#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:58:56 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/00/7160089.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_7160089
loop_
_publ_author_name
'Tu, Yuyang'
'Inagaki, Yusuke'
'Ohara, Kazuaki'
'Yamaguchi, Kentaro'
'Setaka, Wataru'
_publ_section_title
;
 Ring-closing metathesis of dialkenylcycloalkanes for the synthesis of
 fused bicycloalkanes and tricycloalkanes.
;
_journal_issue                   34
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6950
_journal_page_last               6954
_journal_paper_doi               10.1039/d4ob01143k
_journal_volume                  22
_journal_year                    2024
_chemical_compound_source        no
_chemical_formula_moiety         'C64 H132 Si4'
_chemical_formula_sum            'C64 H132 Si4'
_chemical_formula_weight         1014.05
_chemical_melting_point          324.0(10)
_chemical_name_common            2a
_chemical_name_systematic        tricycloalkane
_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_method           SHELXL-2018/3
_audit_update_record
;
2024-08-05 deposited with the CCDC.	2024-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                114.915(6)
_cell_angle_beta                 92.110(5)
_cell_angle_gamma                92.923(5)
_cell_formula_units_Z            1
_cell_length_a                   10.0201(10)
_cell_length_b                   13.7449(13)
_cell_length_c                   13.8357(13)
_cell_measurement_reflns_used    4601
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      68.4797
_cell_measurement_theta_min      5.7702
_cell_volume                     1722.4(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Sir-2019 (IUCr, 2019)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32186
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.085
_diffrn_reflns_theta_min         3.802
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0870P)²+1.1586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4906
_reflns_number_total             6601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01143k2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '323-325 K' was changed to
'324.0(10)' -- the average value was taken and precision was
estimated.

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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160089--7160091.cif.
;
_cod_database_code               7160089
_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_min   0.790
_shelx_estimated_absorpt_t_max   0.886
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
Si1 Si 0.25191(8) 0.40219(6) 0.28730(7) 0.0589(2) Uani 1 1 d . . . . .
Si2 Si 0.83338(8) -0.37803(6) 0.19950(7) 0.0632(3) Uani 1 1 d . . . . .
C1 C 0.4136(3) 0.3872(3) 0.3507(3) 0.0653(7) Uani 1 1 d . . . . .
H1A H 0.425799 0.444488 0.423394 0.078 Uiso 1 1 calc R U . . .
H1B H 0.407164 0.318361 0.356113 0.078 Uiso 1 1 calc R U . . .
C2 C 0.5368(3) 0.3917(3) 0.2908(3) 0.0794(10) Uani 1 1 d . . . . .
H2A H 0.514734 0.349425 0.214176 0.095 Uiso 1 1 calc R U . . .
H2B H 0.557463 0.466438 0.302433 0.095 Uiso 1 1 calc R U . . .
C3 C 0.6621(3) 0.3505(3) 0.3222(3) 0.0761(9) Uani 1 1 d . . . . .
H3A H 0.738776 0.368325 0.289218 0.091 Uiso 1 1 calc R U . . .
H3B H 0.679748 0.387166 0.399865 0.091 Uiso 1 1 calc R U . . .
C4 C 0.6492(3) 0.2306(3) 0.2886(3) 0.0728(8) Uani 1 1 d . . . . .
H4A H 0.617895 0.195086 0.213014 0.087 Uiso 1 1 calc R U . . .
H4B H 0.580536 0.214569 0.329487 0.087 Uiso 1 1 calc R U . . .
C5 C 0.7780(3) 0.1826(3) 0.3038(3) 0.0698(8) Uani 1 1 d . . . . .
H5A H 0.847589 0.199210 0.263975 0.084 Uiso 1 1 calc R U . . .
H5B H 0.808486 0.216191 0.379624 0.084 Uiso 1 1 calc R U . . .
C6 C 0.7601(3) 0.0630(3) 0.2669(3) 0.0707(8) Uani 1 1 d . . . . .
H6A H 0.723086 0.030961 0.192685 0.085 Uiso 1 1 calc R U . . .
H6B H 0.693625 0.047763 0.309836 0.085 Uiso 1 1 calc R U . . .
C7 C 0.8844(3) 0.0078(3) 0.2728(3) 0.0772(9) Uani 1 1 d . . . . .
H7A H 0.916390 0.032858 0.347766 0.093 Uiso 1 1 calc R U . . .
H7B H 0.954700 0.027854 0.235764 0.093 Uiso 1 1 calc R U . . .
C8 C 0.8594(3) -0.1146(3) 0.2228(3) 0.0724(8) Uani 1 1 d . . . . .
H8A H 0.789500 -0.133839 0.260733 0.087 Uiso 1 1 calc R U . . .
H8B H 0.825151 -0.138652 0.148515 0.087 Uiso 1 1 calc R U . . .
C9 C 0.9801(3) -0.1746(3) 0.2245(4) 0.0787(9) Uani 1 1 d . . . . .
H9A H 1.006033 -0.159496 0.298733 0.094 Uiso 1 1 calc R U . . .
H9B H 1.054622 -0.147470 0.196523 0.094 Uiso 1 1 calc R U . . .
C10 C 0.9581(3) -0.2965(3) 0.1595(3) 0.0766(9) Uani 1 1 d . . . . .
H10A H 1.045030 -0.326473 0.158091 0.092 Uiso 1 1 calc R U . . .
H10B H 0.932000 -0.309425 0.085864 0.092 Uiso 1 1 calc R U . . .
C11 C 0.6567(3) -0.3518(2) 0.1736(2) 0.0580(6) Uani 1 1 d . . . . .
H11A H 0.595484 -0.398867 0.191390 0.070 Uiso 1 1 calc R U . . .
H11B H 0.641665 -0.277275 0.221403 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6221(3) -0.3695(2) 0.0592(2) 0.0635(7) Uani 1 1 d . . . . .
H12A H 0.624781 -0.446234 0.012645 0.076 Uiso 1 1 calc R U . . .
H12B H 0.691298 -0.330578 0.038117 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4852(3) -0.3337(2) 0.0396(2) 0.0622(7) Uani 1 1 d . . . . .
H13A H 0.459973 -0.368525 -0.037187 0.075 Uiso 1 1 calc R U . . .
H13B H 0.418418 -0.358820 0.075533 0.075 Uiso 1 1 calc R U . . .
C14 C 0.4804(3) -0.2131(2) 0.0781(3) 0.0625(7) Uani 1 1 d . . . . .
H14A H 0.548724 -0.187361 0.043780 0.075 Uiso 1 1 calc R U . . .
H14B H 0.502460 -0.178157 0.155304 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3452(3) -0.1801(2) 0.0547(3) 0.0614(7) Uani 1 1 d . . . . .
H15A H 0.317803 -0.223215 -0.020880 0.074 Uiso 1 1 calc R U . . .
H15B H 0.279448 -0.197738 0.096728 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3402(3) -0.0624(2) 0.0783(3) 0.0658(7) Uani 1 1 d . . . . .
H16A H 0.405969 -0.043999 0.036858 0.079 Uiso 1 1 calc R U . . .
H16B H 0.365592 -0.018732 0.154188 0.079 Uiso 1 1 calc R U . . .
C17 C 0.2026(3) -0.0343(3) 0.0521(3) 0.0739(9) Uani 1 1 d . . . . .
H17A H 0.170060 -0.088195 -0.019012 0.089 Uiso 1 1 calc R U . . .
H17B H 0.141211 -0.039996 0.103230 0.089 Uiso 1 1 calc R U . . .
C18 C 0.1954(4) 0.0762(3) 0.0534(3) 0.0748(9) Uani 1 1 d . . . . .
H18A H 0.260528 0.083710 0.005353 0.090 Uiso 1 1 calc R U . . .
H18B H 0.106197 0.080487 0.024625 0.090 Uiso 1 1 calc R U . . .
C19 C 0.2220(4) 0.1698(3) 0.1618(3) 0.0752(9) Uani 1 1 d . . . . .
H19A H 0.311189 0.166162 0.191102 0.090 Uiso 1 1 calc R U . . .
H19B H 0.156450 0.163444 0.210080 0.090 Uiso 1 1 calc R U . . .
C20 C 0.2143(4) 0.2805(3) 0.1584(3) 0.0717(8) Uani 1 1 d . . . . .
H20A H 0.123905 0.283892 0.130854 0.086 Uiso 1 1 calc R U . . .
H20B H 0.276736 0.284294 0.107000 0.086 Uiso 1 1 calc R U . . .
C21 C 0.2703(3) 0.5227(2) 0.2572(3) 0.0640(7) Uani 1 1 d . . . . .
H21A H 0.346965 0.514797 0.213164 0.077 Uiso 1 1 calc R U . . .
H21B H 0.190320 0.522707 0.214275 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2899(3) 0.6319(2) 0.3532(3) 0.0661(7) Uani 1 1 d . . . . .
H22A H 0.211371 0.642206 0.395651 0.079 Uiso 1 1 calc R U . . .
H22B H 0.367822 0.631692 0.398054 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3105(3) 0.7262(2) 0.3241(3) 0.0658(7) Uani 1 1 d . . . . .
H23A H 0.398614 0.723822 0.295049 0.079 Uiso 1 1 calc R U . . .
H23B H 0.242997 0.717554 0.267386 0.079 Uiso 1 1 calc R U . . .
C24 C 0.3019(4) 0.8349(3) 0.4150(3) 0.0718(8) Uani 1 1 d . . . . .
H24A H 0.369018 0.843531 0.471902 0.086 Uiso 1 1 calc R U . . .
H24B H 0.213498 0.837597 0.443755 0.086 Uiso 1 1 calc R U . . .
C25 C 0.3234(3) 0.9285(3) 0.3848(3) 0.0701(8) Uani 1 1 d . . . . .
H25A H 0.416632 0.932876 0.366897 0.084 Uiso 1 1 calc R U . . .
H25B H 0.265943 0.914477 0.320781 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2936(4) 1.0361(3) 0.4725(3) 0.0779(9) Uani 1 1 d . . . . .
H26A H 0.201533 1.030596 0.492235 0.094 Uiso 1 1 calc R U . . .
H26B H 0.353423 1.051075 0.535585 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3098(4) 1.1298(3) 0.4423(3) 0.0810(10) Uani 1 1 d . . . . .
H27A H 0.245178 1.117726 0.382712 0.097 Uiso 1 1 calc R U . . .
H27B H 0.399826 1.132466 0.417706 0.097 Uiso 1 1 calc R U . . .
C28 C 0.2887(4) 1.2396(3) 0.5358(3) 0.0809(10) Uani 1 1 d . . . . .
H28A H 0.347398 1.248374 0.597613 0.097 Uiso 1 1 calc R U . . .
H28B H 0.315491 1.297248 0.514927 0.097 Uiso 1 1 calc R U . . .
C29 C 0.8511(4) -0.2512(3) 0.4324(3) 0.0845(10) Uani 1 1 d . . . . .
H29A H 0.909514 -0.242979 0.494106 0.101 Uiso 1 1 calc R U . . .
H29B H 0.878031 -0.192956 0.412341 0.101 Uiso 1 1 calc R U . . .
C30 C 0.8724(4) -0.3582(3) 0.3400(3) 0.0786(9) Uani 1 1 d . . . . .
H30A H 0.818964 -0.413998 0.350912 0.094 Uiso 1 1 calc R U . . .
H30B H 0.966596 -0.372109 0.345888 0.094 Uiso 1 1 calc R U . . .
C31 C 0.1142(3) 0.4159(3) 0.3786(3) 0.0810(10) Uani 1 1 d . . . . .
H31A H 0.134689 0.479198 0.445163 0.122 Uiso 1 1 calc R U . . .
H31B H 0.030687 0.422978 0.345135 0.122 Uiso 1 1 calc R U . . .
H31C H 0.105588 0.352580 0.392778 0.122 Uiso 1 1 calc R U . . .
C32 C 0.8597(4) -0.5230(3) 0.1125(4) 0.0911(11) Uani 1 1 d . . . . .
H32A H 0.840662 -0.537626 0.038158 0.137 Uiso 1 1 calc R U . . .
H32B H 0.951858 -0.536805 0.122947 0.137 Uiso 1 1 calc R U . . .
H32C H 0.800197 -0.569174 0.131410 0.137 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
C31 Si1 C20 110.15(18) . . ?
C31 Si1 C21 110.61(15) . . ?
C20 Si1 C21 108.18(15) . . ?
C31 Si1 C1 109.84(16) . . ?
C20 Si1 C1 108.56(15) . . ?
C21 Si1 C1 109.47(14) . . ?
C30 Si2 C11 113.44(15) . . ?
C30 Si2 C32 106.13(18) . . ?
C11 Si2 C32 108.70(16) . . ?
C30 Si2 C10 110.91(18) . . ?
C11 Si2 C10 111.52(14) . . ?
C32 Si2 C10 105.68(18) . . ?
C2 C1 Si1 114.5(2) . . ?
C2 C1 H1A 108.6 . . ?
Si1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
Si1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C1 115.3(3) . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 112.6(3) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C5 114.8(3) . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C4 112.5(3) . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 116.1(3) . . ?
C5 C6 H6A 108.2 . . ?
C7 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
C7 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C6 C7 C8 112.3(3) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 114.9(3) . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 113.9(3) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 Si2 120.5(3) . . ?
C9 C10 H10A 107.2 . . ?
Si2 C10 H10A 107.2 . . ?
C9 C10 H10B 107.2 . . ?
Si2 C10 H10B 107.2 . . ?
H10A C10 H10B 106.8 . . ?
C12 C11 Si2 114.3(2) . . ?
C12 C11 H11A 108.7 . . ?
Si2 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
Si2 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 115.2(2) . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 114.4(2) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 113.3(2) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 115.3(2) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 113.0(3) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 116.2(3) . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C17 115.3(3) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 113.1(3) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 Si1 116.8(2) . . ?
C19 C20 H20A 108.1 . . ?
Si1 C20 H20A 108.1 . . ?
C19 C20 H20B 108.1 . . ?
Si1 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C22 C21 Si1 116.4(2) . . ?
C22 C21 H21A 108.2 . . ?
Si1 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
Si1 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C21 114.1(3) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 114.8(3) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 C25 114.2(3) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 113.5(3) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 114.2(3) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 113.1(3) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 113.6(3) 2_666 . ?
C29 C28 H28A 108.8 2_666 . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 2_666 . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 114.0(3) 2_666 . ?
C28 C29 H29A 108.8 2_666 . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 2_666 . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 Si2 120.0(2) . . ?
C29 C30 H30A 107.3 . . ?
Si2 C30 H30A 107.3 . . ?
C29 C30 H30B 107.3 . . ?
Si2 C30 H30B 107.3 . . ?
H30A C30 H30B 106.9 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C31 1.868(3) . ?
Si1 C20 1.869(3) . ?
Si1 C21 1.873(3) . ?
Si1 C1 1.875(3) . ?
Si2 C30 1.868(4) . ?
Si2 C11 1.877(3) . ?
Si2 C32 1.883(4) . ?
Si2 C10 1.885(3) . ?
C1 C2 1.525(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.525(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.508(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.526(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.500(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.508(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.529(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.503(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.532(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.521(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.533(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.516(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.517(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.514(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.523(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.516(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.513(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.548(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.525(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.517(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.503(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.520(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.519(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.516(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.550(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.480(5) 2_666 ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.520(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
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
C31 Si1 C1 C2 -171.6(3) . . . . ?
C20 Si1 C1 C2 67.9(3) . . . . ?
C21 Si1 C1 C2 -50.0(3) . . . . ?
Si1 C1 C2 C3 -164.3(3) . . . . ?
C1 C2 C3 C4 68.7(4) . . . . ?
C2 C3 C4 C5 171.8(3) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C4 C5 C6 C7 176.4(3) . . . . ?
C5 C6 C7 C8 -174.0(3) . . . . ?
C6 C7 C8 C9 179.0(3) . . . . ?
C7 C8 C9 C10 -171.3(3) . . . . ?
C8 C9 C10 Si2 -64.5(4) . . . . ?
C30 Si2 C10 C9 -56.5(3) . . . . ?
C11 Si2 C10 C9 70.9(3) . . . . ?
C32 Si2 C10 C9 -171.1(3) . . . . ?
C30 Si2 C11 C12 -178.9(2) . . . . ?
C32 Si2 C11 C12 -61.1(3) . . . . ?
C10 Si2 C11 C12 55.0(3) . . . . ?
Si2 C11 C12 C13 -171.9(2) . . . . ?
C11 C12 C13 C14 76.5(3) . . . . ?
C12 C13 C14 C15 178.2(2) . . . . ?
C13 C14 C15 C16 -172.3(3) . . . . ?
C14 C15 C16 C17 179.3(3) . . . . ?
C15 C16 C17 C18 -168.8(3) . . . . ?
C16 C17 C18 C19 -67.0(4) . . . . ?
C17 C18 C19 C20 179.6(3) . . . . ?
C18 C19 C20 Si1 -177.7(3) . . . . ?
C31 Si1 C20 C19 -70.4(3) . . . . ?
C21 Si1 C20 C19 168.6(3) . . . . ?
C1 Si1 C20 C19 49.9(3) . . . . ?
C31 Si1 C21 C22 54.4(3) . . . . ?
C20 Si1 C21 C22 175.1(2) . . . . ?
C1 Si1 C21 C22 -66.8(3) . . . . ?
Si1 C21 C22 C23 177.4(2) . . . . ?
C21 C22 C23 C24 168.1(3) . . . . ?
C22 C23 C24 C25 179.7(3) . . . . ?
C23 C24 C25 C26 171.2(3) . . . . ?
C24 C25 C26 C27 -177.9(3) . . . . ?
C25 C26 C27 C28 -175.9(3) . . . . ?
C26 C27 C28 C29 -68.2(4) . . . 2_666 ?
C28 C29 C30 Si2 82.6(4) 2_666 . . . ?
C11 Si2 C30 C29 -56.1(3) . . . . ?
C32 Si2 C30 C29 -175.4(3) . . . . ?
C10 Si2 C30 C29 70.3(3) . . . . ?
