'
'Xie, Zuowei'
_publ_section_title
;
 A Novel Full-Sandwich Lanthanacarborane Complex Bearing anη7-Carboranyl
 Ligand, {{[η7-Me2Si(C13H9)(C2B10H11)]2YbIII}2YbII}{Na8(THF)20}
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3842
_journal_paper_doi               10.1021/om0102605
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C148 H264 B40 Na8 O20 Si4 Yb3'
_chemical_formula_weight         3611.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.145(2)
_cell_angle_beta                 105.365(2)
_cell_angle_gamma                98.694(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3481(16)
_cell_length_b                   16.0906(18)
_cell_length_c                   21.811(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4524.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.2162
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7632
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.713
_refine_diff_density_min         -2.130
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00180(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         14145
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.837
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1207P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                6323
_reflns_number_total             14145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0102605.cif
_cod_data_source_block           complex_2
_cod_original_cell_volume        4524.4(9)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4077336
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Yb1 Yb 1.0000 2.0000 1.0000 0.05764(10) Uani 1 2 d S
Yb2 Yb 0.835181(12) 1.848594(11) 0.805815(8) 0.04138(5) Uani 1 1 d .
Si1 Si 0.85726(9) 1.88465(9) 0.64558(5) 0.0592(5) Uani 1 1 d .
Si2 Si 0.62441(9) 1.64505(8) 0.75037(6) 0.0601(5) Uani 1 1 d .
Na1 Na 1.22400(12) 1.87658(11) 0.98324(9) 0.0741(7) Uani 1 1 d .
Na2 Na 0.98485(12) 2.22642(11) 0.95106(8) 0.0652(6) Uani 1 1 d .
Na3 Na 0.52258(17) 1.96943(16) 0.69935(15) 0.1398(13) Uani 1 1 d .
Na4 Na 0.90726(18) 1.51976(16) 0.71302(13) 0.1415(12) Uani 1 1 d .
C4 C 0.7571(2) 1.6968(2) 0.79631(17) 0.0532(15) Uani 1 1 d D
C1 C 1.0046(3) 1.8353(3) 0.81450(18) 0.0499(14) Uani 1 1 d .
H1 H 1.0432 1.8765 0.7995 0.060 Uiso 1 1 calc R
B2 B 0.9549(3) 1.7362(3) 0.7679(2) 0.0506(17) Uani 1 1 d D
H2 H 0.9429 1.7327 0.7152 0.061 Uiso 1 1 calc R
B3 B 0.8412(2) 1.6691(3) 0.76382(18) 0.062(2) Uani 1 1 d D
H3 H 0.8070 1.6496 0.7088 0.075 Uiso 1 1 calc R
B5 B 0.8015(3) 1.7345(3) 0.8770(2) 0.0486(16) Uani 1 1 d D
H5 H 0.7463 1.7648 0.8957 0.058 Uiso 1 1 calc R
B6 B 0.9219(3) 1.8118(3) 0.9212(2) 0.0427(15) Uani 1 1 d D
H6 H 0.8910 1.8710 0.9265 0.051 Uiso 1 1 calc R
B7 B 1.0154(3) 1.8570(3) 0.8920(2) 0.0443(15) Uani 1 1 d .
H7 H 1.0322 1.9299 0.9152 0.053 Uiso 1 1 calc R
B8 B 1.0535(3) 1.7643(3) 0.8441(2) 0.0579(18) Uani 1 1 d D
H8 H 1.1278 1.7545 0.8444 0.069 Uiso 1 1 calc R
B9 B 0.9535(3) 1.6668(3) 0.8312(2) 0.064(2) Uani 1 1 d D
H9 H 0.991(2) 1.6082(19) 0.8293(14) 0.050(10) Uiso 1 1 d .
B10 B 0.8211(4) 1.6353(3) 0.8287(2) 0.0605(19) Uani 1 1 d .
H10 H 0.7866 1.5661 0.8217 0.073 Uiso 1 1 calc R
B11 B 0.9070(3) 1.6936(3) 0.9057(2) 0.0504(17) Uani 1 1 d D
H11 H 0.920(2) 1.6715(18) 0.9499(13) 0.038(9) Uiso 1 1 d .
B12' B 1.0246(3) 1.7593(3) 0.9143(2) 0.0540(17) Uani 1 1 d D
H12' H 1.0873 1.7589 0.9561 0.065 Uiso 1 1 calc R
C14 C 0.8370(2) 1.9312(2) 0.72527(16) 0.0440(13) Uani 1 1 d D
C11 C 0.7169(3) 1.9074(2) 0.85676(15) 0.0430(13) Uani 1 1 d D
H11A H 0.6838 1.8652 0.8738 0.052 Uiso 1 1 calc R
B12 B 0.6683(3) 1.9171(2) 0.78603(15) 0.0544(18) Uani 1 1 d D
H12 H 0.5917(17) 1.8799(15) 0.7659(11) 0.014(7) Uiso 1 1 d .
B13 B 0.7256(2) 1.9318(2) 0.72563(16) 0.0589(19) Uani 1 1 d D
H13 H 0.6775 1.8740 0.6821 0.071 Uiso 1 1 calc R
B15 B 0.9170(3) 2.0065(3) 0.79235(19) 0.0408(14) Uani 1 1 d .
H15 H 0.9910 1.9932 0.7964 0.049 Uiso 1 1 calc R
B16 B 0.9060(4) 2.0315(3) 0.8768(2) 0.0472(17) Uani 1 1 d .
H16 H 0.9738 2.0197 0.9074 0.057 Uiso 1 1 calc R
B17 B 0.8130(3) 1.9870(3) 0.9038(2) 0.0469(16) Uani 1 1 d .
H17 H 0.8570 1.9457 0.9256 0.056 Uiso 1 1 calc R
B18 B 0.6911(3) 2.0016(3) 0.86003(16) 0.0514(17) Uani 1 1 d D
H18 H 0.641(2) 2.0384(18) 0.8766(13) 0.038(9) Uiso 1 1 d .
B19 B 0.7233(2) 2.0343(2) 0.79100(14) 0.0528(17) Uani 1 1 d D
H19 H 0.6857 2.0893 0.7972 0.063 Uiso 1 1 calc R
B20 B 0.8090(4) 2.0271(3) 0.7396(2) 0.0553(17) Uani 1 1 d .
H20 H 0.800(2) 2.0581(18) 0.7043(13) 0.036(9) Uiso 1 1 d .
B21 B 0.8576(3) 2.0918(3) 0.8211(2) 0.0479(16) Uani 1 1 d D
H21 H 0.8900(18) 2.1591(16) 0.8357(12) 0.021(8) Uiso 1 1 d .
B22 B 0.8050(3) 2.0834(3) 0.8814(2) 0.0506(17) Uani 1 1 d D
H22 H 0.7942 2.1479 0.8767 0.061 Uiso 1 1 calc R
C24 C 1.0017(3) 1.9108(3) 0.6564(2) 0.0723(18) Uani 1 1 d .
H24A H 1.0402 1.9145 0.7019 0.087 Uiso 1 1 calc R
C12 C 1.0279(3) 2.0824(3) 0.6776(2) 0.089(2) Uani 1 1 d .
H12A H 1.0042 2.0934 0.7141 0.107 Uiso 1 1 calc R
C13 C 1.0582(4) 2.1528(4) 0.6553(2) 0.105(3) Uani 1 1 d .
H13A H 1.0541 2.2108 0.6749 0.126 Uiso 1 1 calc R
C25 C 1.0955(4) 2.1281(4) 0.6007(2) 0.116(2) Uani 1 1 d .
H25A H 1.1163 2.1733 0.5849 0.140 Uiso 1 1 calc R
C15 C 1.1039(4) 2.0501(4) 0.5707(3) 0.105(2) Uani 1 1 d .
H15A H 1.1320 2.0406 0.5363 0.126 Uiso 1 1 calc R
C16 C 1.0981(4) 1.8354(4) 0.5175(2) 0.113(3) Uani 1 1 d .
H16A H 1.1217 1.8620 0.4900 0.136 Uiso 1 1 calc R
C17 C 1.0949(4) 1.7520(5) 0.5073(3) 0.146(3) Uani 1 1 d .
H17A H 1.1173 1.7199 0.4739 0.175 Uiso 1 1 calc R
C18 C 1.0578(5) 1.7112(5) 0.5465(3) 0.144(3) Uani 1 1 d .
H18A H 1.0541 1.6510 0.5399 0.172 Uiso 1 1 calc R
C19 C 1.0260(4) 1.7620(4) 0.5963(2) 0.097(2) Uani 1 1 d .
H19A H 1.0006 1.7349 0.6229 0.116 Uiso 1 1 calc R
C20 C 1.0310(3) 1.8475(3) 0.6067(2) 0.078(2) Uani 1 1 d .
C21 C 1.0675(3) 1.8884(4) 0.5685(2) 0.091(2) Uani 1 1 d .
C22 C 1.0690(3) 1.9791(4) 0.5915(2) 0.082(2) Uani 1 1 d .
C23 C 1.0332(3) 1.9965(3) 0.6454(2) 0.0702(19) Uani 1 1 d .
C2 C 0.7938(3) 1.9248(3) 0.5773(2) 0.081(2) Uani 1 1 d .
H2A H 0.7235 1.9125 0.5704 0.122 Uiso 1 1 calc R
H2B H 0.8053 1.8948 0.5363 0.122 Uiso 1 1 calc R
H2C H 0.8198 1.9879 0.5899 0.122 Uiso 1 1 calc R
C3 C 0.8033(4) 1.7603(3) 0.61157(19) 0.077(2) Uani 1 1 d .
H3A H 0.7334 1.7481 0.6060 0.116 Uiso 1 1 calc R
H3B H 0.8364 1.7336 0.6426 0.116 Uiso 1 1 calc R
H3C H 0.8126 1.7359 0.5688 0.116 Uiso 1 1 calc R
C31 C 0.5977(3) 1.5184(3) 0.7366(2) 0.0708(18) Uani 1 1 d .
H31A H 0.6576 1.4973 0.7341 0.085 Uiso 1 1 calc R
C32 C 0.6168(4) 1.5315(3) 0.8637(2) 0.084(2) Uani 1 1 d .
H32A H 0.6809 1.5681 0.8801 0.101 Uiso 1 1 calc R
C33 C 0.5758(4) 1.5114(3) 0.9065(3) 0.101(2) Uani 1 1 d .
H33A H 0.6098 1.5367 0.9525 0.121 Uiso 1 1 calc R
C34 C 0.4852(4) 1.4547(4) 0.8848(3) 0.119(3) Uani 1 1 d .
H34A H 0.4599 1.4391 0.9162 0.142 Uiso 1 1 calc R
C35 C 0.4308(4) 1.4204(4) 0.8195(3) 0.127(3) Uani 1 1 d .
H35A H 0.3677 1.3831 0.8063 0.152 Uiso 1 1 calc R
C36 C 0.3520(5) 1.3507(4) 0.6464(4) 0.152(4) Uani 1 1 d .
H36A H 0.3056 1.3175 0.6585 0.182 Uiso 1 1 calc R
C37 C 0.3408(5) 1.3389(4) 0.5817(3) 0.148(3) Uani 1 1 d .
H37A H 0.2830 1.3001 0.5492 0.177 Uiso 1 1 calc R
C38 C 0.4088(5) 1.3803(4) 0.5612(3) 0.135(3) Uani 1 1 d .
H38A H 0.3992 1.3697 0.5156 0.162 Uiso 1 1 calc R
C39 C 0.4917(4) 1.4378(3) 0.6087(3) 0.104(3) Uani 1 1 d .
H39A H 0.5401 1.4648 0.5945 0.125 Uiso 1 1 calc R
C40 C 0.5081(4) 1.4582(3) 0.6755(2) 0.080(2) Uani 1 1 d .
C41 C 0.4369(4) 1.4156(3) 0.6969(3) 0.094(2) Uani 1 1 d .
C42 C 0.4674(4) 1.4400(3) 0.7715(3) 0.099(3) Uani 1 1 d .
C43 C 0.5681(3) 1.5001(3) 0.7951(2) 0.0693(18) Uani 1 1 d .
C44 C 0.5921(3) 1.6608(3) 0.6670(2) 0.083(2) Uani 1 1 d .
H44A H 0.6040 1.7234 0.6732 0.124 Uiso 1 1 calc R
H44B H 0.5231 1.6328 0.6424 0.124 Uiso 1 1 calc R
H44C H 0.6325 1.6345 0.6422 0.124 Uiso 1 1 calc R
C45 C 0.5388(3) 1.6908(3) 0.7962(2) 0.0765(19) Uani 1 1 d .
H45A H 0.5493 1.7538 0.8041 0.115 Uiso 1 1 calc R
H45B H 0.5528 1.6803 0.8386 0.115 Uiso 1 1 calc R
H45C H 0.4708 1.6617 0.7692 0.115 Uiso 1 1 calc R
O1 O 1.32487(17) 1.77981(11) 0.98622(9) 0.1174(17) Uani 1 1 d D
C51 C 1.3097(3) 1.70548(19) 0.93317(12) 0.306(6) Uani 1 1 d D
H51A H 1.3336 1.7214 0.8993 0.367 Uiso 1 1 calc R
H51B H 1.2390 1.6776 0.9129 0.367 Uiso 1 1 calc R
C52 C 1.3610(3) 1.64475(14) 0.95512(19) 0.304(6) Uiso 1 1 d D
H52A H 1.4060 1.6294 0.9299 0.365 Uiso 1 1 calc R
H52B H 1.3142 1.5905 0.9490 0.365 Uiso 1 1 calc R
C53 C 1.4156(2) 1.68988(17) 1.02538(15) 0.314(8) Uani 1 1 d D
H53A H 1.4864 1.7075 1.0325 0.376 Uiso 1 1 calc R
H53B H 1.4051 1.6520 1.0518 0.376 Uiso 1 1 calc R
C54 C 1.3757(4) 1.7676(2) 1.04344(11) 0.211(5) Uani 1 1 d D
H54A H 1.3316 1.7586 1.0692 0.253 Uiso 1 1 calc R
H54B H 1.4295 1.8198 1.0710 0.253 Uiso 1 1 calc R
O2 O 1.3056(2) 1.98487(11) 0.94975(15) 0.143(2) Uani 1 1 d D
C55 C 1.3916(2) 2.04298(12) 0.9946(2) 0.248(6) Uani 1 1 d D
H55A H 1.4487 2.0273 0.9826 0.298 Uiso 1 1 calc R
H55B H 1.3988 2.0417 1.0398 0.298 Uiso 1 1 calc R
C56 C 1.38483(17) 2.13108(11) 0.99143(18) 0.335(7) Uiso 1 1 d D
H56A H 1.4336 2.1536 0.9728 0.402 Uiso 1 1 calc R
H56B H 1.3963 2.1727 1.0360 0.402 Uiso 1 1 calc R
C57 C 1.28408(17) 2.11926(10) 0.94772(17) 0.302(9) Uani 1 1 d D
H57A H 1.2832 2.1577 0.9204 0.363 Uiso 1 1 calc R
H57B H 1.2398 2.1323 0.9740 0.363 Uiso 1 1 calc R
C58 C 1.2547(3) 2.02496(15) 0.90528(18) 0.274(6) Uani 1 1 d D
H58A H 1.1832 2.0015 0.8909 0.329 Uiso 1 1 calc R
H58B H 1.2764 2.0163 0.8659 0.329 Uiso 1 1 calc R
O3 O 1.1062(3) 2.2764(3) 0.91177(17) 0.1279(18) Uani 1 1 d .
C59 C 1.2025(5) 2.3248(6) 0.9538(3) 0.177(4) Uani 1 1 d .
H59A H 1.2369 2.2890 0.9768 0.212 Uiso 1 1 calc R
H59B H 1.2008 2.3785 0.9871 0.212 Uiso 1 1 calc R
C60 C 1.2508(6) 2.3467(8) 0.9062(3) 0.291(7) Uani 1 1 d .
H60A H 1.2638 2.4104 0.9142 0.349 Uiso 1 1 calc R
H60B H 1.3139 2.3298 0.9130 0.349 Uiso 1 1 calc R
C61 C 1.1854(2) 2.2987(3) 0.8375(2) 0.291(8) Uani 1 1 d D
H61A H 1.1959 2.2996 0.7974 0.349 Uiso 1 1 calc R
C62 C 1.1001(2) 2.2493(3) 0.8465(2) 0.244(5) Uani 1 1 d D
H62A H 1.0485 2.2053 0.8121 0.292 Uiso 1 1 calc R
O4 O 0.92944(16) 2.35933(14) 0.94772(10) 0.170(3) Uiso 0.60 1 d PD
O4' O 0.8883(5) 2.3544(4) 0.95950(13) 0.322(11) Uiso 0.40 1 d PD
C63 C 0.87646(16) 2.36951(18) 0.89044(11) 0.301(9) Uiso 0.70 1 d PD
C63' C 0.9086(6) 2.3785(5) 0.86511(14) 0.56(5) Uiso 0.30 1 d PD
C66 C 0.93175(16) 2.43240(18) 0.99770(13) 0.491(12) Uani 1 1 d D
C65 C 0.84317(14) 2.46377(16) 0.97700(10) 0.544(16) Uani 1 1 d D
C64 C 0.80489(14) 2.42037(17) 0.90439(10) 0.582(19) Uani 1 1 d D
O5 O 0.4664(3) 2.0961(3) 0.7046(3) 0.189(3) Uani 1 1 d .
C67 C 0.4993(6) 2.1823(6) 0.7548(5) 0.283(7) Uani 1 1 d .
H67A H 0.5000 2.2297 0.7354 0.339 Uiso 1 1 calc R
H67B H 0.5643 2.1909 0.7869 0.339 Uiso 1 1 calc R
C68 C 0.4158(7) 2.1740(7) 0.7860(5) 0.235(6) Uani 1 1 d .
H68A H 0.4253 2.1367 0.8141 0.281 Uiso 1 1 calc R
H68B H 0.4128 2.2321 0.8130 0.281 Uiso 1 1 calc R
C69 C 0.3300(6) 2.1348(6) 0.7303(4) 0.278(6) Uani 1 1 d .
H69A H 0.2927 2.1784 0.7221 0.334 Uiso 1 1 calc R
H69B H 0.2874 2.0869 0.7362 0.334 Uiso 1 1 calc R
C70 C 0.3707(6) 2.0999(6) 0.6739(4) 0.222(6) Uani 1 1 d .
H70A H 0.3306 2.0411 0.6443 0.267 Uiso 1 1 calc R
H70B H 0.3710 2.1395 0.6475 0.267 Uiso 1 1 calc R
O6 O 0.38350(18) 1.90305(17) 0.72352(11) 0.264(4) Uani 1 1 d D
C71 C 0.3989(3) 1.9099(3) 0.7913(2) 0.389(10) Uani 1 1 d D
H71A H 0.3873 1.9655 0.8161 0.467 Uiso 1 1 calc R
H71B H 0.4664 1.9075 0.8128 0.467 Uiso 1 1 calc R
C72 C 0.3287(4) 1.8354(2) 0.78913(9) 0.367(11) Uani 1 1 d D
H72A H 0.3627 1.7920 0.8017 0.441 Uiso 1 1 calc R
H72B H 0.2929 1.8546 0.8204 0.441 Uiso 1 1 calc R
C73 C 0.2608(2) 1.7967(2) 0.7217(2) 0.334(8) Uani 1 1 d D
H73A H 0.1924 1.7910 0.7215 0.401 Uiso 1 1 calc R
H73B H 0.2692 1.7382 0.7001 0.401 Uiso 1 1 calc R
C74 C 0.2863(4) 1.8592(3) 0.68674(13) 0.546(8) Uani 1 1 d D
H74A H 0.2799 1.8272 0.6405 0.656 Uiso 1 1 calc R
H74B H 0.2436 1.9006 0.6869 0.656 Uiso 1 1 calc R
O7 O 0.4556(2) 1.8989(2) 0.58643(9) 0.309(4) Uani 1 1 d D
C75 C 0.3944(2) 1.9316(2) 0.54366(11) 0.296(8) Uani 1 1 d D
H75A H 0.4244 1.9933 0.5510 0.355 Uiso 1 1 calc R
H75B H 0.3303 1.9283 0.5509 0.355 Uiso 1 1 calc R
C76 C 0.38297(16) 1.87508(16) 0.47556(8) 0.354(10) Uani 1 1 d D
H76A H 0.3856 1.9103 0.4462 0.424 Uiso 1 1 calc R
H76B H 0.3203 1.8302 0.4564 0.424 Uiso 1 1 calc R
C77 C 0.46790(15) 1.83365(16) 0.48492(8) 0.311(9) Uani 1 1 d D
H77A H 0.4535 1.7771 0.4492 0.373 Uiso 1 1 calc R
H77B H 0.5273 1.8725 0.4859 0.373 Uiso 1 1 calc R
C78 C 0.4799(3) 1.82091(18) 0.54991(10) 0.369(9) Uani 1 1 d D
H78A H 0.4344 1.7668 0.5454 0.443 Uiso 1 1 calc R
H78B H 0.5477 1.8191 0.5713 0.443 Uiso 1 1 calc R
O8 O 0.8363(3) 1.4691(3) 0.5951(2) 0.150(2) Uani 1 1 d .
C79 C 0.7335(5) 1.4330(9) 0.5606(4) 0.287(8) Uani 1 1 d .
H79A H 0.6959 1.4619 0.5875 0.344 Uiso 1 1 calc R
H79B H 0.7173 1.3699 0.5547 0.344 Uiso 1 1 calc R
C80 C 0.7057(7) 1.4442(6) 0.4978(4) 0.252(6) Uani 1 1 d .
H80A H 0.6514 1.4737 0.4920 0.303 Uiso 1 1 calc R
H80B H 0.6882 1.3882 0.4610 0.303 Uiso 1 1 calc R
C81 C 0.8024(7) 1.5031(6) 0.5050(4) 0.218(6) Uani 1 1 d .
H81A H 0.8264 1.4749 0.4688 0.262 Uiso 1 1 calc R
H81B H 0.7907 1.5592 0.5004 0.262 Uiso 1 1 calc R
C82 C 0.8764(6) 1.5206(5) 0.5672(4) 0.192(5) Uani 1 1 d .
H82A H 0.9368 1.5056 0.5605 0.230 Uiso 1 1 calc R
H82B H 0.8921 1.5829 0.5947 0.230 Uiso 1 1 calc R
O9 O 0.84681(19) 1.38709(12) 0.7230(2) 0.242(4) Uani 1 1 d D
C83 C 0.7470(2) 1.35853(12) 0.7203(3) 0.514(16) Uani 1 1 d D
H83A H 0.7001 1.3584 0.6790 0.616 Uiso 1 1 calc R
H83B H 0.7334 1.3957 0.7587 0.616 Uiso 1 1 calc R
C84 C 0.74374(13) 1.26776(12) 0.72220(12) 0.352(9) Uani 1 1 d D
H84A H 0.6763 1.2306 0.7018 0.422 Uiso 1 1 calc R
H84B H 0.7698 1.2682 0.7681 0.422 Uiso 1 1 calc R
C85 C 0.80764(14) 1.23655(11) 0.68263(15) 0.369(8) Uiso 1 1 d D
H85A H 0.8367 1.1914 0.6965 0.443 Uiso 1 1 calc R
H85B H 0.7701 1.2119 0.6349 0.443 Uiso 1 1 calc R
C86 C 0.88457(16) 1.31617(18) 0.69694(19) 0.371(8) Uiso 1 1 d D
H86A H 0.9459 1.3167 0.7294 0.445 Uiso 1 1 calc R
H86B H 0.8978 1.3187 0.6560 0.445 Uiso 1 1 calc R
O10 O 1.05954(12) 1.4999(3) 0.71021(9) 0.232(3) Uani 1 1 d D
C87 C 1.08289(13) 1.4621(4) 0.65480(13) 0.350(10) Uani 1 1 d D
H87A H 1.0619 1.4908 0.6216 0.420 Uiso 1 1 calc R
H87B H 1.0486 1.3994 0.6351 0.420 Uiso 1 1 calc R
C88 C 1.18945(12) 1.4714(3) 0.67315(10) 0.468(16) Uani 1 1 d D
H88A H 1.2058 1.4153 0.6739 0.561 Uiso 1 1 calc R
H88B H 1.2158 1.4914 0.6417 0.561 Uiso 1 1 calc R
C89 C 1.22869(12) 1.5377(3) 0.73976(11) 0.334(9) Uani 1 1 d D
H89A H 1.2544 1.5959 0.7377 0.400 Uiso 1 1 calc R
H89B H 1.2815 1.5216 0.7688 0.400 Uiso 1 1 calc R
C90 C 1.14398(14) 1.5378(5) 0.76381(11) 0.377(9) Uani 1 1 d D
H90A H 1.1478 1.5045 0.7949 0.452 Uiso 1 1 calc R
H90B H 1.1438 1.5985 0.7875 0.452 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
B17 Yb1 B7 83.93(12) 2_797 2_797
B17 Yb1 B16 35.00(15) 2_797 2_797
B7 Yb1 B16 73.91(13) 2_797 2_797
B17 Yb1 B6 74.19(12) 2_797 2_797
B7 Yb1 B6 35.73(13) 2_797 2_797
B16 Yb1 B6 85.69(12) 2_797 2_797
B17 Yb1 Na1 48.14(9) 2_797 .
B7 Yb1 Na1 131.80(9) 2_797 .
B16 Yb1 Na1 68.59(11) 2_797 .
B6 Yb1 Na1 111.19(8) 2_797 .
B17 Yb1 Na1 131.86(9) 2_797 2_797
B7 Yb1 Na1 48.20(9) 2_797 2_797
B16 Yb1 Na1 111.41(11) 2_797 2_797
B6 Yb1 Na1 68.81(8) 2_797 2_797
Na1 Yb1 Na1 180.000(1) . 2_797
B17 Yb1 Yb2 137.78(9) 2_797 .
B7 Yb1 Yb2 138.28(8) 2_797 .
B16 Yb1 Yb2 136.80(8) 2_797 .
B6 Yb1 Yb2 137.50(9) 2_797 .
Na1 Yb1 Yb2 89.83(2) . .
Na1 Yb1 Yb2 90.17(2) 2_797 .
B17 Yb1 Yb2 42.22(9) 2_797 2_797
B7 Yb1 Yb2 41.72(8) 2_797 2_797
B16 Yb1 Yb2 43.20(8) 2_797 2_797
B6 Yb1 Yb2 42.50(9) 2_797 2_797
Na1 Yb1 Yb2 90.17(2) . 2_797
Na1 Yb1 Yb2 89.83(2) 2_797 2_797
Yb2 Yb1 Yb2 180.000(1) . 2_797
B17 Yb1 Na2 113.66(10) 2_797 .
B7 Yb1 Na2 67.67(10) 2_797 .
B16 Yb1 Na2 133.31(8) 2_797 .
B6 Yb1 Na2 47.63(9) 2_797 .
Na1 Yb1 Na2 121.55(4) . .
Na1 Yb1 Na2 58.45(4) 2_797 .
Yb2 Yb1 Na2 89.88(2) . .
Yb2 Yb1 Na2 90.12(2) 2_797 .
B17 Yb1 Na2 66.34(10) 2_797 2_797
B7 Yb1 Na2 112.33(10) 2_797 2_797
B16 Yb1 Na2 46.69(8) 2_797 2_797
B6 Yb1 Na2 132.37(9) 2_797 2_797
Na1 Yb1 Na2 58.45(4) . 2_797
Na1 Yb1 Na2 121.55(4) 2_797 2_797
Yb2 Yb1 Na2 90.12(2) . 2_797
Yb2 Yb1 Na2 89.88(2) 2_797 2_797
Na2 Yb1 Na2 180.000(1) . 2_797
C4 Yb2 C14 135.00(10) . .
C4 Yb2 Yb1 112.19(8) . .
C14 Yb2 Yb1 112.81(6) . .
C14 Si1 C2 114.7(2) . .
C14 Si1 C3 109.5(2) . .
C2 Si1 C3 104.23(19) . .
C14 Si1 C24 110.92(16) . .
C2 Si1 C24 107.4(2) . .
C3 Si1 C24 109.8(2) . .
C4 Si2 C44 109.2(2) . .
C4 Si2 C45 113.75(17) . .
C44 Si2 C45 108.9(2) . .
C4 Si2 C31 109.74(19) . .
C44 Si2 C31 108.7(2) . .
C45 Si2 C31 106.4(2) . .
O1 Na1 O2 103.61(12) . .
O1 Na1 B22 102.76(12) . 2_797
O2 Na1 B22 123.01(11) . 2_797
O1 Na1 B17 130.96(12) . 2_797
O2 Na1 B17 93.71(13) . 2_797
B22 Na1 B17 33.97(13) 2_797 2_797
O1 Na1 Na2 101.76(9) . 2_797
O2 Na1 Na2 154.43(10) . 2_797
B22 Na1 Na2 46.59(7) 2_797 2_797
B17 Na1 Na2 66.80(10) 2_797 2_797
O1 Na1 Yb1 162.82(10) . .
O2 Na1 Yb1 93.53(9) . .
B22 Na1 Yb1 65.83(9) 2_797 .
B17 Na1 Yb1 44.81(8) 2_797 .
Na2 Na1 Yb1 61.06(4) 2_797 .
O3 Na2 O4 86.74(15) . .
O3 Na2 O4' 101.88(19) . .
O4 Na2 O4' 15.14(14) . .
O3 Na2 B11 98.27(13) . 2_797
O4 Na2 B11 91.63(11) . 2_797
O4' Na2 B11 89.40(12) . 2_797
O3 Na2 B12' 133.83(12) . 2_797
O4 Na2 B12' 95.46(12) . 2_797
O4' Na2 B12' 84.93(13) . 2_797
B11 Na2 B12' 35.67(11) 2_797 2_797
O3 Na2 B21 95.87(13) . .
O4 Na2 B21 103.31(12) . .
O4' Na2 B21 101.51(13) . .
B11 Na2 B21 159.96(16) 2_797 .
B12' Na2 B21 127.84(14) 2_797 .
O3 Na2 B6 109.58(14) . 2_797
O4 Na2 B6 124.73(11) . 2_797
O4' Na2 B6 118.05(12) . 2_797
B11 Na2 B6 35.40(12) 2_797 2_797
B12' Na2 B6 35.68(12) 2_797 2_797
B21 Na2 B6 125.58(13) . 2_797
O3 Na2 Na1 176.31(14) . 2_797
O4 Na2 Na1 96.82(9) . 2_797
O4' Na2 Na1 81.68(14) . 2_797
B11 Na2 Na1 82.63(10) 2_797 2_797
B12' Na2 Na1 46.96(8) 2_797 2_797
B21 Na2 Na1 82.40(10) . 2_797
B6 Na2 Na1 69.15(9) 2_797 2_797
O3 Na2 Yb1 116.06(13) . .
O4 Na2 Yb1 156.62(9) . .
O4' Na2 Yb1 141.69(14) . .
B11 Na2 Yb1 80.51(10) 2_797 .
B12' Na2 Yb1 65.49(10) 2_797 .
B21 Na2 Yb1 80.55(10) . .
B6 Na2 Yb1 45.17(7) 2_797 .
Na1 Na2 Yb1 60.49(4) 2_797 .
O7 Na3 O5 98.1(2) . .
O7 Na3 O6 94.25(12) . .
O5 Na3 O6 91.21(19) . .
O7 Na3 B12 124.29(15) . .
O5 Na3 B12 135.85(17) . .
O6 Na3 B12 96.86(15) . .
O9 Na4 O10 98.02(17) . .
O9 Na4 O8 94.11(17) . .
O10 Na4 O8 93.84(17) . .
O9 Na4 B9 114.03(18) . .
O10 Na4 B9 102.92(13) . .
O8 Na4 B9 144.3(2) . .
O9 Na4 C82 115.91(19) . .
O10 Na4 C82 83.9(2) . .
O8 Na4 C82 22.93(19) . .
B9 Na4 C82 128.0(2) . .
B5 C4 B3 110.9(3) . .
B5 C4 B10 66.1(3) . .
B3 C4 B10 64.4(3) . .
B5 C4 Si2 122.8(3) . .
B3 C4 Si2 120.9(2) . .
B10 C4 Si2 116.2(3) . .
B5 C4 Yb2 83.6(2) . .
B3 C4 Yb2 84.2(2) . .
B10 C4 Yb2 121.6(2) . .
Si2 C4 Yb2 122.2(2) . .
B2 C1 B7 116.3(4) . .
B2 C1 B8 67.2(3) . .
B7 C1 B8 69.0(3) . .
C1 B2 B8 57.8(2) . .
C1 B2 B3 126.6(3) . .
B8 B2 B3 115.2(3) . .
C1 B2 B9 105.1(3) . .
B8 B2 B9 58.7(2) . .
B3 B2 B9 59.3(2) . .
C4 B3 B10 58.2(3) . .
C4 B3 B2 129.9(3) . .
B10 B3 B2 125.1(3) . .
C4 B3 B9 110.1(3) . .
B10 B3 B9 62.3(3) . .
B2 B3 B9 66.3(2) . .
C4 B5 B10 57.6(3) . .
C4 B5 B11 110.5(3) . .
B10 B5 B11 57.6(2) . .
C4 B5 B6 122.0(4) . .
B10 B5 B6 107.4(3) . .
B11 B5 B6 60.6(2) . .
B7 B6 B11 112.6(3) . .
B7 B6 B5 131.9(3) . .
B11 B6 B5 58.8(2) . .
B7 B6 B12' 59.4(3) . .
B11 B6 B12' 58.8(2) . .
B5 B6 B12' 112.5(3) . .
B7 B6 Na2 110.6(2) . 2_797
B11 B6 Na2 68.5(2) . 2_797
B5 B6 Na2 108.4(3) . 2_797
B12' B6 Na2 69.0(2) . 2_797
C1 B7 B6 123.6(3) . .
C1 B7 B12' 109.3(3) . .
B6 B7 B12' 61.7(3) . .
C1 B7 B8 56.4(3) . .
B6 B7 B8 107.5(3) . .
B12' B7 B8 56.7(3) . .
C1 B8 B12' 111.5(3) . .
C1 B8 B2 55.0(2) . .
B12' B8 B2 118.1(3) . .
C1 B8 B7 54.7(2) . .
B12' B8 B7 60.7(3) . .
B2 B8 B7 96.9(3) . .
C1 B8 B9 109.6(3) . .
B12' B8 B9 64.0(2) . .
B2 B8 B9 67.1(2) . .
B7 B8 B9 102.4(3) . .
B8 B9 B10 142.2(3) . .
B8 B9 B3 106.1(3) . .
B10 B9 B3 54.7(2) . .
B8 B9 B11 107.9(3) . .
B10 B9 B11 53.9(2) . .
B3 B9 B11 99.7(3) . .
B8 B9 B12' 54.1(2) . .
B10 B9 B12' 107.7(3) . .
B3 B9 B12' 126.7(3) . .
B11 B9 B12' 56.3(2) . .
B8 B9 B2 54.1(2) . .
B10 B9 B2 106.7(3) . .
B3 B9 B2 54.4(2) . .
B11 B9 B2 126.8(3) . .
B12' B9 B2 99.5(3) . .
B8 B9 Na4 117.0(3) . .
B10 B9 Na4 88.20(19) . .
B3 B9 Na4 69.01(17) . .
B11 B9 Na4 135.1(2) . .
B12' B9 Na4 162.2(2) . .
B2 B9 Na4 82.99(19) . .
C4 B10 B11 113.1(3) . .
C4 B10 B3 57.4(3) . .
B11 B10 B3 114.3(3) . .
C4 B10 B5 56.3(3) . .
B11 B10 B5 61.6(2) . .
B3 B10 B5 98.9(4) . .
C4 B10 B9 110.1(4) . .
B11 B10 B9 63.3(3) . .
B3 B10 B9 63.0(3) . .
B5 B10 B9 104.1(3) . .
B10 B11 B5 60.8(3) . .
B10 B11 B12' 121.7(4) . .
B5 B11 B12' 116.2(3) . .
B10 B11 B6 109.9(3) . .
B5 B11 B6 60.6(2) . .
B12' B11 B6 61.1(2) . .
B10 B11 B9 62.7(3) . .
B5 B11 B9 103.1(3) . .
B12' B11 B9 62.3(2) . .
B6 B11 B9 98.0(3) . .
B10 B11 Na2 165.5(3) . 2_797
B5 B11 Na2 114.8(2) . 2_797
B12' B11 Na2 72.80(18) . 2_797
B6 B11 Na2 76.10(18) . 2_797
B9 B11 Na2 130.59(19) . 2_797
B8 B12' B11 119.9(3) . .
B8 B12' B7 62.6(3) . .
B11 B12' B7 113.2(3) . .
B8 B12' B6 110.0(3) . .
B11 B12' B6 60.1(2) . .
B7 B12' B6 58.9(3) . .
B8 B12' B9 61.8(2) . .
B11 B12' B9 61.4(2) . .
B7 B12' B9 102.1(3) . .
B6 B12' B9 96.7(2) . .
B8 B12' Na2 168.5(2) . 2_797
B11 B12' Na2 71.5(2) . 2_797
B7 B12' Na2 114.8(2) . 2_797
B6 B12' Na2 75.3(2) . 2_797
B9 B12' Na2 128.6(3) . 2_797
B13 C14 B20 63.4(3) . .
B13 C14 B15 110.5(3) . .
B20 C14 B15 67.6(3) . .
B13 C14 Si1 118.8(2) . .
B20 C14 Si1 116.9(3) . .
B15 C14 Si1 126.2(3) . .
B13 C14 Yb2 83.3(2) . .
B20 C14 Yb2 120.1(3) . .
B15 C14 Yb2 81.6(2) . .
Si1 C14 Yb2 122.80(19) . .
B12 C11 B17 112.9(3) . .
B12 C11 B18 65.1(2) . .
B17 C11 B18 70.1(2) . .
C11 B12 B18 58.1(2) . .
C11 B12 B13 128.7(3) . .
B18 B12 B13 120.9(3) . .
C11 B12 B19 107.6(2) . .
B18 B12 B19 62.2(2) . .
B13 B12 B19 61.06(19) . .
C11 B12 Na3 150.7(3) . .
B18 B12 Na3 99.6(2) . .
B13 B12 Na3 77.84(18) . .
B19 B12 Na3 72.01(16) . .
C14 B13 B20 58.9(3) . .
C14 B13 B12 129.8(3) . .
B20 B13 B12 122.3(3) . .
C14 B13 B19 111.1(2) . .
B20 B13 B19 63.0(2) . .
B12 B13 B19 62.52(19) . .
C14 B15 B21 108.0(3) . .
C14 B15 B20 56.2(2) . .
B21 B15 B20 55.9(2) . .
C14 B15 B16 124.5(3) . .
B21 B15 B16 60.6(3) . .
B20 B15 B16 107.2(3) . .
B17 B16 B22 60.1(3) . .
B17 B16 B15 130.3(3) . .
B22 B16 B15 110.2(3) . .
B17 B16 B21 110.2(3) . .
B22 B16 B21 56.4(3) . .
B15 B16 B21 58.3(3) . .
C11 B17 B16 125.2(3) . .
C11 B17 B22 110.0(3) . .
B16 B17 B22 61.6(3) . .
C11 B17 B18 54.8(2) . .
B16 B17 B18 111.5(3) . .
B22 B17 B18 59.8(2) . .
C11 B17 Na1 114.1(3) . 2_797
B16 B17 Na1 113.0(2) . 2_797
B22 B17 Na1 71.8(2) . 2_797
B18 B17 Na1 78.43(19) . 2_797
C11 B18 B12 56.8(2) . .
C11 B18 B22 108.6(3) . .
B12 B18 B22 112.4(3) . .
C11 B18 B17 55.1(2) . .
B12 B18 B17 96.6(3) . .
B22 B18 B17 58.0(2) . .
C11 B18 B19 107.7(3) . .
B12 B18 B19 63.66(19) . .
B22 B18 B19 61.5(2) . .
B17 B18 B19 98.9(3) . .
B21 B19 B13 98.8(2) . .
B21 B19 B18 109.4(2) . .
B13 B19 B18 108.6(2) . .
B21 B19 B20 53.6(2) . .
B13 B19 B20 54.0(2) . .
B18 B19 B20 144.8(3) . .
B21 B19 B12 127.0(3) . .
B13 B19 B12 56.42(18) . .
B18 B19 B12 54.11(17) . .
B20 B19 B12 107.9(2) . .
C14 B20 B21 112.9(4) . .
C14 B20 B13 57.7(2) . .
B21 B20 B13 114.0(4) . .
C14 B20 B15 56.2(2) . .
B21 B20 B15 61.2(2) . .
B13 B20 B15 98.4(3) . .
C14 B20 B19 110.2(3) . .
B21 B20 B19 63.0(2) . .
B13 B20 B19 63.0(2) . .
B15 B20 B19 103.0(3) . .
B20 B21 B22 123.9(3) . .
B20 B21 B15 62.8(3) . .
B22 B21 B15 116.7(4) . .
B20 B21 B16 113.2(3) . .
B22 B21 B16 60.8(3) . .
B15 B21 B16 61.1(3) . .
B20 B21 B19 63.4(2) . .
B22 B21 B19 63.3(2) . .
B15 B21 B19 104.4(2) . .
B16 B21 B19 99.2(3) . .
B20 B21 Na2 164.4(3) . .
B22 B21 Na2 71.62(17) . .
B15 B21 Na2 112.09(19) . .
B16 B21 Na2 72.93(17) . .
B19 B21 Na2 131.1(2) . .
B21 B22 B17 114.3(3) . .
B21 B22 B18 120.5(3) . .
B17 B22 B18 62.3(2) . .
B21 B22 B16 62.7(3) . .
B17 B22 B16 58.4(3) . .
B18 B22 B16 110.9(3) . .
B21 B22 Na1 159.4(2) . 2_797
B17 B22 Na1 74.2(2) . 2_797
B18 B22 Na1 80.1(2) . 2_797
B16 B22 Na1 112.7(3) . 2_797
C20 C24 C23 102.4(4) . .
C20 C24 Si1 115.3(3) . .
C23 C24 Si1 110.5(3) . .
C13 C12 C23 120.5(5) . .
C12 C13 C25 114.4(5) . .
C15 C25 C13 127.0(6) . .
C25 C15 C22 118.1(6) . .
C17 C16 C21 123.3(6) . .
C16 C17 C18 118.9(6) . .
C17 C18 C19 118.6(7) . .
C20 C19 C18 121.7(6) . .
C19 C20 C21 120.3(5) . .
C19 C20 C24 129.1(5) . .
C21 C20 C24 110.6(5) . .
C20 C21 C22 109.1(5) . .
C20 C21 C16 117.2(6) . .
C22 C21 C16 133.7(6) . .
C23 C22 C21 109.4(5) . .
C23 C22 C15 119.4(5) . .
C21 C22 C15 131.1(5) . .
C22 C23 C12 120.5(5) . .
C22 C23 C24 108.3(4) . .
C12 C23 C24 131.2(5) . .
C43 C31 C40 101.4(4) . .
C43 C31 Si2 110.2(3) . .
C40 C31 Si2 116.8(3) . .
C33 C32 C43 122.2(4) . .
C32 C33 C34 121.1(5) . .
C35 C34 C33 121.9(7) . .
C34 C35 C42 120.5(5) . .
C37 C36 C41 118.8(7) . .
C36 C37 C38 123.1(5) . .
C39 C38 C37 118.1(6) . .
C40 C39 C38 123.6(6) . .
C39 C40 C41 118.2(4) . .
C39 C40 C31 131.4(5) . .
C41 C40 C31 110.3(4) . .
C40 C41 C36 117.9(6) . .
C40 C41 C42 112.5(4) . .
C36 C41 C42 129.3(6) . .
C35 C42 C41 138.6(5) . .
C35 C42 C43 117.6(5) . .
C41 C42 C43 103.8(5) . .
C32 C43 C42 116.6(5) . .
C32 C43 C31 131.5(4) . .
C42 C43 C31 111.9(4) . .
C54 O1 C51 109.0(2) . .
C54 O1 Na1 123.7(2) . .
C51 O1 Na1 122.3(2) . .
O1 C51 C52 109.9(2) . .
C51 C52 C53 105.9(2) . .
C52 C53 C54 104.3(2) . .
O1 C54 C53 108.6(2) . .
C55 O2 C58 110.7(2) . .
C55 O2 Na1 118.5(3) . .
C58 O2 Na1 123.2(2) . .
O2 C55 C56 106.6(2) . .
C55 C56 C57 105.47(16) . .
C56 C57 C58 104.2(2) . .
O2 C58 C57 102.0(2) . .
C62 O3 C59 111.9(5) . .
C62 O3 Na2 123.8(2) . .
C59 O3 Na2 123.3(4) . .
O3 C59 C60 103.2(5) . .
C61 C60 C59 109.1(6) . .
C62 C61 C60 103.4(5) . .
O3 C62 C61 110.1(3) . .
O4' O4 C63 93.8(4) . .
O4' O4 C66 66.5(4) . .
C63 O4 C66 105.0(2) . .
O4' O4 C63' 117.6(5) . .
C63 O4 C63' 23.8(3) . .
C66 O4 C63' 112.4(3) . .
O4' O4 Na2 102.0(6) . .
C63 O4 Na2 123.34(16) . .
C66 O4 Na2 131.29(18) . .
C63' O4 Na2 114.4(3) . .
O4 O4' C66 82.4(5) . .
O4 O4' C63 59.4(3) . .
C66 O4' C63 98.6(4) . .
O4 O4' Na2 62.9(6) . .
C66 O4' Na2 120.5(4) . .
C63 O4' Na2 102.1(3) . .
C63' C63 O4 115.6(5) . .
C63' C63 C64 121.5(7) . .
O4 C63 C64 109.3(2) . .
C63' C63 O4' 142.4(6) . .
O4 C63 O4' 26.8(3) . .
C64 C63 O4' 87.4(3) . .
C63 C63' O4 40.6(3) . .
C63 C63' C64 37.8(5) . .
O4 C63' C64 71.9(2) . .
O4' C66 O4 31.2(3) . .
O4' C66 C65 91.7(4) . .
O4 C66 C65 109.37(18) . .
C66 C65 C64 103.89(19) . .
C63 C64 C65 103.68(17) . .
C63 C64 C63' 20.7(2) . .
C65 C64 C63' 113.12(19) . .
C70 O5 C67 98.5(6) . .
C70 O5 Na3 126.2(4) . .
C67 O5 Na3 131.3(5) . .
O5 C67 C68 97.8(7) . .
C69 C68 C67 103.7(8) . .
C68 C69 C70 102.8(8) . .
O5 C70 C69 105.7(6) . .
C74 O6 C71 108.7(3) . .
C74 O6 Na3 135.3(2) . .
C71 O6 Na3 116.0(2) . .
O6 C71 C72 105.1(2) . .
C73 C72 C71 107.8(3) . .
C72 C73 C74 104.9(2) . .
O6 C74 C73 103.9(3) . .
C75 O7 C78 111.58(19) . .
C75 O7 Na3 123.5(2) . .
C78 O7 Na3 124.5(2) . .
O7 C75 C76 105.5(2) . .
C75 C76 C77 103.97(17) . .
C78 C77 C76 103.5(2) . .
O7 C78 C77 101.4(2) . .
C82 O8 C79 111.9(7) . .
C82 O8 Na4 112.7(4) . .
C79 O8 Na4 123.9(5) . .
O8 C79 C80 111.5(9) . .
C79 C80 C81 98.1(7) . .
C82 C81 C80 113.2(9) . .
O8 C82 C81 103.8(7) . .
O8 C82 Na4 44.4(3) . .
C81 C82 Na4 142.6(7) . .
C86 O9 C83 111.77(18) . .
C86 O9 Na4 117.3(3) . .
C83 O9 Na4 122.9(2) . .
O9 C83 C84 101.4(2) . .
C83 C84 C85 103.1(3) . .
C86 C85 C84 104.43(18) . .
O9 C86 C85 105.4(2) . .
C87 O10 C90 109.6(2) . .
C87 O10 Na4 126.23(15) . .
C90 O10 Na4 123.4(2) . .
O10 C87 C88 109.26(18) . .
C89 C88 C87 104.3(2) . .
C88 C89 C90 104.1(2) . .
O10 C90 C89 108.69(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 B17 2.872(4) 2_797
Yb1 B7 2.882(4) 2_797
Yb1 B16 2.888(5) 2_797
Yb1 B6 2.905(4) 2_797
Yb1 B17 2.872(4) .
Yb1 B7 2.882(4) .
Yb1 B16 2.888(5) .
Yb1 B6 2.905(4) .
Yb1 Na1 4.0688(19) .
Yb1 Na1 4.0688(19) 2_797
Yb1 Yb2 4.0838(4) .
Yb1 Yb2 4.0838(4) 2_797
Yb1 Na2 4.0913(19) .
Yb1 Na2 4.0913(19) 2_797
Yb2 C4 2.456(4) .
Yb2 C1 2.435(4) .
Yb2 B2 2.786(4) .
Yb2 B3 2.798(4) .
Yb2 B5 2.780(4) .
Yb2 B6 2.761(4) .
Yb2 B7 2.723(4) .
Yb2 C14 2.483(4) .
Yb2 C11 2.431(4) .
Yb2 B12 2.765(4) .
Yb2 B13 2.794(4) .
Yb2 B15 2.760(4) .
Yb2 B16 2.797(4) .
Yb2 B17 2.749(4) .
Si1 C14 1.810(4) .
Si1 C2 1.860(5) .
Si1 C3 1.885(4) .
Si1 C24 1.988(5) .
Si2 C4 1.835(3) .
Si2 C44 1.853(5) .
Si2 C45 1.888(5) .
Si2 C31 1.937(5) .
Na1 O1 2.283(3) .
Na1 O2 2.342(4) .
Na1 B22 2.997(5) 2_797
Na1 B17 3.034(5) 2_797
Na1 Na2 3.984(3) 2_797
Na2 O3 2.272(5) .
Na2 O4 2.404(3) .
Na2 O4' 2.643(7) .
Na2 B11 2.901(4) 2_797
Na2 B12' 2.921(5) 2_797
Na2 B21 2.951(4) .
Na2 B6 3.026(5) 2_797
Na2 Na1 3.984(3) 2_797
Na3 O7 2.267(3) .
Na3 O5 2.287(6) .
Na3 O6 2.372(4) .
Na3 B12 2.825(5) .
Na4 O9 2.270(4) .
Na4 O10 2.270(3) .
Na4 O8 2.348(5) .
Na4 B9 2.813(4) .
Na4 C82 3.097(9) .
C4 B5 1.602(5) .
C4 B3 1.611(5) .
C4 B10 1.625(7) .
C1 B2 1.567(5) .
C1 B7 1.587(6) .
C1 B8 1.620(6) .
B2 B8 1.764(5) .
B2 B3 1.781(5) .
B2 B9 2.006(7) .
B3 B10 1.725(7) .
B3 B9 1.885(5) .
B5 B10 1.759(7) .
B5 B11 1.774(6) .
B5 B6 1.806(5) .
B6 B7 1.775(7) .
B6 B11 1.806(6) .
B6 B12' 1.825(6) .
B6 Na2 3.026(5) 2_797
B7 B12' 1.785(7) .
B7 B8 1.816(6) .
B8 B12' 1.710(7) .
B8 B9 1.860(5) .
B9 B10 1.872(7) .
B9 B11 1.882(7) .
B9 B12' 1.897(5) .
B10 B11 1.702(5) .
B11 B12' 1.783(5) .
B11 Na2 2.901(4) 2_797
B12' Na2 2.921(5) 2_797
C14 B13 1.602(5) .
C14 B20 1.621(7) .
C14 B15 1.622(4) .
C11 B12 1.577(5) .
C11 B17 1.606(5) .
C11 B18 1.601(6) .
B12 B18 1.711(4) .
B12 B13 1.777(5) .
B12 B19 1.892(5) .
B13 B20 1.694(6) .
B13 B19 1.867(4) .
B15 B21 1.777(6) .
B15 B20 1.804(7) .
B15 B16 1.829(6) .
B16 B17 1.732(7) .
B16 B22 1.789(7) .
B16 B21 1.821(7) .
B17 B22 1.762(7) .
B17 B18 1.841(6) .
B17 Na1 3.034(5) 2_797
B18 B22 1.796(5) .
B18 B19 1.868(5) .
B19 B21 1.859(4) .
B19 B20 1.867(7) .
B20 B21 1.680(6) .
B21 B22 1.707(7) .
B22 Na1 2.997(5) 2_797
C24 C20 1.464(7) .
C24 C23 1.488(7) .
C12 C13 1.406(9) .
C12 C23 1.389(7) .
C13 C25 1.415(8) .
C25 C15 1.284(8) .
C15 C22 1.412(9) .
C16 C17 1.288(10) .
C16 C21 1.415(8) .
C17 C18 1.377(11) .
C18 C19 1.391(8) .
C19 C20 1.319(8) .
C20 C21 1.353(8) .
C21 C22 1.400(8) .
C22 C23 1.382(7) .
C31 C43 1.535(8) .
C31 C40 1.538(5) .
C32 C33 1.313(9) .
C32 C43 1.378(6) .
C33 C34 1.350(7) .
C34 C35 1.337(7) .
C35 C42 1.376(10) .
C36 C37 1.331(10) .
C36 C41 1.432(7) .
C37 C38 1.341(11) .
C38 C39 1.351(7) .
C39 C40 1.348(7) .
C40 C41 1.396(8) .
C41 C42 1.487(8) .
C42 C43 1.481(6) .
O1 C54 1.351(3) .
O1 C51 1.354(3) .
C51 C52 1.420(5) .
C52 C53 1.436(4) .
C53 C54 1.452(5) .
O2 C55 1.362(3) .
O2 C58 1.416(4) .
C55 C56 1.455(3) .
C56 C57 1.456(3) .
C57 C58 1.468(3) .
O3 C62 1.343(6) .
O3 C59 1.401(7) .
C59 C60 1.480(13) .
C60 C61 1.454(7) .
C61 C62 1.444(5) .
O4 O4' 0.706(7) .
O4 C63 1.347(3) .
O4 C66 1.352(3) .
O4 C63' 1.866(5) .
O4' C66 1.250(5) .
O4' C63 1.561(5) .
C63 C63' 0.835(7) .
C63 C64 1.448(3) .
C63' C64 2.015(8) .
C66 C65 1.446(3) .
C65 C64 1.451(3) .
O5 C70 1.379(10) .
O5 C67 1.425(10) .
C67 C68 1.533(15) .
C68 C69 1.391(10) .
C69 C70 1.506(13) .
O6 C74 1.372(5) .
O6 C71 1.406(5) .
C71 C72 1.426(6) .
C72 C73 1.431(5) .
C73 C74 1.479(6) .
O7 C75 1.377(4) .
O7 C78 1.433(4) .
C75 C76 1.461(3) .
C76 C77 1.470(3) .
C77 C78 1.457(3) .
O8 C82 1.308(11) .
O8 C79 1.411(8) .
C79 C80 1.393(14) .
C80 C81 1.500(14) .
C81 C82 1.407(11) .
O9 C86 1.381(4) .
O9 C83 1.417(4) .
C83 C84 1.467(3) .
C84 C85 1.468(3) .
C85 C86 1.458(3) .
O10 C87 1.345(3) .
O10 C90 1.355(2) .
C87 C88 1.447(3) .
C88 C89 1.445(3) .
C89 C90 1.446(3) .
