#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705873.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_7705873
loop_
_publ_author_name
'Shankar, Ravi'
'Mahavar, Nidhi'
_publ_section_title
;
 A catalytic study of water dispersed gold nanoparticles for the
 hydrolytic oxidation of diorganosilanes - en route formation of a
 Pickering catalyst and synthesis of tetraorganodisiloxane-1,3-diols.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16633
_journal_page_last               16637
_journal_paper_doi               10.1039/d0dt03252b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '1(C24 H22 O3 Si2)'
_chemical_formula_sum            'C24 H22 O3 Si2'
_chemical_formula_weight         414.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-05
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                98.906(2)
_cell_angle_beta                 99.541(2)
_cell_angle_gamma                113.364(2)
_cell_formula_units_Z            6
_cell_length_a                   13.4751(8)
_cell_length_b                   14.2528(9)
_cell_length_c                   20.2962(14)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.31
_cell_volume                     3422.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.700
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         12754
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0479
_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)+(0.0656P)²+1.3031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9451
_reflns_number_total             12754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03252b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7705873
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C70-C71 \\sim C70A-C71A
 with sigma of 0.02
 C67-C68 \\sim C67A-C68A
 with sigma of 0.02
 C68-C69 \\sim C68A-C69A
 with sigma of 0.02
 C71-C72 \\sim C71A-C72A
 with sigma of 0.02
 C67-C72 \\sim C67A-C72A
 with sigma of 0.02
 C70-C72 \\sim C70A-C72A
 with sigma of 0.04
 C67-C69 \\sim C67A-C69A
 with sigma of 0.04
 C68-C70 \\sim C68A-C70A
 with sigma of 0.04
 C68-C72 \\sim C68A-C72A
 with sigma of 0.04
 C67-Si6 \\sim C67A-Si6
 with sigma of 0.02
 C72-Si6 \\sim C72A-Si6
 with sigma of 0.04
 C67-C71 \\sim C67A-C71A
 with sigma of 0.04
 C69-C70 \\sim C69A-C70A
 with sigma of 0.02
 C69-C71 \\sim C69A-C71A
 with sigma of 0.04
 C68-Si6 \\sim C68A-Si6
 with sigma of 0.04
 C25-C30 \\sim C25A-C30A
 with sigma of 0.02
 C25-Si3 \\sim C25A-Si3
 with sigma of 0.02
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C25-C29 \\sim C25A-C29A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C30-Si3 \\sim C30A-Si3
 with sigma of 0.04
 C26-C30 \\sim C26A-C30A
 with sigma of 0.04
 C26-Si3 \\sim C26A-Si3
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28A \\sim C29A \\sim C30A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C31A, C36A, C35A, C34A, C33A, C32A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C36, C35, C34, C33, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
 Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=1-FVAR(2)
 Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17)=Sof(C18)=Sof(H18)=FVAR(2)
 Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(3)
 Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24)=FVAR(3)
 Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=
 Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=1-FVAR(4)
 Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=
 Sof(H47)=Sof(C48)=Sof(H48)=FVAR(4)
 Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(5)
 Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(H12)=FVAR(5)
 Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=
 Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=1-FVAR(6)
 Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(H54)=FVAR(6)
 Sof(C67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(H70A)=
 Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=1-FVAR(7)
 Sof(C67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=Sof(C71)=
 Sof(H71)=Sof(C72)=Sof(H72)=FVAR(7)
 Fixed Sof: C25(0.9) C26(0.9) H26(0.9) C27(0.9) H27(0.9) C28(0.9) H28(0.9)
 C29(0.9) H29(0.9) C30(0.9) H30(0.9) C25A(0.1) C26A(0.1) H26A(0.1) C27A(0.1)
 H27A(0.1) C28A(0.1) H28A(0.1) C29A(0.1) H29A(0.1) C30A(0.1) H30A(0.1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C73(H73), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C14A(H14A), C15A(H15A), C16A(H16A),
 C17A(H17A), C18A(H18A), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C38(H38),
  C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C50A(H50A), C51A(H51A),
 C52A(H52A), C53A(H53A), C54A(H54A), C56(H56), C57(H57), C58(H58), C59(H59),
 C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69),
  C70(H70), C71(H71), C72(H72), C68A(H68A), C69A(H69A), C70A(H70A), C71A(H71A),
 C72A(H72A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A)
6.b Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C7A(C8A,C9A,C10A,C11A,C12A), C13(C14,C15,C16,C17,C18),
 C13A(C14A,C15A,C16A,C17A,C18A), C19(C20,C21,C22,C23,C24), C19A(C20A,C21A,C22A,
 C23A,C24A), C31(C32,C33,C34,C35,C36), C31A(C32A,C33A,C34A,C35A,C36A), C43(C44,
 C45,C46,C47,C48), C43A(C44A,C45A,C46A,C47A,C48A), C49(C50,C51,C52,C53,C54),
 C49A(C50A,C51A,C52A,C53A,C54A), C67A(C68A,C69A,C70A,C71A,C72A)
6.c Tetrahedral OH refined with riding coordinates:
 O3(H3A), O4(H4), O6(H6A), O7(H7)
6.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O9(H9B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.2329(2) 0.9479(2) 0.08013(12) 0.0577(6) Uani 1 1 d . . . . .
C2 C 0.1394(3) 0.9070(3) 0.02454(15) 0.0804(8) Uani 1 1 d . . . . .
H2 H 0.094598 0.834732 0.011138 0.097 Uiso 1 1 calc R U . . .
C3 C 0.1125(3) 0.9728(4) -0.01108(19) 0.1030(12) Uani 1 1 d . . . . .
H3 H 0.050587 0.944216 -0.048583 0.124 Uiso 1 1 calc R U . . .
C73 C 0.1758(4) 1.0785(4) 0.0085(2) 0.1013(12) Uani 1 1 d . . . . .
H73 H 0.156482 1.122145 -0.015244 0.122 Uiso 1 1 calc R U . . .
C5 C 0.2673(3) 1.1210(3) 0.0625(2) 0.0896(10) Uani 1 1 d . . . . .
H5 H 0.310551 1.193572 0.075553 0.107 Uiso 1 1 calc R U . . .
C6 C 0.2966(2) 1.0565(2) 0.09822(15) 0.0701(7) Uani 1 1 d . . . . .
H6 H 0.359785 1.086351 0.134885 0.084 Uiso 1 1 calc R U . . .
C7 C 0.4104(9) 0.8625(10) 0.1140(9) 0.061(5) Uani 0.41(4) 1 d G . P A 1
C8 C 0.4600(17) 0.8189(17) 0.1580(10) 0.070(3) Uani 0.41(4) 1 d G . P A 1
H8 H 0.426084 0.791377 0.191346 0.084 Uiso 0.41(4) 1 calc R U P A 1
C9 C 0.5604(17) 0.817(2) 0.1521(9) 0.094(4) Uani 0.41(4) 1 d G . P A 1
H9 H 0.593588 0.787492 0.181522 0.112 Uiso 0.41(4) 1 calc R U P A 1
C10 C 0.6111(11) 0.8578(14) 0.1022(10) 0.118(9) Uani 0.41(4) 1 d G . P A 1
H10 H 0.678255 0.856256 0.098268 0.141 Uiso 0.41(4) 1 calc R U P A 1
C11 C 0.5615(18) 0.9013(16) 0.0582(11) 0.071(4) Uani 0.41(4) 1 d G . P A 1
H11 H 0.595417 0.928905 0.024838 0.085 Uiso 0.41(4) 1 calc R U P A 1
C12 C 0.4611(17) 0.9037(16) 0.0641(9) 0.052(3) Uani 0.41(4) 1 d G . P A 1
H12 H 0.427913 0.932790 0.034661 0.062 Uiso 0.41(4) 1 calc R U P A 1
C7A C 0.4066(6) 0.8676(7) 0.1195(6) 0.048(3) Uani 0.59(4) 1 d G . P A 2
C8A C 0.4811(10) 0.8581(16) 0.1713(6) 0.070(3) Uani 0.59(4) 1 d G . P A 2
H8A H 0.464670 0.851571 0.213551 0.085 Uiso 0.59(4) 1 calc R U P A 2
C9A C 0.5800(9) 0.8582(17) 0.1599(5) 0.098(4) Uani 0.59(4) 1 d G . P A 2
H9A H 0.629850 0.851866 0.194495 0.117 Uiso 0.59(4) 1 calc R U P A 2
C10A C 0.6045(7) 0.8679(10) 0.0967(6) 0.088(4) Uani 0.59(4) 1 d G . P A 2
H10A H 0.670738 0.868039 0.089022 0.106 Uiso 0.59(4) 1 calc R U P A 2
C11A C 0.5301(13) 0.8774(12) 0.0449(5) 0.075(3) Uani 0.59(4) 1 d G . P A 2
H11A H 0.546445 0.883916 0.002604 0.090 Uiso 0.59(4) 1 calc R U P A 2
C12A C 0.4311(12) 0.8773(12) 0.0563(5) 0.062(2) Uani 0.59(4) 1 d G . P A 2
H12A H 0.381264 0.883621 0.021659 0.074 Uiso 0.59(4) 1 calc R U P A 2
C13 C 0.1245(8) 0.9495(9) 0.2641(6) 0.069(8) Uani 0.39(2) 1 d G . P B 1
C14 C 0.0538(11) 0.910(2) 0.1982(5) 0.112(6) Uani 0.39(2) 1 d G . P B 1
H14 H 0.079416 0.890091 0.160917 0.134 Uiso 0.39(2) 1 calc R U P B 1
C15 C -0.0551(11) 0.899(2) 0.1879(4) 0.149(9) Uani 0.39(2) 1 d G . P B 1
H15 H -0.102422 0.872096 0.143840 0.179 Uiso 0.39(2) 1 calc R U P B 1
C16 C -0.0934(8) 0.9279(13) 0.2436(6) 0.125(8) Uani 0.39(2) 1 d G . P B 1
H16 H -0.166277 0.920696 0.236751 0.151 Uiso 0.39(2) 1 calc R U P B 1
C17 C -0.0227(10) 0.9678(14) 0.3095(6) 0.096(5) Uani 0.39(2) 1 d G . P B 1
H17 H -0.048293 0.987290 0.346739 0.115 Uiso 0.39(2) 1 calc R U P B 1
C18 C 0.0863(10) 0.9786(14) 0.3197(5) 0.083(5) Uani 0.39(2) 1 d G . P B 1
H18 H 0.133546 1.005285 0.363817 0.100 Uiso 0.39(2) 1 calc R U P B 1
C13A C 0.1300(5) 0.9541(5) 0.2697(4) 0.055(4) Uani 0.61(2) 1 d G . P B 2
C14A C 0.0708(6) 0.9647(9) 0.2106(5) 0.076(3) Uani 0.61(2) 1 d G . P B 2
H14A H 0.103844 0.979494 0.174376 0.091 Uiso 0.61(2) 1 calc R U P B 2
C15A C -0.0378(6) 0.9531(9) 0.2056(6) 0.103(3) Uani 0.61(2) 1 d G . P B 2
H15A H -0.077348 0.960224 0.166058 0.124 Uiso 0.61(2) 1 calc R U P B 2
C16A C -0.0871(5) 0.9310(7) 0.2597(5) 0.123(5) Uani 0.61(2) 1 d G . P B 2
H16A H -0.159769 0.923291 0.256393 0.147 Uiso 0.61(2) 1 calc R U P B 2
C17A C -0.0280(8) 0.9204(13) 0.3188(4) 0.152(6) Uani 0.61(2) 1 d G . P B 2
H17A H -0.060999 0.905628 0.355047 0.182 Uiso 0.61(2) 1 calc R U P B 2
C18A C 0.0806(8) 0.9320(12) 0.3238(3) 0.108(4) Uani 0.61(2) 1 d G . P B 2
H18A H 0.120193 0.924898 0.363367 0.129 Uiso 0.61(2) 1 calc R U P B 2
C19 C 0.3779(7) 1.1206(7) 0.2983(5) 0.062(4) Uani 0.52(3) 1 d G . P B 1
C20 C 0.3435(11) 1.1935(10) 0.2771(7) 0.060(3) Uani 0.52(3) 1 d G . P B 1
H20 H 0.270664 1.171218 0.251634 0.072 Uiso 0.52(3) 1 calc R U P B 1
C21 C 0.4179(13) 1.2995(9) 0.2939(7) 0.097(5) Uani 0.52(3) 1 d G . P B 1
H21 H 0.394924 1.348242 0.279634 0.116 Uiso 0.52(3) 1 calc R U P B 1
C22 C 0.5268(10) 1.3328(7) 0.3319(10) 0.127(5) Uani 0.52(3) 1 d G . P B 1
H22 H 0.576606 1.403735 0.343121 0.153 Uiso 0.52(3) 1 calc R U P B 1
C23 C 0.5612(6) 1.2600(8) 0.3532(13) 0.116(5) Uani 0.52(3) 1 d G . P B 1
H23 H 0.634028 1.282206 0.378610 0.140 Uiso 0.52(3) 1 calc R U P B 1
C24 C 0.4868(7) 1.1539(7) 0.3364(9) 0.078(3) Uani 0.52(3) 1 d G . P B 1
H24 H 0.509770 1.105182 0.350611 0.093 Uiso 0.52(3) 1 calc R U P B 1
C19A C 0.3697(7) 1.1075(9) 0.2930(5) 0.051(3) Uani 0.48(3) 1 d G . P B 2
C20A C 0.3274(9) 1.1814(12) 0.2886(10) 0.087(5) Uani 0.48(3) 1 d G . P B 2
H20A H 0.251167 1.161141 0.282338 0.105 Uiso 0.48(3) 1 calc R U P B 2
C21A C 0.3990(14) 1.2856(11) 0.2935(9) 0.123(7) Uani 0.48(3) 1 d G . P B 2
H21A H 0.370689 1.335026 0.290489 0.147 Uiso 0.48(3) 1 calc R U P B 2
C22A C 0.5129(13) 1.3158(9) 0.3028(11) 0.139(6) Uani 0.48(3) 1 d G . P B 2
H22A H 0.560850 1.385541 0.306035 0.167 Uiso 0.48(3) 1 calc R U P B 2
C23A C 0.5553(9) 1.2419(12) 0.3072(16) 0.131(6) Uani 0.48(3) 1 d G . P B 2
H23A H 0.631490 1.262171 0.313430 0.157 Uiso 0.48(3) 1 calc R U P B 2
C24A C 0.4837(8) 1.1377(10) 0.3023(12) 0.090(4) Uani 0.48(3) 1 d G . P B 2
H24A H 0.511970 1.088285 0.305279 0.107 Uiso 0.48(3) 1 calc R U P B 2
C25 C 0.5043(6) 0.6668(7) 0.3015(3) 0.0661(18) Uani 0.9 1 d D . P C 1
C26 C 0.6176(4) 0.7026(3) 0.3089(2) 0.0979(12) Uani 0.9 1 d D . P C 1
H26 H 0.666088 0.763656 0.342440 0.118 Uiso 0.9 1 calc R U P C 1
C27 C 0.6617(5) 0.6503(5) 0.2680(3) 0.130(2) Uani 0.9 1 d D . P C 1
H27 H 0.738408 0.676925 0.273239 0.156 Uiso 0.9 1 calc R U P C 1
C28 C 0.5913(8) 0.5596(5) 0.2201(3) 0.135(2) Uani 0.9 1 d D . P C 1
H28 H 0.620103 0.523723 0.192571 0.162 Uiso 0.9 1 calc R U P C 1
C29 C 0.4802(6) 0.5213(4) 0.2122(3) 0.1338(19) Uani 0.9 1 d D . P C 1
H29 H 0.432945 0.458974 0.179505 0.161 Uiso 0.9 1 calc R U P C 1
C30 C 0.4355(4) 0.5737(3) 0.25225(19) 0.0944(11) Uani 0.9 1 d D . P C 1
H30 H 0.358470 0.546219 0.246094 0.113 Uiso 0.9 1 calc R U P C 1
C31 C 0.3632(5) 0.6424(5) 0.4068(3) 0.089(2) Uani 0.661(8) 1 d G . P C 1
C32 C 0.2572(5) 0.6305(4) 0.4113(3) 0.127(2) Uani 0.661(8) 1 d G . P C 1
H32 H 0.224828 0.667843 0.389403 0.152 Uiso 0.661(8) 1 calc R U P C 1
C33 C 0.1998(6) 0.5629(5) 0.4487(4) 0.183(4) Uani 0.661(8) 1 d G . P C 1
H33 H 0.128887 0.554969 0.451729 0.220 Uiso 0.661(8) 1 calc R U P C 1
C34 C 0.2482(8) 0.5071(5) 0.4815(4) 0.211(5) Uani 0.661(8) 1 d G . P C 1
H34 H 0.209749 0.461875 0.506435 0.253 Uiso 0.661(8) 1 calc R U P C 1
C35 C 0.3541(8) 0.5190(6) 0.4769(4) 0.219(5) Uani 0.661(8) 1 d G . P C 1
H35 H 0.386552 0.481655 0.498815 0.263 Uiso 0.661(8) 1 calc R U P C 1
C36 C 0.4116(6) 0.5866(6) 0.4395(4) 0.137(3) Uani 0.661(8) 1 d G . P C 1
H36 H 0.482495 0.594528 0.436489 0.164 Uiso 0.661(8) 1 calc R U P C 1
C31A C 0.4033(12) 0.6563(11) 0.4188(6) 0.088(4) Uani 0.339(8) 1 d G . P C 2
C32A C 0.3549(15) 0.6870(11) 0.4682(7) 0.160(8) Uani 0.339(8) 1 d G . P C 2
H32A H 0.345260 0.748429 0.470323 0.193 Uiso 0.339(8) 1 calc R U P C 2
C33A C 0.3208(18) 0.6259(14) 0.5145(8) 0.240(13) Uani 0.339(8) 1 d G . P C 2
H33A H 0.288406 0.646479 0.547639 0.289 Uiso 0.339(8) 1 calc R U P C 2
C34A C 0.3351(16) 0.5341(12) 0.5114(9) 0.225(11) Uani 0.339(8) 1 d G . P C 2
H34A H 0.312337 0.493261 0.542408 0.270 Uiso 0.339(8) 1 calc R U P C 2
C35A C 0.3835(18) 0.5034(12) 0.4620(10) 0.34(2) Uani 0.339(8) 1 d G . P C 2
H35A H 0.393124 0.441991 0.459863 0.408 Uiso 0.339(8) 1 calc R U P C 2
C36A C 0.4176(17) 0.5645(13) 0.4156(9) 0.196(12) Uani 0.339(8) 1 d G . P C 2
H36A H 0.449979 0.543940 0.382547 0.236 Uiso 0.339(8) 1 calc R U P C 2
C37 C 0.7328(2) 0.8820(2) 0.49931(12) 0.0576(6) Uani 1 1 d . . . . .
C38 C 0.7001(3) 0.8149(3) 0.54202(16) 0.0834(9) Uani 1 1 d . . . . .
H38 H 0.632162 0.800061 0.553263 0.100 Uiso 1 1 calc R U . . .
C39 C 0.7664(4) 0.7692(4) 0.5684(2) 0.1140(13) Uani 1 1 d . . . . .
H39 H 0.742835 0.723902 0.596890 0.137 Uiso 1 1 calc R U . . .
C40 C 0.8666(4) 0.7909(4) 0.5524(2) 0.1110(13) Uani 1 1 d . . . . .
H40 H 0.911497 0.760849 0.570614 0.133 Uiso 1 1 calc R U . . .
C41 C 0.9009(3) 0.8554(3) 0.5105(2) 0.0938(10) Uani 1 1 d . . . . .
H41 H 0.968786 0.869279 0.499409 0.113 Uiso 1 1 calc R U . . .
C42 C 0.8345(2) 0.9011(3) 0.48402(16) 0.0755(8) Uani 1 1 d . . . . .
H42 H 0.858857 0.945600 0.455248 0.091 Uiso 1 1 calc R U . . .
C43 C 0.7295(12) 1.0474(9) 0.4265(8) 0.055(3) Uani 0.44(4) 1 d G . P D 1
C44 C 0.7226(15) 1.0369(13) 0.3564(8) 0.095(4) Uani 0.44(4) 1 d G . P D 1
H44 H 0.677753 0.972080 0.325515 0.114 Uiso 0.44(4) 1 calc R U P D 1
C45 C 0.7827(16) 1.1234(18) 0.3326(11) 0.118(6) Uani 0.44(4) 1 d G . P D 1
H45 H 0.778043 1.116418 0.285715 0.142 Uiso 0.44(4) 1 calc R U P D 1
C46 C 0.8497(14) 1.2203(14) 0.3788(15) 0.105(5) Uani 0.44(4) 1 d G . P D 1
H46 H 0.889910 1.278183 0.362845 0.126 Uiso 0.44(4) 1 calc R U P D 1
C47 C 0.8566(13) 1.2308(8) 0.4489(14) 0.116(5) Uani 0.44(4) 1 d G . P D 1
H47 H 0.901491 1.295611 0.479777 0.139 Uiso 0.44(4) 1 calc R U P D 1
C48 C 0.7966(13) 1.1443(11) 0.4727(10) 0.085(4) Uani 0.44(4) 1 d G . P D 1
H48 H 0.801202 1.151275 0.519578 0.102 Uiso 0.44(4) 1 calc R U P D 1
C43A C 0.7016(14) 1.0397(10) 0.4137(7) 0.065(3) Uani 0.56(4) 1 d G . P D 2
C44A C 0.6881(19) 1.0087(14) 0.3432(7) 0.106(3) Uani 0.56(4) 1 d G . P D 2
H44A H 0.641006 0.939473 0.319257 0.127 Uiso 0.56(4) 1 calc R U P D 2
C45A C 0.745(2) 1.0813(19) 0.3083(10) 0.134(6) Uani 0.56(4) 1 d G . P D 2
H45A H 0.735813 1.060541 0.261138 0.161 Uiso 0.56(4) 1 calc R U P D 2
C46A C 0.8152(19) 1.1848(17) 0.3441(14) 0.121(6) Uani 0.56(4) 1 d G . P D 2
H46A H 0.853203 1.233282 0.320766 0.146 Uiso 0.56(4) 1 calc R U P D 2
C47A C 0.8287(16) 1.2157(11) 0.4146(14) 0.135(6) Uani 0.56(4) 1 d G . P D 2
H47A H 0.875786 1.284958 0.438512 0.162 Uiso 0.56(4) 1 calc R U P D 2
C48A C 0.7719(13) 1.1432(9) 0.4494(10) 0.099(3) Uani 0.56(4) 1 d G . P D 2
H48A H 0.780979 1.163893 0.496631 0.119 Uiso 0.56(4) 1 calc R U P D 2
C49 C 0.7738(11) 0.5259(10) 0.0510(6) 0.064(3) Uani 0.56(3) 1 d G . P E 1
C50 C 0.6876(9) 0.4895(12) -0.0083(5) 0.092(3) Uani 0.56(3) 1 d G . P E 1
H50 H 0.670036 0.426317 -0.039155 0.110 Uiso 0.56(3) 1 calc R U P E 1
C51 C 0.6277(7) 0.5474(17) -0.0216(5) 0.105(5) Uani 0.56(3) 1 d G . P E 1
H51 H 0.570062 0.523073 -0.061248 0.126 Uiso 0.56(3) 1 calc R U P E 1
C52 C 0.6540(11) 0.6418(15) 0.0245(8) 0.106(4) Uani 0.56(3) 1 d G . P E 1
H52 H 0.613914 0.680582 0.015656 0.127 Uiso 0.56(3) 1 calc R U P E 1
C53 C 0.7402(11) 0.6782(9) 0.0838(9) 0.129(4) Uani 0.56(3) 1 d G . P E 1
H53 H 0.757740 0.741337 0.114653 0.155 Uiso 0.56(3) 1 calc R U P E 1
C54 C 0.8001(10) 0.6202(10) 0.0971(7) 0.100(4) Uani 0.56(3) 1 d G . P E 1
H54 H 0.857715 0.644582 0.136746 0.121 Uiso 0.56(3) 1 calc R U P E 1
C49A C 0.7909(14) 0.5206(16) 0.0409(10) 0.066(3) Uani 0.44(3) 1 d G . P E 2
C50A C 0.7020(16) 0.4599(16) -0.0161(10) 0.139(6) Uani 0.44(3) 1 d G . P E 2
H50A H 0.693533 0.394015 -0.038337 0.167 Uiso 0.44(3) 1 calc R U P E 2
C51A C 0.6258(10) 0.498(2) -0.0399(12) 0.137(7) Uani 0.44(3) 1 d G . P E 2
H51A H 0.566334 0.457025 -0.078097 0.165 Uiso 0.44(3) 1 calc R U P E 2
C52A C 0.6385(11) 0.596(2) -0.0067(16) 0.120(7) Uani 0.44(3) 1 d G . P E 2
H52A H 0.587502 0.621373 -0.022644 0.143 Uiso 0.44(3) 1 calc R U P E 2
C53A C 0.7274(15) 0.6568(15) 0.0503(17) 0.142(7) Uani 0.44(3) 1 d G . P E 2
H53A H 0.735869 0.722712 0.072570 0.170 Uiso 0.44(3) 1 calc R U P E 2
C54A C 0.8036(12) 0.6191(15) 0.0742(13) 0.101(5) Uani 0.44(3) 1 d G . P E 2
H54A H 0.863069 0.659704 0.112332 0.121 Uiso 0.44(3) 1 calc R U P E 2
C55 C 0.7718(2) 0.3322(2) 0.09876(13) 0.0627(7) Uani 1 1 d . . . . .
C56 C 0.6761(3) 0.3262(3) 0.11815(18) 0.0900(10) Uani 1 1 d . . . . .
H56 H 0.652418 0.378393 0.113231 0.108 Uiso 1 1 calc R U . . .
C57 C 0.6153(3) 0.2446(4) 0.1446(2) 0.1196(14) Uani 1 1 d . . . . .
H57 H 0.552132 0.242947 0.158172 0.144 Uiso 1 1 calc R U . . .
C58 C 0.6470(4) 0.1666(4) 0.1509(2) 0.1271(16) Uani 1 1 d . . . . .
H58 H 0.604914 0.110852 0.167887 0.153 Uiso 1 1 calc R U . . .
C59 C 0.7407(4) 0.1699(3) 0.1322(2) 0.1119(13) Uani 1 1 d . . . . .
H59 H 0.762471 0.116343 0.136347 0.134 Uiso 1 1 calc R U . . .
C60 C 0.8032(3) 0.2527(2) 0.10710(17) 0.0817(8) Uani 1 1 d . . . . .
H60 H 0.868014 0.255034 0.095538 0.098 Uiso 1 1 calc R U . . .
C61 C 1.0855(2) 0.4271(2) 0.19822(15) 0.0704(7) Uani 1 1 d . . . . .
C62 C 1.0763(4) 0.3662(4) 0.2450(2) 0.1112(13) Uani 1 1 d . . . . .
H62 H 1.056168 0.384412 0.285020 0.133 Uiso 1 1 calc R U . . .
C63 C 1.0971(5) 0.2766(5) 0.2332(3) 0.1486(19) Uani 1 1 d . . . . .
H63 H 1.089714 0.235154 0.264871 0.178 Uiso 1 1 calc R U . . .
C64 C 1.1283(4) 0.2511(4) 0.1749(3) 0.1351(17) Uani 1 1 d . . . . .
H64 H 1.141433 0.191575 0.166832 0.162 Uiso 1 1 calc R U . . .
C65 C 1.1402(3) 0.3106(4) 0.1289(2) 0.1156(13) Uani 1 1 d . . . . .
H65 H 1.162544 0.292929 0.089692 0.139 Uiso 1 1 calc R U . . .
C66 C 1.1190(3) 0.3981(3) 0.14030(18) 0.0896(9) Uani 1 1 d . . . . .
H66 H 1.127521 0.438968 0.108220 0.108 Uiso 1 1 calc R U . . .
C67 C 0.9872(3) 0.5642(3) 0.27693(17) 0.0654(9) Uani 0.852(4) 1 d D . P F 1
C68 C 1.0199(4) 0.6641(3) 0.3166(2) 0.1045(15) Uani 0.852(4) 1 d D . P F 1
H68 H 1.076864 0.720746 0.308082 0.125 Uiso 0.852(4) 1 calc R U P F 1
C69 C 0.9711(5) 0.6825(5) 0.3681(3) 0.148(2) Uani 0.852(4) 1 d D . P F 1
H69 H 0.995686 0.750619 0.394595 0.178 Uiso 0.852(4) 1 calc R U P F 1
C70 C 0.8874(6) 0.6019(5) 0.3803(3) 0.146(3) Uani 0.852(4) 1 d D . P F 1
H70 H 0.852365 0.615384 0.413969 0.175 Uiso 0.852(4) 1 calc R U P F 1
C71 C 0.8519(5) 0.4977(6) 0.3434(3) 0.125(2) Uani 0.852(4) 1 d D . P F 1
H71 H 0.797419 0.441616 0.354061 0.150 Uiso 0.852(4) 1 calc R U P F 1
C72 C 0.9009(3) 0.4811(4) 0.29024(19) 0.0819(11) Uani 0.852(4) 1 d D . P F 1
H72 H 0.875507 0.413330 0.263100 0.098 Uiso 0.852(4) 1 calc R U P F 1
O1 O 0.17406(16) 0.74513(14) 0.10590(9) 0.0687(5) Uani 1 1 d . . . . .
H1 H 0.178386 0.714596 0.136571 0.103 Uiso 1 1 calc R U . . .
O2 O 0.28856(14) 0.90675(13) 0.21104(8) 0.0594(4) Uani 1 1 d . . . . .
O3 O 0.31339(15) 0.92649(14) 0.34228(8) 0.0639(5) Uani 1 1 d . . . . .
H3A H 0.292390 0.945059 0.375513 0.096 Uiso 1 1 calc R U . . .
O4 O 0.35116(15) 0.75583(14) 0.30910(10) 0.0719(5) Uani 1 1 d . . . . .
H4 H 0.339433 0.801128 0.332149 0.108 Uiso 1 1 calc R U . . .
O5 O 0.53653(15) 0.84552(15) 0.40230(9) 0.0740(5) Uani 1 1 d . . . . .
O6 O 0.59223(15) 0.98272(15) 0.52018(8) 0.0684(5) Uani 1 1 d . . . . .
H6A H 0.534855 0.935400 0.523292 0.103 Uiso 1 1 calc R U . . .
O7 O 0.91059(17) 0.41539(15) 0.00908(10) 0.0821(6) Uani 1 1 d . . . . .
H7 H 0.894049 0.352168 0.002041 0.123 Uiso 1 1 calc R U . . .
O8 O 0.96670(13) 0.52753(13) 0.13422(8) 0.0609(4) Uani 1 1 d . . . . .
O9 O 1.16189(15) 0.64853(15) 0.21023(10) 0.0766(6) Uani 1 1 d . . . . .
H9B H 1.216144 0.649470 0.236055 0.115 Uiso 1 1 calc R U . . .
Si1 Si 0.27397(5) 0.86473(5) 0.12964(3) 0.04953(17) Uani 1 1 d . . . . .
Si2 Si 0.27627(5) 0.97290(5) 0.27886(3) 0.04915(17) Uani 1 1 d . . . . .
Si3 Si 0.44318(6) 0.73207(5) 0.35684(3) 0.05742(19) Uani 1 1 d D . . . .
Si4 Si 0.64016(5) 0.93714(5) 0.46088(3) 0.05285(18) Uani 1 1 d . . . . .
Si5 Si 0.86045(5) 0.44914(5) 0.07154(3) 0.05486(18) Uani 1 1 d . . . . .
Si6 Si 1.05148(6) 0.54156(5) 0.20531(3) 0.05745(19) Uani 1 1 d D . . . .
C67A C 1.0091(15) 0.5405(15) 0.2881(7) 0.060(7) Uiso 0.148(4) 1 d DG . P F 2
C68A C 1.0821(12) 0.5606(16) 0.3511(9) 0.116(9) Uiso 0.148(4) 1 d DG . P F 2
H68A H 1.154048 0.567291 0.352811 0.140 Uiso 0.148(4) 1 calc R U P F 2
C69A C 1.0476(16) 0.5708(17) 0.4116(7) 0.148(13) Uiso 0.148(4) 1 d DG . P F 2
H69A H 1.096480 0.584263 0.453782 0.177 Uiso 0.148(4) 1 calc R U P F 2
C70A C 0.9401(18) 0.5608(18) 0.4091(8) 0.114(10) Uiso 0.148(4) 1 d DG . P F 2
H70A H 0.917005 0.567614 0.449563 0.137 Uiso 0.148(4) 1 calc R U P F 2
C71A C 0.8670(14) 0.5407(19) 0.3461(10) 0.106(14) Uiso 0.148(4) 1 d DG . P F 2
H71A H 0.795098 0.533992 0.344374 0.127 Uiso 0.148(4) 1 calc R U P F 2
C72A C 0.9015(15) 0.5305(18) 0.2856(8) 0.104(11) Uiso 0.148(4) 1 d DG . P F 2
H72A H 0.852665 0.517019 0.243402 0.125 Uiso 0.148(4) 1 calc R U P F 2
C25A C 0.523(5) 0.674(7) 0.3121(17) 0.07(2) Uiso 0.1 1 d D . P C 2
C26A C 0.619(2) 0.672(3) 0.3465(15) 0.078(9) Uiso 0.1 1 d D . P C 2
H26A H 0.643974 0.698200 0.393990 0.093 Uiso 0.1 1 calc R U P C 2
C27A C 0.681(3) 0.631(3) 0.3130(18) 0.109(14) Uiso 0.1 1 d D . P C 2
H27A H 0.736737 0.618258 0.337659 0.130 Uiso 0.1 1 calc R U P C 2
C28A C 0.657(5) 0.611(7) 0.243(2) 0.149(11) Uiso 0.1 1 d D U P C 2
H28A H 0.706834 0.598015 0.220352 0.179 Uiso 0.1 1 calc R U P C 2
C29A C 0.564(4) 0.609(5) 0.2061(17) 0.149(11) Uiso 0.1 1 d D U P C 2
H29A H 0.546509 0.592046 0.158205 0.179 Uiso 0.1 1 calc R U P C 2
C30A C 0.491(4) 0.634(5) 0.2409(15) 0.149(11) Uiso 0.1 1 d D U P C 2
H30A H 0.421775 0.624190 0.216105 0.179 Uiso 0.1 1 calc R U P C 2
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'
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
C2 C1 Si1 123.0(2) . . ?
C6 C1 C2 117.2(3) . . ?
C6 C1 Si1 119.8(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.8 . . ?
C73 C3 C2 120.4(3) . . ?
C73 C3 H3 119.8 . . ?
C3 C73 H73 119.9 . . ?
C3 C73 C5 120.3(3) . . ?
C5 C73 H73 119.9 . . ?
C73 C5 H5 119.9 . . ?
C73 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 Si1 115.7(9) . . ?
C12 C7 Si1 124.2(9) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A Si1 122.7(7) . . ?
C12A C7A Si1 117.3(7) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 Si2 120.9(6) . . ?
C18 C13 Si2 119.0(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A Si2 121.0(4) . . ?
C18A C13A Si2 119.0(4) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 Si2 121.6(5) . . ?
C24 C19 Si2 118.4(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A Si2 119.4(7) . . ?
C24A C19A Si2 120.3(7) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C26 C25 C30 116.9(3) . . ?
C26 C25 Si3 123.1(5) . . ?
C30 C25 Si3 119.9(5) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.0(4) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(6) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.7(5) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 Si3 121.4(3) . . ?
C36 C31 Si3 118.6(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A Si3 120.4(7) . . ?
C36A C31A Si3 119.6(7) . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C38 C37 C42 116.9(3) . . ?
C38 C37 Si4 120.8(2) . . ?
C42 C37 Si4 122.1(2) . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.3(3) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 121.7(3) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 Si4 121.9(7) . . ?
C48 C43 Si4 117.9(7) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A Si4 118.9(6) . . ?
C48A C43A Si4 120.6(6) . . ?
C43A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C43A C48A H48A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 Si5 121.7(7) . . ?
C54 C49 Si5 118.3(7) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A Si5 112.2(11) . . ?
C54A C49A Si5 126.7(11) . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C56 C55 Si5 120.7(2) . . ?
C60 C55 C56 117.0(3) . . ?
C60 C55 Si5 122.0(2) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.3(4) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(4) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 119.9(4) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(4) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 119.3 . . ?
C59 C60 C55 121.5(3) . . ?
C59 C60 H60 119.3 . . ?
C62 C61 C66 117.2(3) . . ?
C62 C61 Si6 124.7(3) . . ?
C66 C61 Si6 118.1(2) . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(4) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.4(4) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.1(4) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.5(4) . . ?
C66 C65 H65 120.3 . . ?
C61 C66 H66 119.0 . . ?
C65 C66 C61 122.0(4) . . ?
C65 C66 H66 119.0 . . ?
C68 C67 C72 117.8(3) . . ?
C68 C67 Si6 121.2(3) . . ?
C72 C67 Si6 120.9(3) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 C67 121.9(4) . . ?
C69 C68 H68 119.0 . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.8(5) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 119.3 . . ?
C69 C70 C71 121.4(5) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 H71 121.1 . . ?
C72 C71 C70 117.7(5) . . ?
C72 C71 H71 121.1 . . ?
C67 C72 H72 119.4 . . ?
C71 C72 C67 121.2(5) . . ?
C71 C72 H72 119.4 . . ?
Si1 O1 H1 109.5 . . ?
Si2 O2 Si1 156.86(12) . . ?
Si2 O3 H3A 109.5 . . ?
Si3 O4 H4 109.5 . . ?
Si3 O5 Si4 162.69(14) . . ?
Si4 O6 H6A 109.5 . . ?
Si5 O7 H7 109.5 . . ?
Si5 O8 Si6 147.66(12) . . ?
Si6 O9 H9B 109.5 . . ?
C1 Si1 C7 111.0(5) . . ?
C7A Si1 C1 111.7(3) . . ?
O1 Si1 C1 108.91(11) . . ?
O1 Si1 C7 109.5(4) . . ?
O1 Si1 C7A 111.8(3) . . ?
O2 Si1 C1 110.43(10) . . ?
O2 Si1 C7 110.1(5) . . ?
O2 Si1 C7A 107.1(4) . . ?
O2 Si1 O1 106.83(9) . . ?
C13 Si2 C19 112.6(5) . . ?
C19A Si2 C13A 111.7(4) . . ?
O2 Si2 C13 107.6(3) . . ?
O2 Si2 C13A 110.9(2) . . ?
O2 Si2 C19 111.0(3) . . ?
O2 Si2 C19A 108.7(4) . . ?
O2 Si2 O3 105.63(9) . . ?
O3 Si2 C13 112.0(4) . . ?
O3 Si2 C13A 110.2(2) . . ?
O3 Si2 C19 107.8(3) . . ?
O3 Si2 C19A 109.5(3) . . ?
C25 Si3 C31 111.0(4) . . ?
C31A Si3 C25A 105(3) . . ?
O4 Si3 C25 109.5(2) . . ?
O4 Si3 C31 104.8(2) . . ?
O4 Si3 C31A 119.5(4) . . ?
O4 Si3 C25A 117.2(13) . . ?
O5 Si3 C25 110.7(3) . . ?
O5 Si3 C31 115.1(2) . . ?
O5 Si3 C31A 104.4(5) . . ?
O5 Si3 O4 105.44(10) . . ?
O5 Si3 C25A 104(2) . . ?
C37 Si4 C43 106.1(5) . . ?
C37 Si4 C43A 116.3(5) . . ?
O5 Si4 C37 109.49(11) . . ?
O5 Si4 C43 113.1(5) . . ?
O5 Si4 C43A 102.9(5) . . ?
O5 Si4 O6 108.70(10) . . ?
O6 Si4 C37 109.39(10) . . ?
O6 Si4 C43 110.0(5) . . ?
O6 Si4 C43A 109.7(4) . . ?
C49A Si5 C55 114.5(7) . . ?
C55 Si5 C49 107.7(5) . . ?
O7 Si5 C49 114.8(4) . . ?
O7 Si5 C49A 105.5(7) . . ?
O7 Si5 C55 111.10(11) . . ?
O8 Si5 C49 106.5(4) . . ?
O8 Si5 C49A 108.7(7) . . ?
O8 Si5 C55 110.35(11) . . ?
O8 Si5 O7 106.29(10) . . ?
C61 Si6 C67 115.96(18) . . ?
C61 Si6 C67A 99.4(5) . . ?
O8 Si6 C61 109.08(11) . . ?
O8 Si6 C67 107.62(16) . . ?
O8 Si6 O9 103.66(9) . . ?
O8 Si6 C67A 121.9(5) . . ?
O9 Si6 C61 110.30(12) . . ?
O9 Si6 C67 109.47(14) . . ?
O9 Si6 C67A 112.3(6) . . ?
C68A C67A Si6 123.5(10) . . ?
C68A C67A C72A 120.0 . . ?
C72A C67A Si6 116.1(10) . . ?
C67A C68A H68A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C26A C25A Si3 122.6(19) . . ?
C26A C25A C30A 116.1(18) . . ?
C30A C25A Si3 121(2) . . ?
C25A C26A H26A 118.6 . . ?
C25A C26A C27A 123(2) . . ?
C27A C26A H26A 118.6 . . ?
C26A C27A H27A 120.9 . . ?
C28A C27A C26A 118(2) . . ?
C28A C27A H27A 120.9 . . ?
C27A C28A H28A 119.4 . . ?
C29A C28A C27A 121(3) . . ?
C29A C28A H28A 119.4 . . ?
C28A C29A H29A 120.4 . . ?
C28A C29A C30A 119(2) . . ?
C30A C29A H29A 120.4 . . ?
C25A C30A C29A 121(2) . . ?
C25A C30A H30A 119.7 . . ?
C29A C30A H30A 119.7 . . ?
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
C1 C2 1.394(4) . ?
C1 C6 1.389(4) . ?
C1 Si1 1.851(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(5) . ?
C3 H3 0.9300 . ?
C3 C73 1.356(5) . ?
C73 H73 0.9300 . ?
C73 C5 1.357(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 Si1 1.929(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C7A Si1 1.818(9) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C13 Si2 1.899(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C13A Si2 1.854(6) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C19 Si2 1.934(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C19A Si2 1.772(10) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C25 C26 1.378(8) . ?
C25 C30 1.389(8) . ?
C25 Si3 1.842(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.360(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.345(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 Si3 1.869(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C31A Si3 1.794(8) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9300 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9300 . ?
C37 C38 1.382(4) . ?
C37 C42 1.385(4) . ?
C37 Si4 1.852(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.349(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 Si4 1.877(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C43A Si4 1.864(8) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9300 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9300 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9300 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9300 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 Si5 1.930(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C49A Si5 1.750(12) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9300 . ?
C51A C52A 1.3900 . ?
C52A H52A 0.9300 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9300 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?
C55 C56 1.385(4) . ?
C55 C60 1.382(4) . ?
C55 Si5 1.853(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.377(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.356(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.362(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.379(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.371(4) . ?
C61 C66 1.390(4) . ?
C61 Si6 1.853(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.406(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.365(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.341(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.381(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.378(5) . ?
C67 C72 1.393(5) . ?
C67 Si6 1.860(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.370(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.344(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.403(8) . ?
C71 H71 0.9300 . ?
C71 C72 1.392(5) . ?
C72 H72 0.9300 . ?
O1 H1 0.8200 . ?
O1 Si1 1.6312(18) . ?
O2 Si1 1.6183(16) . ?
O2 Si2 1.6153(16) . ?
O3 H3A 0.8200 . ?
O3 Si2 1.6301(17) . ?
O4 H4 0.8200 . ?
O4 Si3 1.6209(18) . ?
O5 Si3 1.6088(18) . ?
O5 Si4 1.6096(17) . ?
O6 H6A 0.8200 . ?
O6 Si4 1.6238(17) . ?
O7 H7 0.8200 . ?
O7 Si5 1.6271(18) . ?
O8 Si5 1.6137(16) . ?
O8 Si6 1.6156(18) . ?
O9 H9B 0.8200 . ?
O9 Si6 1.6287(18) . ?
Si3 C25A 1.862(16) . ?
Si6 C67A 1.863(11) . ?
C67A C68A 1.3900 . ?
C67A C72A 1.3900 . ?
C68A H68A 0.9300 . ?
C68A C69A 1.3900 . ?
C69A H69A 0.9300 . ?
C69A C70A 1.3900 . ?
C70A H70A 0.9300 . ?
C70A C71A 1.3900 . ?
C71A H71A 0.9300 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9300 . ?
C25A C26A 1.383(19) . ?
C25A C30A 1.393(19) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.387(18) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.36(2) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.35(2) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.414(19) . ?
C30A H30A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O9 0.82 1.88 2.692(3) 167.9 1_455 yes
O9 H9B O4 0.82 2.01 2.670(2) 137.6 1_655 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168343695
