#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:17:15 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 291066 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/82/7248201.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248201
loop_
_publ_author_name
'Ashuiev, Anton'
'Allouche, Florian'
'Islam, Md Ashraful'
'Carvalho, José P'
'Sanders, Kevin J.'
'Conley, Matthew P.'
'Klose, Daniel'
'Lapadula, Giuseppe'
'Wörle, Michael'
'Baabe, Dirk'
'Walter, Marc D.'
'Pell, Andrew J.'
'Copéret, Christophe'
'Jeschke, Gunnar'
'Pintacuda, Guido'
'Andersen, Richard A.'
_publ_section_title
;
 Geometry and electronic structure of
 Yb(III)[CH(SiMe₃)₂]₃ from EPR and
 solid-state NMR augmented by computations.
;
_journal_issue                   11
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8734
_journal_page_last               8747
_journal_paper_doi               10.1039/d4cp00281d
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C21 H57 Si6 Yb1, 0.5(C7 H20 Si2)'
_chemical_formula_sum            'C24.5 H67 Si7 Yb'
_chemical_formula_weight         731.45
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.1800(8)
_cell_length_b                   16.1800(8)
_cell_length_c                   8.5692(4)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.354
_cell_measurement_theta_min      2.518
_cell_volume                     1942.80(16)
_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)'
_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_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_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_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_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_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_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_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0175
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cp00281d3.cif
_cod_data_source_block           mpc035yb
_cod_depositor_comments
'Adding full bibliography for 7248201--7248203.cif.'
_cod_original_cell_volume        1942.8(2)
_cod_original_formula_sum        'C24.50 H67 Si7 Yb'
_cod_database_code               7248201
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.837
_shelx_estimated_absorpt_t_min   0.779
_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)
;
_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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'
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_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_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) . . . . ?
