#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:59:44 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303589 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/49/7134968.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_7134968
loop_
_publ_author_name
'Szathmári, Balázs'
'Holczbauer, Tamás'
'Balterer, Bence'
'Domján, Attila'
'Volk, Balázs'
'Kovács, Ilona'
'Kelemen, Zsolt'
_publ_section_title
;
 Synthesis and characterization of the first neutral hexacoordinated
 silole complexes.
;
_journal_issue                   82
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              16042
_journal_page_last               16045
_journal_paper_doi               10.1039/d5cc04234h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C58 H42 O4 Si, C4 H8 O, C2 H4 O0.25'
_chemical_formula_sum            'C64 H54 O5.25 Si'
_chemical_formula_weight         935.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-15 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.338(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.7640(3)
_cell_length_b                   14.74850(10)
_cell_length_c                   25.3341(3)
_cell_measurement_reflns_used    40565
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4840
_cell_measurement_theta_min      3.0450
_cell_volume                     9878.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -26.00   0.50    0.26    --  -99.00  61.00  30.00   84
  2  ω    -51.00  25.00   0.50    0.07    --  -47.20  48.00  16.00  152
  3  ω    -68.00 -26.00   0.50    0.26    --  -99.00  61.00-150.00   84
  4  ω    -23.00  28.00   0.50    0.07    --  -47.20  19.00-180.00  102
  5  ω     25.00 120.00   0.50    0.07    --   47.20  77.00-150.00  190
  6  ω     34.00 120.00   0.50    0.07    --   47.20  48.00  16.00  172
  7  ω     25.00 120.00   0.50    0.07    --   47.20  77.00 -90.00  190
  8  ω     25.00 120.00   0.50    0.07    --   47.20  77.00  30.00  190
  9  ω     25.00 120.00   0.50    0.07    --   47.20  77.00  90.00  190
 10  ω     25.00 120.00   0.50    0.07    --   47.20  77.00 150.00  190
 11  ω     91.00 178.00   0.50    0.26    --  105.24  48.00  16.00  174
 12  ω     93.00 177.00   0.50    0.26    --  105.24  45.00 -60.00  168
 13  ω     93.00 178.00   0.50    0.26    --  105.24  30.00  90.00  170
 14  ω     93.00 178.00   0.50    0.26    --  105.24  30.00 150.00  170
 15  ω     33.00 105.00   0.50    0.26    --  105.24 -95.00   0.00  144
 16  ω     33.00 105.00   0.50    0.26    --  105.24 -95.00-150.00  144
 17  ω     19.00  95.00   0.50    0.07    --   47.20-125.00  60.00  152
 18  ω     33.00  99.00   0.50    0.26    --  105.24-125.00 120.00  132
 19  ω     33.00 105.00   0.50    0.26    --  105.24 -95.00 150.00  144
 20  ω     33.00  75.00   0.50    0.26    --  105.24 -61.00 120.00   84
 21  ω     33.00  75.00   0.50    0.26    --  105.24 -61.00 150.00   84
 22  ω     33.00  75.00   0.50    0.26    --  105.24 -61.00  60.00   84
 23  ω     33.00  75.00   0.50    0.26    --  105.24 -61.00  90.00   84
 24  ω     33.00  75.00   0.50    0.26    --  105.24 -61.00   0.00   84
 25  ω    -24.00  58.00   0.50    0.07    --   47.20 -48.00-131.00  164
 26  ω     33.00  75.00   0.50    0.26    --  105.24 -61.00 -90.00   84
 27  ω     33.00  75.00   0.50    0.26    --  105.24 -61.00-150.00   84
 28  ω     33.00  75.00   0.50    0.26    --  105.24 -61.00-120.00   84
 29  ω   -120.00 -74.00   0.50    0.07    --  -47.20-125.00 -60.00   92
 30  ω   -172.00 -82.00   0.50    0.26    --  -99.00 -61.00 -30.00  180
 31  ω   -120.00 -33.00   0.50    0.07    --  -47.20 -48.00-131.00  174
 32  ω   -172.00 -82.00   0.50    0.26    --  -99.00 -61.00-180.00  180
 33  ω   -171.00 -85.00   0.50    0.26    --  -99.00 -48.00-131.00  172
 34  ω   -171.00 -86.00   0.50    0.26    --  -99.00 -45.00 -90.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0506580000
_diffrn_orient_matrix_UB_12      0.0333322000
_diffrn_orient_matrix_UB_13      -0.0503149000
_diffrn_orient_matrix_UB_21      0.0108692000
_diffrn_orient_matrix_UB_22      -0.0518361000
_diffrn_orient_matrix_UB_23      -0.0457198000
_diffrn_orient_matrix_UB_31      -0.0266585000
_diffrn_orient_matrix_UB_32      -0.0843378000
_diffrn_orient_matrix_UB_33      0.0081721000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            74073
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.343
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       plate
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.246
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0770P)²+14.2237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8185
_reflns_number_total             9009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04234h3.cif
_cod_data_source_block           sb223kr1_auto
_cod_depositor_comments
'Adding full bibliography for 7134962--7134969.cif.'
_cod_database_code               7134968
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C58H42O4Si1
_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   0.820
_shelx_estimated_absorpt_t_min   0.731
_diffrn_oxdiff_digest_hkl
;
015ac2ba42180cfa92fbb5c770b4ce774ba49b
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O69(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C71(H71A,H71B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,
 H67B), C68(H68A,H68B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C27(H27), C57(H57), C17(H17), C26(H26), C21(H21), C51(H51),
 C53(H53), C25(H25), C41(H41), C23(H23), C33(H33), C45(H45), C19(H19), C44(H44),
  C24(H24), C56(H56), C20(H20), C50(H50), C63(H63), C43(H43), C54(H54),
 C18(H18), C55(H55), C47(H47), C49(H49), C32(H32), C31(H31), C59(H59), C42(H42),
  C35(H35), C29(H29), C37(H37), C48(H48), C39(H39), C62(H62), C30(H30),
 C61(H61), C38(H38), C60(H60), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.835
_oxdiff_exptl_absorpt_empirical_full_min 0.649
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Si1 Si 0.61837(2) 0.29021(3) 0.61206(2) 0.02596(13) Uani 1 1 d . . . . .
O11 O 0.55472(5) 0.29508(8) 0.60524(6) 0.0288(3) Uani 1 1 d . . . . .
O2 O 0.68336(5) 0.29830(8) 0.62240(6) 0.0288(3) Uani 1 1 d . . . . .
O6 O 0.63738(5) 0.35832(8) 0.67968(5) 0.0284(3) Uani 1 1 d . . . . .
O7 O 0.60719(5) 0.39905(8) 0.57272(6) 0.0291(3) Uani 1 1 d . . . . .
O64 O 0.75118(8) 0.10404(13) 0.99443(8) 0.0680(5) Uani 1 1 d . . . . .
C16 C 0.65262(7) 0.16815(11) 0.71997(8) 0.0280(4) Uani 1 1 d . . . . .
C10 C 0.52973(7) 0.36738(12) 0.60444(8) 0.0286(4) Uani 1 1 d . . . . .
C22 C 0.58128(7) 0.25715(12) 0.47993(8) 0.0286(4) Uani 1 1 d . . . . .
C52 C 0.76174(7) 0.35588(12) 0.63869(9) 0.0317(4) Uani 1 1 d . . . . .
C8 C 0.57896(7) 0.46531(12) 0.57359(8) 0.0293(4) Uani 1 1 d . . . . .
C15 C 0.59930(7) 0.22028(12) 0.54057(8) 0.0277(4) Uani 1 1 d . . . . .
C14 C 0.60449(6) 0.13111(12) 0.55338(8) 0.0275(4) Uani 1 1 d . . . . .
C5 C 0.67025(7) 0.42334(12) 0.69800(8) 0.0296(4) Uani 1 1 d . . . . .
C9 C 0.54084(7) 0.45265(12) 0.58987(8) 0.0310(4) Uani 1 1 d . . . . .
H9 H 0.521787 0.503531 0.591127 0.037 Uiso 1 1 calc R U . . .
C46 C 0.48927(7) 0.35349(12) 0.62198(8) 0.0299(4) Uani 1 1 d . . . . .
C4 C 0.71020(7) 0.42746(12) 0.68410(8) 0.0322(4) Uani 1 1 d . . . . .
H4 H 0.733566 0.476266 0.698773 0.039 Uiso 1 1 calc R U . . .
C13 C 0.62254(6) 0.10724(12) 0.61776(8) 0.0274(4) Uani 1 1 d . . . . .
C34 C 0.59695(7) 0.05741(12) 0.50981(8) 0.0311(4) Uani 1 1 d . . . . .
C3 C 0.71657(7) 0.36091(12) 0.64887(8) 0.0291(4) Uani 1 1 d . . . . .
C12 C 0.63186(6) 0.17807(12) 0.65499(8) 0.0273(4) Uani 1 1 d . . . . .
C28 C 0.63340(7) 0.01092(12) 0.63735(8) 0.0290(4) Uani 1 1 d . . . . .
C27 C 0.61028(7) 0.32022(13) 0.46746(9) 0.0328(4) Uani 1 1 d . . . . .
H27 H 0.642305 0.338024 0.498216 0.039 Uiso 1 1 calc R U . . .
C57 C 0.76057(7) 0.29827(14) 0.59421(9) 0.0358(4) Uani 1 1 d . . . . .
H57 H 0.730730 0.264954 0.570334 0.043 Uiso 1 1 calc R U . . .
C58 C 0.66069(8) 0.49345(13) 0.73365(8) 0.0354(4) Uani 1 1 d . . . . .
C40 C 0.59143(7) 0.55477(13) 0.55750(8) 0.0323(4) Uani 1 1 d . . . . .
C17 C 0.70267(8) 0.19218(13) 0.75771(9) 0.0365(4) Uani 1 1 d . . . . .
H17 H 0.723183 0.215482 0.741130 0.044 Uiso 1 1 calc R U . . .
C26 C 0.59332(8) 0.35716(14) 0.41137(9) 0.0386(5) Uani 1 1 d . . . . .
H26 H 0.614145 0.398604 0.403844 0.046 Uiso 1 1 calc R U . . .
C21 C 0.62352(8) 0.13661(14) 0.74640(9) 0.0366(4) Uani 1 1 d . . . . .
H21 H 0.589269 0.119955 0.722056 0.044 Uiso 1 1 calc R U . . .
C51 C 0.49224(8) 0.28046(14) 0.65792(10) 0.0390(5) Uani 1 1 d . . . . .
H51 H 0.519613 0.239031 0.669812 0.047 Uiso 1 1 calc R U . . .
C53 C 0.80611(8) 0.40390(14) 0.67382(10) 0.0395(5) Uani 1 1 d . . . . .
H53 H 0.807424 0.443514 0.704073 0.047 Uiso 1 1 calc R U . . .
C25 C 0.54644(8) 0.33433(15) 0.36626(9) 0.0410(5) Uani 1 1 d . . . . .
H25 H 0.534491 0.360718 0.327959 0.049 Uiso 1 1 calc R U . . .
C41 C 0.55958(8) 0.62977(14) 0.54676(10) 0.0400(5) Uani 1 1 d . . . . .
H41 H 0.528631 0.623555 0.548766 0.048 Uiso 1 1 calc R U . . .
C23 C 0.53442(7) 0.23366(14) 0.43340(9) 0.0352(4) Uani 1 1 d . . . . .
H23 H 0.513992 0.190230 0.440047 0.042 Uiso 1 1 calc R U . . .
C33 C 0.67990(8) -0.02671(14) 0.65044(10) 0.0413(5) Uani 1 1 d . . . . .
H33 H 0.704668 0.009357 0.646575 0.050 Uiso 1 1 calc R U . . .
C45 C 0.63654(8) 0.56554(14) 0.55429(9) 0.0379(4) Uani 1 1 d . . . . .
H45 H 0.658329 0.514966 0.561338 0.045 Uiso 1 1 calc R U . . .
C19 C 0.69359(9) 0.15162(14) 0.84406(9) 0.0445(5) Uani 1 1 d . . . . .
H19 H 0.707482 0.145744 0.885965 0.053 Uiso 1 1 calc R U . . .
C44 C 0.65014(8) 0.64917(15) 0.54094(10) 0.0439(5) Uani 1 1 d . . . . .
H44 H 0.681051 0.655815 0.538903 0.053 Uiso 1 1 calc R U . . .
C24 C 0.51712(8) 0.27246(15) 0.37766(9) 0.0417(5) Uani 1 1 d . . . . .
H24 H 0.484732 0.256353 0.346934 0.050 Uiso 1 1 calc R U . . .
C56 C 0.80260(8) 0.28955(15) 0.58480(10) 0.0439(5) Uani 1 1 d . . . . .
H56 H 0.801355 0.251144 0.554044 0.053 Uiso 1 1 calc R U . . .
C20 C 0.64382(9) 0.12919(15) 0.80766(10) 0.0442(5) Uani 1 1 d . . . . .
H20 H 0.623174 0.108406 0.824724 0.053 Uiso 1 1 calc R U . . .
C50 C 0.45578(8) 0.26728(15) 0.67664(10) 0.0428(5) Uani 1 1 d . . . . .
H50 H 0.458544 0.217463 0.701730 0.051 Uiso 1 1 calc R U . . .
C63 C 0.61888(9) 0.48385(16) 0.74387(10) 0.0439(5) Uani 1 1 d . . . . .
H63 H 0.598945 0.430355 0.731265 0.053 Uiso 1 1 calc R U . . .
C43 C 0.61831(9) 0.72301(14) 0.53059(11) 0.0470(5) Uani 1 1 d . . . . .
H43 H 0.627531 0.780517 0.521694 0.056 Uiso 1 1 calc R U . . .
C54 C 0.84799(8) 0.39351(16) 0.66437(12) 0.0489(6) Uani 1 1 d . . . . .
H54 H 0.878160 0.425766 0.688541 0.059 Uiso 1 1 calc R U . . .
C18 C 0.72299(9) 0.18282(15) 0.81857(10) 0.0440(5) Uani 1 1 d . . . . .
H18 H 0.757447 0.197927 0.843146 0.053 Uiso 1 1 calc R U . . .
C55 C 0.84657(8) 0.33674(16) 0.62016(12) 0.0486(5) Uani 1 1 d . . . . .
H55 H 0.875591 0.330121 0.614053 0.058 Uiso 1 1 calc R U . . .
C47 C 0.44899(9) 0.41303(16) 0.60519(12) 0.0483(6) Uani 1 1 d . . . . .
H47 H 0.446457 0.463950 0.581004 0.058 Uiso 1 1 calc R U . . .
C49 C 0.41560(8) 0.32583(15) 0.65915(11) 0.0446(5) Uani 1 1 d . . . . .
H49 H 0.390232 0.316373 0.671438 0.054 Uiso 1 1 calc R U . . .
C32 C 0.69115(9) -0.11592(15) 0.66909(11) 0.0492(6) Uani 1 1 d . . . . .
H32 H 0.723483 -0.140064 0.678189 0.059 Uiso 1 1 calc R U . . .
C31 C 0.65603(10) -0.16917(14) 0.67444(11) 0.0504(6) Uani 1 1 d . . . . .
H31 H 0.663497 -0.230653 0.686473 0.061 Uiso 1 1 calc R U . . .
C59 C 0.68992(11) 0.57114(16) 0.75373(11) 0.0546(6) Uani 1 1 d . . . . .
H59 H 0.719047 0.578398 0.747899 0.066 Uiso 1 1 calc R U . . .
O69 O 0.500000 0.1278(2) 0.250000 0.0321(8) Uani 0.5 2 d S T P . .
C42 C 0.57319(9) 0.71307(14) 0.53319(11) 0.0481(5) Uani 1 1 d . . . . .
H42 H 0.551363 0.763714 0.525628 0.058 Uiso 1 1 calc R U . . .
C35 C 0.62898(10) 0.04867(17) 0.48486(11) 0.0524(6) Uani 1 1 d . . . . .
H35 H 0.655604 0.091199 0.494644 0.063 Uiso 1 1 calc R U . . .
C29 C 0.59864(9) -0.04361(16) 0.64401(13) 0.0559(7) Uani 1 1 d . . . . .
H29 H 0.566525 -0.019547 0.635974 0.067 Uiso 1 1 calc R U . . .
C37 C 0.58443(12) -0.08166(16) 0.42934(11) 0.0609(7) Uani 1 1 d . . . . .
H37 H 0.580185 -0.128711 0.401822 0.073 Uiso 1 1 calc R U . . .
C48 C 0.41263(10) 0.39835(17) 0.62357(14) 0.0605(7) Uani 1 1 d . . . . .
H48 H 0.384955 0.439147 0.611431 0.073 Uiso 1 1 calc R U . . .
C39 C 0.55912(10) -0.00670(18) 0.49511(13) 0.0600(7) Uani 1 1 d . . . . .
H39 H 0.537914 -0.004947 0.513918 0.072 Uiso 1 1 calc R U . . .
C62 C 0.60608(11) 0.55166(19) 0.77228(12) 0.0595(7) Uani 1 1 d . . . . .
H62 H 0.577277 0.544805 0.778795 0.071 Uiso 1 1 calc R U . . .
C70 C 0.51247(14) -0.02576(17) 0.27996(12) 0.0745(9) Uani 1 1 d . . . . .
H70A H 0.548864 -0.038145 0.293933 0.089 Uiso 1 1 calc R U . . .
H70B H 0.498573 -0.072935 0.296187 0.089 Uiso 1 1 calc R U . . .
C30 C 0.60998(11) -0.13325(17) 0.66232(15) 0.0679(8) Uani 1 1 d . . . . .
H30 H 0.585507 -0.169832 0.666441 0.081 Uiso 1 1 calc R U . . .
C61 C 0.63498(14) 0.62889(18) 0.79108(13) 0.0694(8) Uani 1 1 d . . . . .
H61 H 0.625929 0.675711 0.810153 0.083 Uiso 1 1 calc R U . . .
C38 C 0.55171(12) -0.07347(19) 0.45334(13) 0.0690(8) Uani 1 1 d . . . . .
H38 H 0.523811 -0.113717 0.441325 0.083 Uiso 1 1 calc R U . . .
C60 C 0.67666(14) 0.63828(17) 0.78233(13) 0.0726(9) Uani 1 1 d . . . . .
H60 H 0.696828 0.691382 0.795974 0.087 Uiso 1 1 calc R U . . .
C36 C 0.62322(14) -0.0211(2) 0.44559(14) 0.0729(8) Uani 1 1 d . . . . .
H36 H 0.646523 -0.026889 0.429825 0.087 Uiso 1 1 calc R U . . .
C71 C 0.50544(13) 0.0646(2) 0.29934(14) 0.0708(8) Uani 1 1 d . . . . .
H71A H 0.535021 0.081674 0.337099 0.085 Uiso 1 1 calc R U . . .
H71B H 0.474744 0.066193 0.305134 0.085 Uiso 1 1 calc R U . . .
C65 C 0.76692(14) 0.01183(19) 1.00700(17) 0.0784(10) Uani 1 1 d . . . . .
H65A H 0.799438 0.002578 1.005926 0.094 Uiso 1 1 calc R U . . .
H65B H 0.741259 -0.028961 0.977480 0.094 Uiso 1 1 calc R U . . .
C66 C 0.77290(12) -0.0074(2) 1.06917(17) 0.0835(10) Uani 1 1 d . . . . .
H66A H 0.745426 -0.047102 1.067363 0.100 Uiso 1 1 calc R U . . .
H66B H 0.805883 -0.036372 1.094491 0.100 Uiso 1 1 calc R U . . .
C67 C 0.76995(17) 0.0822(3) 1.09149(17) 0.0961(12) Uani 1 1 d . . . . .
H67A H 0.744366 0.082259 1.106223 0.115 Uiso 1 1 calc R U . . .
H67B H 0.803065 0.098769 1.124832 0.115 Uiso 1 1 calc R U . . .
C68 C 0.7567(3) 0.1438(3) 1.04598(18) 0.162(3) Uani 1 1 d . . . . .
H68A H 0.724530 0.173412 1.038672 0.194 Uiso 1 1 calc R U . . .
H68B H 0.783072 0.191325 1.058019 0.194 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'
O O 0.0492 0.0322 '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
O11 Si1 O2 173.52(6) . . ?
O11 Si1 O6 85.90(6) . . ?
O11 Si1 O7 89.58(6) . . ?
O11 Si1 C15 95.00(7) . . ?
O11 Si1 C12 91.47(7) . . ?
O2 Si1 O6 88.75(6) . . ?
O2 Si1 O7 86.38(6) . . ?
O2 Si1 C15 90.29(7) . . ?
O2 Si1 C12 92.45(7) . . ?
O6 Si1 O7 85.96(6) . . ?
O6 Si1 C15 178.76(7) . . ?
O6 Si1 C12 92.76(7) . . ?
O7 Si1 C15 93.20(7) . . ?
O7 Si1 C12 178.29(8) . . ?
C12 Si1 C15 88.06(8) . . ?
C10 O11 Si1 126.75(12) . . ?
C3 O2 Si1 128.76(12) . . ?
C5 O6 Si1 126.74(12) . . ?
C8 O7 Si1 127.37(12) . . ?
C68 O64 C65 108.2(3) . . ?
C17 C16 C12 120.46(16) . . ?
C21 C16 C12 122.27(17) . . ?
C21 C16 C17 117.26(18) . . ?
O11 C10 C9 122.90(16) . . ?
O11 C10 C46 115.02(16) . . ?
C9 C10 C46 122.06(16) . . ?
C27 C22 C15 120.77(17) . . ?
C23 C22 C15 122.11(17) . . ?
C23 C22 C27 117.08(17) . . ?
C57 C52 C3 118.78(17) . . ?
C57 C52 C53 119.15(18) . . ?
C53 C52 C3 122.02(18) . . ?
O7 C8 C9 121.95(16) . . ?
O7 C8 C40 114.93(16) . . ?
C9 C8 C40 123.09(16) . . ?
C22 C15 Si1 126.06(13) . . ?
C14 C15 Si1 110.13(14) . . ?
C14 C15 C22 123.81(17) . . ?
C15 C14 C13 115.71(16) . . ?
C15 C14 C34 124.89(17) . . ?
C34 C14 C13 119.27(15) . . ?
O6 C5 C4 122.41(16) . . ?
O6 C5 C58 114.20(16) . . ?
C4 C5 C58 123.37(17) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.80(17) . . ?
C8 C9 H9 119.1 . . ?
C51 C46 C10 119.37(16) . . ?
C47 C46 C10 121.99(18) . . ?
C47 C46 C51 118.61(18) . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 120.99(17) . . ?
C3 C4 H4 119.5 . . ?
C12 C13 C14 115.66(16) . . ?
C12 C13 C28 124.20(16) . . ?
C28 C13 C14 119.90(15) . . ?
C35 C34 C14 120.67(18) . . ?
C35 C34 C39 117.6(2) . . ?
C39 C34 C14 121.63(19) . . ?
O2 C3 C52 114.36(16) . . ?
O2 C3 C4 122.52(17) . . ?
C4 C3 C52 123.12(17) . . ?
C16 C12 Si1 126.10(13) . . ?
C13 C12 Si1 110.44(13) . . ?
C13 C12 C16 123.35(16) . . ?
C33 C28 C13 120.17(17) . . ?
C29 C28 C13 122.40(17) . . ?
C29 C28 C33 117.42(18) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.45(19) . . ?
C26 C27 H27 119.3 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.4(2) . . ?
C56 C57 H57 119.8 . . ?
C63 C58 C5 118.74(18) . . ?
C59 C58 C5 122.39(19) . . ?
C59 C58 C63 118.72(19) . . ?
C41 C40 C8 121.71(18) . . ?
C45 C40 C8 119.32(17) . . ?
C45 C40 C41 118.96(18) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.44(19) . . ?
C18 C17 H17 119.3 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.54(19) . . ?
C25 C26 H26 119.7 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.04(19) . . ?
C20 C21 H21 119.5 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.72(19) . . ?
C50 C51 H51 119.6 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(2) . . ?
C54 C53 H53 120.1 . . ?
C26 C25 H25 120.5 . . ?
C26 C25 C24 118.94(19) . . ?
C24 C25 H25 120.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.22(18) . . ?
C24 C23 H23 119.4 . . ?
C28 C33 H33 119.3 . . ?
C28 C33 C32 121.4(2) . . ?
C32 C33 H33 119.3 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.88(19) . . ?
C44 C45 H45 119.6 . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 118.9(2) . . ?
C18 C19 H19 120.5 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.6(2) . . ?
C43 C44 H44 120.2 . . ?
C25 C24 C23 120.74(19) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C57 C56 H56 119.9 . . ?
C57 C56 C55 120.1(2) . . ?
C55 C56 H56 119.9 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C51 C50 H50 119.8 . . ?
C49 C50 C51 120.3(2) . . ?
C49 C50 H50 119.8 . . ?
C58 C63 H63 119.8 . . ?
C62 C63 C58 120.5(2) . . ?
C62 C63 H63 119.8 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.1(2) . . ?
C42 C43 H43 119.9 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.9(2) . . ?
C55 C54 H54 119.6 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C56 C55 H55 120.1 . . ?
C54 C55 C56 119.7(2) . . ?
C54 C55 H55 120.1 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C50 C49 H49 120.5 . . ?
C50 C49 C48 119.0(2) . . ?
C48 C49 H49 120.5 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.3(2) . . ?
C31 C32 H32 119.8 . . ?
C32 C31 H31 120.3 . . ?
C32 C31 C30 119.4(2) . . ?
C30 C31 H31 120.3 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(2) . . ?
C60 C59 H59 120.0 . . ?
C71 O69 C71 103.6(3) 2_655 . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(2) . . ?
C43 C42 H42 119.8 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(2) . . ?
C30 C29 H29 119.5 . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 118.9(2) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.3(2) . . ?
C49 C48 H48 119.3 . . ?
C34 C39 H39 119.5 . . ?
C34 C39 C38 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.1(3) . . ?
C61 C62 H62 120.0 . . ?
C70 C70 H70A 110.4 2_655 . ?
C70 C70 H70B 110.4 2_655 . ?
C70 C70 C71 106.7(2) 2_655 . ?
H70A C70 H70B 108.6 . . ?
C71 C70 H70A 110.4 . . ?
C71 C70 H70B 110.4 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0(2) . . ?
C60 C61 H61 120.0 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.7(2) . . ?
C61 C60 H60 119.6 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
O69 C71 H71A 110.7 . . ?
O69 C71 H71B 110.7 . . ?
C70 C71 O69 105.2(2) . . ?
C70 C71 H71A 110.7 . . ?
C70 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
O64 C65 H65A 110.5 . . ?
O64 C65 H65B 110.5 . . ?
O64 C65 C66 106.1(2) . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
C65 C66 H66A 111.1 . . ?
C65 C66 H66B 111.1 . . ?
H66A C66 H66B 109.0 . . ?
C67 C66 C65 103.5(3) . . ?
C67 C66 H66A 111.1 . . ?
C67 C66 H66B 111.1 . . ?
C66 C67 H67A 110.0 . . ?
C66 C67 H67B 110.0 . . ?
H67A C67 H67B 108.4 . . ?
C68 C67 C66 108.6(3) . . ?
C68 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
O64 C68 C67 112.3(3) . . ?
O64 C68 H68A 109.2 . . ?
O64 C68 H68B 109.2 . . ?
C67 C68 H68A 109.2 . . ?
C67 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
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 O11 1.8230(13) . ?
Si1 O2 1.8329(13) . ?
Si1 O6 1.8366(13) . ?
Si1 O7 1.8376(13) . ?
Si1 C15 1.9293(19) . ?
Si1 C12 1.9178(18) . ?
O11 C10 1.295(2) . ?
O2 C3 1.293(2) . ?
O6 C5 1.294(2) . ?
O7 C8 1.296(2) . ?
O64 C65 1.426(4) . ?
O64 C68 1.371(4) . ?
C16 C12 1.476(3) . ?
C16 C17 1.397(3) . ?
C16 C21 1.396(3) . ?
C10 C9 1.393(3) . ?
C10 C46 1.477(3) . ?
C22 C15 1.479(3) . ?
C22 C27 1.400(3) . ?
C22 C23 1.395(3) . ?
C52 C3 1.483(3) . ?
C52 C57 1.399(3) . ?
C52 C53 1.399(3) . ?
C8 C9 1.386(3) . ?
C8 C40 1.478(3) . ?
C15 C14 1.346(3) . ?
C14 C13 1.506(3) . ?
C14 C34 1.491(3) . ?
C5 C4 1.388(3) . ?
C5 C58 1.484(3) . ?
C9 H9 0.9500 . ?
C46 C51 1.387(3) . ?
C46 C47 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.397(3) . ?
C13 C12 1.348(3) . ?
C13 C28 1.490(2) . ?
C34 C35 1.370(3) . ?
C34 C39 1.384(3) . ?
C28 C33 1.383(3) . ?
C28 C29 1.381(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.383(3) . ?
C58 C63 1.390(3) . ?
C58 C59 1.386(3) . ?
C40 C41 1.400(3) . ?
C40 C45 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.387(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.383(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C19 C18 1.383(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(3) . ?
C24 H24 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.387(3) . ?
C20 H20 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.373(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.384(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.382(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(4) . ?
C18 H18 0.9500 . ?
C55 H55 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.378(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.375(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.363(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.366(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(3) . ?
O69 C71 1.507(4) . ?
O69 C71 1.506(4) 2_655 ?
C42 H42 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.370(4) . ?
C37 C36 1.365(4) . ?
C48 H48 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.387(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.374(4) . ?
C70 C70 1.349(5) 2_655 ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.468(4) . ?
C30 H30 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.364(4) . ?
C38 H38 0.9500 . ?
C60 H60 0.9500 . ?
C36 H36 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.528(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.455(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.376(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
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
Si1 O11 C10 C9 21.2(2) . . . . ?
Si1 O11 C10 C46 -157.02(12) . . . . ?
Si1 O2 C3 C52 -168.27(12) . . . . ?
Si1 O2 C3 C4 11.8(3) . . . . ?
Si1 O6 C5 C4 -27.5(2) . . . . ?
Si1 O6 C5 C58 151.19(13) . . . . ?
Si1 O7 C8 C9 -20.6(3) . . . . ?
Si1 O7 C8 C40 157.93(13) . . . . ?
Si1 C15 C14 C13 0.79(19) . . . . ?
Si1 C15 C14 C34 -175.11(14) . . . . ?
O11 Si1 O6 C5 -141.89(14) . . . . ?
O11 Si1 O7 C8 31.50(15) . . . . ?
O11 C10 C9 C8 1.8(3) . . . . ?
O11 C10 C46 C51 24.2(2) . . . . ?
O11 C10 C46 C47 -157.9(2) . . . . ?
O2 Si1 O6 C5 34.44(14) . . . . ?
O2 Si1 O7 C8 -143.42(15) . . . . ?
O6 Si1 O11 C10 54.49(14) . . . . ?
O6 Si1 O2 C3 -26.81(15) . . . . ?
O6 Si1 O7 C8 -54.42(15) . . . . ?
O6 C5 C4 C3 0.4(3) . . . . ?
O6 C5 C58 C63 -0.1(3) . . . . ?
O6 C5 C58 C59 -175.7(2) . . . . ?
O7 Si1 O11 C10 -31.50(15) . . . . ?
O7 Si1 O2 C3 59.22(15) . . . . ?
O7 Si1 O6 C5 -52.02(14) . . . . ?
O7 C8 C9 C10 -2.0(3) . . . . ?
O7 C8 C40 C41 169.21(18) . . . . ?
O7 C8 C40 C45 -12.4(3) . . . . ?
O64 C65 C66 C67 -11.4(4) . . . . ?
C16 C17 C18 C19 -1.9(3) . . . . ?
C16 C21 C20 C19 -0.9(3) . . . . ?
C10 C46 C51 C50 177.94(19) . . . . ?
C10 C46 C47 C48 -178.7(2) . . . . ?
C22 C15 C14 C13 -178.98(15) . . . . ?
C22 C15 C14 C34 5.1(3) . . . . ?
C22 C27 C26 C25 1.7(3) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C52 C57 C56 C55 1.1(3) . . . . ?
C52 C53 C54 C55 0.6(3) . . . . ?
C8 C40 C41 C42 178.4(2) . . . . ?
C8 C40 C45 C44 -178.19(19) . . . . ?
C15 Si1 O11 C10 -124.67(15) . . . . ?
C15 Si1 O2 C3 152.41(15) . . . . ?
C15 Si1 O7 C8 126.49(15) . . . . ?
C15 C22 C27 C26 -178.23(17) . . . . ?
C15 C22 C23 C24 176.67(18) . . . . ?
C15 C14 C13 C12 -0.7(2) . . . . ?
C15 C14 C13 C28 -175.20(16) . . . . ?
C15 C14 C34 C35 66.3(3) . . . . ?
C15 C14 C34 C39 -116.7(2) . . . . ?
C14 C13 C12 Si1 0.18(19) . . . . ?
C14 C13 C12 C16 -176.27(15) . . . . ?
C14 C13 C28 C33 84.1(2) . . . . ?
C14 C13 C28 C29 -96.8(2) . . . . ?
C14 C34 C35 C36 178.1(2) . . . . ?
C14 C34 C39 C38 178.3(2) . . . . ?
C5 C4 C3 O2 7.5(3) . . . . ?
C5 C4 C3 C52 -172.41(17) . . . . ?
C5 C58 C63 C62 -174.2(2) . . . . ?
C5 C58 C59 C60 174.3(2) . . . . ?
C9 C10 C46 C51 -154.00(19) . . . . ?
C9 C10 C46 C47 23.9(3) . . . . ?
C9 C8 C40 C41 -12.3(3) . . . . ?
C9 C8 C40 C45 166.13(19) . . . . ?
C46 C10 C9 C8 179.83(17) . . . . ?
C46 C51 C50 C49 0.9(3) . . . . ?
C46 C47 C48 C49 0.8(4) . . . . ?
C4 C5 C58 C63 178.54(19) . . . . ?
C4 C5 C58 C59 3.0(3) . . . . ?
C13 C14 C34 C35 -109.5(2) . . . . ?
C13 C14 C34 C39 67.6(3) . . . . ?
C13 C28 C33 C32 179.6(2) . . . . ?
C13 C28 C29 C30 179.9(3) . . . . ?
C34 C14 C13 C12 175.47(16) . . . . ?
C34 C14 C13 C28 0.9(2) . . . . ?
C34 C35 C36 C37 1.9(5) . . . . ?
C34 C39 C38 C37 5.3(5) . . . . ?
C3 C52 C57 C56 -177.82(18) . . . . ?
C3 C52 C53 C54 176.87(19) . . . . ?
C12 Si1 O11 C10 147.15(15) . . . . ?
C12 Si1 O2 C3 -119.53(15) . . . . ?
C12 Si1 O6 C5 126.83(15) . . . . ?
C12 C16 C17 C18 -179.49(18) . . . . ?
C12 C16 C21 C20 -179.07(18) . . . . ?
C12 C13 C28 C33 -89.9(2) . . . . ?
C12 C13 C28 C29 89.2(3) . . . . ?
C28 C13 C12 Si1 174.44(14) . . . . ?
C28 C13 C12 C16 -2.0(3) . . . . ?
C28 C33 C32 C31 0.6(4) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C27 C22 C15 Si1 55.8(2) . . . . ?
C27 C22 C15 C14 -124.5(2) . . . . ?
C27 C22 C23 C24 -1.1(3) . . . . ?
C27 C26 C25 C24 -1.4(3) . . . . ?
C57 C52 C3 O2 12.1(2) . . . . ?
C57 C52 C3 C4 -167.95(18) . . . . ?
C57 C52 C53 C54 -0.3(3) . . . . ?
C57 C56 C55 C54 -0.9(4) . . . . ?
C58 C5 C4 C3 -178.08(17) . . . . ?
C58 C63 C62 C61 -0.5(4) . . . . ?
C58 C59 C60 C61 0.0(5) . . . . ?
C40 C8 C9 C10 179.57(17) . . . . ?
C40 C41 C42 C43 -0.5(4) . . . . ?
C40 C45 C44 C43 -0.1(3) . . . . ?
C17 C16 C12 Si1 -69.0(2) . . . . ?
C17 C16 C12 C13 106.9(2) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
C26 C25 C24 C23 -0.1(3) . . . . ?
C21 C16 C12 Si1 109.71(18) . . . . ?
C21 C16 C12 C13 -74.4(2) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C51 C46 C47 C48 -0.8(4) . . . . ?
C51 C50 C49 C48 -1.0(4) . . . . ?
C53 C52 C3 O2 -165.09(17) . . . . ?
C53 C52 C3 C4 14.9(3) . . . . ?
C53 C52 C57 C56 -0.5(3) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C41 C40 C45 C44 0.3(3) . . . . ?
C23 C22 C15 Si1 -121.95(18) . . . . ?
C23 C22 C15 C14 57.8(3) . . . . ?
C23 C22 C27 C26 -0.4(3) . . . . ?
C33 C28 C29 C30 -1.0(4) . . . . ?
C33 C32 C31 C30 -1.2(4) . . . . ?
C45 C40 C41 C42 0.0(3) . . . . ?
C45 C44 C43 C42 -0.4(4) . . . . ?
C44 C43 C42 C41 0.7(4) . . . . ?
C20 C19 C18 C17 0.6(3) . . . . ?
C50 C49 C48 C47 0.2(4) . . . . ?
C63 C58 C59 C60 -1.3(4) . . . . ?
C63 C62 C61 C60 -0.7(4) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C47 C46 C51 C50 0.0(3) . . . . ?
C32 C31 C30 C29 0.8(5) . . . . ?
C59 C58 C63 C62 1.6(3) . . . . ?
C35 C34 C39 C38 -4.5(4) . . . . ?
C29 C28 C33 C32 0.5(3) . . . . ?
C39 C34 C35 C36 1.0(4) . . . . ?
C62 C61 C60 C59 1.0(5) . . . . ?
C70 C70 C71 O69 -29.8(5) 2_655 . . . ?
C38 C37 C36 C35 -1.2(5) . . . . ?
C36 C37 C38 C39 -2.3(4) . . . . ?
C71 O69 C71 C70 10.39(17) 2_655 . . . ?
C65 O64 C68 C67 -6.7(6) . . . . ?
C65 C66 C67 C68 7.7(5) . . . . ?
C66 C67 C68 O64 -1.0(7) . . . . ?
C68 O64 C65 C66 11.2(4) . . . . ?
