#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:12:27 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126814.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_7126814
loop_
_publ_author_name
'Willauer, Aurélien R'
'Dabrowska, Anna M.'
'Scopelliti, Rosario'
'Mazzanti, Marinella'
_publ_section_title
;
 Structure and small molecule activation reactivity of a
 metallasilsesquioxane of divalent ytterbium.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8936
_journal_page_last               8939
_journal_paper_doi               10.1039/d0cc04197a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C49 H94 O13 Si8 Yb)'
_chemical_formula_sum            'C98 H188 O26 Si16 Yb2'
_chemical_formula_weight         2577.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-05-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-02 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.788(3)
_cell_length_b                   30.084(5)
_cell_length_c                   25.587(3)
_cell_measurement_reflns_used    163
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      3
_cell_measurement_theta_min      22
_cell_volume                     12922(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_av_unetI/netI     0.1419
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            110312
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        23.999
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_min         1.045
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.6868
_exptl_absorpt_correction_T_min  0.5356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0972 after correction.
The Ratio of minimum to maximum transmission is 0.7798.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.216
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1340
_refine_ls_number_reflns         19944
_refine_ls_number_restraints     1687
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.1206
_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)+(0.0001P)²+754.2104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11826
_reflns_number_total             19944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04197a2.cif
_cod_data_source_block           ad40
_cod_depositor_comments
'Adding full bibliography for 7126813--7126814.cif.'
_cod_database_code               7126814
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.717
_shelx_estimated_absorpt_t_min   0.637
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C94-C89 \\sim C89-C90 \\sim C91-C90 \\sim C91-C92 \\sim C92-C93 \\sim C94-C93
\\sim C95-C100 \\sim C100-
 C99 \\sim C99-C98 \\sim C98-C97 \\sim C97-C96 \\sim C95-C96
 with sigma of 0.02
 Si16-C89 \\sim Si16-C95
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim
C97 \\sim C98 \\sim C99 \\sim C100: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O26 \\sim C101 \\sim C102 \\sim C103 \\sim C104: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
C25 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C26: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
C13 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
O13 \\sim C49 \\sim C48 \\sim C47 \\sim C46: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C95)=Sof(H95)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=Sof(H10A)=
 Sof(H10B)=1-FVAR(1)
 Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=Sof(H91A)=Sof(H91B)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=
 Sof(H94B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C34(H34), C40(H40), C50(H50),
 C56(H56), C62(H62), C68(H68), C74(H74), C83(H83), C89(H89), C95(H95)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10K,H10L), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
  C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
  C73(H73A,H73B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,
 H78B), C79(H79A,H79B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B),
 C87(H87A,H87B), C88(H88A,H88B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B),
  C93(H93A,H93B), C94(H94A,H94B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,
 H98B), C99(H99A,H99B), C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F),
 C103(H10G,H10H), C104(H10I,H10J)
6.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.58393(5) 0.97361(3) 0.53255(3) 0.0295(2) Uani 1 1 d . . . . .
Si1 Si 0.4947(3) 0.90764(18) 0.4563(2) 0.0271(12) Uani 1 1 d . . . . .
Si2 Si 0.6282(3) 0.89583(19) 0.3746(2) 0.0303(13) Uani 1 1 d . . . . .
Si3 Si 0.7130(3) 0.82173(19) 0.4423(2) 0.0301(13) Uani 1 1 d . . . . .
Si4 Si 0.8434(4) 0.8887(2) 0.4780(2) 0.0332(13) Uani 1 1 d . . . . .
Si5 Si 0.7613(3) 0.89615(19) 0.5885(2) 0.0323(13) Uani 1 1 d . . . . .
Si6 Si 0.8098(4) 0.9946(2) 0.6111(2) 0.0395(15) Uani 1 1 d . . . . .
Si7 Si 0.7375(3) 0.96515(19) 0.4318(2) 0.0309(13) Uani 1 1 d . . . . .
Si8 Si 0.6097(3) 0.85385(19) 0.5350(2) 0.0290(13) Uani 1 1 d . . . . .
O1 O 0.4785(8) 0.9591(4) 0.4711(5) 0.034(3) Uani 1 1 d . . . . .
O2 O 0.5403(7) 0.9027(4) 0.3998(4) 0.028(3) Uani 1 1 d . . . . .
O3 O 0.5571(7) 0.8910(4) 0.5052(5) 0.030(3) Uani 1 1 d . . . . .
O4 O 0.6842(8) 0.9365(5) 0.3877(5) 0.036(3) Uani 1 1 d . . . . .
O5 O 0.6667(7) 0.8495(4) 0.3971(5) 0.030(3) Uani 1 1 d . . . . .
O6 O 0.6585(8) 0.8213(4) 0.4952(5) 0.035(3) Uani 1 1 d . . . . .
O7 O 0.7985(8) 0.8454(4) 0.4547(5) 0.031(3) Uani 1 1 d . . . . .
O8 O 0.8249(8) 0.8918(4) 0.5405(5) 0.032(3) Uani 1 1 d . . . . .
O9 O 0.8138(8) 0.9325(5) 0.4483(5) 0.038(3) Uani 1 1 d . . . . .
O10 O 0.6724(8) 0.8849(5) 0.5684(5) 0.035(3) Uani 1 1 d . . . . .
O11 O 0.7594(9) 0.9483(5) 0.6088(5) 0.042(3) Uani 1 1 d . . . . .
O12 O 0.6877(8) 0.9782(4) 0.4814(5) 0.034(3) Uani 1 1 d . . . . .
O13 O 0.5381(9) 0.9642(5) 0.6214(5) 0.048(3) Uani 1 1 d . U . . .
C1 C 0.4031(12) 0.8715(6) 0.4522(7) 0.031(4) Uani 1 1 d . . . . .
H1 H 0.368854 0.883109 0.423076 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3538(12) 0.8744(7) 0.5034(7) 0.034(4) Uani 1 1 d . . . . .
H2A H 0.387228 0.865025 0.533580 0.041 Uiso 1 1 calc R U . . .
H2B H 0.336630 0.905423 0.509319 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2823(14) 0.8447(9) 0.4989(9) 0.054(6) Uani 1 1 d . . . . .
H3A H 0.252404 0.846308 0.532027 0.065 Uiso 1 1 calc R U . . .
H3B H 0.247140 0.856290 0.470771 0.065 Uiso 1 1 calc R U . . .
C4 C 0.3008(15) 0.7971(8) 0.4876(9) 0.054(6) Uani 1 1 d . . . . .
H4A H 0.250780 0.779876 0.484533 0.064 Uiso 1 1 calc R U . . .
H4B H 0.333005 0.784362 0.516603 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3484(15) 0.7941(9) 0.4352(8) 0.054(6) Uani 1 1 d . . . . .
H5A H 0.362711 0.762691 0.428318 0.065 Uiso 1 1 calc R U . . .
H5B H 0.314397 0.804629 0.405906 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4259(14) 0.8229(7) 0.4385(8) 0.041(5) Uani 1 1 d . . . . .
H6A H 0.462204 0.810823 0.465721 0.049 Uiso 1 1 calc R U . . .
H6B H 0.453772 0.822173 0.404638 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6144(13) 0.8904(8) 0.3009(8) 0.040(5) Uani 1 1 d . . . . .
H7 H 0.583477 0.916725 0.288083 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6890(14) 0.8890(9) 0.2736(9) 0.056(6) Uani 1 1 d . . . . .
H8A H 0.721131 0.863418 0.285925 0.067 Uiso 1 1 calc R U . . .
H8B H 0.719588 0.916574 0.280366 0.067 Uiso 1 1 calc R U . . .
C9 C 0.671(2) 0.8843(11) 0.2139(10) 0.082(8) Uani 1 1 d . . . . .
H9A H 0.635846 0.908899 0.202060 0.099 Uiso 1 1 calc R U . . .
H9B H 0.721034 0.885768 0.193973 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6311(16) 0.8411(11) 0.2049(9) 0.073(8) Uani 1 1 d . . . . .
H10K H 0.662400 0.816705 0.221043 0.088 Uiso 1 1 calc R U . . .
H10L H 0.625653 0.835127 0.166962 0.088 Uiso 1 1 calc R U . . .
C11 C 0.5503(16) 0.8442(12) 0.2296(9) 0.084(10) Uani 1 1 d . . . . .
H11A H 0.518435 0.817323 0.221390 0.101 Uiso 1 1 calc R U . . .
H11B H 0.521298 0.870566 0.216265 0.101 Uiso 1 1 calc R U . . .
C12 C 0.5647(15) 0.8482(9) 0.2902(8) 0.056(6) Uani 1 1 d . . . . .
H12A H 0.513093 0.850093 0.308446 0.067 Uiso 1 1 calc R U . . .
H12B H 0.593556 0.821639 0.303320 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7316(15) 0.7646(7) 0.4198(10) 0.055(5) Uani 1 1 d . U . . .
H13 H 0.762241 0.749289 0.448295 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7822(17) 0.7619(8) 0.3703(12) 0.073(6) Uani 1 1 d . U . . .
H14A H 0.754289 0.778201 0.341983 0.087 Uiso 1 1 calc R U . . .
H14B H 0.833383 0.777292 0.377118 0.087 Uiso 1 1 calc R U . . .
C15 C 0.8000(18) 0.7156(9) 0.3513(13) 0.084(6) Uani 1 1 d . U . . .
H15A H 0.832891 0.699572 0.377490 0.101 Uiso 1 1 calc R U . . .
H15B H 0.829807 0.716951 0.318160 0.101 Uiso 1 1 calc R U . . .
C16 C 0.7199(18) 0.6911(9) 0.3427(12) 0.079(6) Uani 1 1 d . U . . .
H16A H 0.688889 0.706289 0.314803 0.095 Uiso 1 1 calc R U . . .
H16B H 0.730323 0.660275 0.331114 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6718(17) 0.6904(8) 0.3930(11) 0.068(6) Uani 1 1 d . U . . .
H17A H 0.702468 0.674576 0.420468 0.082 Uiso 1 1 calc R U . . .
H17B H 0.621564 0.673868 0.386795 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6519(15) 0.7386(8) 0.4123(11) 0.059(5) Uani 1 1 d . U . . .
H18A H 0.617533 0.753930 0.386315 0.071 Uiso 1 1 calc R U . . .
H18B H 0.622959 0.737214 0.445836 0.071 Uiso 1 1 calc R U . . .
C19 C 0.9519(13) 0.8823(8) 0.4692(8) 0.040(4) Uani 1 1 d . . . . .
H19 H 0.979885 0.905181 0.490976 0.048 Uiso 1 1 calc R U . . .
C20 C 0.9808(14) 0.8364(9) 0.4860(10) 0.059(6) Uani 1 1 d . . . . .
H20A H 0.947861 0.813580 0.468229 0.071 Uiso 1 1 calc R U . . .
H20B H 0.972859 0.833139 0.524142 0.071 Uiso 1 1 calc R U . . .
C21 C 1.0723(15) 0.8276(10) 0.4733(11) 0.070(7) Uani 1 1 d . . . . .
H21A H 1.106128 0.846879 0.495617 0.084 Uiso 1 1 calc R U . . .
H21B H 1.085659 0.796276 0.481357 0.084 Uiso 1 1 calc R U . . .
C22 C 1.0893(13) 0.8367(8) 0.4176(10) 0.048(5) Uani 1 1 d . . . . .
H22A H 1.060891 0.814710 0.395532 0.058 Uiso 1 1 calc R U . . .
H22B H 1.147120 0.833221 0.411609 0.058 Uiso 1 1 calc R U . . .
C23 C 1.0641(15) 0.8828(9) 0.4018(11) 0.062(7) Uani 1 1 d . . . . .
H23A H 1.076156 0.887566 0.364434 0.074 Uiso 1 1 calc R U . . .
H23B H 1.094375 0.904948 0.422555 0.074 Uiso 1 1 calc R U . . .
C24 C 0.9763(13) 0.8890(9) 0.4105(9) 0.053(6) Uani 1 1 d . . . . .
H24A H 0.946495 0.867567 0.388454 0.063 Uiso 1 1 calc R U . . .
H24B H 0.960943 0.919326 0.399272 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7894(16) 0.8578(8) 0.6415(9) 0.053(5) Uani 1 1 d . U . . .
H25 H 0.744584 0.858020 0.666886 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8643(19) 0.8712(9) 0.6721(11) 0.076(6) Uani 1 1 d . U . . .
H26A H 0.910313 0.871842 0.648196 0.091 Uiso 1 1 calc R U . . .
H26B H 0.857179 0.901443 0.686462 0.091 Uiso 1 1 calc R U . . .
C27 C 0.882(2) 0.8393(9) 0.7162(12) 0.088(6) Uani 1 1 d . U . . .
H27A H 0.838352 0.841613 0.742114 0.106 Uiso 1 1 calc R U . . .
H27B H 0.931742 0.848447 0.733808 0.106 Uiso 1 1 calc R U . . .
C28 C 0.889(2) 0.7894(10) 0.6991(12) 0.084(6) Uani 1 1 d . U . . .
H28A H 0.937718 0.785058 0.677687 0.100 Uiso 1 1 calc R U . . .
H28B H 0.893115 0.769726 0.730057 0.100 Uiso 1 1 calc R U . . .
C29 C 0.8169(19) 0.7793(9) 0.6681(10) 0.073(6) Uani 1 1 d . U . . .
H29A H 0.822156 0.749076 0.653181 0.087 Uiso 1 1 calc R U . . .
H29B H 0.770745 0.779002 0.691848 0.087 Uiso 1 1 calc R U . . .
C30 C 0.8001(18) 0.8108(8) 0.6250(10) 0.062(5) Uani 1 1 d . U . . .
H30A H 0.751187 0.800951 0.606473 0.075 Uiso 1 1 calc R U . . .
H30B H 0.844476 0.809371 0.599899 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8369(16) 1.0053(9) 0.6817(8) 0.059(7) Uani 1 1 d . . . . .
H31A H 0.788881 1.003431 0.703132 0.089 Uiso 1 1 calc R U . . .
H31B H 0.860172 1.035060 0.685126 0.089 Uiso 1 1 calc R U . . .
H31C H 0.875599 0.983056 0.693651 0.089 Uiso 1 1 calc R U . . .
C32 C 0.7419(13) 1.0386(7) 0.5867(8) 0.042(5) Uani 1 1 d . . . . .
H32A H 0.726901 1.032292 0.550389 0.063 Uiso 1 1 calc R U . . .
H32B H 0.768961 1.067431 0.588656 0.063 Uiso 1 1 calc R U . . .
H32C H 0.694001 1.039371 0.608282 0.063 Uiso 1 1 calc R U . . .
C33 C 0.9049(12) 0.9904(7) 0.5709(8) 0.036(5) Uani 1 1 d . . . . .
H33A H 0.941679 0.969333 0.587628 0.054 Uiso 1 1 calc R U . . .
H33B H 0.930118 1.019677 0.568828 0.054 Uiso 1 1 calc R U . . .
H33C H 0.891537 0.979939 0.535590 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7836(11) 1.0122(7) 0.3961(7) 0.030(4) Uani 1 1 d . . . . .
H34 H 0.741301 1.035507 0.392580 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8522(12) 1.0337(7) 0.4273(8) 0.039(5) Uani 1 1 d . . . . .
H35A H 0.832322 1.043275 0.461778 0.047 Uiso 1 1 calc R U . . .
H35B H 0.894457 1.011296 0.433290 0.047 Uiso 1 1 calc R U . . .
C36 C 0.8878(14) 1.0737(7) 0.3994(9) 0.046(5) Uani 1 1 d . . . . .
H36A H 0.933672 1.085276 0.419827 0.055 Uiso 1 1 calc R U . . .
H36B H 0.847495 1.097561 0.396388 0.055 Uiso 1 1 calc R U . . .
C37 C 0.9154(13) 1.0600(7) 0.3448(8) 0.038(5) Uani 1 1 d . . . . .
H37A H 0.958194 1.037516 0.347978 0.046 Uiso 1 1 calc R U . . .
H37B H 0.937376 1.086231 0.326535 0.046 Uiso 1 1 calc R U . . .
C38 C 0.8456(13) 1.0406(8) 0.3123(8) 0.045(5) Uani 1 1 d . . . . .
H38A H 0.804434 1.063711 0.306585 0.055 Uiso 1 1 calc R U . . .
H38B H 0.864981 1.030807 0.277738 0.055 Uiso 1 1 calc R U . . .
C39 C 0.8094(14) 1.0011(7) 0.3412(8) 0.042(5) Uani 1 1 d . . . . .
H39A H 0.762746 0.990152 0.321091 0.050 Uiso 1 1 calc R U . . .
H39B H 0.849127 0.976831 0.342827 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5477(14) 0.8197(8) 0.5775(9) 0.045(5) Uani 1 1 d . . . . .
H40 H 0.501475 0.810913 0.554810 0.054 Uiso 1 1 calc R U . . .
C41 C 0.5814(17) 0.7760(9) 0.5966(10) 0.065(7) Uani 1 1 d . . . . .
H41A H 0.627389 0.781576 0.620243 0.078 Uiso 1 1 calc R U . . .
H41B H 0.600324 0.758343 0.566519 0.078 Uiso 1 1 calc R U . . .
C42 C 0.5173(19) 0.7500(9) 0.6258(9) 0.073(8) Uani 1 1 d . . . . .
H42A H 0.540468 0.721934 0.639267 0.087 Uiso 1 1 calc R U . . .
H42B H 0.473660 0.742204 0.601073 0.087 Uiso 1 1 calc R U . . .
C43 C 0.4827(19) 0.7770(10) 0.6719(9) 0.074(8) Uani 1 1 d . . . . .
H43A H 0.440274 0.759455 0.688946 0.089 Uiso 1 1 calc R U . . .
H43B H 0.525218 0.782580 0.698164 0.089 Uiso 1 1 calc R U . . .
C44 C 0.4497(19) 0.8195(9) 0.6539(11) 0.076(8) Uani 1 1 d . . . . .
H44A H 0.433682 0.837514 0.684406 0.091 Uiso 1 1 calc R U . . .
H44B H 0.401746 0.813998 0.632034 0.091 Uiso 1 1 calc R U . . .
C45 C 0.5098(18) 0.8443(9) 0.6230(10) 0.070(8) Uani 1 1 d . . . . .
H45A H 0.552897 0.853955 0.647118 0.084 Uiso 1 1 calc R U . . .
H45B H 0.484028 0.871495 0.609026 0.084 Uiso 1 1 calc R U . . .
C46 C 0.4530(14) 0.9739(10) 0.6271(9) 0.064(5) Uani 1 1 d . U . . .
H46A H 0.442731 1.006073 0.622288 0.077 Uiso 1 1 calc R U . . .
H46B H 0.421160 0.957203 0.600898 0.077 Uiso 1 1 calc R U . . .
C47 C 0.4324(15) 0.9602(11) 0.6795(9) 0.065(5) Uani 1 1 d . U . . .
H47A H 0.390984 0.980039 0.693852 0.078 Uiso 1 1 calc R U . . .
H47B H 0.411706 0.929408 0.679220 0.078 Uiso 1 1 calc R U . . .
C48 C 0.5033(15) 0.9628(12) 0.7104(9) 0.074(6) Uani 1 1 d . U . . .
H48A H 0.504653 0.938446 0.736402 0.089 Uiso 1 1 calc R U . . .
H48B H 0.505516 0.991524 0.729278 0.089 Uiso 1 1 calc R U . . .
C49 C 0.5726(15) 0.9589(10) 0.6738(8) 0.059(5) Uani 1 1 d . U . . .
H49A H 0.612569 0.982320 0.680967 0.071 Uiso 1 1 calc R U . . .
H49B H 0.598548 0.929456 0.677392 0.071 Uiso 1 1 calc R U . . .
Yb2 Yb 1.07605(5) 0.51441(3) 0.54848(3) 0.0300(2) Uani 1 1 d . . . . .
Si9 Si 0.9686(3) 0.59644(18) 0.5162(2) 0.0279(12) Uani 1 1 d . . . . .
Si10 Si 1.1015(4) 0.65102(19) 0.4598(2) 0.0307(13) Uani 1 1 d . . . . .
Si11 Si 1.1692(3) 0.68878(18) 0.5625(2) 0.0287(12) Uani 1 1 d . . . . .
Si12 Si 1.3175(3) 0.62510(19) 0.5564(2) 0.0297(13) Uani 1 1 d . . . . .
Si13 Si 1.2385(3) 0.56768(18) 0.6448(2) 0.0290(12) Uani 1 1 d . . . . .
Si14 Si 1.3080(4) 0.4726(2) 0.6238(3) 0.0456(16) Uani 1 1 d . . . . .
Si15 Si 1.2279(3) 0.57205(19) 0.4730(2) 0.0303(13) Uani 1 1 d . . . . .
Si16 Si 1.0755(3) 0.61307(18) 0.61996(19) 0.0267(12) Uani 1 1 d D . . . .
O14 O 0.9697(7) 0.5456(4) 0.4984(5) 0.028(3) Uani 1 1 d . . . . .
O15 O 1.0164(9) 0.6305(5) 0.4774(5) 0.040(3) Uani 1 1 d . . . . .
O16 O 1.0181(8) 0.5936(4) 0.5730(5) 0.034(3) Uani 1 1 d . . . . .
O17 O 1.1663(9) 0.6115(5) 0.4532(5) 0.043(3) Uani 1 1 d . . . . .
O18 O 1.1296(8) 0.6868(5) 0.5047(5) 0.038(3) Uani 1 1 d . . . . .
O19 O 1.1151(8) 0.6588(4) 0.6025(5) 0.030(3) Uani 1 1 d . . . . .
O20 O 1.2560(8) 0.6683(5) 0.5610(5) 0.036(3) Uani 1 1 d . . . . .
O21 O 1.3009(8) 0.5985(5) 0.5018(5) 0.037(3) Uani 1 1 d . . . . .
O22 O 1.2991(8) 0.5919(5) 0.6064(5) 0.035(3) Uani 1 1 d . . . . .
O23 O 1.2513(8) 0.5144(4) 0.6429(5) 0.034(3) Uani 1 1 d . . . . .
O24 O 1.1447(8) 0.5750(4) 0.6271(5) 0.032(3) Uani 1 1 d . . . . .
O25 O 1.1847(8) 0.5381(5) 0.5107(5) 0.035(3) Uani 1 1 d . . . . .
O26 O 1.0423(10) 0.4780(5) 0.6308(5) 0.054(4) Uani 1 1 d . U . . .
C50 C 0.8667(11) 0.6234(6) 0.5269(7) 0.026(4) Uani 1 1 d . . . . .
H50 H 0.839687 0.623450 0.491925 0.032 Uiso 1 1 calc R U . . .
C51 C 0.8122(12) 0.5974(6) 0.5629(8) 0.031(4) Uani 1 1 d . . . . .
H51A H 0.804958 0.566913 0.549115 0.037 Uiso 1 1 calc R U . . .
H51B H 0.836975 0.595225 0.598035 0.037 Uiso 1 1 calc R U . . .
C52 C 0.7340(13) 0.6193(7) 0.5669(9) 0.044(5) Uani 1 1 d . . . . .
H52A H 0.702048 0.603647 0.593508 0.053 Uiso 1 1 calc R U . . .
H52B H 0.705535 0.616611 0.532961 0.053 Uiso 1 1 calc R U . . .
C53 C 0.7397(16) 0.6685(8) 0.5816(9) 0.055(6) Uani 1 1 d . . . . .
H53A H 0.686061 0.682092 0.579763 0.066 Uiso 1 1 calc R U . . .
H53B H 0.759646 0.671249 0.618027 0.066 Uiso 1 1 calc R U . . .
C54 C 0.7937(16) 0.6924(7) 0.5462(10) 0.055(6) Uani 1 1 d . . . . .
H54A H 0.800151 0.723389 0.558721 0.066 Uiso 1 1 calc R U . . .
H54B H 0.769230 0.693606 0.510867 0.066 Uiso 1 1 calc R U . . .
C55 C 0.8738(14) 0.6713(6) 0.5426(8) 0.038(4) Uani 1 1 d . . . . .
H55A H 0.901427 0.673436 0.576869 0.046 Uiso 1 1 calc R U . . .
H55B H 0.906091 0.687454 0.516564 0.046 Uiso 1 1 calc R U . . .
C56 C 1.0911(15) 0.6781(8) 0.3945(8) 0.050(5) Uani 1 1 d . . . . .
H56 H 1.077027 0.653928 0.369222 0.060 Uiso 1 1 calc R U . . .
C57 C 1.1666(17) 0.6982(11) 0.3754(11) 0.081(9) Uani 1 1 d . . . . .
H57A H 1.210594 0.676372 0.377688 0.097 Uiso 1 1 calc R U . . .
H57B H 1.181066 0.724500 0.396739 0.097 Uiso 1 1 calc R U . . .
C58 C 1.151(2) 0.7128(10) 0.3147(11) 0.087(10) Uani 1 1 d . . . . .
H58A H 1.200508 0.724916 0.299629 0.104 Uiso 1 1 calc R U . . .
H58B H 1.134575 0.686546 0.293796 0.104 Uiso 1 1 calc R U . . .
C59 C 1.0924(16) 0.7442(9) 0.3132(10) 0.062(6) Uani 1 1 d . . . . .
H59A H 1.086779 0.755467 0.276985 0.074 Uiso 1 1 calc R U . . .
H59B H 1.108377 0.769477 0.335745 0.074 Uiso 1 1 calc R U . . .
C60 C 1.0112(18) 0.7264(12) 0.3314(12) 0.089(9) Uani 1 1 d . . . . .
H60A H 0.994147 0.700691 0.309919 0.107 Uiso 1 1 calc R U . . .
H60B H 0.969912 0.749833 0.329033 0.107 Uiso 1 1 calc R U . . .
C61 C 1.0258(16) 0.7120(9) 0.3901(11) 0.069(7) Uani 1 1 d . . . . .
H61A H 1.040237 0.738483 0.411193 0.082 Uiso 1 1 calc R U . . .
H61B H 0.976053 0.699456 0.404410 0.082 Uiso 1 1 calc R U . . .
C62 C 1.1688(12) 0.7477(7) 0.5873(8) 0.036(4) Uani 1 1 d . . . . .
H62 H 1.192519 0.767703 0.560414 0.043 Uiso 1 1 calc R U . . .
C63 C 1.2187(16) 0.7514(8) 0.6397(10) 0.056(6) Uani 1 1 d . . . . .
H63A H 1.195628 0.731424 0.666249 0.067 Uiso 1 1 calc R U . . .
H63B H 1.274131 0.741696 0.633296 0.067 Uiso 1 1 calc R U . . .
C64 C 1.2194(17) 0.7982(9) 0.6601(9) 0.063(6) Uani 1 1 d . . . . .
H64A H 1.248116 0.799319 0.694091 0.076 Uiso 1 1 calc R U . . .
H64B H 1.247135 0.817931 0.635310 0.076 Uiso 1 1 calc R U . . .
C65 C 1.1354(18) 0.8135(9) 0.6669(10) 0.068(6) Uani 1 1 d . . . . .
H65A H 1.135902 0.845106 0.677768 0.081 Uiso 1 1 calc R U . . .
H65B H 1.110787 0.796128 0.695375 0.081 Uiso 1 1 calc R U . . .
C66 C 1.0837(15) 0.8089(8) 0.6174(10) 0.058(6) Uani 1 1 d . . . . .
H66A H 1.028274 0.817791 0.625200 0.069 Uiso 1 1 calc R U . . .
H66B H 1.104098 0.828866 0.589918 0.069 Uiso 1 1 calc R U . . .
C67 C 1.0846(13) 0.7628(7) 0.5986(9) 0.047(5) Uani 1 1 d . . . . .
H67A H 1.051814 0.760459 0.566290 0.057 Uiso 1 1 calc R U . . .
H67B H 1.060959 0.743061 0.625230 0.057 Uiso 1 1 calc R U . . .
C68 C 1.4217(13) 0.6479(7) 0.5622(9) 0.041(4) Uani 1 1 d . . . . .
H68 H 1.423234 0.665487 0.595365 0.049 Uiso 1 1 calc R U . . .
C69 C 1.4862(14) 0.6132(8) 0.5676(9) 0.047(5) Uani 1 1 d . . . . .
H69A H 1.535161 0.627632 0.581165 0.056 Uiso 1 1 calc R U . . .
H69B H 1.469272 0.590905 0.593689 0.056 Uiso 1 1 calc R U . . .
C70 C 1.5053(15) 0.5898(8) 0.5178(9) 0.050(6) Uani 1 1 d . . . . .
H70A H 1.458569 0.572194 0.506054 0.060 Uiso 1 1 calc R U . . .
H70B H 1.550241 0.569067 0.523777 0.060 Uiso 1 1 calc R U . . .
C71 C 1.5277(14) 0.6238(8) 0.4748(9) 0.047(5) Uani 1 1 d . . . . .
H71A H 1.537458 0.607852 0.441585 0.057 Uiso 1 1 calc R U . . .
H71B H 1.577410 0.639323 0.485045 0.057 Uiso 1 1 calc R U . . .
C72 C 1.4595(15) 0.6586(8) 0.4664(9) 0.055(6) Uani 1 1 d . . . . .
H72A H 1.476161 0.681243 0.440743 0.066 Uiso 1 1 calc R U . . .
H72B H 1.411147 0.643576 0.452656 0.066 Uiso 1 1 calc R U . . .
C73 C 1.4411(14) 0.6808(7) 0.5185(9) 0.046(5) Uani 1 1 d . . . . .
H73A H 1.395369 0.701156 0.513554 0.055 Uiso 1 1 calc R U . . .
H73B H 1.487624 0.698902 0.529426 0.055 Uiso 1 1 calc R U . . .
C74 C 1.2552(11) 0.5898(6) 0.7116(7) 0.027(4) Uani 1 1 d . . . . .
H74 H 1.212532 0.577625 0.734461 0.032 Uiso 1 1 calc R U . . .
C75 C 1.2495(13) 0.6413(7) 0.7133(8) 0.037(5) Uani 1 1 d . . . . .
H75A H 1.291256 0.653943 0.690615 0.044 Uiso 1 1 calc R U . . .
H75B H 1.197201 0.650491 0.698793 0.044 Uiso 1 1 calc R U . . .
C76 C 1.2589(14) 0.6605(9) 0.7668(8) 0.053(6) Uani 1 1 d . . . . .
H76A H 1.214054 0.650715 0.788867 0.064 Uiso 1 1 calc R U . . .
H76B H 1.257311 0.693389 0.764690 0.064 Uiso 1 1 calc R U . . .
C77 C 1.3402(15) 0.6455(9) 0.7929(10) 0.059(6) Uani 1 1 d . . . . .
H77A H 1.385333 0.658901 0.773915 0.071 Uiso 1 1 calc R U . . .
H77B H 1.342689 0.655819 0.829608 0.071 Uiso 1 1 calc R U . . .
C78 C 1.3469(14) 0.5952(8) 0.7913(8) 0.050(5) Uani 1 1 d . . . . .
H78A H 1.305853 0.582145 0.814178 0.060 Uiso 1 1 calc R U . . .
H78B H 1.399776 0.586256 0.805217 0.060 Uiso 1 1 calc R U . . .
C79 C 1.3364(12) 0.5766(7) 0.7358(7) 0.037(5) Uani 1 1 d . . . . .
H79A H 1.340573 0.543807 0.736909 0.044 Uiso 1 1 calc R U . . .
H79B H 1.379729 0.587967 0.713495 0.044 Uiso 1 1 calc R U . . .
C80 C 1.2512(15) 0.4396(8) 0.5758(9) 0.055(6) Uani 1 1 d . . . . .
H80A H 1.199359 0.431655 0.590373 0.083 Uiso 1 1 calc R U . . .
H80B H 1.280814 0.412434 0.567559 0.083 Uiso 1 1 calc R U . . .
H80C H 1.243221 0.457058 0.543846 0.083 Uiso 1 1 calc R U . . .
C81 C 1.327(2) 0.4381(9) 0.6860(12) 0.089(9) Uani 1 1 d . . . . .
H81A H 1.355612 0.456249 0.711859 0.134 Uiso 1 1 calc R U . . .
H81B H 1.358933 0.411921 0.677374 0.134 Uiso 1 1 calc R U . . .
H81C H 1.275902 0.428558 0.700529 0.134 Uiso 1 1 calc R U . . .
C82 C 1.3996(16) 0.4950(9) 0.5978(14) 0.091(10) Uani 1 1 d . . . . .
H82A H 1.387275 0.513869 0.567510 0.136 Uiso 1 1 calc R U . . .
H82B H 1.434267 0.470549 0.586974 0.136 Uiso 1 1 calc R U . . .
H82C H 1.426688 0.512734 0.624700 0.136 Uiso 1 1 calc R U . . .
C83 C 1.2655(13) 0.5445(7) 0.4125(8) 0.037(4) Uani 1 1 d . . . . .
H83 H 1.221036 0.526212 0.397659 0.044 Uiso 1 1 calc R U . . .
C84 C 1.2920(18) 0.5766(8) 0.3703(10) 0.064(7) Uani 1 1 d . . . . .
H84A H 1.337568 0.594449 0.383388 0.077 Uiso 1 1 calc R U . . .
H84B H 1.247869 0.597199 0.361544 0.077 Uiso 1 1 calc R U . . .
C85 C 1.3179(18) 0.5496(10) 0.3186(9) 0.072(8) Uani 1 1 d . . . . .
H85A H 1.271830 0.533082 0.303946 0.087 Uiso 1 1 calc R U . . .
H85B H 1.337505 0.570414 0.291644 0.087 Uiso 1 1 calc R U . . .
C86 C 1.3824(19) 0.5181(9) 0.3344(10) 0.076(8) Uani 1 1 d . . . . .
H86A H 1.398895 0.501080 0.303238 0.092 Uiso 1 1 calc R U . . .
H86B H 1.429003 0.535549 0.346585 0.092 Uiso 1 1 calc R U . . .
C87 C 1.3607(19) 0.4861(9) 0.3761(9) 0.070(8) Uani 1 1 d . . . . .
H87A H 1.407005 0.467093 0.385029 0.085 Uiso 1 1 calc R U . . .
H87B H 1.316574 0.466790 0.363945 0.085 Uiso 1 1 calc R U . . .
C88 C 1.3347(14) 0.5132(8) 0.4248(8) 0.045(5) Uani 1 1 d . . . . .
H88A H 1.318719 0.492349 0.452769 0.053 Uiso 1 1 calc R U . . .
H88B H 1.380563 0.530731 0.437993 0.053 Uiso 1 1 calc R U . . .
C89 C 1.015(4) 0.6180(12) 0.6800(19) 0.074(5) Uani 0.63(2) 1 d D U P A 1
H89 H 1.062607 0.622427 0.702932 0.089 Uiso 0.63(2) 1 calc R U P A 1
C90 C 0.991(3) 0.5766(13) 0.7074(16) 0.077(6) Uani 0.63(2) 1 d D U P A 1
H90A H 1.039792 0.559532 0.716376 0.092 Uiso 0.63(2) 1 calc R U P A 1
H90B H 0.958816 0.558145 0.683090 0.092 Uiso 0.63(2) 1 calc R U P A 1
C91 C 0.945(3) 0.5838(13) 0.7561(16) 0.077(6) Uani 0.63(2) 1 d D U P A 1
H91A H 0.905401 0.559351 0.758407 0.093 Uiso 0.63(2) 1 calc R U P A 1
H91B H 0.982065 0.580224 0.785915 0.093 Uiso 0.63(2) 1 calc R U P A 1
C92 C 0.901(3) 0.6262(11) 0.7643(19) 0.078(6) Uani 0.63(2) 1 d D U P A 1
H92A H 0.888677 0.628909 0.801936 0.094 Uiso 0.63(2) 1 calc R U P A 1
H92B H 0.849161 0.624327 0.745206 0.094 Uiso 0.63(2) 1 calc R U P A 1
C93 C 0.942(3) 0.6674(14) 0.7473(15) 0.077(6) Uani 0.63(2) 1 d D U P A 1
H93A H 0.984309 0.675097 0.773306 0.092 Uiso 0.63(2) 1 calc R U P A 1
H93B H 0.903935 0.692300 0.745757 0.092 Uiso 0.63(2) 1 calc R U P A 1
C94 C 0.979(3) 0.6614(13) 0.6950(15) 0.075(6) Uani 0.63(2) 1 d D U P A 1
H94A H 0.938132 0.668673 0.668432 0.090 Uiso 0.63(2) 1 calc R U P A 1
H94B H 1.021765 0.684072 0.691830 0.090 Uiso 0.63(2) 1 calc R U P A 1
C95 C 1.019(6) 0.620(3) 0.681(3) 0.074(6) Uani 0.37(2) 1 d D U P A 2
H95 H 0.982165 0.641842 0.665063 0.089 Uiso 0.37(2) 1 calc R U P A 2
C96 C 1.034(4) 0.648(2) 0.727(2) 0.076(6) Uani 0.37(2) 1 d D U P A 2
H96A H 1.045028 0.679134 0.715904 0.091 Uiso 0.37(2) 1 calc R U P A 2
H96B H 1.081028 0.637335 0.747221 0.091 Uiso 0.37(2) 1 calc R U P A 2
C97 C 0.962(4) 0.647(2) 0.761(3) 0.076(6) Uani 0.37(2) 1 d D U P A 2
H97A H 0.921952 0.666428 0.743410 0.092 Uiso 0.37(2) 1 calc R U P A 2
H97B H 0.977115 0.662469 0.793867 0.092 Uiso 0.37(2) 1 calc R U P A 2
C98 C 0.920(5) 0.606(2) 0.776(2) 0.077(6) Uani 0.37(2) 1 d D U P A 2
H98A H 0.956425 0.586403 0.796419 0.092 Uiso 0.37(2) 1 calc R U P A 2
H98B H 0.873880 0.613182 0.798296 0.092 Uiso 0.37(2) 1 calc R U P A 2
C99 C 0.892(5) 0.582(3) 0.728(2) 0.077(6) Uani 0.37(2) 1 d D U P A 2
H99A H 0.883205 0.550275 0.736339 0.093 Uiso 0.37(2) 1 calc R U P A 2
H99B H 0.841112 0.595019 0.715844 0.093 Uiso 0.37(2) 1 calc R U P A 2
C100 C 0.954(4) 0.587(3) 0.688(3) 0.076(6) Uani 0.37(2) 1 d D U P A 2
H10A H 0.981064 0.557591 0.687411 0.091 Uiso 0.37(2) 1 calc R U P A 2
H10B H 0.923383 0.588352 0.654498 0.091 Uiso 0.37(2) 1 calc R U P A 2
C101 C 1.0776(18) 0.4634(10) 0.6777(10) 0.075(6) Uani 1 1 d . U . . .
H10C H 1.105962 0.488134 0.695309 0.090 Uiso 1 1 calc R U . . .
H10D H 1.116171 0.439234 0.670844 0.090 Uiso 1 1 calc R U . . .
C102 C 1.0132(19) 0.4473(12) 0.7099(11) 0.091(7) Uani 1 1 d . U . . .
H10E H 1.008569 0.465921 0.741691 0.109 Uiso 1 1 calc R U . . .
H10F H 1.023575 0.416288 0.720832 0.109 Uiso 1 1 calc R U . . .
C103 C 0.935(2) 0.4499(12) 0.6769(11) 0.093(7) Uani 1 1 d . U . . .
H10G H 0.904091 0.421758 0.678760 0.112 Uiso 1 1 calc R U . . .
H10H H 0.900334 0.474766 0.688358 0.112 Uiso 1 1 calc R U . . .
C104 C 0.9630(18) 0.4570(11) 0.6280(11) 0.085(6) Uani 1 1 d . U . . .
H10I H 0.925847 0.476379 0.608283 0.102 Uiso 1 1 calc R U . . .
H10J H 0.966888 0.428271 0.609233 0.102 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 0.00 0.0000
-4.00 3.00 2.00 0.1460
0.00 0.00 0.00 0.0000
3.00 2.00 1.00 0.1110
-1.00 -9.00 -4.00 0.1570
1.00 11.00 6.00 0.1230
-1.00 2.00 1.00 0.1470
7.00 -2.00 -1.00 0.1380
1.00 2.00 1.00 0.1240
0.00 0.00 0.00 0.0000
-1.00 -9.00 3.00 0.0410
1.00 1.00 7.00 0.0820
-1.00 0.00 -9.00 0.1600
-1.00 -9.00 2.00 0.0430
-2.00 1.00 3.00 0.0860
-1.00 -3.00 0.00 0.0580
2.00 4.00 -1.00 0.1300
-11.00 6.00 -5.00 0.1140
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
Si1 Yb1 Yb1 68.21(10) . 3_676 ?
O1 Yb1 Yb1 40.4(3) 3_676 3_676 ?
O1 Yb1 Yb1 38.0(3) . 3_676 ?
O1 Yb1 Si1 30.2(3) . . ?
O1 Yb1 Si1 108.6(3) 3_676 . ?
O1 Yb1 O1 78.4(5) 3_676 . ?
O1 Yb1 O3 138.9(4) 3_676 . ?
O1 Yb1 O3 61.9(4) . . ?
O1 Yb1 O13 89.5(5) 3_676 . ?
O1 Yb1 O13 110.8(5) . . ?
O3 Yb1 Yb1 99.3(3) . 3_676 ?
O3 Yb1 Si1 32.6(3) . . ?
O12 Yb1 Yb1 108.5(3) . 3_676 ?
O12 Yb1 Si1 92.6(4) . . ?
O12 Yb1 O1 106.7(5) . 3_676 ?
O12 Yb1 O1 101.9(5) . . ?
O12 Yb1 O3 92.0(4) . . ?
O12 Yb1 O13 145.9(5) . . ?
O13 Yb1 Yb1 103.3(4) . 3_676 ?
O13 Yb1 Si1 110.7(4) . . ?
O13 Yb1 O3 94.8(5) . . ?
O1 Si1 Yb1 48.1(5) . . ?
O1 Si1 O2 111.8(7) . . ?
O1 Si1 O3 102.4(7) . . ?
O1 Si1 C1 115.2(8) . . ?
O2 Si1 Yb1 112.1(5) . . ?
O2 Si1 O3 109.3(7) . . ?
O2 Si1 C1 106.6(8) . . ?
O3 Si1 Yb1 56.2(5) . . ?
O3 Si1 C1 111.5(8) . . ?
C1 Si1 Yb1 141.2(6) . . ?
O2 Si2 O5 109.0(7) . . ?
O2 Si2 C7 107.5(8) . . ?
O4 Si2 O2 111.0(7) . . ?
O4 Si2 O5 110.7(8) . . ?
O4 Si2 C7 110.0(9) . . ?
O5 Si2 C7 108.6(9) . . ?
O5 Si3 O6 109.0(7) . . ?
O5 Si3 O7 109.3(7) . . ?
O5 Si3 C13 109.9(11) . . ?
O6 Si3 C13 110.3(9) . . ?
O7 Si3 O6 109.9(7) . . ?
O7 Si3 C13 108.5(10) . . ?
O7 Si4 O8 108.3(7) . . ?
O7 Si4 C19 109.2(9) . . ?
O8 Si4 C19 108.8(8) . . ?
O9 Si4 O7 110.4(8) . . ?
O9 Si4 O8 110.8(7) . . ?
O9 Si4 C19 109.3(9) . . ?
O8 Si5 O11 109.0(8) . . ?
O8 Si5 C25 109.8(10) . . ?
O10 Si5 O8 110.6(7) . . ?
O10 Si5 O11 106.2(8) . . ?
O10 Si5 C25 109.5(10) . . ?
O11 Si5 C25 111.8(9) . . ?
O11 Si6 C31 107.6(10) . . ?
O11 Si6 C32 106.3(9) . . ?
O11 Si6 C33 111.0(8) . . ?
C31 Si6 C33 109.4(11) . . ?
C32 Si6 C31 110.0(11) . . ?
C32 Si6 C33 112.3(10) . . ?
O4 Si7 C34 106.4(8) . . ?
O9 Si7 O4 105.8(8) . . ?
O9 Si7 C34 104.6(8) . . ?
O12 Si7 O4 112.8(8) . . ?
O12 Si7 O9 110.8(7) . . ?
O12 Si7 C34 115.6(8) . . ?
O3 Si8 O6 113.3(7) . . ?
O3 Si8 O10 101.4(7) . . ?
O3 Si8 C40 111.0(9) . . ?
O6 Si8 O10 110.0(8) . . ?
O6 Si8 C40 108.9(9) . . ?
O10 Si8 C40 112.1(9) . . ?
Yb1 O1 Yb1 101.6(5) 3_676 . ?
Si1 O1 Yb1 101.7(7) . . ?
Si1 O1 Yb1 156.7(8) . 3_676 ?
Si2 O2 Si1 142.0(8) . . ?
Si1 O3 Yb1 91.1(6) . . ?
Si8 O3 Yb1 116.0(7) . . ?
Si8 O3 Si1 152.2(9) . . ?
Si2 O4 Si7 148.9(9) . . ?
Si3 O5 Si2 151.0(9) . . ?
Si8 O6 Si3 142.5(9) . . ?
Si4 O7 Si3 146.2(9) . . ?
Si5 O8 Si4 150.3(9) . . ?
Si4 O9 Si7 147.4(10) . . ?
Si5 O10 Si8 151.0(10) . . ?
Si6 O11 Si5 144.2(10) . . ?
Si7 O12 Yb1 153.6(9) . . ?
C46 O13 Yb1 112.9(11) . . ?
C49 O13 Yb1 138.2(13) . . ?
C49 O13 C46 107.9(16) . . ?
C2 C1 Si1 111.2(13) . . ?
C6 C1 Si1 110.6(14) . . ?
C6 C1 C2 112.1(16) . . ?
C3 C2 C1 109.5(17) . . ?
C4 C3 C2 115(2) . . ?
C3 C4 C5 109.2(19) . . ?
C6 C5 C4 110.5(18) . . ?
C1 C6 C5 109.1(19) . . ?
C8 C7 Si2 112.7(16) . . ?
C8 C7 C12 111.1(19) . . ?
C12 C7 Si2 107.8(14) . . ?
C7 C8 C9 108(2) . . ?
C10 C9 C8 108(2) . . ?
C9 C10 C11 107(3) . . ?
C10 C11 C12 107(2) . . ?
C7 C12 C11 108(2) . . ?
C14 C13 Si3 113.9(17) . . ?
C14 C13 C18 111(2) . . ?
C18 C13 Si3 111.0(16) . . ?
C15 C14 C13 115(2) . . ?
C14 C15 C16 108(2) . . ?
C17 C16 C15 111(2) . . ?
C16 C17 C18 112(2) . . ?
C13 C18 C17 108(2) . . ?
C20 C19 Si4 111.8(16) . . ?
C20 C19 C24 107.5(18) . . ?
C24 C19 Si4 111.7(14) . . ?
C19 C20 C21 113(2) . . ?
C22 C21 C20 111(2) . . ?
C21 C22 C23 112(2) . . ?
C22 C23 C24 110(2) . . ?
C23 C24 C19 113(2) . . ?
C26 C25 Si5 114.6(18) . . ?
C30 C25 Si5 114.8(17) . . ?
C30 C25 C26 107(2) . . ?
C27 C26 C25 112(2) . . ?
C26 C27 C28 115(2) . . ?
C29 C28 C27 106(2) . . ?
C30 C29 C28 115(3) . . ?
C29 C30 C25 115(2) . . ?
C35 C34 Si7 112.3(13) . . ?
C39 C34 Si7 114.4(14) . . ?
C39 C34 C35 110.7(17) . . ?
C36 C35 C34 112.6(17) . . ?
C35 C36 C37 109.8(18) . . ?
C36 C37 C38 111.0(18) . . ?
C39 C38 C37 109.6(18) . . ?
C34 C39 C38 113.4(17) . . ?
C41 C40 Si8 117.9(17) . . ?
C41 C40 C45 110(2) . . ?
C45 C40 Si8 115.1(16) . . ?
C40 C41 C42 110(2) . . ?
C41 C42 C43 112(2) . . ?
C44 C43 C42 111(2) . . ?
C43 C44 C45 110(3) . . ?
C44 C45 C40 117(2) . . ?
C47 C46 O13 106.1(19) . . ?
C48 C47 C46 107(2) . . ?
C47 C48 C49 107(2) . . ?
O13 C49 C48 105.1(19) . . ?
Si9 Yb2 Yb2 67.30(10) . 3_766 ?
Si9 Yb2 Si16 57.85(13) . . ?
Si16 Yb2 Yb2 123.61(10) . 3_766 ?
O14 Yb2 Yb2 39.6(3) 3_766 3_766 ?
O14 Yb2 Yb2 37.9(3) . 3_766 ?
O14 Yb2 Si9 29.4(3) . . ?
O14 Yb2 Si9 106.9(3) 3_766 . ?
O14 Yb2 Si16 160.2(3) 3_766 . ?
O14 Yb2 Si16 86.6(3) . . ?
O14 Yb2 O14 77.5(5) 3_766 . ?
O14 Yb2 O16 135.1(4) 3_766 . ?
O14 Yb2 O16 59.9(4) . . ?
O14 Yb2 O24 114.3(4) . . ?
O14 Yb2 O24 166.3(4) 3_766 . ?
O14 Yb2 O26 91.1(5) 3_766 . ?
O14 Yb2 O26 117.5(5) . . ?
O16 Yb2 Yb2 96.8(3) . 3_766 ?
O16 Yb2 Si9 31.9(3) . . ?
O16 Yb2 Si16 26.8(3) . . ?
O16 Yb2 O24 54.8(4) . . ?
O24 Yb2 Yb2 151.6(3) . 3_766 ?
O24 Yb2 Si9 85.0(3) . . ?
O24 Yb2 Si16 28.0(3) . . ?
O25 Yb2 Yb2 110.9(3) . 3_766 ?
O25 Yb2 Si9 96.1(4) . . ?
O25 Yb2 Si16 87.8(4) . . ?
O25 Yb2 O14 107.5(5) . 3_766 ?
O25 Yb2 O14 104.9(5) . . ?
O25 Yb2 O16 96.9(5) . . ?
O25 Yb2 O24 77.2(4) . . ?
O25 Yb2 O26 136.6(5) . . ?
O26 Yb2 Yb2 108.2(4) . 3_766 ?
O26 Yb2 Si9 115.9(4) . . ?
O26 Yb2 Si16 85.8(4) . . ?
O26 Yb2 O16 96.3(5) . . ?
O26 Yb2 O24 77.4(4) . . ?
O14 Si9 Yb2 47.0(4) . . ?
O14 Si9 O15 114.6(8) . . ?
O14 Si9 O16 101.1(7) . . ?
O14 Si9 C50 117.4(8) . . ?
O15 Si9 Yb2 111.3(6) . . ?
O15 Si9 O16 108.4(7) . . ?
O15 Si9 C50 105.4(8) . . ?
O16 Si9 Yb2 57.0(5) . . ?
O16 Si9 C50 109.6(8) . . ?
C50 Si9 Yb2 143.3(6) . . ?
O15 Si10 O18 107.7(8) . . ?
O15 Si10 C56 109.9(10) . . ?
O17 Si10 O15 110.0(8) . . ?
O17 Si10 O18 111.4(8) . . ?
O17 Si10 C56 106.5(9) . . ?
O18 Si10 C56 111.4(10) . . ?
O18 Si11 O19 108.9(7) . . ?
O18 Si11 C62 110.0(9) . . ?
O19 Si11 C62 107.6(8) . . ?
O20 Si11 O18 109.5(8) . . ?
O20 Si11 O19 108.4(7) . . ?
O20 Si11 C62 112.4(9) . . ?
O20 Si12 C68 106.6(9) . . ?
O21 Si12 O20 110.1(8) . . ?
O21 Si12 O22 109.5(7) . . ?
O21 Si12 C68 113.4(9) . . ?
O22 Si12 O20 107.2(7) . . ?
O22 Si12 C68 109.8(9) . . ?
O22 Si13 O23 110.4(8) . . ?
O22 Si13 O24 112.4(7) . . ?
O22 Si13 C74 108.2(8) . . ?
O23 Si13 O24 104.5(7) . . ?
O23 Si13 C74 111.4(8) . . ?
O24 Si13 C74 109.9(8) . . ?
O23 Si14 C80 108.2(10) . . ?
O23 Si14 C81 104.9(11) . . ?
O23 Si14 C82 108.6(10) . . ?
C80 Si14 C81 110.0(13) . . ?
C82 Si14 C80 113.0(14) . . ?
C82 Si14 C81 111.8(16) . . ?
O17 Si15 C83 106.3(8) . . ?
O21 Si15 O17 104.7(8) . . ?
O21 Si15 C83 109.4(9) . . ?
O25 Si15 O17 111.2(8) . . ?
O25 Si15 O21 112.6(7) . . ?
O25 Si15 C83 112.2(9) . . ?
O16 Si16 Yb2 46.9(5) . . ?
O16 Si16 O24 104.0(7) . . ?
O16 Si16 C89 108(2) . . ?
O16 Si16 C95 111(3) . . ?
O19 Si16 Yb2 125.7(5) . . ?
O19 Si16 O16 110.3(7) . . ?
O19 Si16 O24 109.6(7) . . ?
O19 Si16 C89 113.4(13) . . ?
O19 Si16 C95 111(2) . . ?
O24 Si16 Yb2 57.2(5) . . ?
O24 Si16 C89 111.0(19) . . ?
O24 Si16 C95 110(4) . . ?
C89 Si16 Yb2 120.4(14) . . ?
C95 Si16 Yb2 123(2) . . ?
Yb2 O14 Yb2 102.5(5) 3_766 . ?
Si9 O14 Yb2 103.5(6) . . ?
Si9 O14 Yb2 153.9(7) . 3_766 ?
Si10 O15 Si9 147.3(10) . . ?
Si9 O16 Yb2 91.2(6) . . ?
Si16 O16 Yb2 106.3(6) . . ?
Si16 O16 Si9 154.6(9) . . ?
Si10 O17 Si15 156.1(9) . . ?
Si11 O18 Si10 141.1(10) . . ?
Si16 O19 Si11 152.0(9) . . ?
Si11 O20 Si12 151.3(10) . . ?
Si15 O21 Si12 138.4(9) . . ?
Si13 O22 Si12 151.2(10) . . ?
Si13 O23 Si14 147.0(9) . . ?
Si13 O24 Yb2 118.1(6) . . ?
Si16 O24 Yb2 94.8(6) . . ?
Si16 O24 Si13 142.9(9) . . ?
Si15 O25 Yb2 150.0(8) . . ?
C101 O26 Yb2 141.0(15) . . ?
C101 O26 C104 106.2(19) . . ?
C104 O26 Yb2 111.6(14) . . ?
C51 C50 Si9 114.4(13) . . ?
C55 C50 Si9 112.1(14) . . ?
C55 C50 C51 112.2(16) . . ?
C52 C51 C50 110.8(17) . . ?
C51 C52 C53 113(2) . . ?
C54 C53 C52 111.0(19) . . ?
C53 C54 C55 112.9(19) . . ?
C54 C55 C50 110.9(19) . . ?
C57 C56 Si10 113.5(18) . . ?
C57 C56 C61 109(2) . . ?
C61 C56 Si10 115.1(16) . . ?
C56 C57 C58 107(2) . . ?
C59 C58 C57 109(2) . . ?
C58 C59 C60 113(3) . . ?
C59 C60 C61 105(2) . . ?
C56 C61 C60 111(2) . . ?
C63 C62 Si11 110.5(15) . . ?
C67 C62 Si11 110.6(14) . . ?
C67 C62 C63 107.9(19) . . ?
C64 C63 C62 111(2) . . ?
C65 C64 C63 109(2) . . ?
C64 C65 C66 114(2) . . ?
C67 C66 C65 110(2) . . ?
C66 C67 C62 110.9(19) . . ?
C69 C68 Si12 114.8(15) . . ?
C69 C68 C73 110.9(19) . . ?
C73 C68 Si12 112.5(15) . . ?
C70 C69 C68 114(2) . . ?
C69 C70 C71 110.5(19) . . ?
C70 C71 C72 110.8(19) . . ?
C73 C72 C71 109(2) . . ?
C72 C73 C68 113.7(19) . . ?
C75 C74 Si13 112.1(13) . . ?
C79 C74 Si13 113.7(13) . . ?
C79 C74 C75 107.4(17) . . ?
C76 C75 C74 114.0(18) . . ?
C75 C76 C77 111.0(19) . . ?
C78 C77 C76 109.8(19) . . ?
C77 C78 C79 112(2) . . ?
C78 C79 C74 111.8(17) . . ?
C84 C83 Si15 114.2(15) . . ?
C84 C83 C88 108.1(19) . . ?
C88 C83 Si15 111.5(14) . . ?
C83 C84 C85 110.3(19) . . ?
C86 C85 C84 107(2) . . ?
C87 C86 C85 115(2) . . ?
C86 C87 C88 108(2) . . ?
C83 C88 C87 112.2(18) . . ?
C90 C89 Si16 118(2) . . ?
C94 C89 Si16 121(2) . . ?
C94 C89 C90 120(3) . . ?
C89 C90 C91 115(3) . . ?
C92 C91 C90 120(3) . . ?
C91 C92 C93 116(4) . . ?
C92 C93 C94 111(3) . . ?
C89 C94 C93 121(3) . . ?
C96 C95 Si16 131(4) . . ?
C96 C95 C100 115(4) . . ?
C100 C95 Si16 114(3) . . ?
C95 C96 C97 108(5) . . ?
C96 C97 C98 124(6) . . ?
C99 C98 C97 110(6) . . ?
C100 C99 C98 108(6) . . ?
C95 C100 C99 132(5) . . ?
O26 C101 C102 106(2) . . ?
C101 C102 C103 108(2) . . ?
C104 C103 C102 102(3) . . ?
C103 C104 O26 110(2) . . ?
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 Yb1 3.6253(19) 3_676 ?
Yb1 Si1 3.152(6) . ?
Yb1 O1 2.280(13) 3_676 ?
Yb1 O1 2.397(13) . ?
Yb1 O3 2.621(13) . ?
Yb1 O12 2.193(12) . ?
Yb1 O13 2.423(13) . ?
Si1 O1 1.618(14) . ?
Si1 O2 1.650(13) . ?
Si1 O3 1.699(14) . ?
Si1 C1 1.89(2) . ?
Si2 O2 1.628(13) . ?
Si2 O4 1.578(15) . ?
Si2 O5 1.639(14) . ?
Si2 C7 1.90(2) . ?
Si3 O5 1.618(14) . ?
Si3 O6 1.642(14) . ?
Si3 O7 1.630(15) . ?
Si3 C13 1.84(2) . ?
Si4 O7 1.616(15) . ?
Si4 O8 1.637(14) . ?
Si4 O9 1.596(15) . ?
Si4 C19 1.85(2) . ?
Si5 O8 1.640(14) . ?
Si5 O10 1.611(15) . ?
Si5 O11 1.652(15) . ?
Si5 C25 1.84(2) . ?
Si6 O11 1.630(16) . ?
Si6 C31 1.89(2) . ?
Si6 C32 1.85(2) . ?
Si6 C33 1.91(2) . ?
Si7 O4 1.672(14) . ?
Si7 O9 1.665(15) . ?
Si7 O12 1.578(13) . ?
Si7 C34 1.86(2) . ?
Si8 O3 1.611(14) . ?
Si8 O6 1.639(14) . ?
Si8 O10 1.640(15) . ?
Si8 C40 1.83(2) . ?
O13 C46 1.47(3) . ?
O13 C49 1.46(3) . ?
C1 C2 1.56(3) . ?
C1 C6 1.55(3) . ?
C2 C3 1.50(3) . ?
C3 C4 1.50(3) . ?
C4 C5 1.57(3) . ?
C5 C6 1.57(3) . ?
C7 C8 1.44(3) . ?
C7 C12 1.54(3) . ?
C8 C9 1.56(3) . ?
C9 C10 1.48(4) . ?
C10 C11 1.50(3) . ?
C11 C12 1.57(3) . ?
C13 C14 1.53(3) . ?
C13 C18 1.56(3) . ?
C14 C15 1.50(3) . ?
C15 C16 1.55(4) . ?
C16 C17 1.53(3) . ?
C17 C18 1.57(3) . ?
C19 C20 1.52(3) . ?
C19 C24 1.57(3) . ?
C20 C21 1.60(3) . ?
C21 C22 1.48(3) . ?
C22 C23 1.50(3) . ?
C23 C24 1.50(3) . ?
C25 C26 1.53(3) . ?
C25 C30 1.49(3) . ?
C26 C27 1.51(4) . ?
C27 C28 1.57(4) . ?
C28 C29 1.48(4) . ?
C29 C30 1.48(3) . ?
C34 C35 1.54(3) . ?
C34 C39 1.51(3) . ?
C35 C36 1.52(3) . ?
C36 C37 1.53(3) . ?
C37 C38 1.54(3) . ?
C38 C39 1.53(3) . ?
C40 C41 1.51(3) . ?
C40 C45 1.52(3) . ?
C41 C42 1.53(3) . ?
C42 C43 1.55(4) . ?
C43 C44 1.47(4) . ?
C44 C45 1.49(3) . ?
C46 C47 1.45(3) . ?
C47 C48 1.42(3) . ?
C48 C49 1.51(3) . ?
Yb2 Yb2 3.6470(18) 3_766 ?
Yb2 Si9 3.162(6) . ?
Yb2 Si16 3.487(5) . ?
Yb2 O14 2.380(12) . ?
Yb2 O14 2.294(12) 3_766 ?
Yb2 O16 2.651(14) . ?
Yb2 O24 2.941(12) . ?
Yb2 O25 2.193(13) . ?
Yb2 O26 2.445(14) . ?
Si9 O14 1.597(13) . ?
Si9 O15 1.642(14) . ?
Si9 O16 1.670(13) . ?
Si9 C50 1.91(2) . ?
Si10 O15 1.624(15) . ?
Si10 O17 1.622(15) . ?
Si10 O18 1.640(15) . ?
Si10 C56 1.87(2) . ?
Si11 O18 1.615(14) . ?
Si11 O19 1.645(13) . ?
Si11 O20 1.583(15) . ?
Si11 C62 1.88(2) . ?
Si12 O20 1.665(15) . ?
Si12 O21 1.631(14) . ?
Si12 O22 1.654(14) . ?
Si12 C68 1.88(2) . ?
Si13 O22 1.597(14) . ?
Si13 O23 1.617(14) . ?
Si13 O24 1.650(14) . ?
Si13 C74 1.854(18) . ?
Si14 O23 1.654(15) . ?
Si14 C80 1.84(2) . ?
Si14 C81 1.92(3) . ?
Si14 C82 1.81(3) . ?
Si15 O17 1.650(15) . ?
Si15 O21 1.631(15) . ?
Si15 O25 1.584(14) . ?
Si15 C83 1.87(2) . ?
Si16 O16 1.639(13) . ?
Si16 O19 1.593(14) . ?
Si16 O24 1.640(14) . ?
Si16 C89 1.86(2) . ?
Si16 C95 1.85(3) . ?
O26 C101 1.40(3) . ?
O26 C104 1.47(3) . ?
C50 C51 1.52(3) . ?
C50 C55 1.50(3) . ?
C51 C52 1.47(3) . ?
C52 C53 1.53(3) . ?
C53 C54 1.48(3) . ?
C54 C55 1.49(3) . ?
C56 C57 1.49(3) . ?
C56 C61 1.50(3) . ?
C57 C58 1.63(4) . ?
C58 C59 1.36(3) . ?
C59 C60 1.54(4) . ?
C60 C61 1.58(4) . ?
C62 C63 1.58(3) . ?
C62 C67 1.51(3) . ?
C63 C64 1.50(3) . ?
C64 C65 1.50(4) . ?
C65 C66 1.53(4) . ?
C66 C67 1.47(3) . ?
C68 C69 1.51(3) . ?
C68 C73 1.53(3) . ?
C69 C70 1.49(3) . ?
C70 C71 1.55(3) . ?
C71 C72 1.57(3) . ?
C72 C73 1.52(3) . ?
C74 C75 1.55(3) . ?
C74 C79 1.54(3) . ?
C75 C76 1.49(3) . ?
C76 C77 1.58(3) . ?
C77 C78 1.52(3) . ?
C78 C79 1.53(3) . ?
C83 C84 1.52(3) . ?
C83 C88 1.53(3) . ?
C84 C85 1.62(3) . ?
C85 C86 1.49(3) . ?
C86 C87 1.48(3) . ?
C87 C88 1.56(3) . ?
C89 C90 1.487(18) . ?
C89 C94 1.486(19) . ?
C90 C91 1.491(18) . ?
C91 C92 1.489(19) . ?
C92 C93 1.491(19) . ?
C93 C94 1.492(19) . ?
C95 C96 1.48(2) . ?
C95 C100 1.482(19) . ?
C96 C97 1.49(2) . ?
C97 C98 1.49(2) . ?
C98 C99 1.48(2) . ?
C99 C100 1.484(19) . ?
C101 C102 1.45(4) . ?
C102 C103 1.56(4) . ?
C103 C104 1.36(4) . ?
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 Si1 O1 Yb1 178(2) . . . 3_676 ?
Yb1 Si1 O2 Si2 45.5(15) . . . . ?
Yb1 Si1 O3 Si8 -168(2) . . . . ?
Yb1 Si1 C1 C2 0(2) . . . . ?
Yb1 Si1 C1 C6 -125.6(12) . . . . ?
Yb1 O13 C46 C47 171.3(18) . . . . ?
Yb1 O13 C49 C48 170.5(18) . . . . ?
Si1 C1 C2 C3 -179.2(16) . . . . ?
Si1 C1 C6 C5 -179.7(13) . . . . ?
Si2 C7 C8 C9 179.7(18) . . . . ?
Si2 C7 C12 C11 178.0(18) . . . . ?
Si3 C13 C14 C15 179(2) . . . . ?
Si3 C13 C18 C17 179.7(18) . . . . ?
Si4 C19 C20 C21 173.6(18) . . . . ?
Si4 C19 C24 C23 -178.4(18) . . . . ?
Si5 C25 C26 C27 178(2) . . . . ?
Si5 C25 C30 C29 -176(2) . . . . ?
Si7 C34 C35 C36 -177.4(14) . . . . ?
Si7 C34 C39 C38 178.9(15) . . . . ?
Si8 C40 C41 C42 -173.0(18) . . . . ?
Si8 C40 C45 C44 171(2) . . . . ?
O1 Si1 O2 Si2 97.7(15) . . . . ?
O1 Si1 O3 Yb1 -14.4(6) . . . . ?
O1 Si1 O3 Si8 177.7(17) . . . . ?
O1 Si1 C1 C2 -54.1(16) . . . . ?
O1 Si1 C1 C6 -179.3(12) . . . . ?
O2 Si1 O1 Yb1 78(2) . . . 3_676 ?
O2 Si1 O1 Yb1 -100.8(7) . . . . ?
O2 Si1 O3 Yb1 104.3(6) . . . . ?
O2 Si1 O3 Si8 -63.6(19) . . . . ?
O2 Si1 C1 C2 -178.7(13) . . . . ?
O2 Si1 C1 C6 56.0(15) . . . . ?
O2 Si2 O4 Si7 71(2) . . . . ?
O2 Si2 O5 Si3 -81.1(19) . . . . ?
O3 Si1 O1 Yb1 -165.6(18) . . . 3_676 ?
O3 Si1 O1 Yb1 16.1(7) . . . . ?
O3 Si1 O2 Si2 -14.9(17) . . . . ?
O3 Si1 C1 C2 62.1(15) . . . . ?
O3 Si1 C1 C6 -63.2(14) . . . . ?
O3 Si8 O6 Si3 43.9(18) . . . . ?
O3 Si8 O10 Si5 -134.5(18) . . . . ?
O3 Si8 C40 C41 163.4(19) . . . . ?
O3 Si8 C40 C45 -65(2) . . . . ?
O4 Si2 O2 Si1 -63.5(16) . . . . ?
O4 Si2 O5 Si3 41(2) . . . . ?
O4 Si7 O9 Si4 -70.6(19) . . . . ?
O4 Si7 O12 Yb1 14(2) . . . . ?
O4 Si7 C34 C35 -163.9(13) . . . . ?
O4 Si7 C34 C39 -36.6(17) . . . . ?
O5 Si2 O2 Si1 58.7(16) . . . . ?
O5 Si2 O4 Si7 -50(2) . . . . ?
O5 Si3 O6 Si8 -51.0(17) . . . . ?
O5 Si3 O7 Si4 66.7(17) . . . . ?
O5 Si3 C13 C14 60(2) . . . . ?
O5 Si3 C13 C18 -66(2) . . . . ?
O6 Si3 O5 Si2 63(2) . . . . ?
O6 Si3 O7 Si4 -52.8(17) . . . . ?
O6 Si3 C13 C14 179.9(19) . . . . ?
O6 Si3 C13 C18 54(2) . . . . ?
O6 Si8 O3 Yb1 -125.1(7) . . . . ?
O6 Si8 O3 Si1 41(2) . . . . ?
O6 Si8 O10 Si5 -14(2) . . . . ?
O6 Si8 C40 C41 38(2) . . . . ?
O6 Si8 C40 C45 169.7(19) . . . . ?
O7 Si3 O5 Si2 -57(2) . . . . ?
O7 Si3 O6 Si8 68.7(17) . . . . ?
O7 Si3 C13 C14 -60(2) . . . . ?
O7 Si3 C13 C18 174.6(17) . . . . ?
O7 Si4 O8 Si5 -60(2) . . . . ?
O7 Si4 O9 Si7 58.2(19) . . . . ?
O7 Si4 C19 C20 -46.7(17) . . . . ?
O7 Si4 C19 C24 73.9(18) . . . . ?
O8 Si4 O7 Si3 65.4(17) . . . . ?
O8 Si4 O9 Si7 -62(2) . . . . ?
O8 Si4 C19 C20 71.3(17) . . . . ?
O8 Si4 C19 C24 -168.2(15) . . . . ?
O8 Si5 O10 Si8 44(2) . . . . ?
O8 Si5 O11 Si6 -23.1(19) . . . . ?
O8 Si5 C25 C26 71(2) . . . . ?
O8 Si5 C25 C30 -53(2) . . . . ?
O9 Si4 O7 Si3 -56.1(17) . . . . ?
O9 Si4 O8 Si5 62(2) . . . . ?
O9 Si4 C19 C20 -167.5(15) . . . . ?
O9 Si4 C19 C24 -47.0(18) . . . . ?
O9 Si7 O4 Si2 68(2) . . . . ?
O9 Si7 O12 Yb1 -104.9(18) . . . . ?
O9 Si7 C34 C35 -52.1(15) . . . . ?
O9 Si7 C34 C39 75.2(16) . . . . ?
O10 Si5 O8 Si4 16(2) . . . . ?
O10 Si5 O11 Si6 -142.3(16) . . . . ?
O10 Si5 C25 C26 -167.1(19) . . . . ?
O10 Si5 C25 C30 68(2) . . . . ?
O10 Si8 O3 Yb1 -7.3(8) . . . . ?
O10 Si8 O3 Si1 159.2(17) . . . . ?
O10 Si8 O6 Si3 -68.8(17) . . . . ?
O10 Si8 C40 C41 -84(2) . . . . ?
O10 Si8 C40 C45 48(2) . . . . ?
O11 Si5 O8 Si4 -100.3(19) . . . . ?
O11 Si5 O10 Si8 162.6(17) . . . . ?
O11 Si5 C25 C26 -50(2) . . . . ?
O11 Si5 C25 C30 -174.4(19) . . . . ?
O12 Si7 O4 Si2 -53(2) . . . . ?
O12 Si7 O9 Si4 52(2) . . . . ?
O12 Si7 C34 C35 70.0(16) . . . . ?
O12 Si7 C34 C39 -162.7(14) . . . . ?
O13 C46 C47 C48 26(3) . . . . ?
C1 Si1 O1 Yb1 -44(2) . . . 3_676 ?
C1 Si1 O1 Yb1 137.3(7) . . . . ?
C1 Si1 O2 Si2 -135.6(14) . . . . ?
C1 Si1 O3 Yb1 -138.1(7) . . . . ?
C1 Si1 O3 Si8 54(2) . . . . ?
C1 C2 C3 C4 57(3) . . . . ?
C2 C1 C6 C5 56(2) . . . . ?
C2 C3 C4 C5 -58(3) . . . . ?
C3 C4 C5 C6 57(3) . . . . ?
C4 C5 C6 C1 -56(3) . . . . ?
C6 C1 C2 C3 -55(2) . . . . ?
C7 Si2 O2 Si1 176.2(14) . . . . ?
C7 Si2 O4 Si7 -170.3(18) . . . . ?
C7 Si2 O5 Si3 162.1(18) . . . . ?
C7 C8 C9 C10 -64(3) . . . . ?
C8 C7 C12 C11 -58(3) . . . . ?
C8 C9 C10 C11 68(3) . . . . ?
C9 C10 C11 C12 -66(3) . . . . ?
C10 C11 C12 C7 60(3) . . . . ?
C12 C7 C8 C9 59(3) . . . . ?
C13 Si3 O5 Si2 -176.1(18) . . . . ?
C13 Si3 O6 Si8 -171.7(16) . . . . ?
C13 Si3 O7 Si4 -173.5(16) . . . . ?
C13 C14 C15 C16 56(4) . . . . ?
C14 C13 C18 C17 52(3) . . . . ?
C14 C15 C16 C17 -58(4) . . . . ?
C15 C16 C17 C18 61(3) . . . . ?
C16 C17 C18 C13 -57(3) . . . . ?
C18 C13 C14 C15 -55(4) . . . . ?
C19 Si4 O7 Si3 -176.3(15) . . . . ?
C19 Si4 O8 Si5 -178.2(18) . . . . ?
C19 Si4 O9 Si7 178.3(17) . . . . ?
C19 C20 C21 C22 -53(3) . . . . ?
C20 C19 C24 C23 -55(3) . . . . ?
C20 C21 C22 C23 55(3) . . . . ?
C21 C22 C23 C24 -59(3) . . . . ?
C22 C23 C24 C19 60(3) . . . . ?
C24 C19 C20 C21 51(3) . . . . ?
C25 Si5 O8 Si4 137.0(19) . . . . ?
C25 Si5 O10 Si8 -77(2) . . . . ?
C25 Si5 O11 Si6 98.4(19) . . . . ?
C25 C26 C27 C28 56(4) . . . . ?
C26 C25 C30 C29 56(3) . . . . ?
C26 C27 C28 C29 -52(4) . . . . ?
C27 C28 C29 C30 52(4) . . . . ?
C28 C29 C30 C25 -59(4) . . . . ?
C30 C25 C26 C27 -54(3) . . . . ?
C31 Si6 O11 Si5 -112.4(18) . . . . ?
C32 Si6 O11 Si5 129.8(17) . . . . ?
C33 Si6 O11 Si5 7(2) . . . . ?
C34 Si7 O4 Si2 179.3(18) . . . . ?
C34 Si7 O9 Si4 177.2(17) . . . . ?
C34 Si7 O12 Yb1 136.3(17) . . . . ?
C34 C35 C36 C37 -56(2) . . . . ?
C35 C34 C39 C38 -53(2) . . . . ?
C35 C36 C37 C38 58(2) . . . . ?
C36 C37 C38 C39 -57(2) . . . . ?
C37 C38 C39 C34 55(2) . . . . ?
C39 C34 C35 C36 53(2) . . . . ?
C40 Si8 O3 Yb1 112.0(9) . . . . ?
C40 Si8 O3 Si1 -81.5(19) . . . . ?
C40 Si8 O6 Si3 168.0(15) . . . . ?
C40 Si8 O10 Si5 106.9(19) . . . . ?
C40 C41 C42 C43 -57(3) . . . . ?
C41 C40 C45 C44 -53(4) . . . . ?
C41 C42 C43 C44 57(3) . . . . ?
C42 C43 C44 C45 -53(3) . . . . ?
C43 C44 C45 C40 53(4) . . . . ?
C45 C40 C41 C42 53(3) . . . . ?
C46 O13 C49 C48 4(3) . . . . ?
C46 C47 C48 C49 -24(4) . . . . ?
C47 C48 C49 O13 12(3) . . . . ?
C49 O13 C46 C47 -18(3) . . . . ?
Yb2 Si9 O14 Yb2 178(2) . . . 3_766 ?
Yb2 Si9 O15 Si10 -30(2) . . . . ?
Yb2 Si9 O16 Si16 134(2) . . . . ?
Yb2 Si16 O16 Si9 -132(3) . . . . ?
Yb2 Si16 O19 Si11 -6(2) . . . . ?
Yb2 Si16 O24 Si13 153.7(16) . . . . ?
Yb2 Si16 C89 C90 22(7) . . . . ?
Yb2 Si16 C89 C94 -148(5) . . . . ?
Yb2 Si16 C95 C96 152(9) . . . . ?
Yb2 Si16 C95 C100 -20(10) . . . . ?
Yb2 O26 C101 C102 176(2) . . . . ?
Yb2 O26 C104 C103 -160(3) . . . . ?
Si9 C50 C51 C52 -177.3(14) . . . . ?
Si9 C50 C55 C54 175.2(15) . . . . ?
Si10 C56 C57 C58 170.7(18) . . . . ?
Si10 C56 C61 C60 -169.4(19) . . . . ?
Si11 C62 C63 C64 179.9(18) . . . . ?
Si11 C62 C67 C66 -179.4(17) . . . . ?
Si12 C68 C69 C70 76(2) . . . . ?
Si12 C68 C73 C72 -77(2) . . . . ?
Si13 C74 C75 C76 177.3(16) . . . . ?
Si13 C74 C79 C78 -179.2(15) . . . . ?
Si15 C83 C84 C85 -176.3(18) . . . . ?
Si15 C83 C88 C87 173.8(17) . . . . ?
Si16 C89 C90 C91 178(5) . . . . ?
Si16 C89 C94 C93 -170(5) . . . . ?
Si16 C95 C96 C97 169(8) . . . . ?
Si16 C95 C100 C99 -175(8) . . . . ?
O14 Si9 O15 Si10 -80.8(19) . . . . ?
O14 Si9 O16 Yb2 17.0(7) . . . . ?
O14 Si9 O16 Si16 151(2) . . . . ?
O15 Si9 O14 Yb2 96.9(7) . . . . ?
O15 Si9 O14 Yb2 -84.7(19) . . . 3_766 ?
O15 Si9 O16 Yb2 -103.9(7) . . . . ?
O15 Si9 O16 Si16 30(2) . . . . ?
O15 Si10 O17 Si15 -71(3) . . . . ?
O15 Si10 O18 Si11 78.4(16) . . . . ?
O15 Si10 C56 C57 179.7(19) . . . . ?
O15 Si10 C56 C61 53(2) . . . . ?
O16 Si9 O14 Yb2 -19.5(8) . . . . ?
O16 Si9 O14 Yb2 158.9(17) . . . 3_766 ?
O16 Si9 O15 Si10 31(2) . . . . ?
O16 Si16 O19 Si11 -57(2) . . . . ?
O16 Si16 O24 Yb2 -2.6(7) . . . . ?
O16 Si16 O24 Si13 151.1(13) . . . . ?
O16 Si16 C89 C90 72(6) . . . . ?
O16 Si16 C89 C94 -98(5) . . . . ?
O16 Si16 C95 C96 -157(10) . . . . ?
O16 Si16 C95 C100 31(9) . . . . ?
O17 Si10 O15 Si9 46(2) . . . . ?
O17 Si10 O18 Si11 -42.4(17) . . . . ?
O17 Si10 C56 C57 -61(2) . . . . ?
O17 Si10 C56 C61 172.4(19) . . . . ?
O17 Si15 O21 Si12 73.7(15) . . . . ?
O17 Si15 O25 Yb2 5.7(19) . . . . ?
O17 Si15 C83 C84 46(2) . . . . ?
O17 Si15 C83 C88 169.3(15) . . . . ?
O18 Si10 O15 Si9 -75.1(19) . . . . ?
O18 Si10 O17 Si15 48(3) . . . . ?
O18 Si10 C56 C57 60(2) . . . . ?
O18 Si10 C56 C61 -66(2) . . . . ?
O18 Si11 O19 Si16 59(2) . . . . ?
O18 Si11 O20 Si12 -72(2) . . . . ?
O18 Si11 C62 C63 -171.4(14) . . . . ?
O18 Si11 C62 C67 69.2(17) . . . . ?
O19 Si11 O18 Si10 -55.8(17) . . . . ?
O19 Si11 O20 Si12 46(2) . . . . ?
O19 Si11 C62 C63 70.1(16) . . . . ?
O19 Si11 C62 C67 -49.3(17) . . . . ?
O19 Si16 O16 Yb2 120.4(7) . . . . ?
O19 Si16 O16 Si9 -11(2) . . . . ?
O19 Si16 O24 Yb2 -120.5(6) . . . . ?
O19 Si16 O24 Si13 33.2(16) . . . . ?
O19 Si16 C89 C90 -165(5) . . . . ?
O19 Si16 C89 C94 25(7) . . . . ?
O19 Si16 C95 C96 -34(12) . . . . ?
O19 Si16 C95 C100 154(7) . . . . ?
O20 Si11 O18 Si10 62.5(17) . . . . ?
O20 Si11 O19 Si16 -61(2) . . . . ?
O20 Si11 C62 C63 -49.1(17) . . . . ?
O20 Si11 C62 C67 -168.5(14) . . . . ?
O20 Si12 O21 Si15 -60.4(16) . . . . ?
O20 Si12 O22 Si13 42(2) . . . . ?
O20 Si12 C68 C69 170.7(15) . . . . ?
O20 Si12 C68 C73 -61.3(18) . . . . ?
O21 Si12 O20 Si11 58(2) . . . . ?
O21 Si12 O22 Si13 -78(2) . . . . ?
O21 Si12 C68 C69 -68.0(18) . . . . ?
O21 Si12 C68 C73 60.0(18) . . . . ?
O21 Si15 O17 Si10 -70(3) . . . . ?
O21 Si15 O25 Yb2 122.9(16) . . . . ?
O21 Si15 C83 C84 -66(2) . . . . ?
O21 Si15 C83 C88 56.8(17) . . . . ?
O22 Si12 O20 Si11 -61(2) . . . . ?
O22 Si12 O21 Si15 57.3(16) . . . . ?
O22 Si12 C68 C69 54.9(18) . . . . ?
O22 Si12 C68 C73 -177.1(15) . . . . ?
O22 Si13 O23 Si14 12.1(19) . . . . ?
O22 Si13 O24 Yb2 85.1(8) . . . . ?
O22 Si13 O24 Si16 -64.9(16) . . . . ?
O22 Si13 C74 C75 54.1(16) . . . . ?
O22 Si13 C74 C79 -68.0(16) . . . . ?
O23 Si13 O22 Si12 122.6(19) . . . . ?
O23 Si13 O24 Yb2 -34.7(9) . . . . ?
O23 Si13 O24 Si16 175.3(13) . . . . ?
O23 Si13 C74 C75 175.7(13) . . . . ?
O23 Si13 C74 C79 53.5(17) . . . . ?
O24 Si13 O22 Si12 6(2) . . . . ?
O24 Si13 O23 Si14 133.3(16) . . . . ?
O24 Si13 C74 C75 -68.9(16) . . . . ?
O24 Si13 C74 C79 168.9(14) . . . . ?
O24 Si16 O16 Yb2 3.0(8) . . . . ?
O24 Si16 O16 Si9 -129(2) . . . . ?
O24 Si16 O19 Si11 57(2) . . . . ?
O24 Si16 C89 C90 -42(6) . . . . ?
O24 Si16 C89 C94 149(5) . . . . ?
O24 Si16 C95 C96 88(11) . . . . ?
O24 Si16 C95 C100 -84(8) . . . . ?
O25 Si15 O17 Si10 52(3) . . . . ?
O25 Si15 O21 Si12 -47.2(17) . . . . ?
O25 Si15 C83 C84 168.1(17) . . . . ?
O25 Si15 C83 C88 -68.9(17) . . . . ?
O26 C101 C102 C103 4(4) . . . . ?
C50 Si9 O14 Yb2 40(2) . . . 3_766 ?
C50 Si9 O14 Yb2 -138.7(7) . . . . ?
C50 Si9 O15 Si10 148.6(18) . . . . ?
C50 Si9 O16 Yb2 141.6(7) . . . . ?
C50 Si9 O16 Si16 -84(2) . . . . ?
C50 C51 C52 C53 -52(2) . . . . ?
C51 C50 C55 C54 -54(2) . . . . ?
C51 C52 C53 C54 53(3) . . . . ?
C52 C53 C54 C55 -53(3) . . . . ?
C53 C54 C55 C50 55(3) . . . . ?
C55 C50 C51 C52 54(2) . . . . ?
C56 Si10 O15 Si9 163.4(18) . . . . ?
C56 Si10 O17 Si15 170(3) . . . . ?
C56 Si10 O18 Si11 -161.1(15) . . . . ?
C56 C57 C58 C59 63(3) . . . . ?
C57 C56 C61 C60 62(3) . . . . ?
C57 C58 C59 C60 -65(4) . . . . ?
C58 C59 C60 C61 62(3) . . . . ?
C59 C60 C61 C56 -58(3) . . . . ?
C61 C56 C57 C58 -60(3) . . . . ?
C62 Si11 O18 Si10 -173.6(14) . . . . ?
C62 Si11 O19 Si16 177.7(19) . . . . ?
C62 Si11 O20 Si12 165.2(18) . . . . ?
C62 C63 C64 C65 56(3) . . . . ?
C63 C62 C67 C66 60(2) . . . . ?
C63 C64 C65 C66 -54(3) . . . . ?
C64 C65 C66 C67 56(3) . . . . ?
C65 C66 C67 C62 -58(3) . . . . ?
C67 C62 C63 C64 -59(3) . . . . ?
C68 Si12 O20 Si11 -178.6(19) . . . . ?
C68 Si12 O21 Si15 -179.7(13) . . . . ?
C68 Si12 O22 Si13 156.9(19) . . . . ?
C68 C69 C70 C71 55(3) . . . . ?
C69 C68 C73 C72 53(3) . . . . ?
C69 C70 C71 C72 -56(3) . . . . ?
C70 C71 C72 C73 56(3) . . . . ?
C71 C72 C73 C68 -54(3) . . . . ?
C73 C68 C69 C70 -53(3) . . . . ?
C74 Si13 O22 Si12 -115.3(19) . . . . ?
C74 Si13 O23 Si14 -108.1(17) . . . . ?
C74 Si13 O24 Yb2 -154.4(8) . . . . ?
C74 Si13 O24 Si16 55.6(16) . . . . ?
C74 C75 C76 C77 56(3) . . . . ?
C75 C74 C79 C78 56(2) . . . . ?
C75 C76 C77 C78 -53(3) . . . . ?
C76 C77 C78 C79 54(3) . . . . ?
C77 C78 C79 C74 -58(3) . . . . ?
C79 C74 C75 C76 -57(2) . . . . ?
C80 Si14 O23 Si13 -115.9(18) . . . . ?
C81 Si14 O23 Si13 126.8(18) . . . . ?
C82 Si14 O23 Si13 7(2) . . . . ?
C83 Si15 O17 Si10 174(3) . . . . ?
C83 Si15 O21 Si12 -172.7(14) . . . . ?
C83 Si15 O25 Yb2 -113.2(17) . . . . ?
C83 C84 C85 C86 -57(3) . . . . ?
C84 C83 C88 C87 -60(3) . . . . ?
C84 C85 C86 C87 58(3) . . . . ?
C85 C86 C87 C88 -58(3) . . . . ?
C86 C87 C88 C83 57(3) . . . . ?
C88 C83 C84 C85 59(3) . . . . ?
C89 Si16 O16 Yb2 -115.0(14) . . . . ?
C89 Si16 O16 Si9 113(3) . . . . ?
C89 Si16 O19 Si11 -178(3) . . . . ?
C89 Si16 O24 Yb2 113(2) . . . . ?
C89 Si16 O24 Si13 -93(3) . . . . ?
C89 C90 C91 C92 22(8) . . . . ?
C90 C89 C94 C93 21(9) . . . . ?
C90 C91 C92 C93 -40(8) . . . . ?
C91 C92 C93 C94 45(7) . . . . ?
C92 C93 C94 C89 -36(8) . . . . ?
C94 C89 C90 C91 -12(9) . . . . ?
C95 Si16 O16 Yb2 -116(4) . . . . ?
C95 Si16 O16 Si9 113(4) . . . . ?
C95 Si16 O19 Si11 180(4) . . . . ?
C95 Si16 O24 Yb2 116(2) . . . . ?
C95 Si16 O24 Si13 -90(3) . . . . ?
C95 C96 C97 C98 47(12) . . . . ?
C96 C95 C100 C99 12(17) . . . . ?
C96 C97 C98 C99 -59(11) . . . . ?
C97 C98 C99 C100 38(10) . . . . ?
C98 C99 C100 C95 -21(14) . . . . ?
C100 C95 C96 C97 -19(12) . . . . ?
C101 O26 C104 C103 30(4) . . . . ?
C101 C102 C103 C104 13(4) . . . . ?
C102 C103 C104 O26 -25(4) . . . . ?
C104 O26 C101 C102 -19(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.089 0.132 0.135 20.8 0.0 ?
2 0.089 0.368 0.635 20.8 0.0 ?
3 -0.089 0.632 0.365 20.8 0.5 ?
4 -0.089 0.868 0.865 20.8 0.5 ?
5 0.433 0.677 0.280 218.2 82.8 '2.1 THF'
6 0.433 0.823 0.780 218.2 82.8 '2.1 THF'
7 0.567 0.177 0.220 218.2 81.8 '2.1 THF'
8 0.567 0.323 0.720 218.2 81.8 '2.1 THF'
9 0.500 0.056 0.813 7.9 1.8 ?
10 0.500 0.444 0.312 7.9 1.8 ?
11 0.500 0.556 0.688 7.9 1.8 ?
12 0.500 0.944 0.188 7.9 1.8 ?
