#------------------------------------------------------------------------------
#$Date: 2021-12-24 01:51:05 +0200 (Fri, 24 Dec 2021) $
#$Revision: 271611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709168.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_7709168
loop_
_publ_author_name
'Mrzygłód, Aleksandra'
'Kubicki, Maciej'
'Dudziec, Beata'
_publ_section_title
;
 Vinyl- and chloromethyl-substituted mono-T8 and double-decker
 silsesquioxanes as specific cores to low generation dendritic systems
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04012J
_journal_year                    2022
_chemical_formula_moiety         'C72 H76 O14 Si12'
_chemical_formula_sum            'C72 H76 O14 Si12'
_chemical_formula_weight         1502.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-22 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.28388(12)
_cell_length_b                   22.79629(11)
_cell_length_c                   14.35553(7)
_cell_measurement_reflns_used    27096
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      76.1780
_cell_measurement_theta_min      3.5550
_cell_volume                     7946.97(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_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  0.0256
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35572
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.375
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       prism
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 5291 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         14131
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0411
_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)+(0.0772P)²+2.3725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_full    0.764
_reflns_Friedel_fraction_max     0.694
_reflns_number_gt                13857
_reflns_number_total             14131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04012j2.cif
_cod_data_source_block           1
_cod_database_code               7709168
_shelx_shelxl_version_number     2014/7
_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.
;
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'
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 0.80355(4) 0.47761(4) 0.50985(7) 0.03484(19) Uani 1 1 d . . . . .
C11 C 0.79240(15) 0.39745(16) 0.5028(3) 0.0410(8) Uani 1 1 d . . . . .
C12 C 0.78501(19) 0.3704(2) 0.4159(4) 0.0526(10) Uani 1 1 d . . . . .
H12 H 0.7846 0.3936 0.3610 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7783(2) 0.3100(2) 0.4093(5) 0.0690(14) Uani 1 1 d . . . . .
H13 H 0.7743 0.2920 0.3500 0.083 Uiso 1 1 calc R U . . .
C14 C 0.7776(3) 0.2766(2) 0.4879(6) 0.0829(19) Uani 1 1 d . . . . .
H14 H 0.7726 0.2354 0.4833 0.099 Uiso 1 1 calc R U . . .
C15 C 0.7842(3) 0.3029(3) 0.5759(5) 0.0755(16) Uani 1 1 d . . . . .
H15 H 0.7836 0.2795 0.6306 0.091 Uiso 1 1 calc R U . . .
C16 C 0.7914(2) 0.3620(2) 0.5824(4) 0.0552(11) Uani 1 1 d . . . . .
H16 H 0.7959 0.3795 0.6420 0.066 Uiso 1 1 calc R U . . .
Si2 Si 0.71055(4) 0.50500(4) 0.64638(6) 0.03164(18) Uani 1 1 d . . . . .
C21 C 0.71231(15) 0.45324(15) 0.7448(2) 0.0356(7) Uani 1 1 d . . . . .
C22 C 0.6735(2) 0.4087(2) 0.7535(4) 0.0608(12) Uani 1 1 d . . . . .
H22 H 0.6431 0.4072 0.7118 0.073 Uiso 1 1 calc R U . . .
C23 C 0.6788(3) 0.3666(3) 0.8220(5) 0.085(2) Uani 1 1 d . . . . .
H23 H 0.6526 0.3357 0.8256 0.102 Uiso 1 1 calc R U . . .
C24 C 0.7215(3) 0.3687(3) 0.8855(4) 0.0729(16) Uani 1 1 d . . . . .
H24 H 0.7237 0.3405 0.9342 0.088 Uiso 1 1 calc R U . . .
C25 C 0.7605(2) 0.4118(2) 0.8776(3) 0.0595(11) Uani 1 1 d . . . . .
H25 H 0.7907 0.4131 0.9197 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7557(2) 0.4536(2) 0.8078(3) 0.0510(9) Uani 1 1 d . . . . .
H26 H 0.7830 0.4833 0.8029 0.061 Uiso 1 1 calc R U . . .
Si3 Si 0.63183(4) 0.48346(4) 0.47661(7) 0.03244(18) Uani 1 1 d . . . . .
C31 C 0.60784(14) 0.40787(16) 0.4517(2) 0.0363(7) Uani 1 1 d . . . . .
C32 C 0.55913(17) 0.3989(2) 0.4016(3) 0.0515(10) Uani 1 1 d . . . . .
H32 H 0.5388 0.4316 0.3792 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5406(2) 0.3427(3) 0.3847(4) 0.0718(16) Uani 1 1 d . . . . .
H33 H 0.5076 0.3370 0.3502 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5690(3) 0.2946(3) 0.4170(4) 0.0735(17) Uani 1 1 d . . . . .
H34 H 0.5554 0.2561 0.4063 0.088 Uiso 1 1 calc R U . . .
C35 C 0.6182(3) 0.3030(2) 0.4659(4) 0.0709(15) Uani 1 1 d . . . . .
H35 H 0.6386 0.2702 0.4877 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6369(2) 0.35964(17) 0.4823(3) 0.0481(9) Uani 1 1 d . . . . .
H36 H 0.6704 0.3653 0.5153 0.058 Uiso 1 1 calc R U . . .
Si4 Si 0.72991(4) 0.53812(4) 0.36704(6) 0.02994(18) Uani 1 1 d . . . . .
C41 C 0.73549(16) 0.53504(15) 0.2387(3) 0.0371(7) Uani 1 1 d . . . . .
C42 C 0.6947(2) 0.50959(19) 0.1845(3) 0.0490(9) Uani 1 1 d . . . . .
H42 H 0.6631 0.4931 0.2135 0.059 Uiso 1 1 calc R U . . .
C43 C 0.6997(3) 0.5081(3) 0.0876(4) 0.0671(14) Uani 1 1 d . . . . .
H43 H 0.6713 0.4911 0.0510 0.081 Uiso 1 1 calc R U . . .
C44 C 0.7452(3) 0.5310(2) 0.0453(3) 0.0721(17) Uani 1 1 d . . . . .
H44 H 0.7480 0.5308 -0.0207 0.086 Uiso 1 1 calc R U . . .
C45 C 0.7868(3) 0.5541(2) 0.0983(4) 0.0658(14) Uani 1 1 d . . . . .
H45 H 0.8190 0.5687 0.0687 0.079 Uiso 1 1 calc R U . . .
C46 C 0.78253(19) 0.55657(18) 0.1942(3) 0.0488(9) Uani 1 1 d . . . . .
H46 H 0.8117 0.5729 0.2300 0.059 Uiso 1 1 calc R U . . .
Si5 Si 0.69208(4) 0.64075(4) 0.68612(6) 0.03253(19) Uani 1 1 d . . . . .
C51 C 0.65249(15) 0.66093(17) 0.7914(3) 0.0397(8) Uani 1 1 d . . . . .
C52 C 0.64803(19) 0.6224(2) 0.8666(3) 0.0513(9) Uani 1 1 d . . . . .
H52 H 0.6645 0.5847 0.8630 0.062 Uiso 1 1 calc R U . . .
C53 C 0.6197(2) 0.6385(3) 0.9468(3) 0.0624(12) Uani 1 1 d . . . . .
H53 H 0.6173 0.6120 0.9976 0.075 Uiso 1 1 calc R U . . .
C54 C 0.5952(2) 0.6925(3) 0.9529(3) 0.0625(13) Uani 1 1 d . . . . .
H54 H 0.5759 0.7035 1.0079 0.075 Uiso 1 1 calc R U . . .
C55 C 0.5985(2) 0.7308(2) 0.8792(3) 0.0608(12) Uani 1 1 d . . . . .
H55 H 0.5812 0.7681 0.8830 0.073 Uiso 1 1 calc R U . . .
C56 C 0.62702(18) 0.7152(2) 0.7992(3) 0.0499(9) Uani 1 1 d . . . . .
H56 H 0.6291 0.7421 0.7489 0.060 Uiso 1 1 calc R U . . .
Si6 Si 0.66495(4) 0.71864(4) 0.51524(7) 0.03261(18) Uani 1 1 d . . . . .
C61 C 0.66056(14) 0.79377(15) 0.5651(3) 0.0351(7) Uani 1 1 d . . . . .
C62 C 0.61128(19) 0.8242(2) 0.5685(4) 0.0639(14) Uani 1 1 d . . . . .
H62 H 0.5789 0.8066 0.5438 0.077 Uiso 1 1 calc R U . . .
C63 C 0.6082(2) 0.8791(2) 0.6067(5) 0.0775(19) Uani 1 1 d . . . . .
H63 H 0.5737 0.8988 0.6092 0.093 Uiso 1 1 calc R U . . .
C64 C 0.65505(19) 0.90640(18) 0.6420(4) 0.0521(10) Uani 1 1 d . . . . .
H64 H 0.6531 0.9448 0.6675 0.063 Uiso 1 1 calc R U . . .
C65 C 0.70421(17) 0.87655(18) 0.6391(3) 0.0464(8) Uani 1 1 d . . . . .
H65 H 0.7365 0.8944 0.6633 0.056 Uiso 1 1 calc R U . . .
C66 C 0.70714(15) 0.82094(17) 0.6016(3) 0.0406(8) Uani 1 1 d . . . . .
H66 H 0.7414 0.8009 0.6006 0.049 Uiso 1 1 calc R U . . .
Si7 Si 0.81196(4) 0.66732(4) 0.63624(6) 0.03264(18) Uani 1 1 d . . . . .
C71 C 0.83782(13) 0.74360(15) 0.6373(3) 0.0345(6) Uani 1 1 d . . . . .
C72 C 0.86150(19) 0.76870(18) 0.5588(3) 0.0474(9) Uani 1 1 d . . . . .
H72 H 0.8653 0.7462 0.5034 0.057 Uiso 1 1 calc R U . . .
C73 C 0.8797(3) 0.8268(2) 0.5608(4) 0.0667(14) Uani 1 1 d . . . . .
H73 H 0.8956 0.8439 0.5068 0.080 Uiso 1 1 calc R U . . .
C74 C 0.8746(2) 0.85937(18) 0.6411(4) 0.0577(11) Uani 1 1 d . . . . .
H74 H 0.8871 0.8989 0.6423 0.069 Uiso 1 1 calc R U . . .
C75 C 0.85174(18) 0.83527(19) 0.7187(3) 0.0493(9) Uani 1 1 d . . . . .
H75 H 0.8486 0.8577 0.7743 0.059 Uiso 1 1 calc R U . . .
C76 C 0.83308(16) 0.77816(18) 0.7164(3) 0.0437(8) Uani 1 1 d . . . . .
H76 H 0.8165 0.7620 0.7706 0.052 Uiso 1 1 calc R U . . .
Si8 Si 0.76646(4) 0.66071(4) 0.43760(6) 0.03125(18) Uani 1 1 d . . . . .
C81 C 0.81410(15) 0.68216(16) 0.3431(3) 0.0381(7) Uani 1 1 d . . . . .
C82 C 0.7974(2) 0.7167(3) 0.2709(4) 0.0697(15) Uani 1 1 d . . . . .
H82 H 0.7612 0.7324 0.2718 0.084 Uiso 1 1 calc R U . . .
C83 C 0.8316(3) 0.7295(4) 0.1961(5) 0.093(2) Uani 1 1 d . . . . .
H83 H 0.8189 0.7535 0.1464 0.111 Uiso 1 1 calc R U . . .
C84 C 0.8847(2) 0.7067(3) 0.1949(4) 0.0682(14) Uani 1 1 d . . . . .
H84 H 0.9088 0.7155 0.1448 0.082 Uiso 1 1 calc R U . . .
C85 C 0.90149(19) 0.6723(2) 0.2648(4) 0.0609(12) Uani 1 1 d . . . . .
H85 H 0.9378 0.6568 0.2637 0.073 Uiso 1 1 calc R U . . .
C86 C 0.86722(18) 0.6591(2) 0.3384(3) 0.0503(9) Uani 1 1 d . . . . .
H86 H 0.8799 0.6339 0.3865 0.060 Uiso 1 1 calc R U . . .
Si9 Si 0.92747(4) 0.47970(7) 0.47282(9) 0.0562(3) Uani 1 1 d . . . . .
C91 C 0.9569(3) 0.4117(5) 0.5238(6) 0.106(3) Uani 1 1 d . . . . .
H91 H 0.9337 0.3782 0.5215 0.127 Uiso 1 1 calc R U . . .
C92 C 1.0020(5) 0.4038(8) 0.5600(9) 0.183(7) Uani 1 1 d . . . . .
H92A H 1.0274 0.4353 0.5648 0.220 Uiso 1 1 calc R U . . .
H92B H 1.0115 0.3661 0.5833 0.220 Uiso 1 1 calc R U . . .
C93 C 0.97358(19) 0.5428(3) 0.4917(4) 0.0777(18) Uani 1 1 d . . . . .
H93 H 1.0114 0.5389 0.4758 0.093 Uiso 1 1 calc R U . . .
C94 C 0.9572(2) 0.5912(3) 0.5249(4) 0.0770(17) Uani 1 1 d . . . . .
H94A H 0.9195 0.5961 0.5413 0.092 Uiso 1 1 calc R U . . .
H94B H 0.9824 0.6225 0.5334 0.092 Uiso 1 1 calc R U . . .
C95 C 0.91816(19) 0.4677(3) 0.3462(4) 0.0606(12) Uani 1 1 d . . . . .
H95 H 0.8969 0.4349 0.3268 0.073 Uiso 1 1 calc R U . . .
C96 C 0.9389(2) 0.5015(3) 0.2821(4) 0.0697(14) Uani 1 1 d . . . . .
H96A H 0.9603 0.5347 0.2993 0.084 Uiso 1 1 calc R U . . .
H96B H 0.9326 0.4930 0.2182 0.084 Uiso 1 1 calc R U . . .
Si10 Si 0.52334(4) 0.54201(5) 0.53874(9) 0.0448(2) Uani 1 1 d . . . . .
C101 C 0.5041(4) 0.4802(4) 0.6127(7) 0.117(4) Uani 1 1 d . . . . .
H101 H 0.5175 0.4434 0.5916 0.140 Uiso 1 1 calc R U . . .
C102 C 0.4770(5) 0.4776(4) 0.6849(7) 0.130(4) Uani 1 1 d . . . . .
H10A H 0.4620 0.5124 0.7111 0.156 Uiso 1 1 calc R U . . .
H10B H 0.4711 0.4409 0.7145 0.156 Uiso 1 1 calc R U . . .
C103 C 0.4704(3) 0.5554(4) 0.4490(6) 0.090(2) Uani 1 1 d . . . . .
H103 H 0.4755 0.5910 0.4156 0.108 Uiso 1 1 calc R U . . .
C104 C 0.4301(3) 0.5272(5) 0.4243(8) 0.124(3) Uani 1 1 d . . . . .
H10C H 0.4216 0.4910 0.4537 0.149 Uiso 1 1 calc R U . . .
H10D H 0.4072 0.5416 0.3757 0.149 Uiso 1 1 calc R U . . .
C105 C 0.5353(2) 0.6054(3) 0.6094(8) 0.109(3) Uani 1 1 d D . . . .
H105 H 0.5642 0.5978 0.6523 0.131 Uiso 1 1 calc R U . . .
C106 C 0.5170(3) 0.6589(3) 0.6209(10) 0.155(6) Uani 1 1 d D . . . .
H10E H 0.4879 0.6732 0.5830 0.187 Uiso 1 1 calc R U . . .
H10F H 0.5328 0.6834 0.6672 0.187 Uiso 1 1 calc R U . . .
Si11 Si 0.89315(4) 0.60695(5) 0.77476(8) 0.0457(2) Uani 1 1 d . . . . .
C111 C 0.9605(2) 0.6423(3) 0.7719(5) 0.0749(15) Uani 1 1 d . . . . .
H111 H 0.9887 0.6249 0.8085 0.090 Uiso 1 1 calc R U . . .
C112 C 0.9731(3) 0.6864(3) 0.7274(5) 0.0806(17) Uani 1 1 d . . . . .
H11A H 0.9464 0.7054 0.6896 0.097 Uiso 1 1 calc R U . . .
H11B H 1.0096 0.7013 0.7307 0.097 Uiso 1 1 calc R U . . .
C113 C 0.9047(2) 0.5255(3) 0.7751(4) 0.0698(14) Uani 1 1 d . . . . .
H113 H 0.9164 0.5072 0.7190 0.084 Uiso 1 1 calc R U . . .
C114 C 0.8973(3) 0.4925(2) 0.8494(5) 0.0777(18) Uani 1 1 d . . . . .
H11C H 0.8856 0.5097 0.9063 0.093 Uiso 1 1 calc R U . . .
H11D H 0.9037 0.4514 0.8461 0.093 Uiso 1 1 calc R U . . .
C115 C 0.8604(3) 0.6292(3) 0.8850(4) 0.0768(16) Uani 1 1 d D U . . .
H115 H 0.8836 0.6240 0.9377 0.092 Uiso 1 1 calc R U . . .
C116 C 0.8120(3) 0.6505(3) 0.9059(6) 0.095(2) Uani 1 1 d D U . . .
H11E H 0.7857 0.6573 0.8582 0.114 Uiso 1 1 calc R U . . .
H11F H 0.8031 0.6592 0.9689 0.114 Uiso 1 1 calc R U . . .
Si12 Si 0.59409(5) 0.71639(5) 0.33796(8) 0.0456(2) Uani 1 1 d . . . . .
C121 C 0.5179(2) 0.7143(3) 0.3337(6) 0.0805(18) Uani 1 1 d . . . . .
H121 H 0.4977 0.7343 0.3806 0.097 Uiso 1 1 calc R U . . .
C122 C 0.4904(3) 0.6858(5) 0.2671(9) 0.132(4) Uani 1 1 d . . . . .
H12A H 0.5099 0.6656 0.2196 0.158 Uiso 1 1 calc R U . . .
H12B H 0.4512 0.6857 0.2673 0.158 Uiso 1 1 calc R U . . .
C123 C 0.6189(3) 0.7887(2) 0.2940(4) 0.0625(12) Uani 1 1 d . . . . .
H123 H 0.6563 0.7983 0.3061 0.075 Uiso 1 1 calc R U . . .
C124 C 0.5905(4) 0.8268(3) 0.2489(6) 0.105(3) Uani 1 1 d . . . . .
H12C H 0.5529 0.8192 0.2350 0.126 Uiso 1 1 calc R U . . .
H12D H 0.6070 0.8625 0.2295 0.126 Uiso 1 1 calc R U . . .
C125 C 0.6251(2) 0.6563(2) 0.2671(3) 0.0550(11) Uani 1 1 d . . . . .
H125 H 0.6235 0.6175 0.2913 0.066 Uiso 1 1 calc R U . . .
C126 C 0.6492(3) 0.6640(2) 0.1857(4) 0.0711(15) Uani 1 1 d . . . . .
H12E H 0.6516 0.7022 0.1595 0.085 Uiso 1 1 calc R U . . .
H12F H 0.6642 0.6314 0.1533 0.085 Uiso 1 1 calc R U . . .
O1 O 0.77042(11) 0.50650(12) 0.59642(19) 0.0403(6) Uani 1 1 d . . . . .
O2 O 0.78210(10) 0.50497(12) 0.41233(19) 0.0392(5) Uani 1 1 d . . . . .
O3 O 0.66459(11) 0.48201(12) 0.57388(19) 0.0415(6) Uani 1 1 d . . . . .
O4 O 0.67267(11) 0.50697(11) 0.39609(18) 0.0375(5) Uani 1 1 d . . . . .
O5 O 0.69467(12) 0.57036(11) 0.67932(19) 0.0410(5) Uani 1 1 d . . . . .
O6 O 0.73024(11) 0.60445(11) 0.40686(18) 0.0374(5) Uani 1 1 d . . . . .
O7 O 0.80209(10) 0.64489(10) 0.52974(18) 0.0359(5) Uani 1 1 d . . . . .
O8 O 0.66289(11) 0.66815(10) 0.59457(18) 0.0378(5) Uani 1 1 d . . . . .
O9 O 0.75413(11) 0.66664(12) 0.69326(19) 0.0437(6) Uani 1 1 d . . . . .
O10 O 0.72363(10) 0.71340(10) 0.46024(17) 0.0348(5) Uani 1 1 d . . . . .
O11 O 0.86782(11) 0.49303(15) 0.5222(2) 0.0519(7) Uani 1 1 d . . . . .
O12 O 0.58009(12) 0.52698(13) 0.4813(2) 0.0508(7) Uani 1 1 d . . . . .
O13 O 0.85457(12) 0.62361(11) 0.6861(2) 0.0447(6) Uani 1 1 d . . . . .
O14 O 0.61395(11) 0.70822(12) 0.4460(2) 0.0436(6) Uani 1 1 d . . . . .
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 108.86(16) . . ?
O11 Si1 O1 107.94(15) . . ?
O2 Si1 O1 110.30(14) . . ?
O11 Si1 C11 111.32(17) . . ?
O2 Si1 C11 106.64(17) . . ?
O1 Si1 C11 111.76(16) . . ?
C16 C11 C12 118.0(4) . . ?
C16 C11 Si1 121.9(3) . . ?
C12 C11 Si1 120.1(3) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
O5 Si2 O3 108.92(15) . . ?
O5 Si2 O1 108.97(15) . . ?
O3 Si2 O1 109.99(15) . . ?
O5 Si2 C21 111.92(15) . . ?
O3 Si2 C21 107.63(16) . . ?
O1 Si2 C21 109.40(16) . . ?
C22 C21 C26 117.4(4) . . ?
C22 C21 Si2 121.4(3) . . ?
C26 C21 Si2 120.9(3) . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 122.0(4) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
O12 Si3 O3 111.38(18) . . ?
O12 Si3 O4 107.83(15) . . ?
O3 Si3 O4 108.94(14) . . ?
O12 Si3 C31 109.72(17) . . ?
O3 Si3 C31 107.68(15) . . ?
O4 Si3 C31 111.32(14) . . ?
C36 C31 C32 118.7(4) . . ?
C36 C31 Si3 121.3(3) . . ?
C32 C31 Si3 120.0(3) . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 121.1(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.2(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 119.5(5) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C31 C36 C35 121.3(4) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O2 Si4 O4 111.47(15) . . ?
O2 Si4 O6 106.97(15) . . ?
O4 Si4 O6 108.92(14) . . ?
O2 Si4 C41 109.05(16) . . ?
O4 Si4 C41 107.68(16) . . ?
O6 Si4 C41 112.81(15) . . ?
C42 C41 C46 118.3(4) . . ?
C42 C41 Si4 121.5(3) . . ?
C46 C41 Si4 120.1(3) . . ?
C41 C42 C43 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.9(5) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 120.2(5) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
O5 Si5 O8 110.66(14) . . ?
O5 Si5 O9 109.30(15) . . ?
O8 Si5 O9 108.53(15) . . ?
O5 Si5 C51 108.55(16) . . ?
O8 Si5 C51 109.88(17) . . ?
O9 Si5 C51 109.92(16) . . ?
C56 C51 C52 117.6(4) . . ?
C56 C51 Si5 121.3(3) . . ?
C52 C51 Si5 121.1(3) . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.4(5) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.7(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.2(5) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 121.3(5) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
O14 Si6 O8 107.83(15) . . ?
O14 Si6 O10 111.28(15) . . ?
O8 Si6 O10 108.35(13) . . ?
O14 Si6 C61 109.28(16) . . ?
O8 Si6 C61 112.48(15) . . ?
O10 Si6 C61 107.67(14) . . ?
C62 C61 C66 117.8(4) . . ?
C62 C61 Si6 121.7(3) . . ?
C66 C61 Si6 120.5(3) . . ?
C63 C62 C61 121.3(4) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 120.7(4) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 118.5(4) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 C66 120.8(4) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 120.9(4) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
O13 Si7 O9 109.06(16) . . ?
O13 Si7 O7 108.55(15) . . ?
O9 Si7 O7 110.02(14) . . ?
O13 Si7 C71 111.18(15) . . ?
O9 Si7 C71 107.35(15) . . ?
O7 Si7 C71 110.66(15) . . ?
C76 C71 C72 117.7(3) . . ?
C76 C71 Si7 120.9(3) . . ?
C72 C71 Si7 121.4(3) . . ?
C71 C72 C73 120.3(4) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.0(4) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 120.3(4) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 119.7(4) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C71 121.9(4) . . ?
C75 C76 H76 119.0 . . ?
C71 C76 H76 119.0 . . ?
O6 Si8 O7 109.67(14) . . ?
O6 Si8 O10 107.06(13) . . ?
O7 Si8 O10 110.10(13) . . ?
O6 Si8 C81 110.49(15) . . ?
O7 Si8 C81 108.87(16) . . ?
O10 Si8 C81 110.64(15) . . ?
C82 C81 C86 117.1(4) . . ?
C82 C81 Si8 121.6(3) . . ?
C86 C81 Si8 121.0(3) . . ?
C81 C82 C83 122.1(5) . . ?
C81 C82 H82 118.9 . . ?
C83 C82 H82 118.9 . . ?
C84 C83 C82 119.0(5) . . ?
C84 C83 H83 120.5 . . ?
C82 C83 H83 120.5 . . ?
C85 C84 C83 119.6(4) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C84 C85 C86 121.3(5) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C85 C86 C81 120.8(4) . . ?
C85 C86 H86 119.6 . . ?
C81 C86 H86 119.6 . . ?
O11 Si9 C93 109.2(2) . . ?
O11 Si9 C95 110.10(19) . . ?
C93 Si9 C95 109.5(3) . . ?
O11 Si9 C91 108.9(3) . . ?
C93 Si9 C91 111.1(4) . . ?
C95 Si9 C91 108.1(3) . . ?
C92 C91 Si9 129.4(12) . . ?
C92 C91 H91 115.3 . . ?
Si9 C91 H91 115.3 . . ?
C91 C92 H92A 120.0 . . ?
C91 C92 H92B 120.0 . . ?
H92A C92 H92B 120.0 . . ?
C94 C93 Si9 123.0(4) . . ?
C94 C93 H93 118.5 . . ?
Si9 C93 H93 118.5 . . ?
C93 C94 H94A 120.0 . . ?
C93 C94 H94B 120.0 . . ?
H94A C94 H94B 120.0 . . ?
C96 C95 Si9 124.0(4) . . ?
C96 C95 H95 118.0 . . ?
Si9 C95 H95 118.0 . . ?
C95 C96 H96A 120.0 . . ?
C95 C96 H96B 120.0 . . ?
H96A C96 H96B 120.0 . . ?
O12 Si10 C105 108.5(2) . . ?
O12 Si10 C101 110.2(3) . . ?
C105 Si10 C101 109.6(5) . . ?
O12 Si10 C103 105.6(3) . . ?
C105 Si10 C103 112.0(4) . . ?
C101 Si10 C103 110.8(5) . . ?
C102 C101 Si10 131.6(8) . . ?
C102 C101 H101 114.2 . . ?
Si10 C101 H101 114.2 . . ?
C101 C102 H10A 120.0 . . ?
C101 C102 H10B 120.0 . . ?
H10A C102 H10B 120.0 . . ?
C104 C103 Si10 132.3(9) . . ?
C104 C103 H103 113.8 . . ?
Si10 C103 H103 113.8 . . ?
C103 C104 H10C 120.0 . . ?
C103 C104 H10D 120.0 . . ?
H10C C104 H10D 120.0 . . ?
C106 C105 Si10 140.3(9) . . ?
C106 C105 H105 109.8 . . ?
Si10 C105 H105 109.8 . . ?
C105 C106 H10E 120.0 . . ?
C105 C106 H10F 120.0 . . ?
H10E C106 H10F 120.0 . . ?
O13 Si11 C111 113.3(3) . . ?
O13 Si11 C115 111.1(2) . . ?
C111 Si11 C115 106.6(3) . . ?
O13 Si11 C113 108.6(2) . . ?
C111 Si11 C113 107.7(3) . . ?
C115 Si11 C113 109.5(3) . . ?
C112 C111 Si11 126.6(6) . . ?
C112 C111 H111 116.7 . . ?
Si11 C111 H111 116.7 . . ?
C111 C112 H11A 120.0 . . ?
C111 C112 H11B 120.0 . . ?
H11A C112 H11B 120.0 . . ?
C114 C113 Si11 123.1(5) . . ?
C114 C113 H113 118.4 . . ?
Si11 C113 H113 118.4 . . ?
C113 C114 H11C 120.0 . . ?
C113 C114 H11D 120.0 . . ?
H11C C114 H11D 120.0 . . ?
C116 C115 Si11 133.5(6) . . ?
C116 C115 H115 113.3 . . ?
Si11 C115 H115 113.3 . . ?
C115 C116 H11E 120.0 . . ?
C115 C116 H11F 120.0 . . ?
H11E C116 H11F 120.0 . . ?
O14 Si12 C121 108.8(3) . . ?
O14 Si12 C125 108.33(18) . . ?
C121 Si12 C125 111.5(3) . . ?
O14 Si12 C123 109.1(2) . . ?
C121 Si12 C123 109.5(3) . . ?
C125 Si12 C123 109.5(2) . . ?
C122 C121 Si12 122.4(7) . . ?
C122 C121 H121 118.8 . . ?
Si12 C121 H121 118.8 . . ?
C121 C122 H12A 120.0 . . ?
C121 C122 H12B 120.0 . . ?
H12A C122 H12B 120.0 . . ?
C124 C123 Si12 126.5(6) . . ?
C124 C123 H123 116.8 . . ?
Si12 C123 H123 116.8 . . ?
C123 C124 H12C 120.0 . . ?
C123 C124 H12D 120.0 . . ?
H12C C124 H12D 120.0 . . ?
C126 C125 Si12 124.4(4) . . ?
C126 C125 H125 117.8 . . ?
Si12 C125 H125 117.8 . . ?
C125 C126 H12E 120.0 . . ?
C125 C126 H12F 120.0 . . ?
H12E C126 H12F 120.0 . . ?
Si1 O1 Si2 140.87(18) . . ?
Si4 O2 Si1 141.46(17) . . ?
Si3 O3 Si2 153.64(19) . . ?
Si3 O4 Si4 149.22(19) . . ?
Si5 O5 Si2 161.84(19) . . ?
Si4 O6 Si8 147.29(18) . . ?
Si8 O7 Si7 140.71(16) . . ?
Si5 O8 Si6 146.25(18) . . ?
Si5 O9 Si7 140.76(18) . . ?
Si8 O10 Si6 135.28(16) . . ?
Si1 O11 Si9 140.1(2) . . ?
Si3 O12 Si10 143.9(2) . . ?
Si7 O13 Si11 150.0(2) . . ?
Si6 O14 Si12 142.93(19) . . ?
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 1.610(3) . ?
Si1 O2 1.619(3) . ?
Si1 O1 1.620(3) . ?
Si1 C11 1.850(4) . ?
C11 C16 1.399(6) . ?
C11 C12 1.403(6) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
Si2 O5 1.610(3) . ?
Si2 O3 1.614(3) . ?
Si2 O1 1.622(3) . ?
Si2 C21 1.841(4) . ?
C21 C22 1.391(6) . ?
C21 C26 1.390(6) . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Si3 O12 1.602(3) . ?
Si3 O3 1.607(3) . ?
Si3 O4 1.615(3) . ?
Si3 C31 1.854(4) . ?
C31 C36 1.378(6) . ?
C31 C32 1.399(5) . ?
C32 C33 1.381(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Si4 O2 1.613(3) . ?
Si4 O4 1.616(3) . ?
Si4 O6 1.616(2) . ?
Si4 C41 1.848(4) . ?
C41 C42 1.388(6) . ?
C41 C46 1.398(6) . ?
C42 C43 1.397(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.364(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Si5 O5 1.609(3) . ?
Si5 O8 1.619(3) . ?
Si5 O9 1.621(3) . ?
Si5 C51 1.849(4) . ?
C51 C56 1.387(6) . ?
C51 C52 1.397(6) . ?
C52 C53 1.390(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
Si6 O14 1.606(3) . ?
Si6 O8 1.620(3) . ?
Si6 O10 1.633(2) . ?
Si6 C61 1.859(4) . ?
C61 C62 1.384(6) . ?
C61 C66 1.392(5) . ?
C62 C63 1.368(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.379(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
Si7 O13 1.605(3) . ?
Si7 O9 1.626(3) . ?
Si7 O7 1.630(3) . ?
Si7 C71 1.849(3) . ?
C71 C76 1.387(5) . ?
C71 C72 1.389(5) . ?
C72 C73 1.397(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.361(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.379(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
Si8 O6 1.617(3) . ?
Si8 O7 1.621(3) . ?
Si8 O10 1.622(2) . ?
Si8 C81 1.849(4) . ?
C81 C82 1.363(6) . ?
C81 C86 1.395(6) . ?
C82 C83 1.389(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.338(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.379(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
Si9 O11 1.641(3) . ?
Si9 C93 1.843(6) . ?
Si9 C95 1.852(5) . ?
Si9 C91 1.858(8) . ?
C91 C92 1.224(13) . ?
C91 H91 0.9500 . ?
C92 H92A 0.9500 . ?
C92 H92B 0.9500 . ?
C93 C94 1.266(9) . ?
C93 H93 0.9500 . ?
C94 H94A 0.9500 . ?
C94 H94B 0.9500 . ?
C95 C96 1.301(8) . ?
C95 H95 0.9500 . ?
C96 H96A 0.9500 . ?
C96 H96B 0.9500 . ?
Si10 O12 1.642(3) . ?
Si10 C105 1.790(7) . ?
Si10 C101 1.825(7) . ?
Si10 C103 1.845(7) . ?
C101 C102 1.229(11) . ?
C101 H101 0.9500 . ?
C102 H10A 0.9500 . ?
C102 H10B 0.9500 . ?
C103 C104 1.224(11) . ?
C103 H103 0.9500 . ?
C104 H10C 0.9500 . ?
C104 H10D 0.9500 . ?
C105 C106 1.3068(13) . ?
C105 H105 0.9500 . ?
C106 H10E 0.9500 . ?
C106 H10F 0.9500 . ?
Si11 O13 1.626(3) . ?
Si11 C111 1.823(6) . ?
Si11 C115 1.842(5) . ?
Si11 C113 1.878(6) . ?
C111 C112 1.230(10) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9500 . ?
C112 H11B 0.9500 . ?
C113 C114 1.318(10) . ?
C113 H113 0.9500 . ?
C114 H11C 0.9500 . ?
C114 H11D 0.9500 . ?
C115 C116 1.3081(13) . ?
C115 H115 0.9500 . ?
C116 H11E 0.9500 . ?
C116 H11F 0.9500 . ?
Si12 O14 1.635(3) . ?
Si12 C121 1.852(5) . ?
Si12 C125 1.866(5) . ?
Si12 C123 1.865(5) . ?
C121 C122 1.336(12) . ?
C121 H121 0.9500 . ?
C122 H12A 0.9500 . ?
C122 H12B 0.9500 . ?
C123 C124 1.283(9) . ?
C123 H123 0.9500 . ?
C124 H12C 0.9500 . ?
C124 H12D 0.9500 . ?
C125 C126 1.318(8) . ?
C125 H125 0.9500 . ?
C126 H12E 0.9500 . ?
C126 H12F 0.9500 . ?
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
O11 Si1 C11 C16 79.8(4) . . . . ?
O2 Si1 C11 C16 -161.6(3) . . . . ?
O1 Si1 C11 C16 -40.9(4) . . . . ?
O11 Si1 C11 C12 -99.7(3) . . . . ?
O2 Si1 C11 C12 18.9(4) . . . . ?
O1 Si1 C11 C12 139.5(3) . . . . ?
C16 C11 C12 C13 -1.6(6) . . . . ?
Si1 C11 C12 C13 178.0(4) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
C13 C14 C15 C16 -0.1(9) . . . . ?
C14 C15 C16 C11 0.0(8) . . . . ?
C12 C11 C16 C15 0.8(7) . . . . ?
Si1 C11 C16 C15 -178.8(4) . . . . ?
O5 Si2 C21 C22 111.7(4) . . . . ?
O3 Si2 C21 C22 -8.0(4) . . . . ?
O1 Si2 C21 C22 -127.4(4) . . . . ?
O5 Si2 C21 C26 -75.0(4) . . . . ?
O3 Si2 C21 C26 165.4(3) . . . . ?
O1 Si2 C21 C26 45.9(4) . . . . ?
C26 C21 C22 C23 -0.4(8) . . . . ?
Si2 C21 C22 C23 173.1(5) . . . . ?
C21 C22 C23 C24 2.2(11) . . . . ?
C22 C23 C24 C25 -2.9(12) . . . . ?
C23 C24 C25 C26 1.8(10) . . . . ?
C24 C25 C26 C21 0.0(8) . . . . ?
C22 C21 C26 C25 -0.7(7) . . . . ?
Si2 C21 C26 C25 -174.3(4) . . . . ?
O12 Si3 C31 C36 -151.5(3) . . . . ?
O3 Si3 C31 C36 -30.1(4) . . . . ?
O4 Si3 C31 C36 89.2(3) . . . . ?
O12 Si3 C31 C32 28.0(4) . . . . ?
O3 Si3 C31 C32 149.4(3) . . . . ?
O4 Si3 C31 C32 -91.3(3) . . . . ?
C36 C31 C32 C33 0.9(6) . . . . ?
Si3 C31 C32 C33 -178.6(4) . . . . ?
C31 C32 C33 C34 0.5(8) . . . . ?
C32 C33 C34 C35 -1.5(9) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C32 C31 C36 C35 -1.3(7) . . . . ?
Si3 C31 C36 C35 178.2(4) . . . . ?
C34 C35 C36 C31 0.3(8) . . . . ?
O2 Si4 C41 C42 121.5(3) . . . . ?
O4 Si4 C41 C42 0.4(4) . . . . ?
O6 Si4 C41 C42 -119.8(3) . . . . ?
O2 Si4 C41 C46 -56.0(3) . . . . ?
O4 Si4 C41 C46 -177.1(3) . . . . ?
O6 Si4 C41 C46 62.7(3) . . . . ?
C46 C41 C42 C43 -2.8(6) . . . . ?
Si4 C41 C42 C43 179.6(4) . . . . ?
C41 C42 C43 C44 0.9(8) . . . . ?
C42 C43 C44 C45 1.7(8) . . . . ?
C43 C44 C45 C46 -2.3(8) . . . . ?
C44 C45 C46 C41 0.3(8) . . . . ?
C42 C41 C46 C45 2.3(6) . . . . ?
Si4 C41 C46 C45 179.9(4) . . . . ?
O5 Si5 C51 C56 -157.1(3) . . . . ?
O8 Si5 C51 C56 -36.0(4) . . . . ?
O9 Si5 C51 C56 83.4(4) . . . . ?
O5 Si5 C51 C52 24.0(4) . . . . ?
O8 Si5 C51 C52 145.2(3) . . . . ?
O9 Si5 C51 C52 -95.5(4) . . . . ?
C56 C51 C52 C53 -1.0(7) . . . . ?
Si5 C51 C52 C53 177.9(4) . . . . ?
C51 C52 C53 C54 0.6(8) . . . . ?
C52 C53 C54 C55 0.2(8) . . . . ?
C53 C54 C55 C56 -0.6(8) . . . . ?
C52 C51 C56 C55 0.6(7) . . . . ?
Si5 C51 C56 C55 -178.3(4) . . . . ?
C54 C55 C56 C51 0.2(8) . . . . ?
O14 Si6 C61 C62 22.1(5) . . . . ?
O8 Si6 C61 C62 -97.6(4) . . . . ?
O10 Si6 C61 C62 143.1(4) . . . . ?
O14 Si6 C61 C66 -158.8(3) . . . . ?
O8 Si6 C61 C66 81.5(3) . . . . ?
O10 Si6 C61 C66 -37.8(3) . . . . ?
C66 C61 C62 C63 -0.2(9) . . . . ?
Si6 C61 C62 C63 178.9(6) . . . . ?
C61 C62 C63 C64 1.1(11) . . . . ?
C62 C63 C64 C65 -1.2(10) . . . . ?
C63 C64 C65 C66 0.4(8) . . . . ?
C64 C65 C66 C61 0.5(7) . . . . ?
C62 C61 C66 C65 -0.6(7) . . . . ?
Si6 C61 C66 C65 -179.7(3) . . . . ?
O13 Si7 C71 C76 -79.6(3) . . . . ?
O9 Si7 C71 C76 39.6(3) . . . . ?
O7 Si7 C71 C76 159.7(3) . . . . ?
O13 Si7 C71 C72 101.8(3) . . . . ?
O9 Si7 C71 C72 -139.0(3) . . . . ?
O7 Si7 C71 C72 -18.9(4) . . . . ?
C76 C71 C72 C73 0.1(7) . . . . ?
Si7 C71 C72 C73 178.7(4) . . . . ?
C71 C72 C73 C74 0.5(9) . . . . ?
C72 C73 C74 C75 -0.1(9) . . . . ?
C73 C74 C75 C76 -0.7(8) . . . . ?
C74 C75 C76 C71 1.3(7) . . . . ?
C72 C71 C76 C75 -0.9(6) . . . . ?
Si7 C71 C76 C75 -179.6(3) . . . . ?
O6 Si8 C81 C82 83.1(5) . . . . ?
O7 Si8 C81 C82 -156.4(4) . . . . ?
O10 Si8 C81 C82 -35.2(5) . . . . ?
O6 Si8 C81 C86 -90.7(4) . . . . ?
O7 Si8 C81 C86 29.7(4) . . . . ?
O10 Si8 C81 C86 150.9(3) . . . . ?
C86 C81 C82 C83 -1.1(10) . . . . ?
Si8 C81 C82 C83 -175.2(6) . . . . ?
C81 C82 C83 C84 -0.3(12) . . . . ?
C82 C83 C84 C85 1.0(12) . . . . ?
C83 C84 C85 C86 -0.2(10) . . . . ?
C84 C85 C86 C81 -1.3(8) . . . . ?
C82 C81 C86 C85 1.8(7) . . . . ?
Si8 C81 C86 C85 176.0(4) . . . . ?
O11 Si9 C91 C92 -125.7(10) . . . . ?
C93 Si9 C91 C92 -5.5(11) . . . . ?
C95 Si9 C91 C92 114.7(10) . . . . ?
O11 Si9 C93 C94 -10.0(7) . . . . ?
C95 Si9 C93 C94 110.6(6) . . . . ?
C91 Si9 C93 C94 -130.1(7) . . . . ?
O11 Si9 C95 C96 116.3(5) . . . . ?
C93 Si9 C95 C96 -3.7(6) . . . . ?
C91 Si9 C95 C96 -124.8(6) . . . . ?
O12 Si10 C101 C102 154.5(12) . . . . ?
C105 Si10 C101 C102 35.2(14) . . . . ?
C103 Si10 C101 C102 -89.0(14) . . . . ?
O12 Si10 C103 C104 109.4(10) . . . . ?
C105 Si10 C103 C104 -132.7(10) . . . . ?
C101 Si10 C103 C104 -10.0(10) . . . . ?
O12 Si10 C105 C106 119.6(11) . . . . ?
C101 Si10 C105 C106 -120.0(12) . . . . ?
C103 Si10 C105 C106 3.5(12) . . . . ?
O13 Si11 C111 C112 20.5(8) . . . . ?
C115 Si11 C111 C112 -102.0(7) . . . . ?
C113 Si11 C111 C112 140.6(7) . . . . ?
O13 Si11 C113 C114 -130.4(5) . . . . ?
C111 Si11 C113 C114 106.5(6) . . . . ?
C115 Si11 C113 C114 -8.9(6) . . . . ?
O13 Si11 C115 C116 6.6(8) . . . . ?
C111 Si11 C115 C116 130.4(8) . . . . ?
C113 Si11 C115 C116 -113.4(7) . . . . ?
O14 Si12 C121 C122 -138.5(7) . . . . ?
C125 Si12 C121 C122 -19.0(8) . . . . ?
C123 Si12 C121 C122 102.4(7) . . . . ?
O14 Si12 C123 C124 -133.1(6) . . . . ?
C121 Si12 C123 C124 -14.1(7) . . . . ?
C125 Si12 C123 C124 108.5(7) . . . . ?
O14 Si12 C125 C126 -134.3(5) . . . . ?
C121 Si12 C125 C126 105.9(5) . . . . ?
C123 Si12 C125 C126 -15.5(6) . . . . ?
O11 Si1 O1 Si2 -167.6(3) . . . . ?
O2 Si1 O1 Si2 73.6(3) . . . . ?
C11 Si1 O1 Si2 -44.8(4) . . . . ?
O5 Si2 O1 Si1 -141.7(3) . . . . ?
O3 Si2 O1 Si1 -22.3(4) . . . . ?
C21 Si2 O1 Si1 95.7(3) . . . . ?
O4 Si4 O2 Si1 -46.1(3) . . . . ?
O6 Si4 O2 Si1 72.9(3) . . . . ?
C41 Si4 O2 Si1 -164.8(3) . . . . ?
O11 Si1 O2 Si4 -140.0(3) . . . . ?
O1 Si1 O2 Si4 -21.7(3) . . . . ?
C11 Si1 O2 Si4 99.8(3) . . . . ?
O12 Si3 O3 Si2 -88.3(5) . . . . ?
O4 Si3 O3 Si2 30.5(5) . . . . ?
C31 Si3 O3 Si2 151.4(4) . . . . ?
O5 Si2 O3 Si3 65.7(5) . . . . ?
O1 Si2 O3 Si3 -53.7(5) . . . . ?
C21 Si2 O3 Si3 -172.8(4) . . . . ?
O12 Si3 O4 Si4 108.0(4) . . . . ?
O3 Si3 O4 Si4 -13.1(4) . . . . ?
C31 Si3 O4 Si4 -131.7(3) . . . . ?
O2 Si4 O4 Si3 54.6(4) . . . . ?
O6 Si4 O4 Si3 -63.2(4) . . . . ?
C41 Si4 O4 Si3 174.2(3) . . . . ?
O8 Si5 O5 Si2 67.5(7) . . . . ?
O9 Si5 O5 Si2 -52.0(7) . . . . ?
C51 Si5 O5 Si2 -171.9(6) . . . . ?
O3 Si2 O5 Si5 -95.4(7) . . . . ?
O1 Si2 O5 Si5 24.6(7) . . . . ?
C21 Si2 O5 Si5 145.7(6) . . . . ?
O2 Si4 O6 Si8 37.3(4) . . . . ?
O4 Si4 O6 Si8 157.9(3) . . . . ?
C41 Si4 O6 Si8 -82.6(4) . . . . ?
O7 Si8 O6 Si4 -66.9(4) . . . . ?
O10 Si8 O6 Si4 173.7(3) . . . . ?
C81 Si8 O6 Si4 53.2(4) . . . . ?
O6 Si8 O7 Si7 -123.0(2) . . . . ?
O10 Si8 O7 Si7 -5.4(3) . . . . ?
C81 Si8 O7 Si7 116.0(3) . . . . ?
O13 Si7 O7 Si8 177.5(2) . . . . ?
O9 Si7 O7 Si8 58.2(3) . . . . ?
C71 Si7 O7 Si8 -60.2(3) . . . . ?
O5 Si5 O8 Si6 -135.6(3) . . . . ?
O9 Si5 O8 Si6 -15.7(4) . . . . ?
C51 Si5 O8 Si6 104.5(3) . . . . ?
O14 Si6 O8 Si5 178.6(3) . . . . ?
O10 Si6 O8 Si5 58.0(3) . . . . ?
C61 Si6 O8 Si5 -60.9(3) . . . . ?
O5 Si5 O9 Si7 58.6(4) . . . . ?
O8 Si5 O9 Si7 -62.1(3) . . . . ?
C51 Si5 O9 Si7 177.7(3) . . . . ?
O13 Si7 O9 Si5 -104.4(3) . . . . ?
O7 Si7 O9 Si5 14.6(4) . . . . ?
C71 Si7 O9 Si5 135.1(3) . . . . ?
O6 Si8 O10 Si6 42.9(3) . . . . ?
O7 Si8 O10 Si6 -76.3(3) . . . . ?
C81 Si8 O10 Si6 163.3(2) . . . . ?
O14 Si6 O10 Si8 -90.3(3) . . . . ?
O8 Si6 O10 Si8 28.1(3) . . . . ?
C61 Si6 O10 Si8 150.0(2) . . . . ?
O2 Si1 O11 Si9 -63.9(4) . . . . ?
O1 Si1 O11 Si9 176.3(3) . . . . ?
C11 Si1 O11 Si9 53.3(4) . . . . ?
C93 Si9 O11 Si1 149.9(4) . . . . ?
C95 Si9 O11 Si1 29.7(5) . . . . ?
C91 Si9 O11 Si1 -88.7(5) . . . . ?
O3 Si3 O12 Si10 -55.4(4) . . . . ?
O4 Si3 O12 Si10 -174.9(4) . . . . ?
C31 Si3 O12 Si10 63.7(4) . . . . ?
C105 Si10 O12 Si3 104.6(5) . . . . ?
C101 Si10 O12 Si3 -15.4(6) . . . . ?
C103 Si10 O12 Si3 -135.2(5) . . . . ?
O9 Si7 O13 Si11 -67.5(4) . . . . ?
O7 Si7 O13 Si11 172.7(4) . . . . ?
C71 Si7 O13 Si11 50.7(4) . . . . ?
C111 Si11 O13 Si7 -83.9(5) . . . . ?
C115 Si11 O13 Si7 36.1(5) . . . . ?
C113 Si11 O13 Si7 156.6(4) . . . . ?
O8 Si6 O14 Si12 -149.5(3) . . . . ?
O10 Si6 O14 Si12 -30.8(4) . . . . ?
C61 Si6 O14 Si12 88.0(3) . . . . ?
C121 Si12 O14 Si6 -160.3(4) . . . . ?
C125 Si12 O14 Si6 78.3(4) . . . . ?
C123 Si12 O14 Si6 -40.9(4) . . . . ?
