#------------------------------------------------------------------------------
#$Date: 2020-08-07 02:21:48 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038646.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_4038646
loop_
_publ_author_name
'Fortunato, Moustapha'
'Gimbert, Yves'
'Rousset, Elodie'
'Lameiras, Pedro'
'Martinez, Agathe'
'Gatard, Sylvain'
'Plantier-Royon, Richard'
'Jaroschik, Florian'
_publ_section_title
;
 Diastereoselective synthesis of axially chiral xylose-derived
 1,3-disubstituted alkoxyallenes: scope, structure and mechanism.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01240
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety
'0.75(C27 H56 O5 Si3), 1(O), 0.25(C27 H55 O5 Si3)'
_chemical_formula_sum            'C27 H55.75 O6 Si3'
_chemical_formula_weight         560.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.8580(16)
_cell_length_b                   31.257(6)
_cell_length_c                   28.576(6)
_cell_measurement_reflns_used    2273
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.879
_cell_measurement_theta_min      0.407
_cell_volume                     7019(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710751
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.1282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            146852
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         1.303
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XDS (Kabsch, 1993) was used for absorption correction. 
No further details are reported by XDS.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2462
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.894
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 12288 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1454
_refine_ls_number_reflns         39535
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2594
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                33188
_reflns_number_total             39535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01240_si_002.cif
_cod_data_source_block           er-19mfolter-tri
_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/ACS/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               4038646
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.067
_shelx_estimated_absorpt_t_min   0.012
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6370(19)
 0.3630(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{O7A, O7}
{C78A, C78}
{O17, O17A}
4. Restrained distances
 C18-C21 = C18-C19
 1.5 with sigma of 0.01
 C24-C27 = C24-C25
 1.5 with sigma of 0.01
 C27-C26 = C26-C25 = C25-C27
 2.4602 with sigma of 0.001
 C39-C41
 1.35432 with sigma of 0.005
5. Uiso/Uaniso restraints and constraints
C79 \\sim C79A \\sim C80 \\sim C80A \\sim C81 \\sim C81A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C108) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C81A) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O17) = Uanis(O17A)
Uanis(C87) = Uanis(C87A)
Uanis(C88) = Uanis(C88A)
Uanis(C89) = Uanis(C89A)
Uanis(C90) = Uanis(C90A)
Uanis(O7A) = Uanis(O7)
Uanis(C33A) = Uanis(C33)
Uanis(C34A) = Uanis(C34)
Uanis(C35A) = Uanis(C35)
Uanis(C36A) = Uanis(C36)
Uanis(C78A) = Uanis(C78)
Uanis(O8W) = Uanis(O10W) = Uanis(O12W) = Uanis(O7W) = Uanis(O9W) = Uanis(O14W)
= Uanis(O6W) = Uanis(O2W) = Uanis(O17W) = Uanis(O16W) = Uanis(O11W) =
Uanis(O4W) = Uanis(O5W) = Uanis(O13W) = Uanis(O18W) = Uanis(O15W) = Uanis(O1W)
= Uanis(O3W)
6. Same fragment restrains
{O7A, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O7, C33, C34, C35, C36}
{C78A, C79A, C80A, C81A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C78, C79, C80, C81}
{O17, C87, C88, C89, C90} sigma for 1-2: 0.02, 1-3: 0.04
as
{O17A, C87A, C88A, C89A, C90A}
7. Others
 1*[Sof(O8W)]+1*[Sof(O10W)]+3*[Sof(O7W)+Sof(O14W)+Sof(O4W)]+1*[Sof(O9W)]+1*
 [Sof(O12W)]+1*[Sof(O6W)]+1*[Sof(O2W)]+1*[Sof(O17W)]+1*[Sof(O16W)]+1*
 [Sof(O11W)]+1*[Sof(O5W)]+2*[Sof(O13W)+Sof(O15W)]+2*[Sof(O1W)+Sof(O18W)]+1*
 [Sof(O3W)]=4 with esd of 0.0001
 Sof(O7A)=Sof(H28A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(O7)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=Sof(H28)=FVAR(1)
 Sof(C78A)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80A)=Sof(H80D)=
 Sof(H80E)=Sof(H80F)=Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=1-FVAR(2)
 Sof(C78)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=FVAR(2)
 Sof(O17A)=Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(C89A)=Sof(H89A)=Sof(C90A)=
 Sof(H90A)=Sof(H90B)=Sof(H90C)=1-FVAR(3)
 Sof(O17)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90D)=
 Sof(H90E)=Sof(H90F)=FVAR(3)
 Sof(O7W)=Sof(O14W)=Sof(O4W)=FVAR(6)
 Sof(O13W)=Sof(O15W)=FVAR(15)
 Sof(O1W)=Sof(O18W)=FVAR(16)
8.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C28(H28), C28(H28A), C29(H29), C30(H30),
 C31(H31), C55(H55), C56(H56), C57(H57), C58(H58), C83(H83), C84(H84), C85(H85)
8.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C32(H32A,H32B), C59(H59A,H59B), C86(H86A,H86B)
8.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C35(H35), C6(H6), C8(H8), C33A(H33A), C35A(H35A), C60(H60),
 C62(H62), C87A(H87A), C89A(H89A), C87(H87), C89(H89)
8.d Idealised Me refined with riding coordinates:
 C36(H36A,H36B,H36C), C15(H15A,H15B,H15C), C36A(H36D,H36E,H36F), C67(H67A,H67B,
 H67C), C90A(H90A,H90B,H90C), C90(H90D,H90E,H90F)
8.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10Y,H,HA), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,
 H81B,H81C), C79A(H79D,H79E,H79F), C80A(H80D,H80E,H80F), C81A(H81D,H81E,H81F),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C103(H10J,
 H10K,H10L), C104(H10M,H10N,H10O), C106(H10P,H10Q,H10R), C107(H10S,H10T,H10U),
 C108(H10V,H10W,H10X)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.3783(3) 0.32092(7) 0.40219(6) 0.0570(4) Uani 1 1 d . . . . .
Si2 Si 0.2166(3) 0.40556(7) 0.53681(6) 0.0512(4) Uani 1 1 d . . . . .
Si3 Si 0.3538(3) 0.32068(8) 0.67574(6) 0.0600(5) Uani 1 1 d . . . . .
Si4 Si 0.4027(3) 0.11274(7) 0.76330(5) 0.0510(4) Uani 1 1 d . . . . .
Si5 Si 0.2329(2) 0.02948(6) 0.62886(5) 0.0453(3) Uani 1 1 d . . . . .
Si6 Si 0.3745(3) 0.11304(6) 0.48934(5) 0.0495(4) Uani 1 1 d . . . . .
O1 O 0.5961(7) 0.25564(15) 0.54188(15) 0.0537(10) Uani 1 1 d . . . . .
O2 O 0.6452(8) 0.25796(16) 0.46384(17) 0.0587(11) Uani 1 1 d . . . . .
O3 O 0.4486(6) 0.33212(15) 0.45581(14) 0.0519(9) Uani 1 1 d . . . . .
O4 O 0.2461(6) 0.35339(15) 0.53575(14) 0.0492(9) Uani 1 1 d . . . . .
O5 O 0.4188(7) 0.33353(15) 0.62252(14) 0.0528(10) Uani 1 1 d . . . . .
O6 O 0.6173(7) 0.17927(14) 0.62266(14) 0.0555(11) Uani 1 1 d . . . . .
O7 O 0.6654(8) 0.17868(17) 0.70066(15) 0.0623(12) Uani 0.668(14) 1 d D . P A 1
C33 C 0.833(2) 0.1968(5) 0.6987(4) 0.083(5) Uani 0.668(14) 1 d D . P A 1
H33 H 0.908822 0.191546 0.673355 0.100 Uiso 0.668(14) 1 calc R . P A 1
C34 C 0.876(2) 0.2213(5) 0.7349(4) 0.082(5) Uani 0.668(14) 1 d D . P A 1
C35 C 0.910(2) 0.2538(7) 0.7643(5) 0.090(4) Uani 0.668(14) 1 d D . P A 1
H35 H 0.869370 0.281444 0.755943 0.108 Uiso 0.668(14) 1 calc R . P A 1
C36 C 1.005(2) 0.2497(7) 0.8084(5) 0.095(4) Uani 0.668(14) 1 d D . P A 1
H36A H 0.937347 0.261251 0.834239 0.143 Uiso 0.668(14) 1 calc R . P A 1
H36B H 1.112514 0.265632 0.806076 0.143 Uiso 0.668(14) 1 calc R . P A 1
H36C H 1.030060 0.219436 0.814382 0.143 Uiso 0.668(14) 1 calc R . P A 1
O7A O 0.6654(8) 0.17868(17) 0.70066(15) 0.0623(12) Uani 0.332(14) 1 d D . P A 2
O8 O 0.4739(6) 0.10245(13) 0.71012(13) 0.0484(9) Uani 1 1 d . . . . .
O9 O 0.2640(6) 0.08201(14) 0.63071(14) 0.0472(8) Uani 1 1 d . . . . .
O10 O 0.4321(7) 0.10123(14) 0.54381(13) 0.0520(10) Uani 1 1 d . . . . .
C1 C 0.6081(9) 0.28266(19) 0.50257(19) 0.0491(11) Uani 1 1 d . . . . .
H1 H 0.701316 0.303940 0.507622 0.059 Uiso 1 1 calc R . . . .
C2 C 0.4402(9) 0.3062(2) 0.49517(19) 0.0490(12) Uani 1 1 d . . . . .
H2 H 0.345880 0.284989 0.491420 0.059 Uiso 1 1 calc R . . . .
C3 C 0.4079(8) 0.33367(19) 0.53856(18) 0.0461(11) Uani 1 1 d . . . . .
H3 H 0.496795 0.356511 0.540041 0.055 Uiso 1 1 calc R . . . .
C4 C 0.4207(9) 0.3061(2) 0.58299(19) 0.0498(12) Uani 1 1 d . . . . .
H4 H 0.320787 0.286371 0.584514 0.060 Uiso 1 1 calc R . . . .
C5 C 0.5823(9) 0.2802(2) 0.5830(2) 0.0506(12) Uani 1 1 d . . . . .
H5A H 0.681351 0.299681 0.585476 0.061 Uiso 1 1 calc R . . . .
H5B H 0.583298 0.261053 0.610609 0.061 Uiso 1 1 calc R . . . .
C6 C 0.8172(13) 0.2447(3) 0.4637(3) 0.0701(19) Uani 1 1 d . . . . .
H6 H 0.857367 0.230012 0.436820 0.084 Uiso 1 1 calc R . . . .
C7 C 0.9252(11) 0.2511(3) 0.4977(3) 0.0670(17) Uani 1 1 d . . . . .
C8 C 1.0181(12) 0.2574(3) 0.5344(3) 0.075(2) Uani 1 1 d . . . . .
H8 H 1.088006 0.282185 0.535070 0.090 Uiso 1 1 calc R . . . .
C9 C 1.0232(15) 0.2288(4) 0.5753(3) 0.084(2) Uani 1 1 d . . . . .
H9A H 0.948330 0.204258 0.569829 0.127 Uiso 1 1 calc GR . . . .
H9B H 0.984731 0.244419 0.603090 0.127 Uiso 1 1 calc GR . . . .
H9C H 1.139996 0.218762 0.580159 0.127 Uiso 1 1 calc GR . . . .
C10 C 0.348(2) 0.2635(3) 0.3930(3) 0.094(4) Uani 1 1 d . . . . .
H10Y H 0.314385 0.258321 0.360521 0.140 Uiso 1 1 calc GR . . . .
H H 0.259124 0.253011 0.414108 0.140 Uiso 1 1 calc GR . . . .
HA H 0.454969 0.248456 0.399577 0.140 Uiso 1 1 calc GR . . . .
C11 C 0.1686(17) 0.3482(6) 0.3930(3) 0.118(5) Uani 1 1 d . . . . .
H11A H 0.081879 0.334637 0.412664 0.178 Uiso 1 1 calc GR . . . .
H11B H 0.135473 0.345863 0.360049 0.178 Uiso 1 1 calc GR . . . .
H11C H 0.178745 0.378506 0.401520 0.178 Uiso 1 1 calc GR . . . .
C12 C 0.5379(12) 0.3442(3) 0.3613(2) 0.0680(19) Uani 1 1 d . . . . .
C13 C 0.7077(14) 0.3254(6) 0.3711(3) 0.113(5) Uani 1 1 d . . . . .
H13A H 0.695798 0.294547 0.376394 0.170 Uiso 1 1 calc GR . . . .
H13B H 0.756361 0.338839 0.399016 0.170 Uiso 1 1 calc GR . . . .
H13C H 0.782980 0.330312 0.344282 0.170 Uiso 1 1 calc GR . . . .
C14 C 0.4854(15) 0.3318(4) 0.3113(3) 0.080(2) Uani 1 1 d . . . . .
H14A H 0.551233 0.348716 0.288766 0.119 Uiso 1 1 calc GR . . . .
H14B H 0.363811 0.337524 0.306938 0.119 Uiso 1 1 calc GR . . . .
H14C H 0.507793 0.301320 0.306258 0.119 Uiso 1 1 calc GR . . . .
C15 C 0.542(3) 0.3915(4) 0.3670(5) 0.164(11) Uani 1 1 d . . . . .
H15A H 0.566622 0.398609 0.399658 0.246 Uiso 1 1 calc R . . . .
H15B H 0.430798 0.403431 0.358264 0.246 Uiso 1 1 calc R . . . .
H15C H 0.630081 0.403573 0.346721 0.246 Uiso 1 1 calc R . . . .
C16 C 0.3189(11) 0.4315(2) 0.4852(2) 0.0603(15) Uani 1 1 d . . . . .
H16A H 0.440231 0.424221 0.484621 0.090 Uiso 1 1 calc GR . . . .
H16B H 0.305789 0.462587 0.487520 0.090 Uiso 1 1 calc GR . . . .
H16C H 0.264561 0.421255 0.456474 0.090 Uiso 1 1 calc GR . . . .
C17 C 0.3103(11) 0.4298(2) 0.5911(3) 0.0623(16) Uani 1 1 d . . . . .
H17A H 0.257482 0.416796 0.618748 0.093 Uiso 1 1 calc GR . . . .
H17B H 0.289012 0.460673 0.591221 0.093 Uiso 1 1 calc GR . . . .
H17C H 0.433178 0.424512 0.591715 0.093 Uiso 1 1 calc GR . . . .
C18 C -0.0227(10) 0.4115(2) 0.5355(2) 0.0571(15) Uani 1 1 d D . . . .
C19 C -0.0941(11) 0.3897(3) 0.4916(2) 0.0675(18) Uani 1 1 d D . . . .
H19A H -0.057130 0.359801 0.490801 0.101 Uiso 1 1 calc GR . . . .
H19B H -0.052202 0.404571 0.463665 0.101 Uiso 1 1 calc GR . . . .
H19C H -0.218734 0.390931 0.492242 0.101 Uiso 1 1 calc GR . . . .
C20 C -0.0701(13) 0.4581(3) 0.5354(3) 0.0686(19) Uani 1 1 d . . . . .
H20A H -0.048299 0.470222 0.504397 0.103 Uiso 1 1 calc GR . . . .
H20B H -0.001760 0.473267 0.558816 0.103 Uiso 1 1 calc GR . . . .
H20C H -0.191081 0.461080 0.543059 0.103 Uiso 1 1 calc GR . . . .
C21 C -0.0961(6) 0.39035(19) 0.5761(2) 0.0471(11) Uani 1 1 d D . . . .
H21A H -0.215799 0.398638 0.579245 0.071 Uiso 1 1 calc GR . . . .
H21B H -0.033653 0.398925 0.604294 0.071 Uiso 1 1 calc GR . . . .
H21C H -0.088135 0.359271 0.572192 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.1401(15) 0.3445(5) 0.6849(4) 0.097(4) Uani 1 1 d . . . . .
H22A H 0.148586 0.375737 0.683797 0.146 Uiso 1 1 calc GR . . . .
H22B H 0.095890 0.335643 0.715468 0.146 Uiso 1 1 calc GR . . . .
H22C H 0.062802 0.334606 0.660221 0.146 Uiso 1 1 calc GR . . . .
C23 C 0.3346(17) 0.2617(3) 0.6825(3) 0.086(3) Uani 1 1 d . . . . .
H23A H 0.266570 0.250093 0.656760 0.129 Uiso 1 1 calc GR . . . .
H23B H 0.278837 0.255204 0.712380 0.129 Uiso 1 1 calc GR . . . .
H23C H 0.448170 0.248788 0.682068 0.129 Uiso 1 1 calc GR . . . .
C24 C 0.5105(13) 0.3469(4) 0.7173(3) 0.097(4) Uani 1 1 d D . . . .
C25 C 0.479(2) 0.3944(3) 0.7207(4) 0.121(5) Uani 1 1 d D . . . .
H25A H 0.565699 0.409733 0.702589 0.182 Uiso 1 1 calc GR . . . .
H25B H 0.484925 0.403332 0.753519 0.182 Uiso 1 1 calc GR . . . .
H25C H 0.366004 0.401049 0.708125 0.182 Uiso 1 1 calc GR . . . .
C26 C 0.4854(15) 0.3270(3) 0.7650(3) 0.117(5) Uani 1 1 d D . . . .
H26A H 0.514105 0.296488 0.763642 0.176 Uiso 1 1 calc GR . . . .
H26B H 0.366425 0.330284 0.774623 0.176 Uiso 1 1 calc GR . . . .
H26C H 0.559520 0.341261 0.787765 0.176 Uiso 1 1 calc GR . . . .
C27 C 0.6847(13) 0.3382(5) 0.6998(4) 0.160(8) Uani 1 1 d D U . . .
H27A H 0.746011 0.365339 0.696094 0.239 Uiso 1 1 calc GR . . . .
H27B H 0.677950 0.323680 0.669455 0.239 Uiso 1 1 calc GR . . . .
H27C H 0.745263 0.320023 0.722158 0.239 Uiso 1 1 calc GR . . . .
C28 C 0.6292(9) 0.1519(2) 0.66277(19) 0.0506(12) Uani 1 1 d . . . . .
H28 H 0.723251 0.130707 0.658379 0.061 Uiso 0.668(14) 1 calc R . P A 1
H28A H 0.723251 0.130707 0.658379 0.061 Uiso 0.332(14) 1 calc R . P A 2
C29 C 0.4626(9) 0.12885(19) 0.66987(18) 0.0466(11) Uani 1 1 d . . . . .
H29 H 0.368970 0.150170 0.674031 0.056 Uiso 1 1 calc R . . . .
C30 C 0.4272(8) 0.10133(17) 0.62679(17) 0.0430(10) Uani 1 1 d . . . . .
H30 H 0.515295 0.078306 0.624881 0.052 Uiso 1 1 calc R . . . .
C31 C 0.4361(8) 0.12832(18) 0.58274(18) 0.0436(10) Uani 1 1 d . . . . .
H31 H 0.336575 0.148247 0.581688 0.052 Uiso 1 1 calc R . . . .
C32 C 0.6022(10) 0.1542(2) 0.58188(19) 0.0523(13) Uani 1 1 d . . . . .
H32A H 0.700401 0.134482 0.579635 0.063 Uiso 1 1 calc R . . . .
H32B H 0.603498 0.173046 0.554009 0.063 Uiso 1 1 calc R . . . .
C33A C 0.848(3) 0.1839(12) 0.7055(9) 0.083(5) Uani 0.332(14) 1 d D . P A 2
H33A H 0.923451 0.174767 0.681615 0.100 Uiso 0.332(14) 1 calc R . P A 2
C34A C 0.905(4) 0.2023(10) 0.7451(7) 0.082(5) Uani 0.332(14) 1 d D . P A 2
C35A C 0.951(4) 0.2323(12) 0.7749(10) 0.090(4) Uani 0.332(14) 1 d D U P A 2
H35A H 1.065094 0.241695 0.779026 0.108 Uiso 0.332(14) 1 calc R . P A 2
C36A C 0.800(4) 0.2503(13) 0.8021(10) 0.095(4) Uani 0.332(14) 1 d D . P A 2
H36D H 0.837151 0.259280 0.833281 0.143 Uiso 0.332(14) 1 calc R . P A 2
H36E H 0.711983 0.228124 0.805170 0.143 Uiso 0.332(14) 1 calc R . P A 2
H36F H 0.752513 0.274892 0.785291 0.143 Uiso 0.332(14) 1 calc R . P A 2
C37 C 0.2013(13) 0.0838(5) 0.7745(4) 0.097(4) Uani 1 1 d . . . . .
H37A H 0.124603 0.087542 0.747773 0.146 Uiso 1 1 calc GR . . . .
H37B H 0.147487 0.095269 0.802776 0.146 Uiso 1 1 calc GR . . . .
H37C H 0.225304 0.053305 0.778871 0.146 Uiso 1 1 calc GR . . . .
C38 C 0.3555(17) 0.1703(3) 0.7718(3) 0.080(3) Uani 1 1 d . . . . .
H38A H 0.462376 0.186446 0.773271 0.121 Uiso 1 1 calc GR . . . .
H38B H 0.292581 0.174206 0.801145 0.121 Uiso 1 1 calc GR . . . .
H38C H 0.286691 0.180783 0.745630 0.121 Uiso 1 1 calc GR . . . .
C39 C 0.5685(11) 0.0925(3) 0.8048(2) 0.0647(18) Uani 1 1 d D . . . .
C40 C 0.597(2) 0.0453(4) 0.7979(3) 0.113(5) Uani 1 1 d . . . . .
H40A H 0.502444 0.029273 0.811597 0.169 Uiso 1 1 calc GR . . . .
H40B H 0.703753 0.036864 0.813318 0.169 Uiso 1 1 calc GR . . . .
H40C H 0.604987 0.039011 0.764398 0.169 Uiso 1 1 calc GR . . . .
C41 C 0.7287(9) 0.1061(4) 0.7957(2) 0.071(2) Uani 1 1 d D . . . .
H41A H 0.765749 0.094929 0.765363 0.107 Uiso 1 1 calc GR . . . .
H41B H 0.805713 0.095796 0.820269 0.107 Uiso 1 1 calc GR . . . .
H41C H 0.730712 0.137440 0.795049 0.107 Uiso 1 1 calc GR . . . .
C42 C 0.5155(13) 0.1019(4) 0.8552(2) 0.079(2) Uani 1 1 d . . . . .
H42A H 0.510502 0.132878 0.860018 0.118 Uiso 1 1 calc GR . . . .
H42B H 0.598874 0.089364 0.876761 0.118 Uiso 1 1 calc GR . . . .
H42C H 0.403234 0.089370 0.861203 0.118 Uiso 1 1 calc GR . . . .
C43 C 0.3285(10) 0.0036(2) 0.6809(2) 0.0542(13) Uani 1 1 d . . . . .
H43A H 0.452694 0.006142 0.679325 0.081 Uiso 1 1 calc GR . . . .
H43B H 0.296580 -0.026676 0.681512 0.081 Uiso 1 1 calc GR . . . .
H43C H 0.286886 0.017722 0.709274 0.081 Uiso 1 1 calc GR . . . .
C44 C 0.3317(11) 0.0048(2) 0.5760(2) 0.0575(15) Uani 1 1 d . . . . .
H44A H 0.274669 0.015514 0.547880 0.086 Uiso 1 1 calc GR . . . .
H44B H 0.319759 -0.026349 0.577643 0.086 Uiso 1 1 calc GR . . . .
H44C H 0.452717 0.012350 0.574846 0.086 Uiso 1 1 calc GR . . . .
C45 C -0.0046(9) 0.0237(2) 0.6274(2) 0.0542(14) Uani 1 1 d . . . . .
C46 C -0.0847(12) 0.0440(3) 0.6715(2) 0.0697(19) Uani 1 1 d . . . . .
H46A H -0.039677 0.029887 0.699491 0.105 Uiso 1 1 calc GR . . . .
H46B H -0.208546 0.040503 0.670420 0.105 Uiso 1 1 calc GR . . . .
H46C H -0.056673 0.074559 0.672531 0.105 Uiso 1 1 calc GR . . . .
C47 C -0.0834(11) 0.0470(3) 0.5853(2) 0.0629(16) Uani 1 1 d . . . . .
H47A H -0.207462 0.043926 0.586207 0.094 Uiso 1 1 calc GR . . . .
H47B H -0.039429 0.034610 0.556251 0.094 Uiso 1 1 calc GR . . . .
H47C H -0.053592 0.077465 0.586645 0.094 Uiso 1 1 calc GR . . . .
C48 C -0.0531(12) -0.0233(3) 0.6240(3) 0.0674(18) Uani 1 1 d . . . . .
H48A H 0.016495 -0.037130 0.599895 0.101 Uiso 1 1 calc GR . . . .
H48B H -0.173614 -0.025695 0.615609 0.101 Uiso 1 1 calc GR . . . .
H48C H -0.033318 -0.037222 0.654196 0.101 Uiso 1 1 calc GR . . . .
C49 C 0.1877(12) 0.0816(3) 0.4725(2) 0.074(2) Uani 1 1 d . . . . .
H49A H 0.215411 0.051017 0.474100 0.110 Uiso 1 1 calc GR . . . .
H49B H 0.154204 0.088979 0.440502 0.110 Uiso 1 1 calc GR . . . .
H49C H 0.093629 0.087821 0.493955 0.110 Uiso 1 1 calc GR . . . .
C50 C 0.3189(15) 0.1702(2) 0.4836(3) 0.071(2) Uani 1 1 d . . . . .
H50A H 0.202886 0.174847 0.495095 0.107 Uiso 1 1 calc GR . . . .
H50B H 0.325658 0.178651 0.450606 0.107 Uiso 1 1 calc GR . . . .
H50C H 0.398659 0.187468 0.501990 0.107 Uiso 1 1 calc GR . . . .
C51 C 0.5634(13) 0.0994(3) 0.4505(2) 0.071(2) Uani 1 1 d . . . . .
C52 C 0.6104(17) 0.0509(3) 0.4574(3) 0.085(3) Uani 1 1 d . . . . .
H52A H 0.624053 0.044898 0.490839 0.128 Uiso 1 1 calc GR . . . .
H52B H 0.717108 0.044679 0.441024 0.128 Uiso 1 1 calc GR . . . .
H52C H 0.519253 0.032999 0.444617 0.128 Uiso 1 1 calc GR . . . .
C53 C 0.5100(15) 0.1101(4) 0.3990(3) 0.087(3) Uani 1 1 d . . . . .
H53A H 0.396123 0.098615 0.392857 0.131 Uiso 1 1 calc GR . . . .
H53B H 0.591572 0.097274 0.377187 0.131 Uiso 1 1 calc GR . . . .
H53C H 0.508738 0.141243 0.394634 0.131 Uiso 1 1 calc GR . . . .
C54 C 0.7223(13) 0.1220(7) 0.4646(3) 0.117(6) Uani 1 1 d . . . . .
H54A H 0.706026 0.152931 0.461549 0.176 Uiso 1 1 calc GR . . . .
H54B H 0.816259 0.112828 0.444422 0.176 Uiso 1 1 calc GR . . . .
H54C H 0.749227 0.115009 0.497251 0.176 Uiso 1 1 calc GR . . . .
Si7 Si 1.1242(3) 0.68666(8) 0.73443(6) 0.0594(4) Uani 1 1 d . . . . .
Si8 Si 1.2845(2) 0.59993(6) 0.86795(6) 0.0472(3) Uani 1 1 d . . . . .
Si9 Si 1.1491(3) 0.68218(7) 1.00804(6) 0.0523(4) Uani 1 1 d . . . . .
O7W O 0.714(9) 0.5661(16) 0.748(2) 0.100(2) Uani 0.1310(17) 1 d . . P B 4
O8W O 0.764(3) 0.5270(5) 0.7006(7) 0.100(2) Uani 0.451(5) 1 d . . P C 2
O11 O 0.9072(7) 0.75005(15) 0.87516(14) 0.0513(9) Uani 1 1 d . . . . .
O12 O 0.8534(8) 0.74926(17) 0.79765(17) 0.0605(11) Uani 1 1 d . . . . .
O13 O 1.0529(7) 0.67453(15) 0.78706(15) 0.0526(9) Uani 1 1 d . . . . .
O14 O 1.2546(6) 0.65236(15) 0.86794(15) 0.0499(9) Uani 1 1 d . . . . .
O15 O 1.0823(7) 0.67049(15) 0.95453(15) 0.0545(10) Uani 1 1 d . . . . .
C55 C 0.8935(9) 0.7232(2) 0.8354(2) 0.0518(12) Uani 1 1 d . . . . .
H55 H 0.801371 0.701592 0.840276 0.062 Uiso 1 1 calc R . . . .
C56 C 1.0639(8) 0.70061(19) 0.82806(19) 0.0473(11) Uani 1 1 d . . . . .
H56 H 1.157951 0.721960 0.824933 0.057 Uiso 1 1 calc R . . . .
C57 C 1.0928(8) 0.67190(18) 0.87095(19) 0.0441(10) Uani 1 1 d . . . . .
H57 H 1.003247 0.649191 0.871705 0.053 Uiso 1 1 calc R . . . .
C58 C 1.0816(8) 0.69849(19) 0.91560(18) 0.0469(11) Uani 1 1 d . . . . .
H58 H 1.181811 0.718119 0.917485 0.056 Uiso 1 1 calc R . . . .
C59 C 0.9188(9) 0.7246(2) 0.9163(2) 0.0489(12) Uani 1 1 d . . . . .
H59A H 0.819453 0.705179 0.918170 0.059 Uiso 1 1 calc R . . . .
H59B H 0.917657 0.743287 0.944279 0.059 Uiso 1 1 calc R . . . .
C60 C 0.6878(13) 0.7627(2) 0.7977(3) 0.0678(19) Uani 1 1 d . . . . .
H60 H 0.650849 0.778971 0.771595 0.081 Uiso 1 1 calc R . . . .
C61 C 0.5749(11) 0.7551(2) 0.8307(3) 0.0639(17) Uani 1 1 d . . . . .
C62 C 0.4874(10) 0.7474(3) 0.8676(3) 0.0667(17) Uani 1 1 d . . . . .
H62 H 0.423403 0.721598 0.868550 0.080 Uiso 1 1 calc R . . . .
C63 C 0.4789(13) 0.7765(3) 0.9098(3) 0.080(2) Uani 1 1 d . . . . .
H63A H 0.534115 0.803782 0.902448 0.119 Uiso 1 1 calc GR . . . .
H63B H 0.537540 0.762948 0.936218 0.119 Uiso 1 1 calc GR . . . .
H63C H 0.359651 0.781596 0.918125 0.119 Uiso 1 1 calc GR . . . .
C64 C 1.3334(13) 0.6604(5) 0.7237(3) 0.089(3) Uani 1 1 d . . . . .
H64A H 1.394106 0.657057 0.753417 0.133 Uiso 1 1 calc GR . . . .
H64B H 1.401179 0.678049 0.702375 0.133 Uiso 1 1 calc GR . . . .
H64C H 1.314812 0.632156 0.709611 0.133 Uiso 1 1 calc GR . . . .
C65 C 1.159(2) 0.7449(4) 0.7273(4) 0.107(5) Uani 1 1 d . . . . .
H65A H 1.052623 0.760242 0.734083 0.160 Uiso 1 1 calc GR . . . .
H65B H 1.193837 0.750950 0.695031 0.160 Uiso 1 1 calc GR . . . .
H65C H 1.247673 0.754473 0.748904 0.160 Uiso 1 1 calc GR . . . .
C66 C 0.9653(13) 0.6648(3) 0.6917(2) 0.072(2) Uani 1 1 d . . . . .
C67 C 0.7825(16) 0.6830(5) 0.7046(3) 0.104(4) Uani 1 1 d . . . . .
H67A H 0.744463 0.670489 0.734279 0.157 Uiso 1 1 calc R . . . .
H67B H 0.701583 0.675593 0.679817 0.157 Uiso 1 1 calc R . . . .
H67C H 0.788624 0.714195 0.707756 0.157 Uiso 1 1 calc R . . . .
C68 C 1.0110(15) 0.6780(4) 0.6424(3) 0.090(3) Uani 1 1 d . . . . .
H68A H 1.025652 0.709144 0.641195 0.136 Uiso 1 1 calc GR . . . .
H68B H 0.919598 0.669519 0.621014 0.136 Uiso 1 1 calc GR . . . .
H68C H 1.117251 0.664019 0.633097 0.136 Uiso 1 1 calc GR . . . .
C69 C 0.953(3) 0.6167(5) 0.6962(5) 0.132(6) Uani 1 1 d . . . . .
H69A H 1.064988 0.603889 0.690415 0.198 Uiso 1 1 calc GR . . . .
H69B H 0.871309 0.605674 0.673212 0.198 Uiso 1 1 calc GR . . . .
H69C H 0.914794 0.609214 0.727786 0.198 Uiso 1 1 calc GR . . . .
C70 C 1.1813(11) 0.5754(2) 0.8158(2) 0.0620(16) Uani 1 1 d . . . . .
H70A H 1.059168 0.572057 0.821665 0.093 Uiso 1 1 calc GR . . . .
H70B H 1.232051 0.547282 0.809755 0.093 Uiso 1 1 calc GR . . . .
H70C H 1.198463 0.593902 0.788526 0.093 Uiso 1 1 calc GR . . . .
C71 C 1.1885(10) 0.5746(2) 0.9210(2) 0.0553(13) Uani 1 1 d . . . . .
H71A H 1.259310 0.580863 0.948400 0.083 Uiso 1 1 calc GR . . . .
H71B H 1.181917 0.543554 0.916493 0.083 Uiso 1 1 calc GR . . . .
H71C H 1.073819 0.586068 0.925992 0.083 Uiso 1 1 calc GR . . . .
C72 C 1.5246(9) 0.5935(2) 0.8666(2) 0.0549(14) Uani 1 1 d . . . . .
C73 C 1.6055(11) 0.6140(2) 0.8266(4) 0.073(2) Uani 1 1 d . . . . .
H73A H 1.565149 0.600697 0.797654 0.110 Uiso 1 1 calc GR . . . .
H73B H 1.729260 0.610736 0.828946 0.110 Uiso 1 1 calc GR . . . .
H73C H 1.576610 0.644546 0.826393 0.110 Uiso 1 1 calc GR . . . .
C74 C 1.5702(12) 0.5458(3) 0.8665(3) 0.073(2) Uani 1 1 d . . . . .
H74A H 1.521372 0.532008 0.894261 0.109 Uiso 1 1 calc GR . . . .
H74B H 1.694269 0.542495 0.866980 0.109 Uiso 1 1 calc GR . . . .
H74C H 1.524222 0.532268 0.838265 0.109 Uiso 1 1 calc GR . . . .
C75 C 1.6008(10) 0.6146(3) 0.9104(2) 0.0632(17) Uani 1 1 d . . . . .
H75A H 1.581175 0.645588 0.909164 0.095 Uiso 1 1 calc GR . . . .
H75B H 1.723382 0.609006 0.911611 0.095 Uiso 1 1 calc GR . . . .
H75C H 1.546325 0.602834 0.938447 0.095 Uiso 1 1 calc GR . . . .
C76 C 1.3624(11) 0.6607(3) 1.0172(3) 0.0676(18) Uani 1 1 d . . . . .
H76A H 1.362863 0.630041 1.009957 0.101 Uiso 1 1 calc GR . . . .
H76B H 1.396035 0.665004 1.049838 0.101 Uiso 1 1 calc GR . . . .
H76C H 1.442874 0.675502 0.996560 0.101 Uiso 1 1 calc GR . . . .
C77 C 1.1590(15) 0.7411(3) 1.0178(3) 0.075(2) Uani 1 1 d . . . . .
H77A H 1.220832 0.754638 0.991947 0.113 Uiso 1 1 calc GR . . . .
H77B H 1.218122 0.746995 1.047318 0.113 Uiso 1 1 calc GR . . . .
H77C H 1.043275 0.752739 1.019298 0.113 Uiso 1 1 calc GR . . . .
C78 C 0.9980(13) 0.6561(4) 1.0494(3) 0.079(2) Uani 0.57(2) 1 d D . P D 1
C79 C 1.042(2) 0.6079(4) 1.0514(4) 0.070(4) Uani 0.57(2) 1 d D U P D 1
H79A H 1.018542 0.594817 1.020843 0.105 Uiso 0.57(2) 1 calc GR . P D 1
H79B H 0.971506 0.593965 1.075324 0.105 Uiso 0.57(2) 1 calc GR . P D 1
H79C H 1.162136 0.604297 1.059178 0.105 Uiso 0.57(2) 1 calc GR . P D 1
C80 C 1.021(3) 0.6761(6) 1.0980(5) 0.065(4) Uani 0.57(2) 1 d D U P D 1
H80A H 1.142081 0.676244 1.106191 0.097 Uiso 0.57(2) 1 calc GR . P D 1
H80B H 0.957885 0.659210 1.121144 0.097 Uiso 0.57(2) 1 calc GR . P D 1
H80C H 0.977679 0.705460 1.097749 0.097 Uiso 0.57(2) 1 calc GR . P D 1
C81 C 0.806(2) 0.6591(8) 1.0330(5) 0.090(5) Uani 0.57(2) 1 d D U P D 1
H81A H 0.746213 0.680752 1.051674 0.135 Uiso 0.57(2) 1 calc GR . P D 1
H81B H 0.750355 0.631251 1.037414 0.135 Uiso 0.57(2) 1 calc GR . P D 1
H81C H 0.801272 0.667034 0.999887 0.135 Uiso 0.57(2) 1 calc GR . P D 1
C78A C 0.9980(13) 0.6561(4) 1.0494(3) 0.079(2) Uani 0.43(2) 1 d D . P D 2
C79A C 0.923(4) 0.6158(7) 1.0371(9) 0.093(6) Uani 0.43(2) 1 d D U P D 2
H79D H 0.853967 0.619189 1.008815 0.139 Uiso 0.43(2) 1 calc GR . P D 2
H79E H 0.851384 0.605676 1.062828 0.139 Uiso 0.43(2) 1 calc GR . P D 2
H79F H 1.013649 0.594828 1.031134 0.139 Uiso 0.43(2) 1 calc GR . P D 2
C80A C 1.053(5) 0.6640(11) 1.0999(8) 0.096(9) Uani 0.43(2) 1 d D U P D 2
H80D H 1.176614 0.667173 1.101302 0.144 Uiso 0.43(2) 1 calc GR . P D 2
H80E H 1.017711 0.639768 1.119424 0.144 Uiso 0.43(2) 1 calc GR . P D 2
H80F H 0.998645 0.690232 1.111553 0.144 Uiso 0.43(2) 1 calc GR . P D 2
C81A C 0.830(4) 0.6868(10) 1.0407(12) 0.101(8) Uani 0.43(2) 1 d D U P D 2
H81D H 0.822758 0.708376 1.065582 0.151 Uiso 0.43(2) 1 calc GR . P D 2
H81E H 0.726453 0.669176 1.041160 0.151 Uiso 0.43(2) 1 calc GR . P D 2
H81F H 0.839496 0.701108 1.010337 0.151 Uiso 0.43(2) 1 calc GR . P D 2
Si10 Si 1.0977(2) 0.89109(6) 1.09828(5) 0.0490(3) Uani 1 1 d . . . . .
Si11 Si 1.2695(3) 0.97544(7) 0.96482(5) 0.0492(3) Uani 1 1 d . . . . .
Si12 Si 1.1353(3) 0.89290(7) 0.82375(5) 0.0528(4) Uani 1 1 d . . . . .
O16 O 0.8878(8) 0.82573(16) 0.95632(14) 0.0578(11) Uani 1 1 d . . . . .
O17 O 0.8418(8) 0.82512(18) 1.03391(16) 0.0619(11) Uani 0.601(14) 1 d D . P E 1
O17A O 0.8418(8) 0.82512(18) 1.03391(16) 0.0619(11) Uani 0.399(14) 1 d D . P E
2
C87A C 0.662(3) 0.8189(10) 1.0346(9) 0.080(5) Uani 0.399(14) 1 d D . P E 2
H87A H 0.588920 0.832920 1.012992 0.096 Uiso 0.399(14) 1 calc R . P E 2
C88A C 0.598(3) 0.7907(7) 1.0694(7) 0.064(3) Uani 0.399(14) 1 d D . P E 2
C89A C 0.544(3) 0.7703(9) 1.1023(8) 0.074(3) Uani 0.399(14) 1 d D . P E 2
H89A H 0.445766 0.787263 1.108183 0.089 Uiso 0.399(14) 1 calc R . P E 2
C90A C 0.517(5) 0.7396(12) 1.1387(11) 0.083(5) Uani 0.399(14) 1 d D . P E 2
H90A H 0.422593 0.748973 1.158683 0.125 Uiso 0.399(14) 1 calc R . P E 2
H90B H 0.620568 0.737005 1.157604 0.125 Uiso 0.399(14) 1 calc R . P E 2
H90C H 0.489300 0.711745 1.124894 0.125 Uiso 0.399(14) 1 calc R . P E 2
O18 O 1.0294(7) 0.90124(14) 1.04426(14) 0.0503(9) Uani 1 1 d . . . . .
O19 O 1.2371(6) 0.92322(14) 0.96602(13) 0.0477(9) Uani 1 1 d . . . . .
O20 O 1.0762(7) 0.90434(13) 0.87769(13) 0.0492(9) Uani 1 1 d . . . . .
C82 C 0.8752(10) 0.8512(2) 0.99640(19) 0.0528(13) Uani 1 1 d . . . . .
C83 C 1.0416(9) 0.8754(2) 1.00439(17) 0.0490(12) Uani 1 1 d . . . . .
H83 H 1.136682 0.854455 1.008498 0.059 Uiso 1 1 calc R . . . .
C84 C 1.0770(8) 0.90344(18) 0.96149(16) 0.0437(10) Uani 1 1 d . . . . .
H84 H 0.987187 0.926025 0.959316 0.052 Uiso 1 1 calc R . . . .
C85 C 1.0730(10) 0.87642(19) 0.91727(18) 0.0507(13) Uani 1 1 d . . . . .
H85 H 1.173180 0.856719 0.916494 0.061 Uiso 1 1 calc R . . . .
C86 C 0.9084(10) 0.8508(2) 0.91551(19) 0.0529(13) Uani 1 1 d . . . . .
H86A H 0.810753 0.870618 0.912408 0.063 Uiso 1 1 calc R . . . .
H86B H 0.909625 0.831898 0.887717 0.063 Uiso 1 1 calc R . . . .
C87 C 0.681(2) 0.8051(6) 1.0304(5) 0.080(5) Uani 0.601(14) 1 d D . P E 1
H87 H 0.602705 0.811362 1.005975 0.096 Uiso 0.601(14) 1 calc R . P E 1
C88 C 0.645(2) 0.7752(5) 1.0659(4) 0.064(3) Uani 0.601(14) 1 d D . P E 1
C89 C 0.590(2) 0.7487(6) 1.0960(5) 0.074(3) Uani 0.601(14) 1 d D . P E 1
H89 H 0.613692 0.719377 1.090027 0.089 Uiso 0.601(14) 1 calc R . P E 1
C90 C 0.494(3) 0.7581(8) 1.1389(7) 0.083(5) Uani 0.601(14) 1 d D . P E 1
H90D H 0.391371 0.740335 1.139911 0.125 Uiso 0.601(14) 1 calc R . P E 1
H90E H 0.462086 0.788345 1.139304 0.125 Uiso 0.601(14) 1 calc R . P E 1
H90F H 0.565262 0.751725 1.166265 0.125 Uiso 0.601(14) 1 calc R . P E 1
C91 C 1.2952(14) 0.9223(4) 1.1096(3) 0.083(3) Uani 1 1 d . . . . .
H91A H 1.389542 0.910022 1.091696 0.125 Uiso 1 1 calc GR . . . .
H91B H 1.322251 0.921300 1.143094 0.125 Uiso 1 1 calc GR . . . .
H91C H 1.277767 0.952128 1.100086 0.125 Uiso 1 1 calc GR . . . .
C92 C 1.1497(15) 0.8342(3) 1.1066(2) 0.073(2) Uani 1 1 d . . . . .
H92A H 1.047183 0.816840 1.101881 0.110 Uiso 1 1 calc GR . . . .
H92B H 1.192641 0.829719 1.138458 0.110 Uiso 1 1 calc GR . . . .
H92C H 1.236985 0.825607 1.083985 0.110 Uiso 1 1 calc GR . . . .
C93 C 0.9262(12) 0.9094(3) 1.1387(2) 0.0640(18) Uani 1 1 d . . . . .
C94 C 0.891(2) 0.9568(4) 1.1324(4) 0.101(4) Uani 1 1 d . . . . .
H94A H 0.848966 0.961975 1.100623 0.152 Uiso 1 1 calc GR . . . .
H94B H 0.997001 0.972912 1.137176 0.152 Uiso 1 1 calc GR . . . .
H94C H 0.806085 0.966085 1.155186 0.152 Uiso 1 1 calc GR . . . .
C95 C 0.7660(15) 0.8811(4) 1.1301(3) 0.086(3) Uani 1 1 d . . . . .
H95A H 0.797454 0.850880 1.132426 0.129 Uiso 1 1 calc GR . . . .
H95B H 0.720421 0.886977 1.098832 0.129 Uiso 1 1 calc GR . . . .
H95C H 0.679324 0.887785 1.153675 0.129 Uiso 1 1 calc GR . . . .
C96 C 0.9822(16) 0.9014(3) 1.1901(2) 0.082(3) Uani 1 1 d . . . . .
H96A H 0.890152 0.909760 1.211363 0.123 Uiso 1 1 calc GR . . . .
H96B H 1.084053 0.918299 1.197009 0.123 Uiso 1 1 calc GR . . . .
H96C H 1.007571 0.870907 1.194403 0.123 Uiso 1 1 calc GR . . . .
C97 C 1.1677(11) 1.0020(2) 1.0162(2) 0.0569(14) Uani 1 1 d . . . . .
H97A H 1.046595 0.994507 1.017249 0.085 Uiso 1 1 calc GR . . . .
H97B H 1.179872 1.033061 1.013409 0.085 Uiso 1 1 calc GR . . . .
H97C H 1.223118 0.992252 1.045069 0.085 Uiso 1 1 calc GR . . . .
C98 C 1.1773(12) 0.9994(2) 0.9107(2) 0.0595(15) Uani 1 1 d . . . . .
H98A H 1.190308 0.979268 0.884651 0.089 Uiso 1 1 calc GR . . . .
H98B H 1.236891 1.026068 0.903403 0.089 Uiso 1 1 calc GR . . . .
H98C H 1.056189 1.005308 0.915712 0.089 Uiso 1 1 calc GR . . . .
C99 C 1.5102(9) 0.9805(2) 0.9662(2) 0.0539(14) Uani 1 1 d . . . . .
C100 C 1.5794(10) 0.9590(3) 1.0096(2) 0.0603(15) Uani 1 1 d . . . . .
H10A H 1.534879 0.929769 1.011598 0.090 Uiso 1 1 calc GR . . . .
H10B H 1.544404 0.975177 1.037337 0.090 Uiso 1 1 calc GR . . . .
H10C H 1.703960 0.958114 1.007962 0.090 Uiso 1 1 calc GR . . . .
C101 C 1.5623(17) 1.0275(3) 0.9684(3) 0.080(3) Uani 1 1 d . . . . .
H10D H 1.684640 1.029606 0.974595 0.121 Uiso 1 1 calc GR . . . .
H10E H 1.499238 1.041839 0.993516 0.121 Uiso 1 1 calc GR . . . .
H10F H 1.536278 1.041363 0.938450 0.121 Uiso 1 1 calc GR . . . .
C102 C 1.5832(10) 0.9609(4) 0.9221(3) 0.075(2) Uani 1 1 d . . . . .
H10G H 1.707417 0.959503 0.924685 0.112 Uiso 1 1 calc GR . . . .
H10H H 1.551870 0.978517 0.895118 0.112 Uiso 1 1 calc GR . . . .
H10I H 1.537476 0.931947 0.918050 0.112 Uiso 1 1 calc GR . . . .
C103 C 1.3250(15) 0.9263(4) 0.8092(3) 0.080(2) Uani 1 1 d . . . . .
H10J H 1.314960 0.954205 0.824641 0.121 Uiso 1 1 calc GR . . . .
H10K H 1.331131 0.930429 0.775243 0.121 Uiso 1 1 calc GR . . . .
H10L H 1.428327 0.911877 0.820077 0.121 Uiso 1 1 calc GR . . . .
C104 C 1.1933(16) 0.8356(3) 0.8190(3) 0.077(2) Uani 1 1 d . . . . .
H10M H 1.255092 0.826820 0.847148 0.115 Uiso 1 1 calc GR . . . .
H10N H 1.265841 0.831403 0.791448 0.115 Uiso 1 1 calc GR . . . .
H10O H 1.089787 0.818418 0.815755 0.115 Uiso 1 1 calc GR . . . .
C105 C 0.9546(12) 0.9066(3) 0.7850(2) 0.0643(17) Uani 1 1 d . . . . .
C106 C 0.916(3) 0.9534(4) 0.7876(4) 0.126(7) Uani 1 1 d . . . . .
H10P H 1.020200 0.969072 0.795723 0.190 Uiso 1 1 calc GR . . . .
H10Q H 0.829381 0.958500 0.811509 0.190 Uiso 1 1 calc GR . . . .
H10R H 0.874378 0.963295 0.757143 0.190 Uiso 1 1 calc GR . . . .
C107 C 0.9973(16) 0.8958(4) 0.7338(2) 0.085(3) Uani 1 1 d . . . . .
H10S H 0.897580 0.901265 0.714080 0.128 Uiso 1 1 calc GR . . . .
H10T H 1.029222 0.865554 0.731402 0.128 Uiso 1 1 calc GR . . . .
H10U H 1.092359 0.913654 0.723235 0.128 Uiso 1 1 calc GR . . . .
C108 C 0.7939(14) 0.8830(7) 0.7985(3) 0.128(6) Uani 1 1 d . U . . .
H10V H 0.758685 0.891715 0.830012 0.192 Uiso 1 1 calc GR . . . .
H10W H 0.815526 0.852089 0.798179 0.192 Uiso 1 1 calc GR . . . .
H10X H 0.703323 0.889778 0.776160 0.192 Uiso 1 1 calc GR . . . .
O12W O 0.687(6) 0.4984(11) 0.6588(16) 0.100(2) Uani 0.195(5) 1 d . . P F 3
O10W O 0.741(3) 0.4747(5) 0.7037(8) 0.100(2) Uani 0.427(5) 1 d . . P G 1
O16W O 1.059(7) 0.4910(13) 0.6859(18) 0.100(2) Uani 0.188(5) 1 d . . P H 12
O14W O 0.927(10) 0.4931(18) 0.675(2) 0.100(2) Uani 0.1310(17) 1 d . . P B 6
O1W O 0.565(9) 0.6226(15) 0.750(2) 0.100(2) Uani 0.141(3) 1 d . . P I 16
O18W O 0.955(9) 0.5172(15) 0.757(2) 0.100(2) Uani 0.141(3) 1 d . . P I 14
O2W O 0.199(5) 0.4969(8) 0.7102(13) 0.100(2) Uani 0.256(5) 1 d . . P J 8
O11W O 0.814(6) 0.5019(10) 0.6892(14) 0.100(2) Uani 0.222(5) 1 d . . P K 11
O3W O 0.386(6) 0.5174(10) 0.6969(14) 0.100(2) Uani 0.216(5) 1 d . . P L 18
O13W O 0.781(8) 0.4256(13) 0.7025(18) 0.100(2) Uani 0.166(3) 1 d . . P M 17
O4W O 0.509(10) 0.4803(17) 0.705(3) 0.100(2) Uani 0.1310(17) 1 d . . P B 9
O15W O 0.996(8) 0.5096(15) 0.676(2) 0.100(2) Uani 0.166(3) 1 d . . P M 15
O5W O 0.653(5) 0.5053(9) 0.7058(13) 0.100(2) Uani 0.260(5) 1 d . . P N 10
O17W O 1.013(5) 0.4967(9) 0.7240(13) 0.100(2) Uani 0.242(5) 1 d . . P O 13
O6W O 0.690(5) 0.5041(9) 0.7534(13) 0.100(2) Uani 0.240(5) 1 d . . P P 14
O9W O 0.832(4) 0.4973(7) 0.7493(10) 0.100(2) Uani 0.297(5) 1 d . . P Q 5
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
O3 Si1 C10 112.4(3) . . ?
O3 Si1 C11 108.9(4) . . ?
O3 Si1 C12 105.7(3) . . ?
C10 Si1 C11 108.3(8) . . ?
C10 Si1 C12 112.4(5) . . ?
C12 Si1 C11 109.0(5) . . ?
O4 Si2 C16 110.8(3) . . ?
O4 Si2 C17 111.0(3) . . ?
O4 Si2 C18 103.7(3) . . ?
C16 Si2 C17 108.0(4) . . ?
C16 Si2 C18 111.8(3) . . ?
C17 Si2 C18 111.5(4) . . ?
O5 Si3 C22 108.1(4) . . ?
O5 Si3 C23 111.2(3) . . ?
O5 Si3 C24 105.7(4) . . ?
C22 Si3 C23 108.0(6) . . ?
C22 Si3 C24 109.1(5) . . ?
C23 Si3 C24 114.5(5) . . ?
O8 Si4 C37 110.7(4) . . ?
O8 Si4 C38 112.2(3) . . ?
O8 Si4 C39 106.3(3) . . ?
C37 Si4 C38 106.3(6) . . ?
C37 Si4 C39 108.7(5) . . ?
C38 Si4 C39 112.6(5) . . ?
O9 Si5 C43 110.3(3) . . ?
O9 Si5 C44 111.9(3) . . ?
O9 Si5 C45 104.0(3) . . ?
C43 Si5 C44 107.5(3) . . ?
C43 Si5 C45 112.3(3) . . ?
C44 Si5 C45 110.9(3) . . ?
O10 Si6 C49 110.2(3) . . ?
O10 Si6 C50 111.3(3) . . ?
O10 Si6 C51 106.5(3) . . ?
C49 Si6 C50 107.9(5) . . ?
C49 Si6 C51 110.6(4) . . ?
C50 Si6 C51 110.4(4) . . ?
C1 O1 C5 110.1(5) . . ?
C1 O2 C6 111.6(6) . . ?
C2 O3 Si1 127.4(4) . . ?
C3 O4 Si2 123.8(4) . . ?
C4 O5 Si3 126.1(4) . . ?
C32 O6 C28 109.6(4) . . ?
C28 O7 C33 113.1(8) . . ?
O7 C33 H33 122.3 . . ?
C34 C33 O7 115.3(13) . . ?
C34 C33 H33 122.3 . . ?
C33 C34 C35 166.1(17) . . ?
C34 C35 H35 117.7 . . ?
C34 C35 C36 124.6(19) . . ?
C36 C35 H35 117.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 O7A C33A 110.0(13) . . ?
C29 O8 Si4 127.7(4) . . ?
C30 O9 Si5 123.4(4) . . ?
C31 O10 Si6 128.1(4) . . ?
O1 C1 H1 109.4 . . ?
O1 C1 C2 110.0(5) . . ?
O2 C1 O1 108.6(5) . . ?
O2 C1 H1 109.4 . . ?
O2 C1 C2 110.0(5) . . ?
C2 C1 H1 109.4 . . ?
O3 C2 C1 110.6(5) . . ?
O3 C2 H2 109.6 . . ?
O3 C2 C3 109.7(5) . . ?
C1 C2 H2 109.6 . . ?
C1 C2 C3 107.6(5) . . ?
C3 C2 H2 109.6 . . ?
O4 C3 C2 110.3(5) . . ?
O4 C3 H3 108.6 . . ?
O4 C3 C4 110.5(5) . . ?
C2 C3 H3 108.6 . . ?
C2 C3 C4 110.2(5) . . ?
C4 C3 H3 108.6 . . ?
O5 C4 C3 108.6(5) . . ?
O5 C4 H4 109.3 . . ?
O5 C4 C5 109.5(5) . . ?
C3 C4 H4 109.3 . . ?
C5 C4 C3 110.9(5) . . ?
C5 C4 H4 109.3 . . ?
O1 C5 C4 110.9(5) . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
O2 C6 H6 117.4 . . ?
C7 C6 O2 125.1(7) . . ?
C7 C6 H6 117.4 . . ?
C8 C7 C6 173.7(9) . . ?
C7 C8 H8 117.7 . . ?
C7 C8 C9 124.6(10) . . ?
C9 C8 H8 117.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10Y 109.5 . . ?
Si1 C10 H 109.5 . . ?
Si1 C10 HA 109.5 . . ?
H10Y C10 H 109.5 . . ?
H10Y C10 HA 109.5 . . ?
H C10 HA 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Si1 109.4(7) . . ?
C13 C12 C14 108.4(8) . . ?
C13 C12 C15 110.8(14) . . ?
C14 C12 Si1 107.7(7) . . ?
C15 C12 Si1 109.5(8) . . ?
C15 C12 C14 110.9(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Si2 109.7(5) . . ?
C20 C18 Si2 110.0(6) . . ?
C20 C18 C19 109.7(7) . . ?
C21 C18 Si2 109.5(5) . . ?
C21 C18 C19 107.9(6) . . ?
C21 C18 C20 110.0(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Si3 111.0(8) . . ?
C25 C24 C26 109.0(6) . . ?
C26 C24 Si3 107.6(7) . . ?
C27 C24 Si3 108.0(8) . . ?
C27 C24 C25 110.6(7) . . ?
C27 C24 C26 110.5(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 H28 110.1 . . ?
O6 C28 H28A 110.1 . . ?
O6 C28 C29 109.7(5) . . ?
O7 C28 O6 105.9(5) . . ?
O7 C28 H28 110.1 . . ?
O7 C28 C29 111.0(5) . . ?
O7A C28 O6 105.9(5) . . ?
O7A C28 H28A 110.1 . . ?
O7A C28 C29 111.0(5) . . ?
C29 C28 H28 110.1 . . ?
C29 C28 H28A 110.1 . . ?
O8 C29 C28 109.4(5) . . ?
O8 C29 H29 109.7 . . ?
O8 C29 C30 109.7(5) . . ?
C28 C29 H29 109.7 . . ?
C28 C29 C30 108.6(5) . . ?
C30 C29 H29 109.7 . . ?
O9 C30 C29 109.9(4) . . ?
O9 C30 H30 108.9 . . ?
O9 C30 C31 110.1(5) . . ?
C29 C30 H30 108.9 . . ?
C31 C30 C29 110.3(4) . . ?
C31 C30 H30 108.9 . . ?
O10 C31 C30 108.8(4) . . ?
O10 C31 H31 109.6 . . ?
O10 C31 C32 109.0(5) . . ?
C30 C31 H31 109.6 . . ?
C30 C31 C32 110.2(5) . . ?
C32 C31 H31 109.6 . . ?
O6 C32 C31 110.5(5) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
O7A C33A H33A 121.3 . . ?
C34A C33A O7A 117(3) . . ?
C34A C33A H33A 121.3 . . ?
C35A C34A C33A 160(3) . . ?
C34A C35A H35A 123.9 . . ?
C34A C35A C36A 112(3) . . ?
C36A C35A H35A 123.9 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Si4 110.7(7) . . ?
C40 C39 C42 110.7(8) . . ?
C41 C39 Si4 114.8(5) . . ?
C41 C39 C40 98.2(10) . . ?
C41 C39 C42 111.9(7) . . ?
C42 C39 Si4 110.0(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si5 C43 H43A 109.5 . . ?
Si5 C43 H43B 109.5 . . ?
Si5 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si5 C44 H44A 109.5 . . ?
Si5 C44 H44B 109.5 . . ?
Si5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Si5 110.4(5) . . ?
C47 C45 Si5 111.9(5) . . ?
C47 C45 C46 106.2(7) . . ?
C48 C45 Si5 110.1(6) . . ?
C48 C45 C46 110.3(6) . . ?
C48 C45 C47 107.8(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si6 C49 H49A 109.5 . . ?
Si6 C49 H49B 109.5 . . ?
Si6 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si6 C50 H50A 109.5 . . ?
Si6 C50 H50B 109.5 . . ?
Si6 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 Si6 109.0(6) . . ?
C53 C51 Si6 106.9(6) . . ?
C53 C51 C52 112.7(8) . . ?
C54 C51 Si6 113.0(7) . . ?
C54 C51 C52 103.0(11) . . ?
C54 C51 C53 112.2(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O13 Si7 C64 110.4(4) . . ?
O13 Si7 C65 112.1(4) . . ?
O13 Si7 C66 106.5(3) . . ?
C64 Si7 C66 108.6(5) . . ?
C65 Si7 C64 106.6(7) . . ?
C65 Si7 C66 112.6(6) . . ?
O14 Si8 C70 110.2(3) . . ?
O14 Si8 C71 111.2(3) . . ?
O14 Si8 C72 104.2(3) . . ?
C70 Si8 C71 107.4(4) . . ?
C70 Si8 C72 111.9(4) . . ?
C71 Si8 C72 111.9(3) . . ?
O15 Si9 C76 110.0(3) . . ?
O15 Si9 C77 111.7(3) . . ?
O15 Si9 C78 106.7(4) . . ?
O15 Si9 C78A 106.7(4) . . ?
C76 Si9 C77 107.7(5) . . ?
C76 Si9 C78 109.5(5) . . ?
C76 Si9 C78A 109.5(5) . . ?
C78 Si9 C77 111.3(5) . . ?
C78A Si9 C77 111.3(5) . . ?
C55 O11 C59 109.7(5) . . ?
C60 O12 C55 113.2(6) . . ?
C56 O13 Si7 126.6(4) . . ?
C57 O14 Si8 123.7(4) . . ?
C58 O15 Si9 126.2(4) . . ?
O11 C55 H55 110.0 . . ?
O11 C55 C56 108.5(5) . . ?
O12 C55 O11 107.0(5) . . ?
O12 C55 H55 110.0 . . ?
O12 C55 C56 111.4(5) . . ?
C56 C55 H55 110.0 . . ?
O13 C56 C55 108.8(5) . . ?
O13 C56 H56 110.6 . . ?
O13 C56 C57 109.2(5) . . ?
C55 C56 H56 110.6 . . ?
C55 C56 C57 106.9(5) . . ?
C57 C56 H56 110.6 . . ?
O14 C57 C56 109.7(5) . . ?
O14 C57 H57 109.1 . . ?
O14 C57 C58 109.8(5) . . ?
C56 C57 H57 109.1 . . ?
C58 C57 C56 109.9(5) . . ?
C58 C57 H57 109.1 . . ?
O15 C58 C57 108.7(5) . . ?
O15 C58 H58 109.5 . . ?
O15 C58 C59 109.0(5) . . ?
C57 C58 H58 109.5 . . ?
C59 C58 C57 110.7(5) . . ?
C59 C58 H58 109.5 . . ?
O11 C59 C58 110.1(5) . . ?
O11 C59 H59A 109.6 . . ?
O11 C59 H59B 109.6 . . ?
C58 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.2 . . ?
O12 C60 H60 117.0 . . ?
C61 C60 O12 126.0(6) . . ?
C61 C60 H60 117.0 . . ?
C62 C61 C60 170.0(8) . . ?
C61 C62 H62 117.7 . . ?
C61 C62 C63 124.5(8) . . ?
C63 C62 H62 117.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si7 C64 H64A 109.5 . . ?
Si7 C64 H64B 109.5 . . ?
Si7 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si7 C65 H65A 109.5 . . ?
Si7 C65 H65B 109.5 . . ?
Si7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 Si7 108.6(7) . . ?
C68 C66 Si7 110.4(7) . . ?
C68 C66 C67 109.5(7) . . ?
C68 C66 C69 111.5(10) . . ?
C69 C66 Si7 110.5(6) . . ?
C69 C66 C67 106.2(12) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si8 C70 H70A 109.5 . . ?
Si8 C70 H70B 109.5 . . ?
Si8 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si8 C71 H71A 109.5 . . ?
Si8 C71 H71B 109.5 . . ?
Si8 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 Si8 113.8(5) . . ?
C73 C72 C74 109.0(6) . . ?
C73 C72 C75 106.2(7) . . ?
C74 C72 Si8 109.6(6) . . ?
C74 C72 C75 109.2(6) . . ?
C75 C72 Si8 109.0(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si9 C76 H76A 109.5 . . ?
Si9 C76 H76B 109.5 . . ?
Si9 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si9 C77 H77A 109.5 . . ?
Si9 C77 H77B 109.5 . . ?
Si9 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 Si9 107.9(7) . . ?
C79 C78 C81 106.1(13) . . ?
C80 C78 Si9 108.8(10) . . ?
C80 C78 C79 109.7(11) . . ?
C80 C78 C81 110.9(11) . . ?
C81 C78 Si9 113.3(9) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79A C78A Si9 119.2(13) . . ?
C79A C78A C80A 119.3(18) . . ?
C79A C78A C81A 98.4(18) . . ?
C80A C78A Si9 110.5(17) . . ?
C80A C78A C81A 105.9(18) . . ?
C81A C78A Si9 99.3(13) . . ?
C78A C79A H79D 109.5 . . ?
C78A C79A H79E 109.5 . . ?
C78A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C78A C80A H80D 109.5 . . ?
C78A C80A H80E 109.5 . . ?
C78A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C78A C81A H81D 109.5 . . ?
C78A C81A H81E 109.5 . . ?
C78A C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
O18 Si10 C91 109.3(3) . . ?
O18 Si10 C92 112.1(3) . . ?
O18 Si10 C93 106.4(3) . . ?
C91 Si10 C93 109.5(5) . . ?
C92 Si10 C91 107.4(5) . . ?
C92 Si10 C93 112.2(4) . . ?
O19 Si11 C97 110.9(3) . . ?
O19 Si11 C98 110.7(3) . . ?
O19 Si11 C99 103.6(3) . . ?
C97 Si11 C99 111.9(3) . . ?
C98 Si11 C97 107.9(4) . . ?
C98 Si11 C99 111.8(4) . . ?
O20 Si12 C103 108.1(3) . . ?
O20 Si12 C104 110.4(3) . . ?
O20 Si12 C105 107.0(3) . . ?
C104 Si12 C103 109.1(5) . . ?
C105 Si12 C103 110.5(4) . . ?
C105 Si12 C104 111.6(5) . . ?
C82 O16 C86 111.6(5) . . ?
C82 O17 C87 112.3(9) . . ?
C82 O17A C87A 106.4(12) . . ?
O17A C87A H87A 121.8 . . ?
C88A C87A O17A 116(2) . . ?
C88A C87A H87A 121.8 . . ?
C89A C88A C87A 173(3) . . ?
C88A C89A H89A 97.3 . . ?
C88A C89A C90A 165(3) . . ?
C90A C89A H89A 97.3 . . ?
C89A C90A H90A 109.5 . . ?
C89A C90A H90B 109.5 . . ?
C89A C90A H90C 109.5 . . ?
H90A C90A H90B 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C83 O18 Si10 128.5(4) . . ?
C84 O19 Si11 124.7(4) . . ?
C85 O20 Si12 127.8(4) . . ?
O16 C82 C83 110.1(5) . . ?
O17 C82 O16 108.4(5) . . ?
O17 C82 C83 110.0(5) . . ?
O17A C82 O16 108.4(5) . . ?
O17A C82 C83 110.0(5) . . ?
O18 C83 C82 110.4(5) . . ?
O18 C83 H83 109.4 . . ?
O18 C83 C84 109.5(5) . . ?
C82 C83 H83 109.4 . . ?
C82 C83 C84 108.6(5) . . ?
C84 C83 H83 109.4 . . ?
O19 C84 C83 109.9(5) . . ?
O19 C84 H84 109.0 . . ?
O19 C84 C85 109.8(5) . . ?
C83 C84 H84 109.0 . . ?
C85 C84 C83 110.1(5) . . ?
C85 C84 H84 109.0 . . ?
O20 C85 C84 108.6(5) . . ?
O20 C85 H85 110.1 . . ?
O20 C85 C86 108.1(6) . . ?
C84 C85 H85 110.1 . . ?
C84 C85 C86 109.7(5) . . ?
C86 C85 H85 110.1 . . ?
O16 C86 C85 111.2(5) . . ?
O16 C86 H86A 109.4 . . ?
O16 C86 H86B 109.4 . . ?
C85 C86 H86A 109.4 . . ?
C85 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
O17 C87 H87 122.5 . . ?
C88 C87 O17 115.0(15) . . ?
C88 C87 H87 122.5 . . ?
C89 C88 C87 171.6(18) . . ?
C88 C89 H89 116.3 . . ?
C88 C89 C90 127.5(18) . . ?
C90 C89 H89 116.3 . . ?
C89 C90 H90D 109.5 . . ?
C89 C90 H90E 109.5 . . ?
C89 C90 H90F 109.5 . . ?
H90D C90 H90E 109.5 . . ?
H90D C90 H90F 109.5 . . ?
H90E C90 H90F 109.5 . . ?
Si10 C91 H91A 109.5 . . ?
Si10 C91 H91B 109.5 . . ?
Si10 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si10 C92 H92A 109.5 . . ?
Si10 C92 H92B 109.5 . . ?
Si10 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 Si10 110.9(7) . . ?
C94 C93 C95 113.0(10) . . ?
C94 C93 C96 108.8(7) . . ?
C95 C93 Si10 108.2(6) . . ?
C96 C93 Si10 109.3(6) . . ?
C96 C93 C95 106.6(8) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Si11 C97 H97A 109.5 . . ?
Si11 C97 H97B 109.5 . . ?
Si11 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si11 C98 H98A 109.5 . . ?
Si11 C98 H98B 109.5 . . ?
Si11 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 Si11 109.9(5) . . ?
C100 C99 C101 107.3(6) . . ?
C100 C99 C102 111.5(7) . . ?
C101 C99 Si11 110.3(7) . . ?
C102 C99 Si11 109.1(5) . . ?
C102 C99 C101 108.7(7) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
Si12 C103 H10J 109.5 . . ?
Si12 C103 H10K 109.5 . . ?
Si12 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
Si12 C104 H10M 109.5 . . ?
Si12 C104 H10N 109.5 . . ?
Si12 C104 H10O 109.5 . . ?
H10M C104 H10N 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C106 C105 Si12 110.6(8) . . ?
C106 C105 C107 107.8(8) . . ?
C106 C105 C108 107.3(13) . . ?
C107 C105 Si12 110.5(7) . . ?
C108 C105 Si12 112.0(6) . . ?
C108 C105 C107 108.5(9) . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C105 C107 H10S 109.5 . . ?
C105 C107 H10T 109.5 . . ?
C105 C107 H10U 109.5 . . ?
H10S C107 H10T 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C105 C108 H10V 109.5 . . ?
C105 C108 H10W 109.5 . . ?
C105 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 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 O3 1.666(4) . ?
Si1 C10 1.829(10) . ?
Si1 C11 1.875(12) . ?
Si1 C12 1.862(8) . ?
Si2 O4 1.647(5) . ?
Si2 C16 1.864(7) . ?
Si2 C17 1.877(7) . ?
Si2 C18 1.890(8) . ?
Si3 O5 1.654(4) . ?
Si3 C22 1.855(11) . ?
Si3 C23 1.859(10) . ?
Si3 C24 1.896(10) . ?
Si4 O8 1.651(4) . ?
Si4 C37 1.850(10) . ?
Si4 C38 1.854(9) . ?
Si4 C39 1.873(8) . ?
Si5 O9 1.661(5) . ?
Si5 C43 1.851(6) . ?
Si5 C44 1.864(7) . ?
Si5 C45 1.875(8) . ?
Si6 O10 1.662(4) . ?
Si6 C49 1.831(8) . ?
Si6 C50 1.847(8) . ?
Si6 C51 1.902(9) . ?
O1 C1 1.409(7) . ?
O1 C5 1.409(7) . ?
O2 C1 1.381(7) . ?
O2 C6 1.414(11) . ?
O3 C2 1.388(7) . ?
O4 C3 1.415(8) . ?
O5 C4 1.418(7) . ?
O6 C28 1.434(7) . ?
O6 C32 1.409(7) . ?
O7 C33 1.437(15) . ?
O7 C28 1.398(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.332(14) . ?
C34 C35 1.343(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.475(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O7A C28 1.398(7) . ?
O7A C33A 1.45(2) . ?
O8 C29 1.418(6) . ?
O9 C30 1.422(8) . ?
O10 C31 1.398(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.526(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.530(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.537(7) . ?
C4 H4 1.0000 . ?
C4 C5 1.506(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.304(13) . ?
C7 C8 1.294(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.470(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10Y 0.9800 . ?
C10 H 0.9800 . ?
C10 HA 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.485(18) . ?
C12 C14 1.538(11) . ?
C12 C15 1.486(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.533(9) . ?
C18 C20 1.503(10) . ?
C18 C21 1.455(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.510(11) . ?
C24 C26 1.512(10) . ?
C24 C27 1.482(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 H28A 1.0000 . ?
C28 C29 1.507(9) . ?
C29 H29 1.0000 . ?
C29 C30 1.527(7) . ?
C30 H30 1.0000 . ?
C30 C31 1.517(7) . ?
C31 H31 1.0000 . ?
C31 C32 1.537(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.35(2) . ?
C34A C35A 1.32(2) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.53(3) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.505(14) . ?
C39 C41 1.354(13) . ?
C39 C42 1.528(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.544(10) . ?
C45 C47 1.537(10) . ?
C45 C48 1.520(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.572(13) . ?
C51 C53 1.568(11) . ?
C51 C54 1.490(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Si7 O13 1.649(5) . ?
Si7 C64 1.863(10) . ?
Si7 C65 1.853(10) . ?
Si7 C66 1.876(8) . ?
Si8 O14 1.655(5) . ?
Si8 C70 1.862(7) . ?
Si8 C71 1.870(7) . ?
Si8 C72 1.898(7) . ?
Si9 O15 1.657(4) . ?
Si9 C76 1.825(8) . ?
Si9 C77 1.865(8) . ?
Si9 C78 1.863(10) . ?
Si9 C78A 1.863(10) . ?
O11 C55 1.418(7) . ?
O11 C59 1.423(7) . ?
O12 C55 1.387(7) . ?
O12 C60 1.367(12) . ?
O13 C56 1.430(7) . ?
O14 C57 1.413(8) . ?
O15 C58 1.416(7) . ?
C55 H55 1.0000 . ?
C55 C56 1.528(10) . ?
C56 H56 1.0000 . ?
C56 C57 1.536(7) . ?
C57 H57 1.0000 . ?
C57 C58 1.525(8) . ?
C58 H58 1.0000 . ?
C58 C59 1.517(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60 0.9500 . ?
C60 C61 1.315(13) . ?
C61 C62 1.283(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.512(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.589(17) . ?
C66 C68 1.511(11) . ?
C66 C69 1.513(16) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.457(11) . ?
C72 C74 1.534(11) . ?
C72 C75 1.537(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.548(18) . ?
C78 C80 1.532(15) . ?
C78 C81 1.59(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C78A C79A 1.44(2) . ?
C78A C80A 1.53(2) . ?
C78A C81A 1.65(3) . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
Si10 O18 1.665(4) . ?
Si10 C91 1.862(10) . ?
Si10 C92 1.841(8) . ?
Si10 C93 1.865(8) . ?
Si11 O19 1.652(5) . ?
Si11 C97 1.867(6) . ?
Si11 C98 1.863(7) . ?
Si11 C99 1.898(7) . ?
Si12 O20 1.649(4) . ?
Si12 C103 1.867(11) . ?
Si12 C104 1.852(8) . ?
Si12 C105 1.850(9) . ?
O16 C82 1.398(7) . ?
O16 C86 1.414(7) . ?
O17 C82 1.372(7) . ?
O17 C87 1.415(16) . ?
O17A C87A 1.43(2) . ?
O17A C82 1.372(7) . ?
C87A H87A 0.9500 . ?
C87A C88A 1.42(2) . ?
C88A C89A 1.214(19) . ?
C89A H89A 0.9500 . ?
C89A C90A 1.43(2) . ?
C90A H90A 0.9800 . ?
C90A H90B 0.9800 . ?
C90A H90C 0.9800 . ?
O18 C83 1.400(7) . ?
O19 C84 1.408(8) . ?
O20 C85 1.429(6) . ?
C82 C83 1.528(10) . ?
C83 H83 1.0000 . ?
C83 C84 1.532(7) . ?
C84 H84 1.0000 . ?
C84 C85 1.520(7) . ?
C85 H85 1.0000 . ?
C85 C86 1.522(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87 0.9500 . ?
C87 C88 1.407(17) . ?
C88 C89 1.270(16) . ?
C89 H89 0.9500 . ?
C89 C90 1.470(19) . ?
C90 H90D 0.9800 . ?
C90 H90E 0.9800 . ?
C90 H90F 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.516(13) . ?
C93 C95 1.558(15) . ?
C93 C96 1.555(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.510(9) . ?
C99 C101 1.529(11) . ?
C99 C102 1.514(10) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 C106 1.495(14) . ?
C105 C107 1.540(10) . ?
C105 C108 1.513(17) . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O3 C2 C1 97.7(6) . . . . ?
Si1 O3 C2 C3 -143.8(5) . . . . ?
Si2 O4 C3 C2 -120.9(5) . . . . ?
Si2 O4 C3 C4 117.0(5) . . . . ?
Si3 O5 C4 C3 153.8(5) . . . . ?
Si3 O5 C4 C5 -84.9(7) . . . . ?
Si4 O8 C29 C28 99.4(6) . . . . ?
Si4 O8 C29 C30 -141.6(5) . . . . ?
Si5 O9 C30 C29 -122.5(4) . . . . ?
Si5 O9 C30 C31 115.8(4) . . . . ?
Si6 O10 C31 C30 157.6(5) . . . . ?
Si6 O10 C31 C32 -82.1(6) . . . . ?
O1 C1 C2 O3 -178.4(5) . . . . ?
O1 C1 C2 C3 61.7(6) . . . . ?
O2 C1 C2 O3 -58.9(6) . . . . ?
O2 C1 C2 C3 -178.8(5) . . . . ?
O3 Si1 C12 C13 58.3(7) . . . . ?
O3 Si1 C12 C14 175.9(6) . . . . ?
O3 Si1 C12 C15 -63.4(12) . . . . ?
O3 C2 C3 O4 64.9(6) . . . . ?
O3 C2 C3 C4 -172.9(5) . . . . ?
O4 Si2 C18 C19 -58.2(5) . . . . ?
O4 Si2 C18 C20 -179.0(4) . . . . ?
O4 Si2 C18 C21 60.0(5) . . . . ?
O4 C3 C4 O5 -67.5(7) . . . . ?
O4 C3 C4 C5 172.1(5) . . . . ?
O5 Si3 C24 C25 75.4(7) . . . . ?
O5 Si3 C24 C26 -165.4(6) . . . . ?
O5 Si3 C24 C27 -46.0(8) . . . . ?
O5 C4 C5 O1 -174.3(5) . . . . ?
O6 C28 C29 O8 -178.8(5) . . . . ?
O6 C28 C29 C30 61.4(6) . . . . ?
O7 C33 C34 C35 -101(7) . . . . ?
O7 C28 C29 O8 -62.1(7) . . . . ?
O7 C28 C29 C30 178.1(5) . . . . ?
C33 O7 C28 O6 -69.2(10) . . . . ?
C33 O7 C28 C29 171.8(9) . . . . ?
C33 C34 C35 C36 -165(7) . . . . ?
O7A C28 C29 O8 -62.1(7) . . . . ?
O7A C28 C29 C30 178.1(5) . . . . ?
O7A C33A C34A C35A -86(9) . . . . ?
O8 Si4 C39 C40 -59.0(9) . . . . ?
O8 Si4 C39 C41 51.0(7) . . . . ?
O8 Si4 C39 C42 178.3(6) . . . . ?
O8 C29 C30 O9 65.3(6) . . . . ?
O8 C29 C30 C31 -173.2(5) . . . . ?
O9 Si5 C45 C46 -59.9(6) . . . . ?
O9 Si5 C45 C47 58.2(5) . . . . ?
O9 Si5 C45 C48 178.1(5) . . . . ?
O9 C30 C31 O10 -68.5(6) . . . . ?
O9 C30 C31 C32 172.0(5) . . . . ?
O10 C31 C32 O6 -175.1(5) . . . . ?
C1 O1 C5 C4 63.6(7) . . . . ?
C1 O2 C6 C7 6.2(11) . . . . ?
C1 C2 C3 O4 -174.7(4) . . . . ?
C1 C2 C3 C4 -52.5(7) . . . . ?
C2 C3 C4 O5 170.3(5) . . . . ?
C2 C3 C4 C5 50.0(7) . . . . ?
C3 C4 C5 O1 -54.5(7) . . . . ?
C5 O1 C1 O2 171.7(5) . . . . ?
C5 O1 C1 C2 -68.0(7) . . . . ?
C6 O2 C1 O1 -75.1(7) . . . . ?
C6 O2 C1 C2 164.5(6) . . . . ?
C10 Si1 O3 C2 -19.2(8) . . . . ?
C10 Si1 C12 C13 -64.7(8) . . . . ?
C10 Si1 C12 C14 52.9(8) . . . . ?
C10 Si1 C12 C15 173.6(12) . . . . ?
C11 Si1 O3 C2 100.7(8) . . . . ?
C11 Si1 C12 C13 175.3(8) . . . . ?
C11 Si1 C12 C14 -67.1(8) . . . . ?
C11 Si1 C12 C15 53.6(13) . . . . ?
C12 Si1 O3 C2 -142.2(6) . . . . ?
C16 Si2 O4 C3 63.1(5) . . . . ?
C16 Si2 C18 C19 61.2(6) . . . . ?
C16 Si2 C18 C20 -59.6(6) . . . . ?
C16 Si2 C18 C21 179.4(5) . . . . ?
C17 Si2 O4 C3 -56.9(5) . . . . ?
C17 Si2 C18 C19 -177.8(5) . . . . ?
C17 Si2 C18 C20 61.4(5) . . . . ?
C17 Si2 C18 C21 -59.6(6) . . . . ?
C18 Si2 O4 C3 -176.8(4) . . . . ?
C22 Si3 O5 C4 -103.6(7) . . . . ?
C22 Si3 C24 C25 -40.7(8) . . . . ?
C22 Si3 C24 C26 78.5(8) . . . . ?
C22 Si3 C24 C27 -162.1(8) . . . . ?
C23 Si3 O5 C4 14.8(8) . . . . ?
C23 Si3 C24 C25 -161.8(7) . . . . ?
C23 Si3 C24 C26 -42.6(8) . . . . ?
C23 Si3 C24 C27 76.8(8) . . . . ?
C24 Si3 O5 C4 139.7(6) . . . . ?
C28 O6 C32 C31 63.8(7) . . . . ?
C28 O7 C33 C34 -177.7(12) . . . . ?
C28 O7A C33A C34A -168(2) . . . . ?
C28 C29 C30 O9 -175.1(5) . . . . ?
C28 C29 C30 C31 -53.6(7) . . . . ?
C29 C30 C31 O10 170.0(5) . . . . ?
C29 C30 C31 C32 50.6(7) . . . . ?
C30 C31 C32 O6 -55.7(6) . . . . ?
C32 O6 C28 O7 172.6(6) . . . . ?
C32 O6 C28 O7A 172.6(6) . . . . ?
C32 O6 C28 C29 -67.5(7) . . . . ?
C33A O7A C28 O6 -88.6(16) . . . . ?
C33A O7A C28 C29 152.4(15) . . . . ?
C33A C34A C35A C36A 84(10) . . . . ?
C37 Si4 O8 C29 102.1(7) . . . . ?
C37 Si4 C39 C40 60.2(9) . . . . ?
C37 Si4 C39 C41 170.3(7) . . . . ?
C37 Si4 C39 C42 -62.5(8) . . . . ?
C38 Si4 O8 C29 -16.5(7) . . . . ?
C38 Si4 C39 C40 177.7(9) . . . . ?
C38 Si4 C39 C41 -72.2(8) . . . . ?
C38 Si4 C39 C42 55.0(8) . . . . ?
C39 Si4 O8 C29 -140.0(6) . . . . ?
C43 Si5 O9 C30 66.8(5) . . . . ?
C43 Si5 C45 C46 59.4(6) . . . . ?
C43 Si5 C45 C47 177.4(5) . . . . ?
C43 Si5 C45 C48 -62.7(6) . . . . ?
C44 Si5 O9 C30 -52.7(5) . . . . ?
C44 Si5 C45 C46 179.7(5) . . . . ?
C44 Si5 C45 C47 -62.3(6) . . . . ?
C44 Si5 C45 C48 57.6(6) . . . . ?
C45 Si5 O9 C30 -172.6(4) . . . . ?
C49 Si6 O10 C31 -117.4(6) . . . . ?
C50 Si6 O10 C31 2.2(7) . . . . ?
C51 Si6 O10 C31 122.6(6) . . . . ?
Si7 O13 C56 C55 99.4(6) . . . . ?
Si7 O13 C56 C57 -144.2(5) . . . . ?
Si8 O14 C57 C56 -121.8(4) . . . . ?
Si8 O14 C57 C58 117.3(4) . . . . ?
Si9 O15 C58 C57 153.5(5) . . . . ?
Si9 O15 C58 C59 -85.8(6) . . . . ?
O11 C55 C56 O13 -178.1(5) . . . . ?
O11 C55 C56 C57 64.0(6) . . . . ?
O12 C55 C56 O13 -60.6(6) . . . . ?
O12 C55 C56 C57 -178.5(5) . . . . ?
O12 C60 C61 C62 28(5) . . . . ?
O13 Si7 C66 C67 54.5(7) . . . . ?
O13 Si7 C66 C68 174.6(7) . . . . ?
O13 Si7 C66 C69 -61.6(11) . . . . ?
O13 C56 C57 O14 66.6(6) . . . . ?
O13 C56 C57 C58 -172.6(5) . . . . ?
O14 Si8 C72 C73 -57.7(6) . . . . ?
O14 Si8 C72 C74 180.0(5) . . . . ?
O14 Si8 C72 C75 60.6(5) . . . . ?
O14 C57 C58 O15 -68.1(6) . . . . ?
O14 C57 C58 C59 172.2(5) . . . . ?
O15 Si9 C78 C79 77.3(8) . . . . ?
O15 Si9 C78 C80 -163.7(9) . . . . ?
O15 Si9 C78 C81 -39.9(11) . . . . ?
O15 Si9 C78A C79A 34.3(16) . . . . ?
O15 Si9 C78A C80A 178.2(15) . . . . ?
O15 Si9 C78A C81A -70.8(14) . . . . ?
O15 C58 C59 O11 -174.4(4) . . . . ?
C55 O11 C59 C58 64.5(7) . . . . ?
C55 O12 C60 C61 4.3(11) . . . . ?
C55 C56 C57 O14 -175.8(4) . . . . ?
C55 C56 C57 C58 -55.0(6) . . . . ?
C56 C57 C58 O15 171.1(5) . . . . ?
C56 C57 C58 C59 51.4(7) . . . . ?
C57 C58 C59 O11 -55.0(6) . . . . ?
C59 O11 C55 O12 170.0(6) . . . . ?
C59 O11 C55 C56 -69.8(6) . . . . ?
C60 O12 C55 O11 -75.1(7) . . . . ?
C60 O12 C55 C56 166.5(6) . . . . ?
C60 C61 C62 C63 62(5) . . . . ?
C64 Si7 O13 C56 99.6(7) . . . . ?
C64 Si7 C66 C67 173.4(8) . . . . ?
C64 Si7 C66 C68 -66.6(9) . . . . ?
C64 Si7 C66 C69 57.3(11) . . . . ?
C65 Si7 O13 C56 -19.1(9) . . . . ?
C65 Si7 C66 C67 -68.7(8) . . . . ?
C65 Si7 C66 C68 51.3(9) . . . . ?
C65 Si7 C66 C69 175.1(11) . . . . ?
C66 Si7 O13 C56 -142.7(6) . . . . ?
C70 Si8 O14 C57 62.7(5) . . . . ?
C70 Si8 C72 C73 61.4(7) . . . . ?
C70 Si8 C72 C74 -60.9(6) . . . . ?
C70 Si8 C72 C75 179.7(5) . . . . ?
C71 Si8 O14 C57 -56.3(5) . . . . ?
C71 Si8 C72 C73 -178.0(5) . . . . ?
C71 Si8 C72 C74 59.7(6) . . . . ?
C71 Si8 C72 C75 -59.7(6) . . . . ?
C72 Si8 O14 C57 -177.0(4) . . . . ?
C76 Si9 O15 C58 -100.8(6) . . . . ?
C76 Si9 C78 C79 -41.7(8) . . . . ?
C76 Si9 C78 C80 77.3(10) . . . . ?
C76 Si9 C78 C81 -158.9(11) . . . . ?
C76 Si9 C78A C79A -84.7(16) . . . . ?
C76 Si9 C78A C80A 59.3(16) . . . . ?
C76 Si9 C78A C81A 170.2(13) . . . . ?
C77 Si9 O15 C58 18.7(7) . . . . ?
C77 Si9 C78 C79 -160.6(7) . . . . ?
C77 Si9 C78 C80 -41.6(10) . . . . ?
C77 Si9 C78 C81 82.2(11) . . . . ?
C77 Si9 C78A C79A 156.4(15) . . . . ?
C77 Si9 C78A C80A -59.7(16) . . . . ?
C77 Si9 C78A C81A 51.2(14) . . . . ?
C78 Si9 O15 C58 140.5(6) . . . . ?
C78A Si9 O15 C58 140.5(6) . . . . ?
Si10 O18 C83 C82 98.0(6) . . . . ?
Si10 O18 C83 C84 -142.4(5) . . . . ?
Si11 O19 C84 C83 -122.6(4) . . . . ?
Si11 O19 C84 C85 116.2(4) . . . . ?
Si12 O20 C85 C84 158.4(5) . . . . ?
Si12 O20 C85 C86 -82.6(7) . . . . ?
O16 C82 C83 O18 179.5(5) . . . . ?
O16 C82 C83 C84 59.4(6) . . . . ?
O17 C82 C83 O18 -61.1(7) . . . . ?
O17 C82 C83 C84 178.9(5) . . . . ?
O17A C82 C83 O18 -61.1(7) . . . . ?
O17A C82 C83 C84 178.9(5) . . . . ?
C87A O17A C82 O16 -84.7(14) . . . . ?
C87A O17A C82 C83 154.9(14) . . . . ?
O18 Si10 C93 C94 -59.5(9) . . . . ?
O18 Si10 C93 C95 64.9(6) . . . . ?
O18 Si10 C93 C96 -179.4(6) . . . . ?
O18 C83 C84 O19 64.6(6) . . . . ?
O18 C83 C84 C85 -174.4(6) . . . . ?
O19 Si11 C99 C100 -58.3(5) . . . . ?
O19 Si11 C99 C101 -176.5(5) . . . . ?
O19 Si11 C99 C102 64.2(6) . . . . ?
O19 C84 C85 O20 -69.0(7) . . . . ?
O19 C84 C85 C86 173.1(5) . . . . ?
O20 Si12 C105 C106 62.2(9) . . . . ?
O20 Si12 C105 C107 -178.6(6) . . . . ?
O20 Si12 C105 C108 -57.4(9) . . . . ?
O20 C85 C86 O16 -173.7(5) . . . . ?
C82 O16 C86 C85 62.5(8) . . . . ?
C82 O17 C87 C88 175.0(11) . . . . ?
C82 O17A C87A C88A 176.6(19) . . . . ?
C82 C83 C84 O19 -174.8(5) . . . . ?
C82 C83 C84 C85 -53.7(7) . . . . ?
C83 C84 C85 O20 169.9(6) . . . . ?
C83 C84 C85 C86 52.0(7) . . . . ?
C84 C85 C86 O16 -55.5(7) . . . . ?
C86 O16 C82 O17 175.1(6) . . . . ?
C86 O16 C82 O17A 175.1(6) . . . . ?
C86 O16 C82 C83 -64.5(7) . . . . ?
C87 O17 C82 O16 -65.4(11) . . . . ?
C87 O17 C82 C83 174.2(10) . . . . ?
C91 Si10 O18 C83 104.3(7) . . . . ?
C91 Si10 C93 C94 58.5(9) . . . . ?
C91 Si10 C93 C95 -177.1(6) . . . . ?
C91 Si10 C93 C96 -61.4(7) . . . . ?
C92 Si10 O18 C83 -14.7(7) . . . . ?
C92 Si10 C93 C94 177.6(8) . . . . ?
C92 Si10 C93 C95 -58.0(7) . . . . ?
C92 Si10 C93 C96 57.7(8) . . . . ?
C93 Si10 O18 C83 -137.6(6) . . . . ?
C97 Si11 O19 C84 65.5(5) . . . . ?
C97 Si11 C99 C100 61.2(6) . . . . ?
C97 Si11 C99 C101 -57.0(6) . . . . ?
C97 Si11 C99 C102 -176.3(5) . . . . ?
C98 Si11 O19 C84 -54.3(5) . . . . ?
C98 Si11 C99 C100 -177.6(5) . . . . ?
C98 Si11 C99 C101 64.3(5) . . . . ?
C98 Si11 C99 C102 -55.1(7) . . . . ?
C99 Si11 O19 C84 -174.3(4) . . . . ?
C103 Si12 O20 C85 -117.0(7) . . . . ?
C103 Si12 C105 C106 -55.3(9) . . . . ?
C103 Si12 C105 C107 63.9(8) . . . . ?
C103 Si12 C105 C108 -175.0(9) . . . . ?
C104 Si12 O20 C85 2.2(8) . . . . ?
C104 Si12 C105 C106 -176.9(9) . . . . ?
C104 Si12 C105 C107 -57.7(8) . . . . ?
C104 Si12 C105 C108 63.4(9) . . . . ?
C105 Si12 O20 C85 123.9(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6370(19)
2 0.3630(19)
