# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mpc035yb
_database_code_depnum_ccdc_archive 'CCDC 2237830'
loop_
_audit_author_name
_audit_author_address
'Michael Worle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2023-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H57 Si6 Yb1, 0.5(C7 H20 Si2)'
_chemical_formula_sum            'C24.50 H67 Si7 Yb'
_chemical_formula_weight         731.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   16.1800(8)
_cell_length_b                   16.1800(8)
_cell_length_c                   8.5692(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1942.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.354
_cell_measurement_theta_min      2.518
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    2.635
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1058 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.7667.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.522
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                3755
_reflns_number_total             3935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 1790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0112P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0359
_refine_special_details          
;
The structure contains solvent molecules 
which are highly disordered along  the c-axis. 
The disorder is described by partially
occupied (Me3Si)2CH2 
with all isotropic displacement parameters 
set equal and using distance restraints.
All hydrogen atoms, with exception of the
ones belonging to the solvent molecules, 
were found in the difference Fourier map and 
refined freely.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-Si3
 1.76 with sigma of 0.02
 C8-Si4
 1.77 with sigma of 0.02
 Si3-C13 = Si3-C12 = Si4-C11 = Si4-C9
 1.86 with sigma of 0.02
 Si3-C14 = Si4-C10
 1.87 with sigma of 0.02
 C8-C12 = C8-C11
 2.95 with sigma of 0.04
 C8-C10
 3.05 with sigma of 0.04
 C8-C13
 3 with sigma of 0.04
 C8-C14 = C8-C9
 2.98 with sigma of 0.04
 Si3-C13 \\sim Si3-C12 \\sim Si3-C14 \\sim Si4-C11 \\sim Si4-C10 \\sim Si4-C9
 with sigma of 0.02
 C13-C12 \\sim C12-C14 \\sim C14-C13 \\sim C11-C10 \\sim C10-C9 \\sim C9-C11
 with sigma of 0.04
 C8-C13 \\sim C8-C12 \\sim C8-C14 \\sim C8-C11 \\sim C8-C10 \\sim C8-C9
 with sigma of 0.04
 C8-Si3 \\sim C8-Si4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si3 \\sim Si4 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim
C14: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C13) = Uiso(Si3) = Uiso(C12) = Uiso(C14) = Uiso(C8) = Uiso(Si4) =
Uiso(C11) = Uiso(C9) = Uiso(C10)
4. Rigid body (RIGU) restrains
 Si3, Si4, C8, C9, C10, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Si3(0.16667) Si4(0.16667) C8(0.16667) H8A(0.16667) H8B(0.16667)
 C9(0.16667) H9A(0.16667) H9B(0.16667) H9C(0.16667) C10(0.16667) H10A(0.16667)
 H10B(0.16667) H10C(0.16667) C11(0.16667) H11A(0.16667) H11B(0.16667)
 H11C(0.16667) C12(0.16667) H12A(0.16667) H12B(0.16667) H12C(0.16667)
 C13(0.16667) H13A(0.16667) H13B(0.16667) H13C(0.16667) C14(0.16667)
 H14A(0.16667) H14B(0.16667) H14C(0.16667)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
6.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.666667 0.333333 0.81304(4) 0.01248(5) Uani 1 3 d S T P . .
H1 H 0.530(3) 0.206(3) 0.967(4) 0.020(9) Uiso 1 1 d . . . . .
H2A H 0.586(3) 0.245(4) 0.549(7) 0.060(15) Uiso 1 1 d . . . . .
Si1 Si 0.44791(6) 0.27953(6) 1.03311(9) 0.01886(17) Uani 1 1 d . . . . .
Si2 Si 0.45081(6) 0.16308(6) 0.73395(9) 0.01801(16) Uani 1 1 d . . . . .
C1 C 0.5118(2) 0.2386(2) 0.9044(3) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.5478(2) 0.1779(2) 0.5919(4) 0.0227(6) Uani 1 1 d . . . . .
H2B H 0.523(3) 0.137(3) 0.506(5) 0.033(10) Uiso 1 1 d . . . . .
H2C H 0.594(3) 0.165(3) 0.641(5) 0.046(13) Uiso 1 1 d . . . . .
C3 C 0.3740(3) 0.1992(3) 0.6245(5) 0.0294(7) Uani 1 1 d . . . . .
H3A H 0.323(3) 0.192(3) 0.681(6) 0.047(13) Uiso 1 1 d . . . . .
H3B H 0.352(3) 0.162(4) 0.528(8) 0.054(18) Uiso 1 1 d . . . . .
H3C H 0.404(3) 0.262(3) 0.601(4) 0.026(10) Uiso 1 1 d . . . . .
C4 C 0.3769(3) 0.0320(3) 0.7754(5) 0.0307(8) Uani 1 1 d . . . . .
H4A H 0.412(3) 0.007(3) 0.820(5) 0.040(11) Uiso 1 1 d . . . . .
H4B H 0.363(4) 0.000(4) 0.682(6) 0.043(12) Uiso 1 1 d . . . . .
H4C H 0.324(3) 0.017(3) 0.839(6) 0.043(13) Uiso 1 1 d . . . . .
C5 C 0.4399(3) 0.3808(3) 0.9441(5) 0.0305(8) Uani 1 1 d . . . . .
H5A H 0.505(4) 0.435(4) 0.920(6) 0.067(16) Uiso 1 1 d . . . . .
H5B H 0.404(4) 0.397(3) 1.016(6) 0.053(13) Uiso 1 1 d . . . . .
H5C H 0.410(5) 0.360(5) 0.853(8) 0.07(2) Uiso 1 1 d . . . . .
C6 C 0.5129(3) 0.3206(4) 1.2235(4) 0.0354(9) Uani 1 1 d . . . . .
H6A H 0.506(3) 0.267(4) 1.271(5) 0.056(16) Uiso 1 1 d . . . . .
H6B H 0.483(3) 0.342(3) 1.283(6) 0.046(13) Uiso 1 1 d . . . . .
H6C H 0.578(5) 0.360(5) 1.207(9) 0.10(2) Uiso 1 1 d . . . . .
C7 C 0.3223(3) 0.1863(3) 1.0804(6) 0.0354(10) Uani 1 1 d . . . . .
H7A H 0.290(4) 0.164(4) 0.990(6) 0.056(15) Uiso 1 1 d . . . . .
H7B H 0.294(4) 0.212(4) 1.151(6) 0.056(14) Uiso 1 1 d . . . . .
H7C H 0.317(3) 0.136(4) 1.131(6) 0.050(14) Uiso 1 1 d . . . . .
Si3 Si 0.0084(15) 0.000(2) 0.8699(7) 0.0698(17) Uiso 0.1667 1 d D U P A -1
Si4 Si 0.0127(11) 0.003(2) 0.4843(8) 0.0698(17) Uiso 0.1667 1 d D U P A -1
C8 C 0.0691(17) 0.010(2) 0.6787(15) 0.0698(17) Uiso 0.1667 1 d D U P A -1
H8A H 0.087109 -0.040249 0.678736 0.084 Uiso 0.1667 1 calc R U P A -1
H8B H 0.129510 0.071839 0.680849 0.084 Uiso 0.1667 1 calc R U P A -1
C9 C 0.1146(18) 0.056(3) 0.346(3) 0.0698(17) Uiso 0.1667 1 d D U P A -1
H9A H 0.159475 0.121658 0.376702 0.105 Uiso 0.1667 1 calc R U P A -1
H9B H 0.147047 0.018395 0.346935 0.105 Uiso 0.1667 1 calc R U P A -1
H9C H 0.090884 0.055291 0.240208 0.105 Uiso 0.1667 1 calc R U P A -1
C10 C -0.074(3) -0.122(2) 0.429(5) 0.0698(17) Uiso 0.1667 1 d D U P A -1
H10A H -0.126945 -0.148981 0.503124 0.105 Uiso 0.1667 1 calc R U P A -1
H10B H -0.098125 -0.123284 0.323675 0.105 Uiso 0.1667 1 calc R U P A -1
H10C H -0.041962 -0.160180 0.430401 0.105 Uiso 0.1667 1 calc R U P A -1
C11 C -0.048(3) 0.075(3) 0.485(4) 0.0698(17) Uiso 0.1667 1 d D U P A -1
H11A H -0.001538 0.140755 0.514817 0.105 Uiso 0.1667 1 calc R U P A -1
H11B H -0.072806 0.074056 0.381192 0.105 Uiso 0.1667 1 calc R U P A -1
H11C H -0.100039 0.047824 0.560989 0.105 Uiso 0.1667 1 calc R U P A -1
C12 C 0.066(3) -0.043(3) 1.016(3) 0.0698(17) Uiso 0.1667 1 d D U P A -1
H12A H 0.133168 0.005501 1.027411 0.105 Uiso 0.1667 1 calc R U P A -1
H12B H 0.033490 -0.052610 1.117223 0.105 Uiso 0.1667 1 calc R U P A -1
H12C H 0.059849 -0.102804 0.980471 0.105 Uiso 0.1667 1 calc R U P A -1
C13 C 0.036(3) 0.122(2) 0.919(5) 0.0698(17) Uiso 0.1667 1 d D U P A -1
H13A H 0.104977 0.163708 0.926488 0.105 Uiso 0.1667 1 calc R U P A -1
H13B H 0.010296 0.145508 0.837718 0.105 Uiso 0.1667 1 calc R U P A -1
H13C H 0.006248 0.121094 1.019503 0.105 Uiso 0.1667 1 calc R U P A -1
C14 C -0.1184(18) -0.091(2) 0.850(4) 0.0698(17) Uiso 0.1667 1 d D U P A -1
H14A H -0.123954 -0.153033 0.824035 0.105 Uiso 0.1667 1 calc R U P A -1
H14B H -0.151432 -0.097173 0.948891 0.105 Uiso 0.1667 1 calc R U P A -1
H14C H -0.147384 -0.072759 0.767105 0.105 Uiso 0.1667 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H1 2.51(4) . ?
Yb1 H2A 2.65(6) . ?
Yb1 Si2 3.2596(8) 2_655 ?
Yb1 Si2 3.2596(8) . ?
Yb1 Si2 3.2596(8) 3_665 ?
Yb1 C1 2.324(3) 2_655 ?
Yb1 C1 2.324(3) . ?
Yb1 C1 2.324(3) 3_665 ?
Yb1 C2 2.963(3) 3_665 ?
Yb1 C2 2.963(3) . ?
Yb1 C2 2.963(3) 2_655 ?
Si1 C1 1.846(3) . ?
Si1 C5 1.870(4) . ?
Si1 C6 1.873(4) . ?
Si1 C7 1.872(4) . ?
Si2 C1 1.843(3) . ?
Si2 C2 1.905(3) . ?
Si2 C3 1.869(3) . ?
Si2 C4 1.876(4) . ?
C1 H1 0.90(4) . ?
C2 H2A 1.01(5) . ?
C2 H2B 0.93(4) . ?
C2 H2C 0.97(5) . ?
C3 H3A 0.91(5) . ?
C3 H3B 0.98(6) . ?
C3 H3C 0.90(4) . ?
C4 H4A 0.93(5) . ?
C4 H4B 0.92(5) . ?
C4 H4C 0.94(5) . ?
C5 H5A 1.00(5) . ?
C5 H5B 0.97(5) . ?
C5 H5C 0.89(7) . ?
C6 H6A 0.92(5) . ?
C6 H6B 0.89(5) . ?
C6 H6C 0.93(7) . ?
C7 H7A 0.91(5) . ?
C7 H7B 0.97(5) . ?
C7 H7C 0.89(6) . ?
Si3 C8 1.874(15) . ?
Si3 C12 1.878(16) . ?
Si3 C13 1.848(16) . ?
Si3 C14 1.840(16) . ?
Si4 C8 1.875(15) . ?
Si4 C9 1.857(15) . ?
Si4 C10 1.854(16) . ?
Si4 C11 1.858(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
H1 Yb1 H2A 90.7(15) . . ?
Si2 Yb1 H1 128.6(8) 3_665 . ?
Si2 Yb1 H1 44.5(9) . . ?
Si2 Yb1 H1 114.7(8) 2_655 . ?
Si2 Yb1 H2A 48.2(11) . . ?
Si2 Yb1 H2A 86.9(9) 2_655 . ?
Si2 Yb1 H2A 100.8(11) 3_665 . ?
Si2 Yb1 Si2 115.796(10) 2_655 . ?
Si2 Yb1 Si2 115.795(10) 2_655 3_665 ?
Si2 Yb1 Si2 115.795(10) . 3_665 ?
C1 Yb1 H1 88.4(8) 2_655 . ?
C1 Yb1 H1 21.1(8) . . ?
C1 Yb1 H1 115.4(8) 3_665 . ?
C1 Yb1 H2A 108.2(9) 2_655 . ?
C1 Yb1 H2A 134.3(11) 3_665 . ?
C1 Yb1 H2A 81.5(11) . . ?
C1 Yb1 Si2 132.48(7) 3_665 . ?
C1 Yb1 Si2 111.63(7) 2_655 . ?
C1 Yb1 Si2 132.48(7) 2_655 3_665 ?
C1 Yb1 Si2 132.48(7) . 2_655 ?
C1 Yb1 Si2 111.62(7) 3_665 2_655 ?
C1 Yb1 Si2 33.52(7) 2_655 2_655 ?
C1 Yb1 Si2 33.52(7) 3_665 3_665 ?
C1 Yb1 Si2 111.62(7) . 3_665 ?
C1 Yb1 Si2 33.52(7) . . ?
C1 Yb1 C1 109.25(7) 2_655 3_665 ?
C1 Yb1 C1 109.25(7) 2_655 . ?
C1 Yb1 C1 109.25(7) . 3_665 ?
C1 Yb1 C2 68.13(10) . . ?
C1 Yb1 C2 98.28(10) 2_655 . ?
C1 Yb1 C2 98.28(10) 3_665 2_655 ?
C1 Yb1 C2 151.05(10) 3_665 . ?
C1 Yb1 C2 151.05(10) . 2_655 ?
C1 Yb1 C2 68.13(10) 2_655 2_655 ?
C1 Yb1 C2 98.27(10) . 3_665 ?
C1 Yb1 C2 68.13(10) 3_665 3_665 ?
C1 Yb1 C2 151.05(10) 2_655 3_665 ?
C2 Yb1 H1 144.1(8) 2_655 . ?
C2 Yb1 H1 119.4(9) 3_665 . ?
C2 Yb1 H1 73.1(9) . . ?
C2 Yb1 H2A 72.7(11) 2_655 . ?
C2 Yb1 H2A 19.7(11) . . ?
C2 Yb1 H2A 66.4(10) 3_665 . ?
C2 Yb1 Si2 86.45(7) 2_655 3_665 ?
C2 Yb1 Si2 118.68(7) 2_655 . ?
C2 Yb1 Si2 118.68(7) 3_665 2_655 ?
C2 Yb1 Si2 86.45(7) 3_665 . ?
C2 Yb1 Si2 35.24(7) 3_665 3_665 ?
C2 Yb1 Si2 118.68(7) . 3_665 ?
C2 Yb1 Si2 35.24(7) . . ?
C2 Yb1 Si2 35.24(7) 2_655 2_655 ?
C2 Yb1 Si2 86.45(7) . 2_655 ?
C2 Yb1 C2 83.48(10) 2_655 3_665 ?
C2 Yb1 C2 83.48(10) 2_655 . ?
C2 Yb1 C2 83.48(10) . 3_665 ?
C1 Si1 C5 111.55(15) . . ?
C1 Si1 C6 109.37(15) . . ?
C1 Si1 C7 114.65(18) . . ?
C5 Si1 C6 108.5(2) . . ?
C5 Si1 C7 105.8(2) . . ?
C7 Si1 C6 106.7(2) . . ?
C1 Si2 Yb1 44.15(9) . . ?
C1 Si2 C2 106.80(14) . . ?
C1 Si2 C3 114.18(16) . . ?
C1 Si2 C4 115.28(16) . . ?
C2 Si2 Yb1 63.85(10) . . ?
C3 Si2 Yb1 116.04(13) . . ?
C3 Si2 C2 105.98(17) . . ?
C3 Si2 C4 107.54(18) . . ?
C4 Si2 Yb1 136.39(13) . . ?
C4 Si2 C2 106.38(18) . . ?
Yb1 C1 H1 91(2) . . ?
Si1 C1 Yb1 125.25(14) . . ?
Si1 C1 H1 105(2) . . ?
Si2 C1 Yb1 102.32(12) . . ?
Si2 C1 H1 108(2) . . ?
Si2 C1 Si1 120.09(16) . . ?
Yb1 C2 H2A 62(3) . . ?
Yb1 C2 H2B 166(2) . . ?
Yb1 C2 H2C 70(3) . . ?
H2A C2 H2B 107(4) . . ?
H2A C2 H2C 105(4) . . ?
Si2 C2 Yb1 80.92(11) . . ?
Si2 C2 H2A 113(3) . . ?
Si2 C2 H2B 112(2) . . ?
Si2 C2 H2C 112(3) . . ?
H2B C2 H2C 107(3) . . ?
Si2 C3 H3A 113(3) . . ?
Si2 C3 H3B 109(3) . . ?
Si2 C3 H3C 113(2) . . ?
H3A C3 H3B 110(4) . . ?
H3A C3 H3C 102(4) . . ?
H3B C3 H3C 109(4) . . ?
Si2 C4 H4A 113(3) . . ?
Si2 C4 H4B 108(3) . . ?
Si2 C4 H4C 113(3) . . ?
H4A C4 H4B 98(4) . . ?
H4A C4 H4C 109(4) . . ?
H4B C4 H4C 115(4) . . ?
Si1 C5 H5A 111(3) . . ?
Si1 C5 H5B 107(3) . . ?
Si1 C5 H5C 107(4) . . ?
H5A C5 H5B 114(4) . . ?
H5A C5 H5C 107(5) . . ?
H5B C5 H5C 112(5) . . ?
Si1 C6 H6A 106(3) . . ?
Si1 C6 H6B 108(3) . . ?
Si1 C6 H6C 111(5) . . ?
H6A C6 H6B 107(4) . . ?
H6A C6 H6C 106(5) . . ?
H6B C6 H6C 118(5) . . ?
Si1 C7 H7A 108(3) . . ?
Si1 C7 H7B 110(3) . . ?
Si1 C7 H7C 114(3) . . ?
H7A C7 H7B 114(4) . . ?
H7A C7 H7C 107(5) . . ?
H7B C7 H7C 104(4) . . ?
C8 Si3 C12 106.6(13) . . ?
C13 Si3 C8 105.7(16) . . ?
C13 Si3 C12 109.8(17) . . ?
C14 Si3 C8 108.4(14) . . ?
C14 Si3 C12 109.0(17) . . ?
C14 Si3 C13 116.9(18) . . ?
C9 Si4 C8 104.4(13) . . ?
C9 Si4 C11 109.6(18) . . ?
C10 Si4 C8 112.0(17) . . ?
C10 Si4 C9 110.6(18) . . ?
C10 Si4 C11 109.8(18) . . ?
C11 Si4 C8 110.4(13) . . ?
Si3 C8 Si4 123.7(12) . . ?
Si3 C8 H8A 106.4 . . ?
Si3 C8 H8B 106.4 . . ?
Si4 C8 H8A 106.4 . . ?
Si4 C8 H8B 106.4 . . ?
H8A C8 H8B 106.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 Si2 C1 Si1 144.0(2) . . . . ?
C2 Si2 C1 Yb1 13.60(16) . . . . ?
C2 Si2 C1 Si1 157.63(18) . . . . ?
C3 Si2 C1 Yb1 -103.20(17) . . . . ?
C3 Si2 C1 Si1 40.8(2) . . . . ?
C4 Si2 C1 Yb1 131.53(17) . . . . ?
C4 Si2 C1 Si1 -84.4(2) . . . . ?
C5 Si1 C1 Yb1 58.0(2) . . . . ?
C5 Si1 C1 Si2 -77.4(2) . . . . ?
C6 Si1 C1 Yb1 -62.1(2) . . . . ?
C6 Si1 C1 Si2 162.6(2) . . . . ?
C7 Si1 C1 Yb1 178.1(2) . . . . ?
C7 Si1 C1 Si2 42.8(3) . . . . ?
C9 Si4 C8 Si3 162(2) . . . . ?
C10 Si4 C8 Si3 -78(2) . . . . ?
C11 Si4 C8 Si3 44(3) . . . . ?
C12 Si3 C8 Si4 155.5(19) . . . . ?
C13 Si3 C8 Si4 -88(2) . . . . ?
C14 Si3 C8 Si4 38(2) . . . . ?

_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_micha_p_1
_database_code_depnum_ccdc_archive 'CCDC 2237831'
loop_
_audit_author_name
_audit_author_address
'Michael Worle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2023-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H59 O Si4 Yb'
_chemical_formula_sum            'C28 H59 O Si4 Yb'
_chemical_formula_weight         697.15
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7256(7)
_cell_length_b                   13.6737(7)
_cell_length_c                   20.4896(11)
_cell_angle_alpha                89.3522(8)
_cell_angle_beta                 89.6376(8)
_cell_angle_gamma                89.7839(8)
_cell_volume                     3565.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.77
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.775
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0635 before and 0.0409 after correction.
The Ratio of minimum to maximum transmission is 0.8225.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.568
_diffrn_reflns_theta_min         0.994
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART Apex2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15452
_reflns_number_total             21831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         21831
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+3.8636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          
;
All hydrogen atoms were found in the 
difference Fourier map. 
Hydrogen atoms of methyl groups 
with large distances to the metal 
atom were placed at calculated positions 
and refined according to the riding model.
Hydrogen atoms close to the 
metal center were refined freely 
with exception of the hydrogen atoms 
at C8B and C8AB. 
The hydrogen atom at the carbon atom 
C8AB with an occupancy of about 30 percent 
cannot be located from the difference density map 
and has therefore been placed at a 
calculated position and refined 
using the riding model. 
One SiMe3-group in each molecule 
is disordered over two sites and 
has been described by split positions.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8AA-H8AA \\sim C1B-H1BA \\sim C8B-H8B \\sim C1A-H1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Si3C) = Uanis(Si3A)
Uanis(C8AB) = Uanis(C8AA)
Uanis(C143) = Uanis(C12B) = Uanis(C141) = Uanis(C14B) = Uanis(C13B) =
Uanis(C142)
4. Others
 Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C14B)=Sof(H14J)=Sof(H14K)=
 Sof(H14L)=Sof(C142)=Sof(H14M)=Sof(H14N)=Sof(H14O)=1-FVAR(1)
 Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C141)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C143)=Sof(H14G)=Sof(H14H)=Sof(H14I)=FVAR(1)
 Sof(Si3C)=Sof(C1)=Sof(H1B)=Sof(H1C)=Sof(H1D)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C8AB)=Sof(H8AB)=1-FVAR(2)
 Sof(H8AA)=Sof(Si3A)=Sof(C8AA)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C8AB(H8AB), C8B(H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C17A(H17A), C18A(H18A), C19A(H19A), C17B(H17B), C18B(H18B), C19B(H19B)
5.c Idealised Me refined as rotating group:
 C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,
 H6AC), C7A(H7AA,H7AB,H7AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C),
 C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C26A(H26A,
 H26B,H26C), C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C12A(H12A,H12B,H12C),
 C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C1(H1B,H1C,H1D), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C), C3B(H3BA,H3BB,H3BC), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC),
  C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC), C10B(H10D,H10E,H10F), C11B(H11D,
 H11E,H11F), C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F),
 C26B(H26D,H26E,H26F), C27B(H27D,H27E,H27F), C28B(H28D,H28E,H28F), C13B(H13D,
 H13E,H13F), C141(H14D,H14E,H14F), C143(H14G,H14H,H14I), C12B(H12D,H12E,H12F),
 C14B(H14J,H14K,H14L), C142(H14M,H14N,H14O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1A Yb 0.96655(2) 0.86523(2) 0.25396(2) 0.02226(4) Uani 1 1 d . . . . .
H1A H 0.974(3) 0.824(4) 0.380(2) 0.087(19) Uiso 1 1 d D . . . .
H2AA H 1.004(3) 0.698(3) 0.215(2) 0.041(12) Uiso 1 1 d . . . . .
H2AB H 0.902(4) 0.679(3) 0.258(2) 0.039(12) Uiso 1 1 d . . . . .
H8AA H 1.151(4) 0.875(4) 0.2193(19) 0.030(15) Uiso 0.688(4) 1 d D . P . .
H9AB H 1.008(3) 1.032(3) 0.295(2) 0.042(12) Uiso 1 1 d . . . . .
H9AC H 0.926(3) 1.044(3) 0.2440(19) 0.031(11) Uiso 1 1 d . . . . .
Si1A Si 1.13535(7) 0.87780(7) 0.40794(5) 0.0232(2) Uani 1 1 d . . . . .
Si2A Si 1.05142(8) 0.68906(8) 0.33527(5) 0.0273(2) Uani 1 1 d . . . . .
Si4A Si 1.09471(10) 1.03027(8) 0.18585(7) 0.0411(3) Uani 1 1 d . . . . .
O1A O 0.80687(17) 0.87107(17) 0.25064(11) 0.0226(5) Uani 1 1 d . . . . .
C1A C 1.0383(3) 0.8197(3) 0.35437(19) 0.0280(8) Uani 1 1 d D . . . .
C2A C 0.9774(3) 0.6671(3) 0.2559(2) 0.0308(8) Uani 1 1 d . . . . .
H2AC H 0.982(4) 0.600(4) 0.248(2) 0.056(15) Uiso 1 1 d . . . . .
C3A C 1.1885(3) 0.6490(3) 0.3168(2) 0.0397(10) Uani 1 1 d . . . . .
H3AA H 1.187246 0.584396 0.296645 0.060 Uiso 1 1 calc R U . . .
H3AB H 1.228831 0.645575 0.357330 0.060 Uiso 1 1 calc R U . . .
H3AC H 1.221394 0.696117 0.286674 0.060 Uiso 1 1 calc R U . . .
C4A C 0.9881(3) 0.6058(3) 0.3966(2) 0.0354(9) Uani 1 1 d . . . . .
H4AA H 0.916630 0.628959 0.405958 0.053 Uiso 1 1 calc R U . . .
H4AB H 1.029185 0.605330 0.436892 0.053 Uiso 1 1 calc R U . . .
H4AC H 0.985147 0.539438 0.379167 0.053 Uiso 1 1 calc R U . . .
C5A C 1.2704(3) 0.8865(4) 0.3730(2) 0.0470(12) Uani 1 1 d . . . . .
H5AA H 1.299402 0.820575 0.367402 0.071 Uiso 1 1 calc R U . . .
H5AB H 1.315147 0.923350 0.402568 0.071 Uiso 1 1 calc R U . . .
H5AC H 1.267688 0.920037 0.330487 0.071 Uiso 1 1 calc R U . . .
C6A C 1.1466(3) 0.8104(3) 0.48765(19) 0.0368(9) Uani 1 1 d . . . . .
H6AA H 1.077556 0.807633 0.508987 0.055 Uiso 1 1 calc R U . . .
H6AB H 1.196156 0.844458 0.515828 0.055 Uiso 1 1 calc R U . . .
H6AC H 1.172104 0.743781 0.479853 0.055 Uiso 1 1 calc R U . . .
C7A C 1.0934(3) 1.0059(3) 0.4272(2) 0.0391(10) Uani 1 1 d . . . . .
H7AA H 1.107224 1.048499 0.389336 0.059 Uiso 1 1 calc R U . . .
H7AB H 1.132914 1.029222 0.464758 0.059 Uiso 1 1 calc R U . . .
H7AC H 1.018072 1.006801 0.437423 0.059 Uiso 1 1 calc R U . . .
C9A C 0.9970(3) 1.0604(3) 0.2528(2) 0.0294(8) Uani 1 1 d . . . . .
H9AA H 1.005(4) 1.126(3) 0.263(2) 0.047(13) Uiso 1 1 d . . . . .
C10A C 1.0430(3) 1.0982(3) 0.1132(2) 0.0430(11) Uani 1 1 d . . . . .
H10A H 0.975555 1.070153 0.100411 0.064 Uiso 1 1 calc R U . . .
H10B H 1.093234 1.092942 0.076990 0.064 Uiso 1 1 calc R U . . .
H10C H 1.033039 1.167230 0.124194 0.064 Uiso 1 1 calc R U . . .
C11A C 1.2224(3) 1.0832(4) 0.2121(3) 0.0635(16) Uani 1 1 d . . . . .
H11A H 1.242432 1.054668 0.254315 0.095 Uiso 1 1 calc R U . . .
H11B H 1.215088 1.154238 0.216181 0.095 Uiso 1 1 calc R U . . .
H11C H 1.276777 1.068482 0.179518 0.095 Uiso 1 1 calc R U . . .
C15A C 0.7003(3) 0.8748(2) 0.24692(17) 0.0216(7) Uani 1 1 d . . . . .
C16A C 0.6516(3) 0.8606(3) 0.18585(18) 0.0273(8) Uani 1 1 d . . . . .
C17A C 0.5422(3) 0.8627(3) 0.1839(2) 0.0337(9) Uani 1 1 d . . . . .
H17A H 0.507891 0.851900 0.143541 0.040 Uiso 1 1 calc R U . . .
C18A C 0.4824(3) 0.8800(3) 0.2390(2) 0.0387(10) Uani 1 1 d . . . . .
H18A H 0.407855 0.881016 0.236499 0.046 Uiso 1 1 calc R U . . .
C19A C 0.5312(3) 0.8956(3) 0.2976(2) 0.0309(8) Uani 1 1 d . . . . .
H19A H 0.488980 0.908699 0.334927 0.037 Uiso 1 1 calc R U . . .
C20A C 0.6401(3) 0.8932(2) 0.30466(18) 0.0242(7) Uani 1 1 d . . . . .
C21A C 0.6902(3) 0.9077(3) 0.37165(18) 0.0276(8) Uani 1 1 d . . . . .
C22A C 0.7652(3) 0.9955(3) 0.37028(19) 0.0332(9) Uani 1 1 d . . . . .
H22A H 0.821731 0.983753 0.338568 0.050 Uiso 1 1 calc R U . . .
H22B H 0.795482 1.004017 0.413707 0.050 Uiso 1 1 calc R U . . .
H22C H 0.726366 1.054696 0.357696 0.050 Uiso 1 1 calc R U . . .
C23A C 0.7467(3) 0.8133(3) 0.39327(18) 0.0312(8) Uani 1 1 d . . . . .
H23A H 0.694654 0.762171 0.402324 0.047 Uiso 1 1 calc R U . . .
H23B H 0.787160 0.825721 0.432836 0.047 Uiso 1 1 calc R U . . .
H23C H 0.794272 0.791801 0.358437 0.047 Uiso 1 1 calc R U . . .
C24A C 0.6083(3) 0.9300(3) 0.4249(2) 0.0387(10) Uani 1 1 d . . . . .
H24A H 0.569121 0.989303 0.412877 0.058 Uiso 1 1 calc R U . . .
H24B H 0.644009 0.940102 0.466531 0.058 Uiso 1 1 calc R U . . .
H24C H 0.559628 0.874968 0.429301 0.058 Uiso 1 1 calc R U . . .
C25A C 0.7145(3) 0.8452(3) 0.12219(19) 0.0332(9) Uani 1 1 d . . . . .
C26A C 0.7845(3) 0.7535(3) 0.1270(2) 0.0404(10) Uani 1 1 d . . . . .
H26A H 0.842038 0.765343 0.157389 0.061 Uiso 1 1 calc R U . . .
H26B H 0.813496 0.738597 0.083776 0.061 Uiso 1 1 calc R U . . .
H26C H 0.742488 0.698039 0.142792 0.061 Uiso 1 1 calc R U . . .
C27A C 0.6421(4) 0.8302(4) 0.0633(2) 0.0551(14) Uani 1 1 d . . . . .
H27A H 0.596495 0.773739 0.071726 0.083 Uiso 1 1 calc R U . . .
H27B H 0.684817 0.818422 0.024241 0.083 Uiso 1 1 calc R U . . .
H27C H 0.598760 0.888785 0.056572 0.083 Uiso 1 1 calc R U . . .
C28A C 0.7816(4) 0.9354(3) 0.10598(19) 0.0398(10) Uani 1 1 d . . . . .
H28A H 0.735515 0.991287 0.096378 0.060 Uiso 1 1 calc R U . . .
H28B H 0.825987 0.921973 0.067857 0.060 Uiso 1 1 calc R U . . .
H28C H 0.826057 0.950613 0.143371 0.060 Uiso 1 1 calc R U . . .
Si3A Si 1.1636(3) 0.8467(2) 0.10931(16) 0.0291(5) Uani 0.688(4) 1 d . . P A 1
C8AA C 1.1080(4) 0.8985(4) 0.1838(2) 0.0218(9) Uani 0.688(4) 1 d D . P A 1
C12A C 1.2757(5) 0.9198(5) 0.0724(3) 0.0433(16) Uani 0.688(4) 1 d . . P A 1
H12A H 1.249051 0.983069 0.056519 0.065 Uiso 0.688(4) 1 calc R U P A 1
H12B H 1.306557 0.883720 0.035895 0.065 Uiso 0.688(4) 1 calc R U P A 1
H12C H 1.329342 0.930580 0.105588 0.065 Uiso 0.688(4) 1 calc R U P A 1
C13A C 1.0638(5) 0.8369(7) 0.0438(4) 0.064(3) Uani 0.688(4) 1 d . . P A 1
H13A H 1.009334 0.790310 0.057384 0.096 Uiso 0.688(4) 1 calc R U P A 1
H13B H 1.097737 0.813947 0.003654 0.096 Uiso 0.688(4) 1 calc R U P A 1
H13C H 1.031777 0.901132 0.035735 0.096 Uiso 0.688(4) 1 calc R U P A 1
C14A C 1.2224(8) 0.7244(5) 0.1272(4) 0.065(3) Uani 0.688(4) 1 d . . P A 1
H14A H 1.278683 0.731215 0.159293 0.098 Uiso 0.688(4) 1 calc R U P A 1
H14B H 1.251431 0.696910 0.086947 0.098 Uiso 0.688(4) 1 calc R U P A 1
H14C H 1.168148 0.680656 0.144870 0.098 Uiso 0.688(4) 1 calc R U P A 1
Si3C Si 1.1444(7) 0.8241(6) 0.0996(4) 0.0291(5) Uani 0.312(4) 1 d . . P A 2
C1 C 1.0703(12) 0.7254(13) 0.0637(7) 0.049(4) Uani 0.312(4) 1 d . . P A 2
H1B H 1.042943 0.682409 0.098370 0.074 Uiso 0.312(4) 1 calc R U P A 2
H1C H 1.116313 0.687739 0.034717 0.074 Uiso 0.312(4) 1 calc R U P A 2
H1D H 1.011627 0.752692 0.038556 0.074 Uiso 0.312(4) 1 calc R U P A 2
C2 C 1.2586(11) 0.7818(13) 0.1462(7) 0.042(4) Uani 0.312(4) 1 d . . P A 2
H2A H 1.286498 0.835989 0.171617 0.063 Uiso 0.312(4) 1 calc R U P A 2
H2B H 1.312945 0.758213 0.116035 0.063 Uiso 0.312(4) 1 calc R U P A 2
H2C H 1.237530 0.728453 0.175762 0.063 Uiso 0.312(4) 1 calc R U P A 2
C3 C 1.1934(13) 0.9035(11) 0.0304(7) 0.052(4) Uani 0.312(4) 1 d . . P A 2
H3A H 1.134530 0.940511 0.011727 0.078 Uiso 0.312(4) 1 calc R U P A 2
H3B H 1.225152 0.862336 -0.003306 0.078 Uiso 0.312(4) 1 calc R U P A 2
H3C H 1.246155 0.949066 0.046702 0.078 Uiso 0.312(4) 1 calc R U P A 2
C8AB C 1.0515(8) 0.8951(8) 0.1522(5) 0.0218(9) Uani 0.312(4) 1 d . . P A 2
H8AB H 0.991839 0.910546 0.122195 0.026 Uiso 0.312(4) 1 calc R U P A 2
Yb1B Yb 0.45816(2) 0.36800(2) 0.25033(2) 0.01868(4) Uani 1 1 d . . . . .
H1BA H 0.463(2) 0.426(3) 0.3707(18) 0.040(12) Uiso 1 1 d D . . . .
H2BA H 0.491(3) 0.532(2) 0.2066(16) 0.012(8) Uiso 1 1 d . . . . .
H2BB H 0.389(3) 0.553(3) 0.253(2) 0.036(11) Uiso 1 1 d . . . . .
H9BB H 0.521(3) 0.209(3) 0.298(2) 0.038(12) Uiso 1 1 d . . . . .
H9BC H 0.436(4) 0.186(3) 0.252(2) 0.038(12) Uiso 1 1 d . . . . .
Si1B Si 0.62561(7) 0.36503(7) 0.40378(5) 0.02155(19) Uani 1 1 d . . . . .
Si2B Si 0.54844(7) 0.55019(7) 0.32172(5) 0.02101(19) Uani 1 1 d . . . . .
Si3B Si 0.63625(7) 0.38969(8) 0.09512(5) 0.0232(2) Uani 1 1 d . . . . .
Si4B Si 0.58949(8) 0.20243(7) 0.18403(5) 0.0235(2) Uani 1 1 d . . . . .
O1B O 0.29878(16) 0.35965(17) 0.24813(11) 0.0211(5) Uani 1 1 d . . . . .
C1B C 0.5295(3) 0.4221(2) 0.34783(16) 0.0204(7) Uani 1 1 d D . . . .
C2B C 0.4657(3) 0.5697(3) 0.24543(19) 0.0261(8) Uani 1 1 d . . . . .
H2BC H 0.474(3) 0.629(3) 0.2368(18) 0.023(10) Uiso 1 1 d . . . . .
C3B C 0.6860(3) 0.5802(3) 0.29669(18) 0.0280(8) Uani 1 1 d . . . . .
H3BA H 0.731996 0.575773 0.334812 0.042 Uiso 1 1 calc R U . . .
H3BB H 0.688299 0.646777 0.278516 0.042 Uiso 1 1 calc R U . . .
H3BC H 0.710006 0.533833 0.263606 0.042 Uiso 1 1 calc R U . . .
C4B C 0.4978(3) 0.6421(3) 0.38106(18) 0.0291(8) Uani 1 1 d . . . . .
H4BA H 0.500872 0.707557 0.361167 0.044 Uiso 1 1 calc R U . . .
H4BB H 0.541056 0.640325 0.420449 0.044 Uiso 1 1 calc R U . . .
H4BC H 0.424844 0.626639 0.392674 0.044 Uiso 1 1 calc R U . . .
C5B C 0.7477(3) 0.3261(3) 0.35970(19) 0.0343(9) Uani 1 1 d . . . . .
H5BA H 0.729691 0.278252 0.326368 0.051 Uiso 1 1 calc R U . . .
H5BB H 0.796869 0.296444 0.390840 0.051 Uiso 1 1 calc R U . . .
H5BC H 0.780492 0.383240 0.338804 0.051 Uiso 1 1 calc R U . . .
C6B C 0.6678(3) 0.4495(3) 0.47037(18) 0.0332(9) Uani 1 1 d . . . . .
H6BA H 0.705129 0.505476 0.451119 0.050 Uiso 1 1 calc R U . . .
H6BB H 0.714590 0.414315 0.500430 0.050 Uiso 1 1 calc R U . . .
H6BC H 0.605815 0.472705 0.494274 0.050 Uiso 1 1 calc R U . . .
C7B C 0.5650(3) 0.2553(3) 0.44462(18) 0.0309(8) Uani 1 1 d . . . . .
H7BA H 0.498400 0.274204 0.465225 0.046 Uiso 1 1 calc R U . . .
H7BB H 0.612973 0.229537 0.477931 0.046 Uiso 1 1 calc R U . . .
H7BC H 0.552109 0.204913 0.412047 0.046 Uiso 1 1 calc R U . . .
C8B C 0.5883(3) 0.3361(2) 0.17288(17) 0.0235(7) Uani 1 1 d D . . . .
H8B H 0.650726 0.351415 0.200275 0.028 Uiso 1 1 calc DR U . . .
C9B C 0.5024(3) 0.1745(3) 0.2580(2) 0.0276(8) Uani 1 1 d . . . . .
H9BA H 0.510(3) 0.108(3) 0.2639(19) 0.034(11) Uiso 1 1 d . . . . .
C10B C 0.5304(3) 0.1318(3) 0.11605(18) 0.0308(8) Uani 1 1 d . . . . .
H10D H 0.519240 0.063948 0.130328 0.046 Uiso 1 1 calc R U . . .
H10E H 0.578064 0.133001 0.078294 0.046 Uiso 1 1 calc R U . . .
H10F H 0.462951 0.161319 0.103870 0.046 Uiso 1 1 calc R U . . .
C11B C 0.7205(3) 0.1483(3) 0.2037(2) 0.0345(9) Uani 1 1 d . . . . .
H11D H 0.767611 0.155894 0.165999 0.052 Uiso 1 1 calc R U . . .
H11E H 0.712354 0.078584 0.214213 0.052 Uiso 1 1 calc R U . . .
H11F H 0.750333 0.181845 0.241281 0.052 Uiso 1 1 calc R U . . .
C15B C 0.1928(2) 0.3563(2) 0.24398(17) 0.0214(7) Uani 1 1 d . . . . .
C16B C 0.1324(3) 0.3381(2) 0.30170(17) 0.0222(7) Uani 1 1 d . . . . .
C17B C 0.0232(3) 0.3383(3) 0.29514(19) 0.0286(8) Uani 1 1 d . . . . .
H17B H -0.019092 0.326732 0.332795 0.034 Uiso 1 1 calc R U . . .
C18B C -0.0255(3) 0.3548(3) 0.23615(19) 0.0341(9) Uani 1 1 d . . . . .
H18B H -0.100030 0.355442 0.233586 0.041 Uiso 1 1 calc R U . . .
C19B C 0.0348(3) 0.3703(3) 0.18084(19) 0.0306(8) Uani 1 1 d . . . . .
H19B H 0.000659 0.381288 0.140279 0.037 Uiso 1 1 calc R U . . .
C20B C 0.1440(3) 0.3705(3) 0.18270(17) 0.0246(7) Uani 1 1 d . . . . .
C21B C 0.2077(3) 0.3850(3) 0.11885(17) 0.0285(8) Uani 1 1 d . . . . .
C22B C 0.2735(3) 0.2932(3) 0.1049(2) 0.0399(10) Uani 1 1 d . . . . .
H22D H 0.320787 0.280239 0.141630 0.060 Uiso 1 1 calc R U . . .
H22E H 0.315036 0.303579 0.065022 0.060 Uiso 1 1 calc R U . . .
H22F H 0.226766 0.237210 0.099269 0.060 Uiso 1 1 calc R U . . .
C23B C 0.2777(4) 0.4745(3) 0.1223(2) 0.0511(13) Uani 1 1 d . . . . .
H23D H 0.235389 0.531383 0.134910 0.077 Uiso 1 1 calc R U . . .
H23E H 0.310006 0.486839 0.079461 0.077 Uiso 1 1 calc R U . . .
H23F H 0.332777 0.463122 0.154728 0.077 Uiso 1 1 calc R U . . .
C24B C 0.1354(3) 0.4001(4) 0.0595(2) 0.0490(12) Uani 1 1 d . . . . .
H24D H 0.088815 0.343653 0.055508 0.074 Uiso 1 1 calc R U . . .
H24E H 0.178317 0.406819 0.019803 0.074 Uiso 1 1 calc R U . . .
H24F H 0.093218 0.459488 0.065406 0.074 Uiso 1 1 calc R U . . .
C25B C 0.1823(3) 0.3213(3) 0.36903(17) 0.0256(7) Uani 1 1 d . . . . .
C26B C 0.0995(3) 0.2945(3) 0.4213(2) 0.0369(9) Uani 1 1 d . . . . .
H26D H 0.048833 0.348260 0.425524 0.055 Uiso 1 1 calc R U . . .
H26E H 0.134236 0.283110 0.463283 0.055 Uiso 1 1 calc R U . . .
H26F H 0.062595 0.235001 0.408435 0.055 Uiso 1 1 calc R U . . .
C27B C 0.2613(3) 0.2358(3) 0.36851(19) 0.0334(9) Uani 1 1 d . . . . .
H27D H 0.227669 0.177700 0.350547 0.050 Uiso 1 1 calc R U . . .
H27E H 0.284372 0.221615 0.413189 0.050 Uiso 1 1 calc R U . . .
H27F H 0.322273 0.253521 0.341461 0.050 Uiso 1 1 calc R U . . .
C28B C 0.2362(3) 0.4145(3) 0.39185(18) 0.0313(8) Uani 1 1 d . . . . .
H28D H 0.284346 0.438179 0.357684 0.047 Uiso 1 1 calc R U . . .
H28E H 0.275884 0.400371 0.431727 0.047 Uiso 1 1 calc R U . . .
H28F H 0.183064 0.464719 0.400757 0.047 Uiso 1 1 calc R U . . .
C13B C 0.5930(9) 0.5245(8) 0.0859(5) 0.0416(9) Uani 0.428(5) 1 d . . P B 1
H13D H 0.516143 0.528165 0.084588 0.062 Uiso 0.428(5) 1 calc R U P B 1
H13E H 0.622356 0.551974 0.045406 0.062 Uiso 0.428(5) 1 calc R U P B 1
H13F H 0.618606 0.561761 0.123144 0.062 Uiso 0.428(5) 1 calc R U P B 1
C141 C 0.5879(9) 0.3292(9) 0.0221(5) 0.0416(9) Uani 0.428(5) 1 d . . P B 1
H14D H 0.511822 0.319945 0.025949 0.062 Uiso 0.428(5) 1 calc R U P B 1
H14E H 0.622574 0.265492 0.017726 0.062 Uiso 0.428(5) 1 calc R U P B 1
H14F H 0.603541 0.369851 -0.016410 0.062 Uiso 0.428(5) 1 calc R U P B 1
C143 C 0.7833(8) 0.3942(9) 0.0926(5) 0.0416(9) Uani 0.428(5) 1 d . . P B 1
H14G H 0.808790 0.431594 0.129833 0.062 Uiso 0.428(5) 1 calc R U P B 1
H14H H 0.806450 0.425829 0.051890 0.062 Uiso 0.428(5) 1 calc R U P B 1
H14I H 0.811707 0.327525 0.094896 0.062 Uiso 0.428(5) 1 calc R U P B 1
C12B C 0.7674(6) 0.3337(6) 0.0695(4) 0.0416(9) Uani 0.572(5) 1 d . . P B 2
H12D H 0.816274 0.335265 0.106216 0.062 Uiso 0.572(5) 1 calc R U P B 2
H12E H 0.796757 0.371184 0.032666 0.062 Uiso 0.572(5) 1 calc R U P B 2
H12F H 0.756602 0.265763 0.056347 0.062 Uiso 0.572(5) 1 calc R U P B 2
C14B C 0.5442(7) 0.3633(6) 0.0257(4) 0.0416(9) Uani 0.572(5) 1 d . . P B 2
H14J H 0.477921 0.398505 0.032451 0.062 Uiso 0.572(5) 1 calc R U P B 2
H14K H 0.530567 0.292839 0.024293 0.062 Uiso 0.572(5) 1 calc R U P B 2
H14L H 0.576442 0.384705 -0.015537 0.062 Uiso 0.572(5) 1 calc R U P B 2
C142 C 0.6514(7) 0.5212(6) 0.0993(4) 0.0416(9) Uani 0.572(5) 1 d . . P B 2
H14M H 0.581981 0.552110 0.102853 0.062 Uiso 0.572(5) 1 calc R U P B 2
H14N H 0.686915 0.545116 0.059673 0.062 Uiso 0.572(5) 1 calc R U P B 2
H14O H 0.693354 0.537534 0.137544 0.062 Uiso 0.572(5) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1A H1A 2.63(5) . ?
Yb1A H2AA 2.48(4) . ?
Yb1A H2AB 2.68(4) . ?
Yb1A H8AA 2.45(5) . ?
Yb1A H9AB 2.50(4) . ?
Yb1A H9AC 2.50(4) . ?
Yb1A Si2A 3.1076(10) . ?
Yb1A Si4A 3.1029(11) . ?
Yb1A O1A 2.035(2) . ?
Yb1A C1A 2.333(4) . ?
Yb1A C2A 2.712(4) . ?
Yb1A C9A 2.698(4) . ?
Yb1A C8AA 2.340(5) . ?
Yb1A C8AB 2.374(11) . ?
Si1A C1A 1.845(4) . ?
Si1A C5A 1.861(4) . ?
Si1A C6A 1.872(4) . ?
Si1A C7A 1.874(4) . ?
Si2A C1A 1.840(4) . ?
Si2A C2A 1.912(4) . ?
Si2A C3A 1.864(4) . ?
Si2A C4A 1.867(4) . ?
Si4A C9A 1.893(4) . ?
Si4A C10A 1.867(5) . ?
Si4A C11A 1.866(5) . ?
Si4A C8AA 1.810(5) . ?
Si4A C8AB 2.058(11) . ?
O1A C15A 1.359(4) . ?
C1A H1A 0.963(19) . ?
C2A H2AA 0.99(4) . ?
C2A H2AB 0.97(4) . ?
C2A H2AC 0.94(5) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C9A H9AB 0.96(4) . ?
C9A H9AC 0.96(4) . ?
C9A H9AA 0.94(5) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C15A C16A 1.416(5) . ?
C15A C20A 1.430(5) . ?
C16A C17A 1.394(5) . ?
C16A C25A 1.542(5) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.381(6) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.375(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.395(5) . ?
C20A C21A 1.532(5) . ?
C21A C22A 1.537(5) . ?
C21A C23A 1.537(5) . ?
C21A C24A 1.536(5) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.538(5) . ?
C25A C27A 1.538(5) . ?
C25A C28A 1.535(6) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
Si3A C8AA 1.827(6) . ?
Si3A C12A 1.893(7) . ?
Si3A C13A 1.861(7) . ?
Si3A C14A 1.864(8) . ?
C8AA H8AA 0.966(19) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
Si3C C1 1.815(15) . ?
Si3C C2 1.832(16) . ?
Si3C C3 1.882(16) . ?
Si3C C8AB 1.871(14) . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8AB H8AB 1.0000 . ?
Yb1B H1BA 2.60(4) . ?
Yb1B H2BA 2.44(3) . ?
Yb1B H2BB 2.67(4) . ?
Yb1B H9BB 2.51(4) . ?
Yb1B H9BC 2.51(4) . ?
Yb1B Si2B 3.1291(10) . ?
Yb1B Si4B 3.1266(10) . ?
Yb1B O1B 2.033(2) . ?
Yb1B C1B 2.329(3) . ?
Yb1B C2B 2.761(4) . ?
Yb1B C8B 2.329(3) . ?
Yb1B C9B 2.706(4) . ?
Si1B C1B 1.847(3) . ?
Si1B C5B 1.871(4) . ?
Si1B C6B 1.880(4) . ?
Si1B C7B 1.875(4) . ?
Si2B C1B 1.842(3) . ?
Si2B C2B 1.906(4) . ?
Si2B C3B 1.867(3) . ?
Si2B C4B 1.869(4) . ?
Si3B C8B 1.847(3) . ?
Si3B C13B 1.929(11) . ?
Si3B C141 1.828(11) . ?
Si3B C143 1.873(10) . ?
Si3B C12B 1.907(8) . ?
Si3B C14B 1.886(8) . ?
Si3B C142 1.812(8) . ?
Si4B C8B 1.840(4) . ?
Si4B C9B 1.909(4) . ?
Si4B C10B 1.867(4) . ?
Si4B C11B 1.866(4) . ?
O1B C15B 1.353(4) . ?
C1B H1BA 0.961(18) . ?
C2B H2BA 1.00(3) . ?
C2B H2BB 1.02(4) . ?
C2B H2BC 0.84(4) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8B 1.0000 . ?
C9B H9BB 0.98(4) . ?
C9B H9BC 0.87(4) . ?
C9B H9BA 0.93(4) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C15B C16B 1.426(5) . ?
C15B C20B 1.415(5) . ?
C16B C17B 1.398(5) . ?
C16B C25B 1.537(5) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.378(5) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.379(5) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.391(5) . ?
C20B C21B 1.546(5) . ?
C21B C22B 1.535(6) . ?
C21B C23B 1.518(6) . ?
C21B C24B 1.541(5) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.541(5) . ?
C25B C27B 1.540(5) . ?
C25B C28B 1.529(5) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C14B H14J 0.9800 . ?
C14B H14K 0.9800 . ?
C14B H14L 0.9800 . ?
C142 H14M 0.9800 . ?
C142 H14N 0.9800 . ?
C142 H14O 0.9800 . ?

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
H1A Yb1A H2AA 96.7(15) . . ?
H1A Yb1A H2AB 78.0(15) . . ?
H1A Yb1A H8AA 104.6(9) . . ?
H1A Yb1A H9AB 81.1(16) . . ?
H1A Yb1A H9AC 106.7(15) . . ?
H2AA Yb1A H2AB 35.4(13) . . ?
H2AA Yb1A H8AA 77.0(16) . . ?
H2AA Yb1A H9AB 156.6(14) . . ?
H2AA Yb1A H9AC 156.6(14) . . ?
H2AB Yb1A H8AA 110.6(16) . . ?
H2AB Yb1A H9AB 158.1(14) . . ?
H2AB Yb1A H9AC 150.0(14) . . ?
H8AA Yb1A H9AB 81.1(16) . . ?
H8AA Yb1A H9AC 97.1(15) . . ?
H9AB Yb1A H9AC 34.8(13) . . ?
Si2A Yb1A H1A 45.9(11) . . ?
Si2A Yb1A H2AA 52.6(10) . . ?
Si2A Yb1A H2AB 50.3(9) . . ?
Si2A Yb1A H8AA 82.1(8) . . ?
Si2A Yb1A H9AB 116.6(10) . . ?
Si2A Yb1A H9AC 149.9(9) . . ?
Si4A Yb1A H1A 124.3(11) . . ?
Si4A Yb1A H2AA 115.2(11) . . ?
Si4A Yb1A H2AB 149.5(9) . . ?
Si4A Yb1A H8AA 48.0(10) . . ?
Si4A Yb1A H9AB 51.5(10) . . ?
Si4A Yb1A H9AC 50.7(10) . . ?
Si4A Yb1A Si2A 127.86(3) . . ?
O1A Yb1A H1A 94.8(7) . . ?
O1A Yb1A H2AA 102.3(10) . . ?
O1A Yb1A H2AB 74.3(10) . . ?
O1A Yb1A H8AA 160.6(6) . . ?
O1A Yb1A H9AB 101.0(10) . . ?
O1A Yb1A H9AC 75.8(10) . . ?
O1A Yb1A Si2A 113.29(7) . . ?
O1A Yb1A Si4A 118.80(7) . . ?
O1A Yb1A C1A 115.78(11) . . ?
O1A Yb1A C2A 94.95(11) . . ?
O1A Yb1A C9A 96.21(11) . . ?
O1A Yb1A C8AA 137.52(14) . . ?
O1A Yb1A C8AB 114.5(3) . . ?
C1A Yb1A H1A 21.3(7) . . ?
C1A Yb1A H2AA 88.3(10) . . ?
C1A Yb1A H2AB 81.6(9) . . ?
C1A Yb1A H8AA 83.7(6) . . ?
C1A Yb1A H9AB 81.4(10) . . ?
C1A Yb1A H9AC 113.8(9) . . ?
C1A Yb1A Si2A 36.12(10) . . ?
C1A Yb1A Si4A 111.94(10) . . ?
C1A Yb1A C2A 73.28(13) . . ?
C1A Yb1A C9A 101.74(13) . . ?
C1A Yb1A C8AA 106.64(15) . . ?
C1A Yb1A C8AB 129.6(3) . . ?
C2A Yb1A H1A 77.3(12) . . ?
C2A Yb1A H2AA 21.4(10) . . ?
C2A Yb1A H2AB 20.7(10) . . ?
C2A Yb1A H8AA 90.6(12) . . ?
C2A Yb1A H9AB 154.1(10) . . ?
C2A Yb1A H9AC 170.0(10) . . ?
C2A Yb1A Si2A 37.59(9) . . ?
C2A Yb1A Si4A 134.68(10) . . ?
C9A Yb1A H1A 101.8(12) . . ?
C9A Yb1A H2AA 152.5(11) . . ?
C9A Yb1A H2AB 170.4(10) . . ?
C9A Yb1A H8AA 78.8(12) . . ?
C9A Yb1A H9AB 20.9(10) . . ?
C9A Yb1A H9AC 20.8(10) . . ?
C9A Yb1A Si2A 135.59(9) . . ?
C9A Yb1A Si4A 37.27(9) . . ?
C9A Yb1A C2A 168.83(13) . . ?
C8AA Yb1A H1A 127.3(7) . . ?
C8AA Yb1A H2AA 80.3(11) . . ?
C8AA Yb1A H2AB 115.6(10) . . ?
C8AA Yb1A H8AA 23.1(6) . . ?
C8AA Yb1A H9AB 82.6(10) . . ?
C8AA Yb1A H9AC 85.7(10) . . ?
C8AA Yb1A Si2A 101.94(12) . . ?
C8AA Yb1A Si4A 35.47(13) . . ?
C8AA Yb1A C2A 99.21(16) . . ?
C8AA Yb1A C9A 72.31(15) . . ?
C8AB Yb1A H1A 150.7(8) . . ?
C8AB Yb1A H2AA 77.5(11) . . ?
C8AB Yb1A H2AB 108.5(10) . . ?
C8AB Yb1A H8AA 46.2(7) . . ?
C8AB Yb1A H9AB 93.0(11) . . ?
C8AB Yb1A H9AC 82.1(10) . . ?
C8AB Yb1A Si2A 116.0(3) . . ?
C8AB Yb1A Si4A 41.5(3) . . ?
C8AB Yb1A C2A 98.8(3) . . ?
C8AB Yb1A C9A 76.4(3) . . ?
C1A Si1A C5A 114.7(2) . . ?
C1A Si1A C6A 111.24(18) . . ?
C1A Si1A C7A 110.20(18) . . ?
C5A Si1A C6A 106.9(2) . . ?
C5A Si1A C7A 106.5(2) . . ?
C6A Si1A C7A 106.9(2) . . ?
C1A Si2A Yb1A 48.37(12) . . ?
C1A Si2A C2A 107.48(18) . . ?
C1A Si2A C3A 114.26(19) . . ?
C1A Si2A C4A 113.96(18) . . ?
C2A Si2A Yb1A 59.90(13) . . ?
C3A Si2A Yb1A 116.32(13) . . ?
C3A Si2A C2A 104.1(2) . . ?
C3A Si2A C4A 111.08(18) . . ?
C4A Si2A Yb1A 132.40(13) . . ?
C4A Si2A C2A 104.95(19) . . ?
C9A Si4A Yb1A 59.66(13) . . ?
C9A Si4A C8AB 105.6(3) . . ?
C10A Si4A Yb1A 121.62(14) . . ?
C10A Si4A C9A 103.6(2) . . ?
C10A Si4A C8AB 94.4(3) . . ?
C11A Si4A Yb1A 127.76(15) . . ?
C11A Si4A C9A 105.8(2) . . ?
C11A Si4A C10A 110.4(2) . . ?
C11A Si4A C8AB 133.5(4) . . ?
C8AA Si4A Yb1A 48.59(16) . . ?
C8AA Si4A C9A 107.5(2) . . ?
C8AA Si4A C10A 120.0(2) . . ?
C8AA Si4A C11A 108.5(2) . . ?
C8AB Si4A Yb1A 49.9(3) . . ?
C15A O1A Yb1A 178.7(2) . . ?
Yb1A C1A H1A 97(3) . . ?
Si1A C1A Yb1A 132.81(19) . . ?
Si1A C1A H1A 103(3) . . ?
Si2A C1A Yb1A 95.51(17) . . ?
Si2A C1A H1A 104(3) . . ?
Si2A C1A Si1A 119.6(2) . . ?
Yb1A C2A H2AA 66(2) . . ?
Yb1A C2A H2AB 78(2) . . ?
Yb1A C2A H2AC 169(3) . . ?
H2AA C2A H2AB 107(3) . . ?
H2AA C2A H2AC 103(4) . . ?
H2AB C2A H2AC 103(4) . . ?
Si2A C2A Yb1A 82.51(15) . . ?
Si2A C2A H2AA 119(2) . . ?
Si2A C2A H2AB 116(3) . . ?
Si2A C2A H2AC 107(3) . . ?
Si2A C3A H3AA 109.5 . . ?
Si2A C3A H3AB 109.5 . . ?
Si2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si2A C4A H4AA 109.5 . . ?
Si2A C4A H4AB 109.5 . . ?
Si2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si1A C5A H5AA 109.5 . . ?
Si1A C5A H5AB 109.5 . . ?
Si1A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si1A C6A H6AA 109.5 . . ?
Si1A C6A H6AB 109.5 . . ?
Si1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si1A C7A H7AA 109.5 . . ?
Si1A C7A H7AB 109.5 . . ?
Si1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Yb1A C9A H9AB 68(3) . . ?
Yb1A C9A H9AC 68(2) . . ?
Yb1A C9A H9AA 166(3) . . ?
H9AB C9A H9AC 102(3) . . ?
H9AB C9A H9AA 99(4) . . ?
H9AC C9A H9AA 113(4) . . ?
Si4A C9A Yb1A 83.07(15) . . ?
Si4A C9A H9AB 118(3) . . ?
Si4A C9A H9AC 115(2) . . ?
Si4A C9A H9AA 108(3) . . ?
Si4A C10A H10A 109.5 . . ?
Si4A C10A H10B 109.5 . . ?
Si4A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si4A C11A H11A 109.5 . . ?
Si4A C11A H11B 109.5 . . ?
Si4A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O1A C15A C16A 119.2(3) . . ?
O1A C15A C20A 119.3(3) . . ?
C16A C15A C20A 121.6(3) . . ?
C15A C16A C25A 122.8(3) . . ?
C17A C16A C15A 117.8(4) . . ?
C17A C16A C25A 119.4(3) . . ?
C16A C17A H17A 119.2 . . ?
C18A C17A C16A 121.7(4) . . ?
C18A C17A H17A 119.2 . . ?
C17A C18A H18A 120.2 . . ?
C19A C18A C17A 119.6(4) . . ?
C19A C18A H18A 120.2 . . ?
C18A C19A H19A 118.6 . . ?
C18A C19A C20A 122.8(4) . . ?
C20A C19A H19A 118.6 . . ?
C15A C20A C21A 122.9(3) . . ?
C19A C20A C15A 116.5(3) . . ?
C19A C20A C21A 120.6(3) . . ?
C20A C21A C22A 110.8(3) . . ?
C20A C21A C23A 109.8(3) . . ?
C20A C21A C24A 112.4(3) . . ?
C22A C21A C23A 111.5(3) . . ?
C24A C21A C22A 105.7(3) . . ?
C24A C21A C23A 106.4(3) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A C16A 111.2(3) . . ?
C27A C25A C16A 112.0(3) . . ?
C27A C25A C26A 106.4(3) . . ?
C28A C25A C16A 110.6(3) . . ?
C28A C25A C26A 110.2(3) . . ?
C28A C25A C27A 106.4(4) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C8AA Si3A C12A 114.4(3) . . ?
C8AA Si3A C13A 111.9(3) . . ?
C8AA Si3A C14A 110.1(3) . . ?
C13A Si3A C12A 105.7(4) . . ?
C13A Si3A C14A 110.2(5) . . ?
C14A Si3A C12A 104.3(4) . . ?
Yb1A C8AA H8AA 85(3) . . ?
Si4A C8AA Yb1A 95.9(2) . . ?
Si4A C8AA H8AA 111(3) . . ?
Si4A C8AA Si3A 116.7(3) . . ?
Si3A C8AA Yb1A 136.9(3) . . ?
Si3A C8AA H8AA 106(3) . . ?
Si3A C12A H12A 109.5 . . ?
Si3A C12A H12B 109.5 . . ?
Si3A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Si3A C13A H13A 109.5 . . ?
Si3A C13A H13B 109.5 . . ?
Si3A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si3A C14A H14A 109.5 . . ?
Si3A C14A H14B 109.5 . . ?
Si3A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C1 Si3C C2 113.4(9) . . ?
C1 Si3C C3 107.0(8) . . ?
C1 Si3C C8AB 107.3(7) . . ?
C2 Si3C C3 107.9(9) . . ?
C2 Si3C C8AB 111.2(7) . . ?
C8AB Si3C C3 110.0(8) . . ?
Si3C C1 H1B 109.5 . . ?
Si3C C1 H1C 109.5 . . ?
Si3C C1 H1D 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
Si3C C2 H2A 109.5 . . ?
Si3C C2 H2B 109.5 . . ?
Si3C C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3C C3 H3A 109.5 . . ?
Si3C C3 H3B 109.5 . . ?
Si3C C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Yb1A C8AB H8AB 103.3 . . ?
Si4A C8AB Yb1A 88.6(4) . . ?
Si4A C8AB H8AB 103.3 . . ?
Si3C C8AB Yb1A 134.6(6) . . ?
Si3C C8AB Si4A 119.7(6) . . ?
Si3C C8AB H8AB 103.3 . . ?
H1BA Yb1B H2BA 93.2(12) . . ?
H1BA Yb1B H2BB 72.1(12) . . ?
H1BA Yb1B H9BB 83.7(13) . . ?
H1BA Yb1B H9BC 107.4(13) . . ?
H2BA Yb1B H2BB 36.9(12) . . ?
H2BA Yb1B H9BB 151.5(12) . . ?
H2BA Yb1B H9BC 159.1(13) . . ?
H2BB Yb1B H9BB 155.7(14) . . ?
H2BB Yb1B H9BC 154.1(14) . . ?
H9BB Yb1B H9BC 34.1(13) . . ?
Si2B Yb1B H1BA 45.0(8) . . ?
Si2B Yb1B H2BA 51.3(8) . . ?
Si2B Yb1B H2BB 49.8(9) . . ?
Si2B Yb1B H9BB 113.0(10) . . ?
Si2B Yb1B H9BC 146.2(10) . . ?
Si4B Yb1B H1BA 128.6(8) . . ?
Si4B Yb1B H2BA 114.6(8) . . ?
Si4B Yb1B H2BB 150.6(9) . . ?
Si4B Yb1B H9BB 51.1(10) . . ?
Si4B Yb1B H9BC 49.1(10) . . ?
Si4B Yb1B Si2B 126.15(3) . . ?
O1B Yb1B H1BA 94.1(5) . . ?
O1B Yb1B H2BA 102.4(8) . . ?
O1B Yb1B H2BB 74.2(9) . . ?
O1B Yb1B H9BB 106.1(10) . . ?
O1B Yb1B H9BC 80.1(11) . . ?
O1B Yb1B Si2B 115.34(7) . . ?
O1B Yb1B Si4B 118.51(7) . . ?
O1B Yb1B C1B 115.66(10) . . ?
O1B Yb1B C2B 95.37(10) . . ?
O1B Yb1B C8B 132.72(11) . . ?
O1B Yb1B C9B 98.65(11) . . ?
C1B Yb1B H1BA 21.6(5) . . ?
C1B Yb1B H2BA 87.0(8) . . ?
C1B Yb1B H2BB 78.5(9) . . ?
C1B Yb1B H9BB 79.7(10) . . ?
C1B Yb1B H9BC 110.8(10) . . ?
C1B Yb1B Si2B 35.79(8) . . ?
C1B Yb1B Si4B 113.68(8) . . ?
C1B Yb1B C2B 71.89(12) . . ?
C1B Yb1B C8B 111.62(12) . . ?
C1B Yb1B C9B 100.87(12) . . ?
C2B Yb1B H1BA 73.7(9) . . ?
C2B Yb1B H2BA 21.1(8) . . ?
C2B Yb1B H2BB 21.5(9) . . ?
C2B Yb1B H9BB 149.9(10) . . ?
C2B Yb1B H9BC 175.4(11) . . ?
C2B Yb1B Si2B 37.10(8) . . ?
C2B Yb1B Si4B 133.79(8) . . ?
C8B Yb1B H1BA 133.2(6) . . ?
C8B Yb1B H2BA 78.9(8) . . ?
C8B Yb1B H2BB 115.5(9) . . ?
C8B Yb1B H9BB 82.7(10) . . ?
C8B Yb1B H9BC 84.3(10) . . ?
C8B Yb1B Si2B 102.19(9) . . ?
C8B Yb1B Si4B 35.78(9) . . ?
C8B Yb1B C2B 98.21(12) . . ?
C8B Yb1B C9B 72.85(12) . . ?
C9B Yb1B H1BA 104.2(9) . . ?
C9B Yb1B H2BA 151.6(8) . . ?
C9B Yb1B H2BB 171.4(9) . . ?
C9B Yb1B H9BB 21.3(10) . . ?
C9B Yb1B H9BC 18.6(10) . . ?
C9B Yb1B Si2B 132.80(10) . . ?
C9B Yb1B Si4B 37.33(8) . . ?
C9B Yb1B C2B 165.95(12) . . ?
C1B Si1B C5B 111.73(16) . . ?
C1B Si1B C6B 112.73(17) . . ?
C1B Si1B C7B 109.50(16) . . ?
C5B Si1B C6B 106.79(19) . . ?
C5B Si1B C7B 108.95(19) . . ?
C7B Si1B C6B 106.94(17) . . ?
C1B Si2B Yb1B 47.68(11) . . ?
C1B Si2B C2B 106.74(17) . . ?
C1B Si2B C3B 114.18(16) . . ?
C1B Si2B C4B 114.23(16) . . ?
C2B Si2B Yb1B 60.90(12) . . ?
C3B Si2B Yb1B 113.25(12) . . ?
C3B Si2B C2B 105.57(17) . . ?
C3B Si2B C4B 110.38(17) . . ?
C4B Si2B Yb1B 136.28(12) . . ?
C4B Si2B C2B 104.83(17) . . ?
C8B Si3B C13B 111.2(3) . . ?
C8B Si3B C143 111.2(3) . . ?
C8B Si3B C12B 111.5(3) . . ?
C8B Si3B C14B 111.6(3) . . ?
C141 Si3B C8B 114.5(4) . . ?
C141 Si3B C13B 105.3(5) . . ?
C141 Si3B C143 109.6(5) . . ?
C143 Si3B C13B 104.4(5) . . ?
C14B Si3B C12B 104.9(4) . . ?
C142 Si3B C8B 112.3(3) . . ?
C142 Si3B C12B 108.6(4) . . ?
C142 Si3B C14B 107.6(4) . . ?
C8B Si4B Yb1B 47.76(11) . . ?
C8B Si4B C9B 106.55(17) . . ?
C8B Si4B C10B 115.26(17) . . ?
C8B Si4B C11B 115.03(18) . . ?
C9B Si4B Yb1B 59.27(12) . . ?
C10B Si4B Yb1B 119.39(12) . . ?
C10B Si4B C9B 104.84(18) . . ?
C11B Si4B Yb1B 131.77(13) . . ?
C11B Si4B C9B 105.55(19) . . ?
C11B Si4B C10B 108.62(17) . . ?
C15B O1B Yb1B 177.3(2) . . ?
Yb1B C1B H1BA 95(2) . . ?
Si1B C1B Yb1B 131.29(17) . . ?
Si1B C1B H1BA 107(2) . . ?
Si2B C1B Yb1B 96.53(14) . . ?
Si2B C1B H1BA 102(2) . . ?
Si2B C1B Si1B 119.06(18) . . ?
Yb1B C2B H2BA 61.3(18) . . ?
Yb1B C2B H2BB 74(2) . . ?
Yb1B C2B H2BC 169(3) . . ?
H2BA C2B H2BB 108(3) . . ?
H2BA C2B H2BC 107(3) . . ?
H2BB C2B H2BC 112(3) . . ?
Si2B C2B Yb1B 82.00(13) . . ?
Si2B C2B H2BA 114.1(18) . . ?
Si2B C2B H2BB 112(2) . . ?
Si2B C2B H2BC 103(3) . . ?
Si2B C3B H3BA 109.5 . . ?
Si2B C3B H3BB 109.5 . . ?
Si2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si2B C4B H4BA 109.5 . . ?
Si2B C4B H4BB 109.5 . . ?
Si2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si1B C5B H5BA 109.5 . . ?
Si1B C5B H5BB 109.5 . . ?
Si1B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si1B C6B H6BA 109.5 . . ?
Si1B C6B H6BB 109.5 . . ?
Si1B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Si1B C7B H7BA 109.5 . . ?
Si1B C7B H7BB 109.5 . . ?
Si1B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
Yb1B C8B H8B 98.0 . . ?
Si3B C8B Yb1B 137.95(18) . . ?
Si3B C8B H8B 98.0 . . ?
Si4B C8B Yb1B 96.46(14) . . ?
Si4B C8B Si3B 119.28(19) . . ?
Si4B C8B H8B 98.0 . . ?
Yb1B C9B H9BB 68(2) . . ?
Yb1B C9B H9BC 68(3) . . ?
Yb1B C9B H9BA 173(3) . . ?
H9BB C9B H9BC 105(4) . . ?
H9BB C9B H9BA 110(3) . . ?
H9BC C9B H9BA 107(4) . . ?
Si4B C9B Yb1B 83.40(14) . . ?
Si4B C9B H9BB 115(2) . . ?
Si4B C9B H9BC 115(3) . . ?
Si4B C9B H9BA 103(3) . . ?
Si4B C10B H10D 109.5 . . ?
Si4B C10B H10E 109.5 . . ?
Si4B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si4B C11B H11D 109.5 . . ?
Si4B C11B H11E 109.5 . . ?
Si4B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O1B C15B C16B 119.1(3) . . ?
O1B C15B C20B 119.6(3) . . ?
C20B C15B C16B 121.3(3) . . ?
C15B C16B C25B 123.0(3) . . ?
C17B C16B C15B 116.8(3) . . ?
C17B C16B C25B 120.2(3) . . ?
C16B C17B H17B 118.7 . . ?
C18B C17B C16B 122.5(3) . . ?
C18B C17B H17B 118.7 . . ?
C17B C18B H18B 120.3 . . ?
C17B C18B C19B 119.5(3) . . ?
C19B C18B H18B 120.3 . . ?
C18B C19B H19B 119.0 . . ?
C18B C19B C20B 121.9(3) . . ?
C20B C19B H19B 119.0 . . ?
C15B C20B C21B 122.4(3) . . ?
C19B C20B C15B 117.9(3) . . ?
C19B C20B C21B 119.8(3) . . ?
C22B C21B C20B 109.9(3) . . ?
C22B C21B C24B 106.3(3) . . ?
C23B C21B C20B 111.3(3) . . ?
C23B C21B C22B 110.5(4) . . ?
C23B C21B C24B 106.9(4) . . ?
C24B C21B C20B 111.7(3) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C16B C25B C26B 111.8(3) . . ?
C16B C25B C27B 111.8(3) . . ?
C27B C25B C26B 105.8(3) . . ?
C28B C25B C16B 110.4(3) . . ?
C28B C25B C26B 106.8(3) . . ?
C28B C25B C27B 110.0(3) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Si3B C13B H13D 109.5 . . ?
Si3B C13B H13E 109.5 . . ?
Si3B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si3B C141 H14D 109.5 . . ?
Si3B C141 H14E 109.5 . . ?
Si3B C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
Si3B C143 H14G 109.5 . . ?
Si3B C143 H14H 109.5 . . ?
Si3B C143 H14I 109.5 . . ?
H14G C143 H14H 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
Si3B C12B H12D 109.5 . . ?
Si3B C12B H12E 109.5 . . ?
Si3B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
Si3B C14B H14J 109.5 . . ?
Si3B C14B H14K 109.5 . . ?
Si3B C14B H14L 109.5 . . ?
H14J C14B H14K 109.5 . . ?
H14J C14B H14L 109.5 . . ?
H14K C14B H14L 109.5 . . ?
Si3B C142 H14M 109.5 . . ?
Si3B C142 H14N 109.5 . . ?
Si3B C142 H14O 109.5 . . ?
H14M C142 H14N 109.5 . . ?
H14M C142 H14O 109.5 . . ?
H14N C142 H14O 109.5 . . ?

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
Yb1A Si2A C1A Si1A -147.2(3) . . . . ?
Yb1A Si4A C8AA Si3A 150.9(4) . . . . ?
O1A C15A C16A C17A 178.6(3) . . . . ?
O1A C15A C16A C25A -2.6(5) . . . . ?
O1A C15A C20A C19A -179.7(3) . . . . ?
O1A C15A C20A C21A -1.0(5) . . . . ?
C2A Si2A C1A Yb1A -10.5(2) . . . . ?
C2A Si2A C1A Si1A -157.6(2) . . . . ?
C3A Si2A C1A Yb1A 104.49(19) . . . . ?
C3A Si2A C1A Si1A -42.7(3) . . . . ?
C4A Si2A C1A Yb1A -126.31(17) . . . . ?
C4A Si2A C1A Si1A 86.5(3) . . . . ?
C5A Si1A C1A Yb1A -65.7(3) . . . . ?
C5A Si1A C1A Si2A 66.9(3) . . . . ?
C6A Si1A C1A Yb1A 172.8(2) . . . . ?
C6A Si1A C1A Si2A -54.5(3) . . . . ?
C7A Si1A C1A Yb1A 54.4(3) . . . . ?
C7A Si1A C1A Si2A -173.0(2) . . . . ?
C9A Si4A C8AA Yb1A 10.4(2) . . . . ?
C9A Si4A C8AA Si3A 161.4(3) . . . . ?
C10A Si4A C9A Yb1A 118.91(16) . . . . ?
C10A Si4A C8AA Yb1A -107.3(2) . . . . ?
C10A Si4A C8AA Si3A 43.6(4) . . . . ?
C11A Si4A C9A Yb1A -124.85(18) . . . . ?
C11A Si4A C8AA Yb1A 124.4(2) . . . . ?
C11A Si4A C8AA Si3A -84.6(3) . . . . ?
C15A C16A C17A C18A 1.4(6) . . . . ?
C15A C16A C25A C26A 60.3(5) . . . . ?
C15A C16A C25A C27A 179.2(4) . . . . ?
C15A C16A C25A C28A -62.4(5) . . . . ?
C15A C20A C21A C22A 59.8(4) . . . . ?
C15A C20A C21A C23A -63.8(4) . . . . ?
C15A C20A C21A C24A 177.9(3) . . . . ?
C16A C15A C20A C19A 0.5(5) . . . . ?
C16A C15A C20A C21A 179.3(3) . . . . ?
C16A C17A C18A C19A 0.0(6) . . . . ?
C17A C16A C25A C26A -120.9(4) . . . . ?
C17A C16A C25A C27A -2.0(5) . . . . ?
C17A C16A C25A C28A 116.4(4) . . . . ?
C17A C18A C19A C20A -1.2(6) . . . . ?
C18A C19A C20A C15A 0.9(5) . . . . ?
C18A C19A C20A C21A -177.8(4) . . . . ?
C19A C20A C21A C22A -121.5(4) . . . . ?
C19A C20A C21A C23A 114.8(4) . . . . ?
C19A C20A C21A C24A -3.4(5) . . . . ?
C20A C15A C16A C17A -1.6(5) . . . . ?
C20A C15A C16A C25A 177.2(3) . . . . ?
C25A C16A C17A C18A -177.5(4) . . . . ?
C8AA Si4A C9A Yb1A -9.0(2) . . . . ?
C12A Si3A C8AA Yb1A 174.3(4) . . . . ?
C12A Si3A C8AA Si4A 39.4(4) . . . . ?
C13A Si3A C8AA Yb1A 54.1(6) . . . . ?
C13A Si3A C8AA Si4A -80.8(4) . . . . ?
C14A Si3A C8AA Yb1A -68.7(6) . . . . ?
C14A Si3A C8AA Si4A 156.3(4) . . . . ?
C1 Si3C C8AB Yb1A 71.9(11) . . . . ?
C1 Si3C C8AB Si4A -166.5(7) . . . . ?
C2 Si3C C8AB Yb1A -52.6(11) . . . . ?
C2 Si3C C8AB Si4A 68.9(10) . . . . ?
C3 Si3C C8AB Yb1A -172.0(8) . . . . ?
C3 Si3C C8AB Si4A -50.5(9) . . . . ?
C8AB Si4A C9A Yb1A 20.3(3) . . . . ?
Yb1B Si2B C1B Si1B 145.4(3) . . . . ?
Yb1B Si4B C8B Si3B -157.0(3) . . . . ?
O1B C15B C16B C17B 178.1(3) . . . . ?
O1B C15B C16B C25B -0.3(5) . . . . ?
O1B C15B C20B C19B -177.5(3) . . . . ?
O1B C15B C20B C21B 2.9(5) . . . . ?
C2B Si2B C1B Yb1B 16.09(18) . . . . ?
C2B Si2B C1B Si1B 161.5(2) . . . . ?
C3B Si2B C1B Yb1B -100.17(17) . . . . ?
C3B Si2B C1B Si1B 45.3(3) . . . . ?
C4B Si2B C1B Yb1B 131.46(15) . . . . ?
C4B Si2B C1B Si1B -83.1(2) . . . . ?
C5B Si1B C1B Yb1B 52.4(3) . . . . ?
C5B Si1B C1B Si2B -79.0(2) . . . . ?
C6B Si1B C1B Yb1B 172.7(2) . . . . ?
C6B Si1B C1B Si2B 41.3(3) . . . . ?
C7B Si1B C1B Yb1B -68.4(3) . . . . ?
C7B Si1B C1B Si2B 160.21(19) . . . . ?
C9B Si4B C8B Yb1B -8.1(2) . . . . ?
C9B Si4B C8B Si3B -165.1(2) . . . . ?
C10B Si4B C8B Yb1B 107.73(17) . . . . ?
C10B Si4B C8B Si3B -49.2(3) . . . . ?
C11B Si4B C8B Yb1B -124.69(17) . . . . ?
C11B Si4B C8B Si3B 78.3(3) . . . . ?
C15B C16B C17B C18B 0.3(5) . . . . ?
C15B C16B C25B C26B -175.0(3) . . . . ?
C15B C16B C25B C27B -56.6(4) . . . . ?
C15B C16B C25B C28B 66.3(4) . . . . ?
C15B C20B C21B C22B 62.9(5) . . . . ?
C15B C20B C21B C23B -59.9(5) . . . . ?
C15B C20B C21B C24B -179.3(4) . . . . ?
C16B C15B C20B C19B 2.8(5) . . . . ?
C16B C15B C20B C21B -176.8(3) . . . . ?
C16B C17B C18B C19B 0.9(6) . . . . ?
C17B C16B C25B C26B 6.6(5) . . . . ?
C17B C16B C25B C27B 125.1(4) . . . . ?
C17B C16B C25B C28B -112.1(4) . . . . ?
C17B C18B C19B C20B -0.3(6) . . . . ?
C18B C19B C20B C15B -1.5(6) . . . . ?
C18B C19B C20B C21B 178.1(4) . . . . ?
C19B C20B C21B C22B -116.6(4) . . . . ?
C19B C20B C21B C23B 120.6(4) . . . . ?
C19B C20B C21B C24B 1.2(5) . . . . ?
C20B C15B C16B C17B -2.2(5) . . . . ?
C20B C15B C16B C25B 179.4(3) . . . . ?
C25B C16B C17B C18B 178.8(4) . . . . ?
C13B Si3B C8B Yb1B 20.0(5) . . . . ?
C13B Si3B C8B Si4B 164.6(4) . . . . ?
C141 Si3B C8B Yb1B -99.1(5) . . . . ?
C141 Si3B C8B Si4B 45.4(5) . . . . ?
C143 Si3B C8B Yb1B 135.9(5) . . . . ?
C143 Si3B C8B Si4B -79.6(5) . . . . ?
C12B Si3B C8B Yb1B 168.2(4) . . . . ?
C12B Si3B C8B Si4B -47.2(4) . . . . ?
C14B Si3B C8B Yb1B -74.8(4) . . . . ?
C14B Si3B C8B Si4B 69.7(4) . . . . ?
C142 Si3B C8B Yb1B 46.1(4) . . . . ?
C142 Si3B C8B Si4B -169.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mpc516-2
_database_code_depnum_ccdc_archive 'CCDC 2237832'
loop_
_audit_author_name
_audit_author_address
'Michael Worle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2023-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H61 O2 Si2 Yb'
_chemical_formula_sum            'C35 H61 O2 Si2 Yb'
_chemical_formula_weight         743.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Yb1 Si2 O2 C50 H80'
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6785(3)
_cell_length_b                   14.3864(3)
_cell_length_c                   22.0939(5)
_cell_angle_alpha                106.806(2)
_cell_angle_beta                 102.024(2)
_cell_angle_gamma                90.3602(19)
_cell_volume                     3763.58(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23329
_cell_measurement_temperature    100.6(8)
_cell_measurement_theta_max      30.1610
_cell_measurement_theta_min      1.5290
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75274
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            79428
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.517
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.6(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -34.00   1.00   30.00    --  -26.23-179.00-180.00   68
  2  ω      9.00  99.00   1.00   30.00    --   26.70  38.00  60.00   90
  3  ω    -46.00  50.00   1.00   30.00    --   26.70 -38.00  60.00   96
  4  ω     -3.00  91.00   1.00   30.00    --   26.70  77.00  90.00   94
  5  ω     -3.00  97.00   1.00   30.00    --   26.70  77.00 -60.00  100
  6  ω    -25.00  69.00   1.00   30.00    --   26.70 -99.00  30.00   94
  7  ω     21.00  99.00   1.00   30.00    --   26.70  38.00-180.00   78
  8  ω     -1.00  94.00   1.00   30.00    --   26.70  77.00-150.00   95
  9  ω    -35.00  57.00   1.00   30.00    --   26.70 -77.00-180.00   92
 10  ω   -102.00 -34.00   1.00   30.00    --  -26.23-179.00  90.00   68
 11  ω      5.00  44.00   1.00   30.00    --   26.70  57.00 -30.00   39
 12  ω      5.00  95.00   1.00   30.00    --   26.70  57.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0265847000
_diffrn_orient_matrix_UB_12      0.0256299000
_diffrn_orient_matrix_UB_13      0.0322233000
_diffrn_orient_matrix_UB_21      0.0314298000
_diffrn_orient_matrix_UB_22      0.0287235000
_diffrn_orient_matrix_UB_23      -0.0119021000
_diffrn_orient_matrix_UB_31      -0.0399235000
_diffrn_orient_matrix_UB_32      0.0344110000
_diffrn_orient_matrix_UB_33      0.0012493000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15168
_reflns_number_total             18679
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         3.850
_refine_diff_density_min         -2.257
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         18679
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+45.8338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1509
_refine_special_details          
;
The quality of the data set suffers from twinning (about 3.5 percent of the second domain) 
and icing, which results in the 
relatively large positive and negative 
residual density peaks. The hydrogen
atoms at C1A and C1B were refined freely, 
all other were placed at 
calculated positions and 
refined according to the riding model.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9661(5)
 0.0339(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C8A, C9A, C10A, C11A, C12A, C13A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C27B, C32B, C33B, C34B, C35B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 C8A, C9A, C10A, C11A, C12A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27B, C32B, C33B, C34B, C35B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C10A(H10A), C11A(H11A), C12A(H12A), C24A(H24A), C25A(H25A), C26A(H26A),
 C10B(H10B), C11B(H11B), C12B(H12B), C24B(H24B), C25B(H25B), C26B(H26B)
5.b Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,
 H5AC), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C15A(H15A,H15B,H15C),
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C19A(H19A,H19B,H19C), C20A(H20A,
 H20B,H20C), C21A(H21A,H21B,H21C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C31A(H31A,H31B,H31C), C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C35A(H35A,
 H35B,H35C), C2B(H2BA,H2BB,H2BC), C3B(H3BA,H3BB,H3BC), C4B(H4BA,H4BB,H4BC),
 C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC), C15B(H15D,H15E,
 H15F), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C18B(H18A,H18B,H18C),
 C19B(H19D,H19E,H19F), C21B(H21D,H21E,H21F), C29B(H29D,H29E,H29F), C30B(H30D,
 H30E,H30F), C31B(H31D,H31E,H31F), C33B(H33D,H33E,H33F), C34B(H34D,H34E,H34F),
 C35B(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1A Yb 0.04692(2) 0.23655(2) 0.23996(2) 0.01925(8) Uani 1 1 d . . . . .
H1A H 0.034(9) 0.191(8) 0.113(5) 0.05(3) Uiso 1 1 d . . . . .
Si1A Si 0.18704(19) 0.10375(16) 0.11412(10) 0.0269(5) Uani 1 1 d . . . . .
Si2A Si 0.14154(16) 0.33243(15) 0.15377(10) 0.0217(4) Uani 1 1 d . . . . .
O1A O -0.1102(4) 0.2628(4) 0.2410(2) 0.0220(10) Uani 1 1 d . . . . .
O2A O 0.1562(4) 0.2117(3) 0.3128(2) 0.0201(10) Uani 1 1 d . . . . .
C1A C 0.1022(6) 0.2036(5) 0.1411(4) 0.0220(15) Uani 1 1 d . . . . .
C2A C 0.1070(7) 0.4083(5) 0.2341(4) 0.0271(16) Uani 1 1 d . . . . .
H2AA H 0.046366 0.374916 0.242401 0.041 Uiso 1 1 calc R U . . .
H2AB H 0.087123 0.472631 0.230864 0.041 Uiso 1 1 calc R U . . .
H2AC H 0.170177 0.415641 0.269768 0.041 Uiso 1 1 calc R U . . .
C3A C 0.0617(6) 0.3848(6) 0.0923(4) 0.0270(16) Uani 1 1 d . . . . .
H3AA H -0.015639 0.371339 0.088565 0.040 Uiso 1 1 calc R U . . .
H3AB H 0.080084 0.355387 0.050256 0.040 Uiso 1 1 calc R U . . .
H3AC H 0.078594 0.455376 0.105698 0.040 Uiso 1 1 calc R U . . .
C4A C 0.2891(7) 0.3653(7) 0.1659(4) 0.0345(19) Uani 1 1 d . . . . .
H4AA H 0.303121 0.436063 0.183794 0.052 Uiso 1 1 calc R U . . .
H4AB H 0.310600 0.343282 0.124212 0.052 Uiso 1 1 calc R U . . .
H4AC H 0.330743 0.333726 0.196051 0.052 Uiso 1 1 calc R U . . .
C5A C 0.3024(7) 0.0955(7) 0.1810(5) 0.037(2) Uani 1 1 d . . . . .
H5AA H 0.351996 0.153903 0.194226 0.055 Uiso 1 1 calc R U . . .
H5AB H 0.341175 0.037770 0.165420 0.055 Uiso 1 1 calc R U . . .
H5AC H 0.274198 0.090650 0.218073 0.055 Uiso 1 1 calc R U . . .
C6A C 0.1031(8) -0.0159(6) 0.0835(4) 0.041(2) Uani 1 1 d . . . . .
H6AA H 0.081281 -0.030958 0.119832 0.061 Uiso 1 1 calc R U . . .
H6AB H 0.145845 -0.067585 0.063255 0.061 Uiso 1 1 calc R U . . .
H6AC H 0.038573 -0.011305 0.051492 0.061 Uiso 1 1 calc R U . . .
C7A C 0.2494(10) 0.1145(8) 0.0461(5) 0.051(3) Uani 1 1 d . . . . .
H7AA H 0.192057 0.113953 0.008554 0.077 Uiso 1 1 calc R U . . .
H7AB H 0.293808 0.059468 0.034043 0.077 Uiso 1 1 calc R U . . .
H7AC H 0.294704 0.175536 0.060135 0.077 Uiso 1 1 calc R U . . .
C8A C -0.2148(5) 0.2721(5) 0.2434(4) 0.0209(13) Uani 1 1 d . U . . .
C9A C -0.2429(6) 0.3183(6) 0.3032(4) 0.0239(14) Uani 1 1 d . U . . .
C10A C -0.3527(6) 0.3280(6) 0.3028(4) 0.0298(16) Uani 1 1 d . U . . .
H10A H -0.374039 0.360699 0.341849 0.036 Uiso 1 1 calc R U . . .
C11A C -0.4305(7) 0.2909(8) 0.2467(5) 0.040(2) Uani 1 1 d . U . . .
H11A H -0.504674 0.295936 0.248125 0.048 Uiso 1 1 calc R U . . .
C12A C -0.4029(6) 0.2469(6) 0.1886(4) 0.0316(16) Uani 1 1 d . U . . .
H12A H -0.458142 0.225719 0.150258 0.038 Uiso 1 1 calc R U . . .
C13A C -0.2976(6) 0.2329(6) 0.1851(4) 0.0248(14) Uani 1 1 d . U . . .
C14A C -0.2667(7) 0.1784(6) 0.1203(4) 0.0292(17) Uani 1 1 d . . . . .
C15A C -0.3699(7) 0.1394(7) 0.0659(5) 0.042(2) Uani 1 1 d . . . . .
H15A H -0.411657 0.091704 0.077093 0.064 Uiso 1 1 calc R U . . .
H15B H -0.348968 0.108233 0.024819 0.064 Uiso 1 1 calc R U . . .
H15C H -0.414214 0.193582 0.061344 0.064 Uiso 1 1 calc R U . . .
C16A C -0.2051(7) 0.0889(6) 0.1270(4) 0.0319(18) Uani 1 1 d . . . . .
H16A H -0.137175 0.110042 0.159324 0.048 Uiso 1 1 calc R U . . .
H16B H -0.189538 0.053342 0.085107 0.048 Uiso 1 1 calc R U . . .
H16C H -0.249480 0.046221 0.140758 0.048 Uiso 1 1 calc R U . . .
C17A C -0.2027(6) 0.2459(6) 0.0967(4) 0.0282(17) Uani 1 1 d . . . . .
H17A H -0.248064 0.297027 0.087218 0.042 Uiso 1 1 calc R U . . .
H17B H -0.180411 0.208347 0.057374 0.042 Uiso 1 1 calc R U . . .
H17C H -0.138461 0.275667 0.130486 0.042 Uiso 1 1 calc R U . . .
C18A C -0.1573(6) 0.3571(6) 0.3669(4) 0.0271(16) Uani 1 1 d . . . . .
C19A C -0.0904(7) 0.2749(6) 0.3827(4) 0.0300(17) Uani 1 1 d . . . . .
H19A H -0.139040 0.222049 0.383129 0.045 Uiso 1 1 calc R U . . .
H19B H -0.041396 0.300215 0.425283 0.045 Uiso 1 1 calc R U . . .
H19C H -0.048180 0.250238 0.349654 0.045 Uiso 1 1 calc R U . . .
C20A C -0.0829(8) 0.4392(6) 0.3635(4) 0.0356(19) Uani 1 1 d . . . . .
H20A H -0.048573 0.415246 0.326579 0.053 Uiso 1 1 calc R U . . .
H20B H -0.027148 0.460855 0.403623 0.053 Uiso 1 1 calc R U . . .
H20C H -0.125636 0.493941 0.358032 0.053 Uiso 1 1 calc R U . . .
C21A C -0.2094(7) 0.3995(7) 0.4251(4) 0.040(2) Uani 1 1 d . . . . .
H21A H -0.244461 0.458496 0.420845 0.059 Uiso 1 1 calc R U . . .
H21B H -0.153491 0.415639 0.465271 0.059 Uiso 1 1 calc R U . . .
H21C H -0.263394 0.351391 0.426296 0.059 Uiso 1 1 calc R U . . .
C22A C 0.2102(5) 0.1701(5) 0.3558(3) 0.0191(14) Uani 1 1 d . . . . .
C23A C 0.3005(6) 0.2245(5) 0.4033(3) 0.0206(14) Uani 1 1 d . . . . .
C24A C 0.3576(6) 0.1800(6) 0.4472(4) 0.0255(16) Uani 1 1 d . . . . .
H24A H 0.418520 0.214942 0.478761 0.031 Uiso 1 1 calc R U . . .
C25A C 0.3285(6) 0.0868(6) 0.4464(4) 0.0278(17) Uani 1 1 d . . . . .
H25A H 0.367784 0.058782 0.477519 0.033 Uiso 1 1 calc R U . . .
C26A C 0.2418(6) 0.0353(6) 0.4000(4) 0.0252(16) Uani 1 1 d . . . . .
H26A H 0.222587 -0.029168 0.398991 0.030 Uiso 1 1 calc R U . . .
C27A C 0.1810(6) 0.0749(5) 0.3541(4) 0.0215(14) Uani 1 1 d . . . . .
C28A C 0.3348(6) 0.3283(5) 0.4052(3) 0.0243(15) Uani 1 1 d . . . . .
C29A C 0.3677(6) 0.3253(6) 0.3415(4) 0.0269(16) Uani 1 1 d . . . . .
H29A H 0.429745 0.285575 0.336929 0.040 Uiso 1 1 calc R U . . .
H29B H 0.387500 0.391600 0.342146 0.040 Uiso 1 1 calc R U . . .
H29C H 0.306955 0.296867 0.304918 0.040 Uiso 1 1 calc R U . . .
C30A C 0.2432(8) 0.3966(6) 0.4183(4) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.177007 0.370056 0.385414 0.056 Uiso 1 1 calc R U . . .
H30B H 0.264328 0.461217 0.416403 0.056 Uiso 1 1 calc R U . . .
H30C H 0.230327 0.401999 0.461357 0.056 Uiso 1 1 calc R U . . .
C31A C 0.4344(9) 0.3723(7) 0.4596(5) 0.049(3) Uani 1 1 d . . . . .
H31A H 0.418996 0.372831 0.501327 0.074 Uiso 1 1 calc R U . . .
H31B H 0.451811 0.439090 0.460195 0.074 Uiso 1 1 calc R U . . .
H31C H 0.495887 0.333133 0.451858 0.074 Uiso 1 1 calc R U . . .
C32A C 0.0884(6) 0.0044(5) 0.3032(4) 0.0238(15) Uani 1 1 d . . . . .
C33A C 0.0126(7) -0.0313(7) 0.3389(5) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.054071 -0.063442 0.368764 0.061 Uiso 1 1 calc R U . . .
H33B H -0.043877 -0.077604 0.307319 0.061 Uiso 1 1 calc R U . . .
H33C H -0.020740 0.024269 0.363363 0.061 Uiso 1 1 calc R U . . .
C34A C 0.1386(8) -0.0801(6) 0.2632(4) 0.038(2) Uani 1 1 d . . . . .
H34A H 0.186888 -0.055651 0.240978 0.057 Uiso 1 1 calc R U . . .
H34B H 0.081474 -0.124920 0.230983 0.057 Uiso 1 1 calc R U . . .
H34C H 0.180060 -0.114539 0.291562 0.057 Uiso 1 1 calc R U . . .
C35A C 0.0157(6) 0.0475(6) 0.2540(4) 0.0257(16) Uani 1 1 d . . . . .
H35A H 0.058373 0.096866 0.244865 0.039 Uiso 1 1 calc R U . . .
H35B H -0.044428 0.077525 0.272189 0.039 Uiso 1 1 calc R U . . .
H35C H -0.012905 -0.004505 0.213711 0.039 Uiso 1 1 calc R U . . .
Yb1B Yb 0.55081(2) 0.71405(2) 0.23434(2) 0.01946(8) Uani 1 1 d . . . . .
Si1B Si 0.68656(17) 0.73942(16) 0.10674(10) 0.0237(4) Uani 1 1 d . . . . .
Si2B Si 0.64074(17) 0.54330(15) 0.14346(10) 0.0239(4) Uani 1 1 d . . . . .
O1B O 0.3931(4) 0.6914(4) 0.2358(2) 0.0215(10) Uani 1 1 d . . . . .
O2B O 0.6642(4) 0.8012(4) 0.3074(2) 0.0215(10) Uani 1 1 d . . . . .
C1B C 0.6018(6) 0.6624(5) 0.1346(4) 0.0213(14) Uani 1 1 d . . . . .
H1B H 0.521(7) 0.649(6) 0.099(4) 0.03(2) Uiso 1 1 d . . . . .
C2B C 0.6061(7) 0.5345(6) 0.2227(4) 0.0294(17) Uani 1 1 d . . . . .
H2BA H 0.557475 0.584966 0.236990 0.044 Uiso 1 1 calc R U . . .
H2BB H 0.672635 0.543822 0.256266 0.044 Uiso 1 1 calc R U . . .
H2BC H 0.570466 0.470218 0.215121 0.044 Uiso 1 1 calc R U . . .
C3B C 0.5605(7) 0.4376(6) 0.0794(4) 0.0343(19) Uani 1 1 d . . . . .
H3BA H 0.571947 0.378517 0.092730 0.051 Uiso 1 1 calc R U . . .
H3BB H 0.583814 0.429252 0.038647 0.051 Uiso 1 1 calc R U . . .
H3BC H 0.483540 0.449682 0.073111 0.051 Uiso 1 1 calc R U . . .
C4B C 0.7882(7) 0.5251(7) 0.1555(5) 0.042(2) Uani 1 1 d . . . . .
H4BA H 0.829028 0.584641 0.185164 0.063 Uiso 1 1 calc R U . . .
H4BB H 0.809387 0.509965 0.113701 0.063 Uiso 1 1 calc R U . . .
H4BC H 0.803617 0.471062 0.173945 0.063 Uiso 1 1 calc R U . . .
C5B C 0.7453(8) 0.6722(7) 0.0369(5) 0.040(2) Uani 1 1 d . . . . .
H5BA H 0.791088 0.623085 0.049132 0.061 Uiso 1 1 calc R U . . .
H5BB H 0.788797 0.718127 0.025226 0.061 Uiso 1 1 calc R U . . .
H5BC H 0.686713 0.640238 -0.000260 0.061 Uiso 1 1 calc R U . . .
C6B C 0.8039(7) 0.8048(6) 0.1727(4) 0.0341(19) Uani 1 1 d . . . . .
H6BA H 0.777256 0.844927 0.209672 0.051 Uiso 1 1 calc R U . . .
H6BB H 0.845283 0.846470 0.156507 0.051 Uiso 1 1 calc R U . . .
H6BC H 0.850548 0.757176 0.186330 0.051 Uiso 1 1 calc R U . . .
C7B C 0.6016(7) 0.8316(7) 0.0794(4) 0.037(2) Uani 1 1 d . . . . .
H7BA H 0.547952 0.798872 0.039799 0.055 Uiso 1 1 calc R U . . .
H7BB H 0.647792 0.878901 0.070713 0.055 Uiso 1 1 calc R U . . .
H7BC H 0.564542 0.865389 0.113429 0.055 Uiso 1 1 calc R U . . .
C8B C 0.2889(5) 0.6859(5) 0.2389(4) 0.0202(14) Uani 1 1 d . . . . .
C9B C 0.2052(6) 0.6735(5) 0.1815(4) 0.0217(14) Uani 1 1 d . . . . .
C10B C 0.0997(6) 0.6645(5) 0.1859(4) 0.0254(16) Uani 1 1 d . . . . .
H10B H 0.044255 0.656575 0.148144 0.031 Uiso 1 1 calc R U . . .
C11B C 0.0707(6) 0.6664(5) 0.2435(4) 0.0250(16) Uani 1 1 d . . . . .
H11B H -0.003010 0.657294 0.244715 0.030 Uiso 1 1 calc R U . . .
C12B C 0.1513(6) 0.6820(5) 0.2992(4) 0.0259(16) Uani 1 1 d . . . . .
H12B H 0.131212 0.686341 0.338987 0.031 Uiso 1 1 calc R U . . .
C13B C 0.2608(6) 0.6914(5) 0.2990(4) 0.0223(15) Uani 1 1 d . . . . .
C14B C 0.3478(6) 0.7051(6) 0.3619(4) 0.0259(16) Uani 1 1 d . . . . .
C15B C 0.4161(7) 0.6165(7) 0.3550(4) 0.035(2) Uani 1 1 d . . . . .
H15D H 0.369224 0.557740 0.346752 0.053 Uiso 1 1 calc R U . . .
H15E H 0.470917 0.625489 0.395073 0.053 Uiso 1 1 calc R U . . .
H15F H 0.451672 0.609691 0.318749 0.053 Uiso 1 1 calc R U . . .
C16B C 0.4206(7) 0.7989(6) 0.3791(4) 0.0297(17) Uani 1 1 d . . . . .
H16D H 0.465674 0.792182 0.347172 0.044 Uiso 1 1 calc R U . . .
H16E H 0.467097 0.810366 0.422311 0.044 Uiso 1 1 calc R U . . .
H16F H 0.375650 0.853928 0.378630 0.044 Uiso 1 1 calc R U . . .
C17B C 0.2972(7) 0.7129(8) 0.4206(4) 0.039(2) Uani 1 1 d . . . . .
H17D H 0.255165 0.770469 0.428105 0.058 Uiso 1 1 calc R U . . .
H17E H 0.354644 0.718712 0.459106 0.058 Uiso 1 1 calc R U . . .
H17F H 0.249611 0.654474 0.412017 0.058 Uiso 1 1 calc R U . . .
C18B C 0.2961(6) 0.5822(6) 0.0928(4) 0.0282(17) Uani 1 1 d . . . . .
H18A H 0.363473 0.584684 0.124629 0.042 Uiso 1 1 calc R U . . .
H18B H 0.312858 0.581416 0.051302 0.042 Uiso 1 1 calc R U . . .
H18C H 0.251368 0.523173 0.086981 0.042 Uiso 1 1 calc R U . . .
C19B C 0.2985(7) 0.7655(6) 0.1227(4) 0.0290(17) Uani 1 1 d . . . . .
H19D H 0.258443 0.821599 0.139762 0.043 Uiso 1 1 calc R U . . .
H19E H 0.308883 0.765014 0.079829 0.043 Uiso 1 1 calc R U . . .
H19F H 0.369139 0.770198 0.152101 0.043 Uiso 1 1 calc R U . . .
C20B C 0.2348(6) 0.6716(6) 0.1169(4) 0.0254(16) Uani 1 1 d . . . . .
C21B C 0.1324(7) 0.6635(7) 0.0632(4) 0.038(2) Uani 1 1 d . . . . .
H21D H 0.091074 0.601620 0.054956 0.057 Uiso 1 1 calc R U . . .
H21E H 0.153357 0.666114 0.023474 0.057 Uiso 1 1 calc R U . . .
H21F H 0.087772 0.717566 0.077236 0.057 Uiso 1 1 calc R U . . .
C22B C 0.7123(6) 0.8788(5) 0.3562(3) 0.0206(14) Uani 1 1 d . . . . .
C23B C 0.7949(6) 0.8622(5) 0.4059(4) 0.0216(14) Uani 1 1 d . . . . .
C24B C 0.8453(6) 0.9420(6) 0.4565(4) 0.0280(17) Uani 1 1 d . . . . .
H24B H 0.900054 0.932326 0.490233 0.034 Uiso 1 1 calc R U . . .
C25B C 0.8170(7) 1.0357(6) 0.4585(4) 0.0325(18) Uani 1 1 d . . . . .
H25B H 0.852418 1.089527 0.493426 0.039 Uiso 1 1 calc R U . . .
C26B C 0.7374(6) 1.0506(6) 0.4098(4) 0.0272(16) Uani 1 1 d . . . . .
H26B H 0.719144 1.115204 0.411928 0.033 Uiso 1 1 calc R U . . .
C27B C 0.6827(6) 0.9738(5) 0.3576(4) 0.0227(14) Uani 1 1 d . U . . .
C28B C 0.8272(6) 0.7592(6) 0.4046(4) 0.0238(15) Uani 1 1 d . . . . .
C29B C 0.8760(6) 0.7162(6) 0.3443(4) 0.0285(17) Uani 1 1 d . . . . .
H29D H 0.824268 0.718948 0.305200 0.043 Uiso 1 1 calc R U . . .
H29E H 0.891255 0.648359 0.340685 0.043 Uiso 1 1 calc R U . . .
H29F H 0.943175 0.754137 0.348833 0.043 Uiso 1 1 calc R U . . .
C30B C 0.7320(6) 0.6934(6) 0.4054(4) 0.0266(16) Uani 1 1 d . . . . .
H30D H 0.706050 0.720876 0.445244 0.040 Uiso 1 1 calc R U . . .
H30E H 0.755797 0.628237 0.403693 0.040 Uiso 1 1 calc R U . . .
H30F H 0.673357 0.689222 0.367759 0.040 Uiso 1 1 calc R U . . .
C31B C 0.9158(7) 0.7583(7) 0.4635(5) 0.039(2) Uani 1 1 d . . . . .
H31D H 0.979411 0.799039 0.465425 0.059 Uiso 1 1 calc R U . . .
H31E H 0.935759 0.691411 0.459413 0.059 Uiso 1 1 calc R U . . .
H31F H 0.888869 0.783828 0.503145 0.059 Uiso 1 1 calc R U . . .
C32B C 0.6007(6) 1.0020(5) 0.3051(4) 0.0253(14) Uani 1 1 d . U . . .
C33B C 0.6629(8) 1.0517(7) 0.2695(5) 0.0383(19) Uani 1 1 d . U . . .
H33D H 0.706262 1.108930 0.300503 0.057 Uiso 1 1 calc R U . . .
H33E H 0.611681 1.072117 0.236711 0.057 Uiso 1 1 calc R U . . .
H33F H 0.710573 1.006120 0.248319 0.057 Uiso 1 1 calc R U . . .
C34B C 0.5222(8) 1.0706(7) 0.3367(5) 0.043(2) Uani 1 1 d . U . . .
H34D H 0.485550 1.038645 0.361039 0.065 Uiso 1 1 calc R U . . .
H34E H 0.468369 1.086451 0.302987 0.065 Uiso 1 1 calc R U . . .
H34F H 0.562424 1.130563 0.366240 0.065 Uiso 1 1 calc R U . . .
C35B C 0.5278(7) 0.9189(6) 0.2516(4) 0.0309(17) Uani 1 1 d . U . . .
H35D H 0.571198 0.864076 0.237108 0.046 Uiso 1 1 calc R U . . .
H35E H 0.495944 0.942455 0.214896 0.046 Uiso 1 1 calc R U . . .
H35F H 0.469986 0.897488 0.268953 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1A H1A 2.66(11) . ?
Yb1A Si2A 3.069(2) . ?
Yb1A O1A 2.033(5) . ?
Yb1A O2A 2.012(5) . ?
Yb1A C1A 2.352(7) . ?
Si1A C1A 1.835(7) . ?
Si1A C5A 1.881(9) . ?
Si1A C6A 1.886(10) . ?
Si1A C7A 1.880(10) . ?
Si2A C1A 1.842(8) . ?
Si2A C2A 1.934(8) . ?
Si2A C3A 1.862(8) . ?
Si2A C4A 1.871(9) . ?
O1A C8A 1.345(8) . ?
O2A C22A 1.338(8) . ?
C1A H1A 0.93(11) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.416(11) . ?
C8A C13A 1.445(10) . ?
C9A C10A 1.399(10) . ?
C9A C18A 1.539(11) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.377(12) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.374(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.367(10) . ?
C13A C14A 1.551(12) . ?
C14A C15A 1.555(11) . ?
C14A C16A 1.538(11) . ?
C14A C17A 1.527(12) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.538(11) . ?
C18A C20A 1.536(12) . ?
C18A C21A 1.539(11) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.427(10) . ?
C22A C27A 1.405(10) . ?
C23A C24A 1.396(10) . ?
C23A C28A 1.539(10) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.383(11) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.375(11) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.400(10) . ?
C27A C32A 1.564(10) . ?
C28A C29A 1.539(11) . ?
C28A C30A 1.545(12) . ?
C28A C31A 1.534(11) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A C33A 1.533(12) . ?
C32A C34A 1.513(11) . ?
C32A C35A 1.549(10) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
Yb1B Si2B 3.083(2) . ?
Yb1B O1B 2.033(5) . ?
Yb1B O2B 2.020(5) . ?
Yb1B C1B 2.341(7) . ?
Si1B C1B 1.848(8) . ?
Si1B C5B 1.869(9) . ?
Si1B C6B 1.873(8) . ?
Si1B C7B 1.869(9) . ?
Si2B C1B 1.840(8) . ?
Si2B C2B 1.930(8) . ?
Si2B C3B 1.867(8) . ?
Si2B C4B 1.863(9) . ?
O1B C8B 1.339(8) . ?
O2B C22B 1.343(8) . ?
C1B H1B 1.13(8) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.439(10) . ?
C8B C13B 1.426(10) . ?
C9B C10B 1.369(10) . ?
C9B C20B 1.543(11) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.389(11) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.386(11) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.395(11) . ?
C13B C14B 1.546(10) . ?
C14B C15B 1.534(11) . ?
C14B C16B 1.535(12) . ?
C14B C17B 1.540(11) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C18B C20B 1.527(11) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C19B C20B 1.529(11) . ?
C20B C21B 1.542(11) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.427(10) . ?
C22B C27B 1.413(10) . ?
C23B C24B 1.388(10) . ?
C23B C28B 1.534(10) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.387(12) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.381(12) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.397(10) . ?
C27B C32B 1.538(11) . ?
C28B C29B 1.554(11) . ?
C28B C30B 1.535(11) . ?
C28B C31B 1.535(11) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B C33B 1.527(12) . ?
C32B C34B 1.535(11) . ?
C32B C35B 1.548(11) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?

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
Si2A Yb1A H1A 46(2) . . ?
O1A Yb1A H1A 99(2) . . ?
O1A Yb1A Si2A 113.56(15) . . ?
O1A Yb1A C1A 118.8(2) . . ?
O2A Yb1A H1A 133(2) . . ?
O2A Yb1A Si2A 114.87(15) . . ?
O2A Yb1A O1A 125.5(2) . . ?
O2A Yb1A C1A 114.7(2) . . ?
C1A Yb1A H1A 20(2) . . ?
C1A Yb1A Si2A 36.80(19) . . ?
C1A Si1A C5A 112.5(4) . . ?
C1A Si1A C6A 109.9(4) . . ?
C1A Si1A C7A 113.3(4) . . ?
C5A Si1A C6A 107.9(4) . . ?
C7A Si1A C5A 106.2(5) . . ?
C7A Si1A C6A 106.7(5) . . ?
C1A Si2A Yb1A 49.9(2) . . ?
C1A Si2A C2A 108.1(3) . . ?
C1A Si2A C3A 113.9(4) . . ?
C1A Si2A C4A 116.6(4) . . ?
C2A Si2A Yb1A 58.2(2) . . ?
C3A Si2A Yb1A 125.4(3) . . ?
C3A Si2A C2A 103.6(4) . . ?
C3A Si2A C4A 110.0(4) . . ?
C4A Si2A Yb1A 123.8(3) . . ?
C4A Si2A C2A 103.3(4) . . ?
C8A O1A Yb1A 174.3(5) . . ?
C22A O2A Yb1A 162.7(5) . . ?
Yb1A C1A H1A 99(7) . . ?
Si1A C1A Yb1A 122.7(4) . . ?
Si1A C1A H1A 109(6) . . ?
Si1A C1A Si2A 123.5(4) . . ?
Si2A C1A Yb1A 93.3(3) . . ?
Si2A C1A H1A 106(7) . . ?
Si2A C2A H2AA 109.5 . . ?
Si2A C2A H2AB 109.5 . . ?
Si2A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si2A C3A H3AA 109.5 . . ?
Si2A C3A H3AB 109.5 . . ?
Si2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si2A C4A H4AA 109.5 . . ?
Si2A C4A H4AB 109.5 . . ?
Si2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si1A C5A H5AA 109.5 . . ?
Si1A C5A H5AB 109.5 . . ?
Si1A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si1A C6A H6AA 109.5 . . ?
Si1A C6A H6AB 109.5 . . ?
Si1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si1A C7A H7AA 109.5 . . ?
Si1A C7A H7AB 109.5 . . ?
Si1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A C9A 119.8(6) . . ?
O1A C8A C13A 119.5(7) . . ?
C9A C8A C13A 120.7(7) . . ?
C8A C9A C18A 122.2(6) . . ?
C10A C9A C8A 117.4(7) . . ?
C10A C9A C18A 120.4(7) . . ?
C9A C10A H10A 119.5 . . ?
C11A C10A C9A 121.1(8) . . ?
C11A C10A H10A 119.5 . . ?
C10A C11A H11A 119.4 . . ?
C12A C11A C10A 121.3(8) . . ?
C12A C11A H11A 119.4 . . ?
C11A C12A H12A 119.4 . . ?
C13A C12A C11A 121.2(8) . . ?
C13A C12A H12A 119.4 . . ?
C8A C13A C14A 120.5(6) . . ?
C12A C13A C8A 118.1(8) . . ?
C12A C13A C14A 121.4(7) . . ?
C13A C14A C15A 110.6(7) . . ?
C16A C14A C13A 110.4(7) . . ?
C16A C14A C15A 106.3(7) . . ?
C17A C14A C13A 111.6(7) . . ?
C17A C14A C15A 106.0(7) . . ?
C17A C14A C16A 111.7(7) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C9A C18A C21A 111.8(7) . . ?
C19A C18A C9A 111.2(6) . . ?
C19A C18A C21A 105.7(7) . . ?
C20A C18A C9A 110.7(7) . . ?
C20A C18A C19A 110.4(7) . . ?
C20A C18A C21A 106.9(7) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O2A C22A C23A 118.3(6) . . ?
O2A C22A C27A 121.6(6) . . ?
C27A C22A C23A 120.2(6) . . ?
C22A C23A C28A 120.9(6) . . ?
C24A C23A C22A 117.9(7) . . ?
C24A C23A C28A 121.1(7) . . ?
C23A C24A H24A 118.9 . . ?
C25A C24A C23A 122.2(7) . . ?
C25A C24A H24A 118.9 . . ?
C24A C25A H25A 120.5 . . ?
C26A C25A C24A 119.0(7) . . ?
C26A C25A H25A 120.5 . . ?
C25A C26A H26A 119.0 . . ?
C25A C26A C27A 122.0(7) . . ?
C27A C26A H26A 119.0 . . ?
C22A C27A C32A 126.3(6) . . ?
C26A C27A C22A 118.7(7) . . ?
C26A C27A C32A 115.0(6) . . ?
C23A C28A C29A 109.4(6) . . ?
C23A C28A C30A 110.5(7) . . ?
C29A C28A C30A 112.2(6) . . ?
C31A C28A C23A 112.1(7) . . ?
C31A C28A C29A 106.0(7) . . ?
C31A C28A C30A 106.6(7) . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28A C31A H31A 109.5 . . ?
C28A C31A H31B 109.5 . . ?
C28A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C33A C32A C27A 109.1(6) . . ?
C33A C32A C35A 106.1(6) . . ?
C34A C32A C27A 108.6(6) . . ?
C34A C32A C33A 110.9(7) . . ?
C34A C32A C35A 105.8(6) . . ?
C35A C32A C27A 116.4(6) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32A C34A H34A 109.5 . . ?
C32A C34A H34B 109.5 . . ?
C32A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32A C35A H35A 109.5 . . ?
C32A C35A H35B 109.5 . . ?
C32A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
O1B Yb1B Si2B 114.35(15) . . ?
O1B Yb1B C1B 118.2(2) . . ?
O2B Yb1B Si2B 114.41(14) . . ?
O2B Yb1B O1B 125.9(2) . . ?
O2B Yb1B C1B 114.6(2) . . ?
C1B Yb1B Si2B 36.53(19) . . ?
C1B Si1B C5B 114.7(4) . . ?
C1B Si1B C6B 112.0(4) . . ?
C1B Si1B C7B 108.7(4) . . ?
C5B Si1B C6B 106.0(4) . . ?
C7B Si1B C5B 106.5(4) . . ?
C7B Si1B C6B 108.7(4) . . ?
C1B Si2B Yb1B 49.2(2) . . ?
C1B Si2B C2B 107.2(3) . . ?
C1B Si2B C3B 113.9(4) . . ?
C1B Si2B C4B 115.7(4) . . ?
C2B Si2B Yb1B 58.1(2) . . ?
C3B Si2B Yb1B 126.6(3) . . ?
C3B Si2B C2B 104.2(4) . . ?
C4B Si2B Yb1B 121.8(3) . . ?
C4B Si2B C2B 103.5(4) . . ?
C4B Si2B C3B 111.0(4) . . ?
C8B O1B Yb1B 174.4(5) . . ?
C22B O2B Yb1B 160.8(5) . . ?
Yb1B C1B H1B 102(4) . . ?
Si1B C1B Yb1B 123.3(4) . . ?
Si1B C1B H1B 105(4) . . ?
Si2B C1B Yb1B 94.2(3) . . ?
Si2B C1B Si1B 122.5(4) . . ?
Si2B C1B H1B 107(4) . . ?
Si2B C2B H2BA 109.5 . . ?
Si2B C2B H2BB 109.5 . . ?
Si2B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si2B C3B H3BA 109.5 . . ?
Si2B C3B H3BB 109.5 . . ?
Si2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si2B C4B H4BA 109.5 . . ?
Si2B C4B H4BB 109.5 . . ?
Si2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si1B C5B H5BA 109.5 . . ?
Si1B C5B H5BB 109.5 . . ?
Si1B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si1B C6B H6BA 109.5 . . ?
Si1B C6B H6BB 109.5 . . ?
Si1B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Si1B C7B H7BA 109.5 . . ?
Si1B C7B H7BB 109.5 . . ?
Si1B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O1B C8B C9B 120.2(7) . . ?
O1B C8B C13B 120.0(6) . . ?
C13B C8B C9B 119.8(6) . . ?
C8B C9B C20B 120.2(6) . . ?
C10B C9B C8B 118.6(7) . . ?
C10B C9B C20B 121.2(7) . . ?
C9B C10B H10B 118.8 . . ?
C9B C10B C11B 122.4(7) . . ?
C11B C10B H10B 118.8 . . ?
C10B C11B H11B 120.6 . . ?
C12B C11B C10B 118.8(7) . . ?
C12B C11B H11B 120.6 . . ?
C11B C12B H12B 118.8 . . ?
C11B C12B C13B 122.4(7) . . ?
C13B C12B H12B 118.8 . . ?
C8B C13B C14B 121.7(6) . . ?
C12B C13B C8B 117.8(7) . . ?
C12B C13B C14B 120.5(7) . . ?
C15B C14B C13B 109.8(6) . . ?
C15B C14B C16B 110.3(7) . . ?
C15B C14B C17B 106.5(7) . . ?
C16B C14B C13B 111.8(6) . . ?
C16B C14B C17B 106.3(7) . . ?
C17B C14B C13B 111.9(7) . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C20B C18B H18A 109.5 . . ?
C20B C18B H18B 109.5 . . ?
C20B C18B H18C 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C20B C19B H19D 109.5 . . ?
C20B C19B H19E 109.5 . . ?
C20B C19B H19F 109.5 . . ?
C18B C20B C9B 110.5(6) . . ?
C18B C20B C19B 111.4(7) . . ?
C18B C20B C21B 106.0(7) . . ?
C19B C20B C9B 111.7(6) . . ?
C19B C20B C21B 105.9(7) . . ?
C21B C20B C9B 111.1(7) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O2B C22B C23B 117.9(6) . . ?
O2B C22B C27B 120.9(6) . . ?
C27B C22B C23B 121.2(7) . . ?
C22B C23B C28B 121.4(6) . . ?
C24B C23B C22B 118.3(7) . . ?
C24B C23B C28B 120.2(7) . . ?
C23B C24B H24B 119.5 . . ?
C25B C24B C23B 121.0(7) . . ?
C25B C24B H24B 119.5 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B C24B 120.0(7) . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B H26B 118.9 . . ?
C25B C26B C27B 122.2(7) . . ?
C27B C26B H26B 118.9 . . ?
C22B C27B C32B 126.3(6) . . ?
C26B C27B C22B 117.2(7) . . ?
C26B C27B C32B 116.3(7) . . ?
C23B C28B C29B 108.5(6) . . ?
C23B C28B C30B 112.2(6) . . ?
C23B C28B C31B 112.6(6) . . ?
C30B C28B C29B 111.8(6) . . ?
C31B C28B C29B 105.9(7) . . ?
C31B C28B C30B 105.6(7) . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28B C31B H31D 109.5 . . ?
C28B C31B H31E 109.5 . . ?
C28B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C27B C32B C35B 117.5(6) . . ?
C33B C32B C27B 108.3(7) . . ?
C33B C32B C34B 110.6(7) . . ?
C33B C32B C35B 105.4(7) . . ?
C34B C32B C27B 109.7(7) . . ?
C34B C32B C35B 105.1(7) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32B C35B H35D 109.5 . . ?
C32B C35B H35E 109.5 . . ?
C32B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?

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
Yb1A Si2A C1A Si1A -133.5(6) . . . . ?
Yb1A O2A C22A C23A -176.4(12) . . . . ?
Yb1A O2A C22A C27A 5(2) . . . . ?
O1A C8A C9A C10A 178.6(7) . . . . ?
O1A C8A C9A C18A -1.5(11) . . . . ?
O1A C8A C13A C12A -177.4(7) . . . . ?
O1A C8A C13A C14A 1.4(11) . . . . ?
O2A C22A C23A C24A -178.9(6) . . . . ?
O2A C22A C23A C28A 0.1(10) . . . . ?
O2A C22A C27A C26A 179.2(6) . . . . ?
O2A C22A C27A C32A 2.2(11) . . . . ?
C2A Si2A C1A Yb1A -2.6(4) . . . . ?
C2A Si2A C1A Si1A -136.1(5) . . . . ?
C3A Si2A C1A Yb1A -117.1(3) . . . . ?
C3A Si2A C1A Si1A 109.5(5) . . . . ?
C4A Si2A C1A Yb1A 113.1(4) . . . . ?
C4A Si2A C1A Si1A -20.4(6) . . . . ?
C5A Si1A C1A Yb1A -43.9(6) . . . . ?
C5A Si1A C1A Si2A 76.6(6) . . . . ?
C6A Si1A C1A Yb1A 76.3(5) . . . . ?
C6A Si1A C1A Si2A -163.2(5) . . . . ?
C7A Si1A C1A Yb1A -164.4(5) . . . . ?
C7A Si1A C1A Si2A -43.9(7) . . . . ?
C8A C9A C10A C11A 2.1(12) . . . . ?
C8A C9A C18A C19A -59.3(10) . . . . ?
C8A C9A C18A C20A 63.7(9) . . . . ?
C8A C9A C18A C21A -177.2(7) . . . . ?
C8A C13A C14A C15A 177.3(7) . . . . ?
C8A C13A C14A C16A 60.0(9) . . . . ?
C8A C13A C14A C17A -64.9(9) . . . . ?
C9A C8A C13A C12A 3.7(11) . . . . ?
C9A C8A C13A C14A -177.4(7) . . . . ?
C9A C10A C11A C12A -2.8(14) . . . . ?
C10A C9A C18A C19A 120.6(8) . . . . ?
C10A C9A C18A C20A -116.3(8) . . . . ?
C10A C9A C18A C21A 2.7(11) . . . . ?
C10A C11A C12A C13A 4.0(14) . . . . ?
C11A C12A C13A C8A -4.4(12) . . . . ?
C11A C12A C13A C14A 176.8(8) . . . . ?
C12A C13A C14A C15A -3.8(11) . . . . ?
C12A C13A C14A C16A -121.2(8) . . . . ?
C12A C13A C14A C17A 114.0(8) . . . . ?
C13A C8A C9A C10A -2.6(11) . . . . ?
C13A C8A C9A C18A 177.4(7) . . . . ?
C18A C9A C10A C11A -177.8(8) . . . . ?
C22A C23A C24A C25A -0.9(11) . . . . ?
C22A C23A C28A C29A -62.0(9) . . . . ?
C22A C23A C28A C30A 61.9(9) . . . . ?
C22A C23A C28A C31A -179.3(8) . . . . ?
C22A C27A C32A C33A -126.0(8) . . . . ?
C22A C27A C32A C34A 113.1(8) . . . . ?
C22A C27A C32A C35A -6.0(11) . . . . ?
C23A C22A C27A C26A 0.3(10) . . . . ?
C23A C22A C27A C32A -176.7(7) . . . . ?
C23A C24A C25A C26A 1.4(12) . . . . ?
C24A C23A C28A C29A 117.0(8) . . . . ?
C24A C23A C28A C30A -119.1(8) . . . . ?
C24A C23A C28A C31A -0.3(11) . . . . ?
C24A C25A C26A C27A -1.1(12) . . . . ?
C25A C26A C27A C22A 0.2(11) . . . . ?
C25A C26A C27A C32A 177.6(7) . . . . ?
C26A C27A C32A C33A 56.9(9) . . . . ?
C26A C27A C32A C34A -64.0(9) . . . . ?
C26A C27A C32A C35A 176.9(7) . . . . ?
C27A C22A C23A C24A 0.0(10) . . . . ?
C27A C22A C23A C28A 179.1(7) . . . . ?
C28A C23A C24A C25A -179.9(7) . . . . ?
Yb1B Si2B C1B Si1B 134.5(6) . . . . ?
Yb1B O2B C22B C23B 150.8(12) . . . . ?
Yb1B O2B C22B C27B -30.0(19) . . . . ?
O1B C8B C9B C10B 177.6(6) . . . . ?
O1B C8B C9B C20B -3.1(10) . . . . ?
O1B C8B C13B C12B -177.8(6) . . . . ?
O1B C8B C13B C14B 0.9(10) . . . . ?
O2B C22B C23B C24B 179.8(7) . . . . ?
O2B C22B C23B C28B -0.8(10) . . . . ?
O2B C22B C27B C26B -179.5(7) . . . . ?
O2B C22B C27B C32B -3.4(11) . . . . ?
C2B Si2B C1B Yb1B 4.0(4) . . . . ?
C2B Si2B C1B Si1B 138.4(5) . . . . ?
C3B Si2B C1B Yb1B 118.7(4) . . . . ?
C3B Si2B C1B Si1B -106.8(5) . . . . ?
C4B Si2B C1B Yb1B -110.9(4) . . . . ?
C4B Si2B C1B Si1B 23.6(7) . . . . ?
C5B Si1B C1B Yb1B 164.7(4) . . . . ?
C5B Si1B C1B Si2B 43.1(6) . . . . ?
C6B Si1B C1B Yb1B 43.9(6) . . . . ?
C6B Si1B C1B Si2B -77.7(6) . . . . ?
C7B Si1B C1B Yb1B -76.2(5) . . . . ?
C7B Si1B C1B Si2B 162.2(5) . . . . ?
C8B C9B C10B C11B -0.3(11) . . . . ?
C8B C9B C20B C18B 65.9(9) . . . . ?
C8B C9B C20B C19B -58.8(9) . . . . ?
C8B C9B C20B C21B -176.8(7) . . . . ?
C8B C13B C14B C15B -64.1(9) . . . . ?
C8B C13B C14B C16B 58.7(9) . . . . ?
C8B C13B C14B C17B 177.8(7) . . . . ?
C9B C8B C13B C12B 1.6(10) . . . . ?
C9B C8B C13B C14B -179.8(7) . . . . ?
C9B C10B C11B C12B 2.6(11) . . . . ?
C10B C9B C20B C18B -114.8(8) . . . . ?
C10B C9B C20B C19B 120.5(8) . . . . ?
C10B C9B C20B C21B 2.5(10) . . . . ?
C10B C11B C12B C13B -2.9(11) . . . . ?
C11B C12B C13B C8B 0.8(11) . . . . ?
C11B C12B C13B C14B -177.9(7) . . . . ?
C12B C13B C14B C15B 114.5(8) . . . . ?
C12B C13B C14B C16B -122.7(8) . . . . ?
C12B C13B C14B C17B -3.6(10) . . . . ?
C13B C8B C9B C10B -1.8(10) . . . . ?
C13B C8B C9B C20B 177.5(6) . . . . ?
C20B C9B C10B C11B -179.6(7) . . . . ?
C22B C23B C24B C25B -0.5(12) . . . . ?
C22B C23B C28B C29B 64.3(9) . . . . ?
C22B C23B C28B C30B -59.7(9) . . . . ?
C22B C23B C28B C31B -178.8(7) . . . . ?
C22B C27B C32B C33B -107.2(9) . . . . ?
C22B C27B C32B C34B 131.9(8) . . . . ?
C22B C27B C32B C35B 12.0(11) . . . . ?
C23B C22B C27B C26B -0.3(11) . . . . ?
C23B C22B C27B C32B 175.8(7) . . . . ?
C23B C24B C25B C26B 0.2(13) . . . . ?
C24B C23B C28B C29B -116.4(8) . . . . ?
C24B C23B C28B C30B 119.6(8) . . . . ?
C24B C23B C28B C31B 0.5(11) . . . . ?
C24B C25B C26B C27B 0.2(13) . . . . ?
C25B C26B C27B C22B -0.1(12) . . . . ?
C25B C26B C27B C32B -176.6(8) . . . . ?
C26B C27B C32B C33B 68.9(9) . . . . ?
C26B C27B C32B C34B -51.9(9) . . . . ?
C26B C27B C32B C35B -171.9(7) . . . . ?
C27B C22B C23B C24B 0.6(11) . . . . ?
C27B C22B C23B C28B 179.9(7) . . . . ?
C28B C23B C24B C25B -179.9(7) . . . . ?

_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.838
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9661(5)
2 0.0339(5)

