#------------------------------------------------------------------------------
#$Date: 2018-08-01 04:45:13 +0300 (Wed, 01 Aug 2018) $
#$Revision: 209335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/12/7231270.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_7231270
loop_
_publ_author_name
'Moore, Levi M. J.'
'Zavala, Jacob J.'
'Lamb, Jason T.'
'Reams, Josiah T.'
'Yandek, Gregory R.'
'Guenthner, Andrew J.'
'Haddad, Timothy S.'
'Ghiassi, Kamran B.'
_publ_section_title
;
 Bis-phenylethynyl polyhedral oligomeric silsesquioxanes: new
 high-temperature, processable thermosetting materials
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              27400
_journal_paper_doi               10.1039/C8RA05954C
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C78 H64 O14 Si10, 7(C6 H6)'
_chemical_formula_sum            'C120 H106 O14 Si10'
_chemical_formula_weight         2052.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-23 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                109.5842(14)
_cell_angle_beta                 97.1583(15)
_cell_angle_gamma                103.2582(18)
_cell_formula_units_Z            1
_cell_length_a                   10.7786(4)
_cell_length_b                   15.4840(5)
_cell_length_c                   18.0102(6)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      73.46
_cell_measurement_theta_min      3.17
_cell_volume                     2689.10(17)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84678
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.853
_diffrn_reflns_theta_min         2.669
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.4705
_exptl_absorpt_correction_T_min  0.3145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       needle
_exptl_crystal_F_000             1078
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0351
_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)+(0.0448P)²+1.6363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9574
_reflns_number_total             10474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra05954c2.cif
_cod_data_source_block           kbg326
_cod_original_cell_volume        2689.10(16)
_cod_database_code               7231270
_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.
;
_shelx_estimated_absorpt_t_min   0.484
_shelx_estimated_absorpt_t_max   0.732
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Si1 Si 0.19323(4) 0.51508(3) 0.33675(2) 0.01641(9) Uani 1 1 d . .
Si2 Si 0.47518(4) 0.65612(3) 0.42399(2) 0.01568(9) Uani 1 1 d . .
Si3 Si 0.57508(4) 0.66557(3) 0.59634(2) 0.01521(9) Uani 1 1 d . .
Si4 Si 0.38763(4) 0.49782(3) 0.62239(2) 0.01563(9) Uani 1 1 d . .
Si5 Si 0.80608(4) 0.59449(3) 0.54326(2) 0.01547(9) Uani 1 1 d . .
O1 O 0.32955(10) 0.60113(7) 0.37027(6) 0.0196(2) Uani 1 1 d . .
O2 O 0.57777(10) 0.60125(7) 0.38587(6) 0.0188(2) Uani 1 1 d . .
O3 O 0.48197(10) 0.65848(7) 0.51515(6) 0.0183(2) Uani 1 1 d . .
O4 O 0.51660(10) 0.57273(7) 0.61772(6) 0.0186(2) Uani 1 1 d . .
O5 O 0.27178(10) 0.47885(7) 0.54722(6) 0.0190(2) Uani 1 1 d . .
O6 O 0.71987(10) 0.66507(7) 0.58049(6) 0.0187(2) Uani 1 1 d . .
O7 O 0.83069(10) 0.53326(7) 0.59703(6) 0.0199(2) Uani 1 1 d . .
C1 C 0.24293(18) 0.03766(13) -0.15960(11) 0.0331(4) Uani 1 1 d . .
H1 H 0.3269 0.0833 -0.1407 0.040 Uiso 1 1 calc R U
C2 C 0.2182(2) -0.04354(14) -0.22905(12) 0.0391(4) Uani 1 1 d . .
H2 H 0.2856 -0.0534 -0.2573 0.047 Uiso 1 1 calc R U
C3 C 0.0964(2) -0.11007(13) -0.25739(11) 0.0354(4) Uani 1 1 d . .
H3 H 0.0804 -0.1656 -0.3048 0.042 Uiso 1 1 calc R U
C4 C -0.00221(19) -0.09575(13) -0.21669(11) 0.0332(4) Uani 1 1 d . .
H4 H -0.0863 -0.1411 -0.2365 0.040 Uiso 1 1 calc R U
C5 C 0.02145(17) -0.01525(12) -0.14692(10) 0.0288(4) Uani 1 1 d . .
H5 H -0.0465 -0.0060 -0.1189 0.035 Uiso 1 1 calc R U
C6 C 0.14449(17) 0.05233(11) -0.11755(9) 0.0251(3) Uani 1 1 d . .
C7 C 0.16870(17) 0.13485(12) -0.04400(10) 0.0272(3) Uani 1 1 d . .
C8 C 0.18572(17) 0.20165(12) 0.01792(10) 0.0271(3) Uani 1 1 d . .
C9 C 0.19435(16) 0.27749(11) 0.09322(9) 0.0235(3) Uani 1 1 d . .
C10 C 0.09395(16) 0.26617(11) 0.13459(10) 0.0253(3) Uani 1 1 d . .
H10 H 0.0223 0.2095 0.1127 0.030 Uiso 1 1 calc R U
C11 C 0.09838(15) 0.33695(11) 0.20717(9) 0.0233(3) Uani 1 1 d . .
H11 H 0.0295 0.3278 0.2344 0.028 Uiso 1 1 calc R U
C12 C 0.20186(14) 0.42183(11) 0.24155(9) 0.0188(3) Uani 1 1 d . .
C13 C 0.30197(15) 0.43207(11) 0.19976(9) 0.0214(3) Uani 1 1 d . .
H13 H 0.3734 0.4888 0.2216 0.026 Uiso 1 1 calc R U
C14 C 0.29949(16) 0.36107(12) 0.12691(9) 0.0239(3) Uani 1 1 d . .
H14 H 0.3692 0.3694 0.1001 0.029 Uiso 1 1 calc R U
C15 C 0.05690(15) 0.56420(12) 0.31972(10) 0.0246(3) Uani 1 1 d . .
H15A H 0.0494 0.6085 0.3714 0.037 Uiso 1 1 calc R U
H15B H -0.0245 0.5118 0.2953 0.037 Uiso 1 1 calc R U
H15C H 0.0733 0.5984 0.2833 0.037 Uiso 1 1 calc R U
C16 C 0.51927(15) 0.77916(10) 0.42508(9) 0.0187(3) Uani 1 1 d . .
C17 C 0.42713(16) 0.81422(12) 0.39175(10) 0.0245(3) Uani 1 1 d . .
H17 H 0.3395 0.7748 0.3696 0.029 Uiso 1 1 calc R U
C18 C 0.46159(19) 0.90554(13) 0.39052(11) 0.0320(4) Uani 1 1 d . .
H18 H 0.3979 0.9282 0.3676 0.038 Uiso 1 1 calc R U
C19 C 0.5892(2) 0.96372(12) 0.42285(12) 0.0360(4) Uani 1 1 d . .
H19 H 0.6134 1.0257 0.4208 0.043 Uiso 1 1 calc R U
C20 C 0.68091(19) 0.93168(12) 0.45797(12) 0.0351(4) Uani 1 1 d . .
H20 H 0.7678 0.9721 0.4812 0.042 Uiso 1 1 calc R U
C21 C 0.64612(16) 0.84030(12) 0.45931(10) 0.0265(3) Uani 1 1 d . .
H21 H 0.7097 0.8189 0.4839 0.032 Uiso 1 1 calc R U
C22 C 0.96567(14) 0.66720(10) 0.54015(8) 0.0178(3) Uani 1 1 d . .
C23 C 0.97548(15) 0.74166(11) 0.51189(10) 0.0240(3) Uani 1 1 d . .
H23 H 0.8986 0.7571 0.4959 0.029 Uiso 1 1 calc R U
C24 C 1.09516(16) 0.79359(12) 0.50666(10) 0.0278(4) Uani 1 1 d . .
H24 H 1.1000 0.8442 0.4876 0.033 Uiso 1 1 calc R U
C25 C 1.20758(15) 0.77120(12) 0.52942(10) 0.0261(3) Uani 1 1 d . .
H25 H 1.2897 0.8063 0.5257 0.031 Uiso 1 1 calc R U
C26 C 1.20009(15) 0.69762(12) 0.55760(10) 0.0267(3) Uani 1 1 d . .
H26 H 1.2773 0.6825 0.5733 0.032 Uiso 1 1 calc R U
C27 C 1.08067(15) 0.64610(11) 0.56296(9) 0.0223(3) Uani 1 1 d . .
H27 H 1.0766 0.5958 0.5824 0.027 Uiso 1 1 calc R U
C28 C 0.58293(13) 0.77617(10) 0.68031(9) 0.0174(3) Uani 1 1 d . .
C29 C 0.54877(15) 0.85275(11) 0.66761(9) 0.0224(3) Uani 1 1 d . .
H29 H 0.5230 0.8493 0.6140 0.027 Uiso 1 1 calc R U
C30 C 0.55223(17) 0.93383(12) 0.73257(10) 0.0268(3) Uani 1 1 d . .
H30 H 0.5278 0.9851 0.7233 0.032 Uiso 1 1 calc R U
C31 C 0.59109(16) 0.94005(12) 0.81081(10) 0.0275(4) Uani 1 1 d . .
H31 H 0.5931 0.9955 0.8551 0.033 Uiso 1 1 calc R U
C32 C 0.62700(17) 0.86566(12) 0.82464(10) 0.0277(4) Uani 1 1 d . .
H32 H 0.6548 0.8704 0.8784 0.033 Uiso 1 1 calc R U
C33 C 0.62249(15) 0.78414(11) 0.76000(9) 0.0229(3) Uani 1 1 d . .
H33 H 0.6466 0.7330 0.7699 0.027 Uiso 1 1 calc R U
C34 C 0.33608(14) 0.54270(11) 0.71833(9) 0.0196(3) Uani 1 1 d . .
C35 C 0.30644(15) 0.63003(11) 0.74316(10) 0.0254(3) Uani 1 1 d . .
H35 H 0.3140 0.6672 0.7104 0.030 Uiso 1 1 calc R U
C36 C 0.26601(17) 0.66301(13) 0.81522(11) 0.0341(4) Uani 1 1 d . .
H36 H 0.2465 0.7225 0.8316 0.041 Uiso 1 1 calc R U
C37 C 0.25426(17) 0.60911(15) 0.86290(10) 0.0377(5) Uani 1 1 d . .
H37 H 0.2266 0.6317 0.9121 0.045 Uiso 1 1 calc R U
C38 C 0.28252(17) 0.52267(15) 0.83948(10) 0.0344(4) Uani 1 1 d . .
H38 H 0.2739 0.4858 0.8724 0.041 Uiso 1 1 calc R U
C39 C 0.32367(15) 0.48948(13) 0.76760(10) 0.0255(3) Uani 1 1 d . .
H39 H 0.3435 0.4301 0.7519 0.031 Uiso 1 1 calc R U
C40 C -0.1412(2) 0.10767(19) -0.27089(14) 0.0544(6) Uani 1 1 d . .
H40 H -0.2116 0.0936 -0.2459 0.065 Uiso 1 1 calc R U
C41 C -0.0771(2) 0.20077(18) -0.25663(15) 0.0518(5) Uani 1 1 d . .
H41 H -0.1042 0.2511 -0.2223 0.062 Uiso 1 1 calc R U
C42 C 0.0262(2) 0.22223(18) -0.29152(15) 0.0497(5) Uani 1 1 d . .
H42 H 0.0702 0.2871 -0.2812 0.060 Uiso 1 1 calc R U
C43 C 0.0657(2) 0.1497(2) -0.34139(15) 0.0544(6) Uani 1 1 d . .
H43 H 0.1374 0.1640 -0.3654 0.065 Uiso 1 1 calc R U
C44 C -0.0002(3) 0.0550(2) -0.35639(16) 0.0622(7) Uani 1 1 d . .
H44 H 0.0262 0.0043 -0.3909 0.075 Uiso 1 1 calc R U
C45 C -0.1037(3) 0.03502(19) -0.32114(16) 0.0614(7) Uani 1 1 d . .
H45 H -0.1493 -0.0296 -0.3318 0.074 Uiso 1 1 calc R U
C46 C 0.5650(2) 0.73465(15) 0.21510(11) 0.0405(5) Uani 1 1 d . .
H46 H 0.5951 0.7798 0.2691 0.049 Uiso 1 1 calc R U
C47 C 0.6495(2) 0.72503(15) 0.16335(12) 0.0393(4) Uani 1 1 d . .
H47 H 0.7382 0.7632 0.1818 0.047 Uiso 1 1 calc R U
C48 C 0.6052(2) 0.65992(16) 0.08472(12) 0.0445(5) Uani 1 1 d . .
H48 H 0.6635 0.6529 0.0491 0.053 Uiso 1 1 calc R U
C49 C 0.4763(3) 0.60498(15) 0.05782(13) 0.0509(6) Uani 1 1 d . .
H49 H 0.4455 0.5609 0.0034 0.061 Uiso 1 1 calc R U
C50 C 0.3920(2) 0.61391(15) 0.10979(15) 0.0494(6) Uani 1 1 d . .
H50 H 0.3034 0.5756 0.0915 0.059 Uiso 1 1 calc R U
C51 C 0.4370(2) 0.67870(16) 0.18836(14) 0.0467(5) Uani 1 1 d . .
H51 H 0.3793 0.6848 0.2243 0.056 Uiso 1 1 calc R U
C52 C 0.6610(2) 1.09369(14) 1.02559(12) 0.0499(6) Uani 1 1 d . .
H52 H 0.6375 1.0583 1.0583 0.060 Uiso 1 1 calc R U
C53 C 0.7814(2) 1.10308(14) 1.00506(14) 0.0495(6) Uani 1 1 d . .
H53 H 0.8403 1.0735 1.0232 0.059 Uiso 1 1 calc R U
C54 C 0.81614(19) 1.15551(14) 0.95819(13) 0.0400(4) Uani 1 1 d . .
H54 H 0.8993 1.1626 0.9446 0.048 Uiso 1 1 calc R U
C55 C 0.73001(18) 1.19740(12) 0.93119(11) 0.0324(4) Uani 1 1 d . .
H55 H 0.7539 1.2334 0.8990 0.039 Uiso 1 1 calc R U
C56 C 0.60873(18) 1.18727(12) 0.95077(12) 0.0342(4) Uani 1 1 d . .
H56 H 0.5489 1.2155 0.9315 0.041 Uiso 1 1 calc R U
C57 C 0.5752(2) 1.13584(13) 0.99845(12) 0.0418(5) Uani 1 1 d . .
H57 H 0.4925 1.1295 1.0126 0.050 Uiso 1 1 calc R U
C58 C 0.02617(19) 0.45694(16) 1.05337(13) 0.0428(5) Uani 1 1 d . .
H58 H 0.0442 0.4276 1.0905 0.051 Uiso 1 1 calc R U
C58\ C 0.03305(19) 0.41515(15) 0.97424(14) 0.0424(5) Uani 1 1 d . .
H58B H 0.0556 0.3569 0.9563 0.051 Uiso 1 1 calc R U
C60 C 0.0069(2) 0.45857(16) 0.92091(12) 0.0433(5) Uani 1 1 d . .
H60 H 0.0117 0.4301 0.8661 0.052 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Si1 O1 110.07(6) 2_666 .
O7 Si1 C15 108.25(7) 2_666 .
O1 Si1 C15 109.30(7) . .
O7 Si1 C12 108.88(6) 2_666 .
O1 Si1 C12 109.26(6) . .
C15 Si1 C12 111.06(7) . .
O1 Si2 O3 110.13(5) . .
O1 Si2 O2 110.39(6) . .
O3 Si2 O2 108.03(6) . .
O1 Si2 C16 108.14(6) . .
O3 Si2 C16 110.42(6) . .
O2 Si2 C16 109.74(6) . .
O4 Si3 O6 107.78(6) . .
O4 Si3 O3 109.46(5) . .
O6 Si3 O3 109.44(5) . .
O4 Si3 C28 110.27(6) . .
O6 Si3 C28 110.55(6) . .
O3 Si3 C28 109.31(6) . .
O5 Si4 O2 109.99(6) . 2_666
O5 Si4 O4 107.65(6) . .
O2 Si4 O4 107.98(6) 2_666 .
O5 Si4 C34 110.16(6) . .
O2 Si4 C34 108.58(6) 2_666 .
O4 Si4 C34 112.46(6) . .
O7 Si5 O5 108.64(6) . 2_666
O7 Si5 O6 111.46(6) . .
O5 Si5 O6 108.87(6) 2_666 .
O7 Si5 C22 108.68(6) . .
O5 Si5 C22 110.11(6) 2_666 .
O6 Si5 C22 109.07(6) . .
Si2 O1 Si1 154.63(7) . .
Si4 O2 Si2 137.15(7) 2_666 .
Si2 O3 Si3 145.57(7) . .
Si3 O4 Si4 147.19(7) . .
Si4 O5 Si5 144.38(7) . 2_666
Si3 O6 Si5 142.85(7) . .
Si5 O7 Si1 157.10(7) . 2_666
C2 C1 C6 119.99(17) . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C3 C2 C1 120.56(18) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 119.93(16) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.10(17) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 120.43(16) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 118.99(15) . .
C1 C6 C7 121.08(16) . .
C5 C6 C7 119.92(15) . .
C8 C7 C6 177.83(19) . .
C7 C8 C9 174.60(19) . .
C14 C9 C10 118.87(14) . .
C14 C9 C8 122.71(15) . .
C10 C9 C8 118.41(15) . .
C11 C10 C9 120.40(15) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 121.74(15) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C13 C12 C11 117.30(14) . .
C13 C12 Si1 124.60(11) . .
C11 C12 Si1 118.04(11) . .
C14 C13 C12 121.65(14) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C9 120.03(14) . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 117.81(14) . .
C21 C16 Si2 120.90(12) . .
C17 C16 Si2 121.30(11) . .
C18 C17 C16 121.09(15) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 119.86(17) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 120.09(16) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 119.93(17) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C16 121.17(16) . .
C20 C21 H21 119.4 . .
C16 C21 H21 119.4 . .
C23 C22 C27 117.93(14) . .
C23 C22 Si5 121.57(11) . .
C27 C22 Si5 120.45(11) . .
C24 C23 C22 121.32(15) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C25 C24 C23 119.68(15) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C26 C25 C24 119.96(14) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C27 C26 C25 120.26(15) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C22 120.85(15) . .
C26 C27 H27 119.6 . .
C22 C27 H27 119.6 . .
C29 C28 C33 118.27(14) . .
C29 C28 Si3 122.33(11) . .
C33 C28 Si3 119.39(12) . .
C30 C29 C28 120.62(15) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C31 C30 C29 120.17(16) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C32 C31 C30 120.10(15) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C33 119.97(15) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C28 120.87(15) . .
C32 C33 H33 119.6 . .
C28 C33 H33 119.6 . .
C39 C34 C35 118.37(14) . .
C39 C34 Si4 120.66(12) . .
C35 C34 Si4 120.96(12) . .
C36 C35 C34 120.70(17) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C37 C36 C35 119.91(17) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C38 C37 C36 120.37(16) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C37 C38 C39 120.00(17) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C34 120.64(17) . .
C38 C39 H39 119.7 . .
C34 C39 H39 119.7 . .
C45 C40 C41 119.9(2) . .
C45 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C40 C41 C42 120.7(2) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C41 C42 C43 119.9(2) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C42 C43 C44 119.4(2) . .
C42 C43 H43 120.3 . .
C44 C43 H43 120.3 . .
C45 C44 C43 119.8(2) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C40 C45 C44 120.3(2) . .
C40 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C51 C46 C47 119.89(19) . .
C51 C46 H46 120.1 . .
C47 C46 H46 120.1 . .
C46 C47 C48 119.9(2) . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C47 C48 C49 120.0(2) . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C50 C49 C48 120.12(19) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C51 C50 C49 119.6(2) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C46 C51 C50 120.5(2) . .
C46 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C57 C52 C53 119.82(19) . .
C57 C52 H52 120.1 . .
C53 C52 H52 120.1 . .
C52 C53 C54 120.1(2) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C55 C54 C53 119.8(2) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
C54 C55 C56 120.29(18) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C57 C56 C55 119.61(19) . .
C57 C56 H56 120.2 . .
C55 C56 H56 120.2 . .
C52 C57 C56 120.3(2) . .
C52 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
C58\ C58 C60 120.13(19) . 2_567
C58\ C58 H58 119.9 . .
C60 C58 H58 119.9 2_567 .
C58 C58\ C60 119.4(2) . .
C58 C58\ H58B 120.3 . .
C60 C58\ H58B 120.3 . .
C58 C60 C58\ 120.4(2) 2_567 .
C58 C60 H60 119.8 2_567 .
C58\ C60 H60 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O7 1.6234(11) 2_666
Si1 O1 1.6250(10) .
Si1 C15 1.8408(16) .
Si1 C12 1.8641(15) .
Si2 O1 1.6066(11) .
Si2 O3 1.6219(10) .
Si2 O2 1.6263(11) .
Si2 C16 1.8475(15) .
Si3 O4 1.6211(11) .
Si3 O6 1.6224(10) .
Si3 O3 1.6228(11) .
Si3 C28 1.8419(15) .
Si4 O5 1.6193(11) .
Si4 O2 1.6242(11) 2_666
Si4 O4 1.6247(11) .
Si4 C34 1.8410(15) .
Si5 O7 1.6045(11) .
Si5 O5 1.6219(10) 2_666
Si5 O6 1.6240(11) .
Si5 C22 1.8459(15) .
O2 Si4 1.6241(11) 2_666
O5 Si5 1.6220(10) 2_666
O7 Si1 1.6233(11) 2_666
C1 C2 1.388(3) .
C1 C6 1.395(2) .
C1 H1 0.9500 .
C2 C3 1.380(3) .
C2 H2 0.9500 .
C3 C4 1.382(3) .
C3 H3 0.9500 .
C4 C5 1.386(2) .
C4 H4 0.9500 .
C5 C6 1.397(2) .
C5 H5 0.9500 .
C6 C7 1.443(2) .
C7 C8 1.198(2) .
C8 C9 1.441(2) .
C9 C14 1.399(2) .
C9 C10 1.399(2) .
C10 C11 1.383(2) .
C10 H10 0.9500 .
C11 C12 1.402(2) .
C11 H11 0.9500 .
C12 C13 1.400(2) .
C13 C14 1.393(2) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.397(2) .
C16 C17 1.399(2) .
C17 C18 1.386(2) .
C17 H17 0.9500 .
C18 C19 1.386(3) .
C18 H18 0.9500 .
C19 C20 1.380(3) .
C19 H19 0.9500 .
C20 C21 1.388(2) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.397(2) .
C22 C27 1.400(2) .
C23 C24 1.387(2) .
C23 H23 0.9500 .
C24 C25 1.386(2) .
C24 H24 0.9500 .
C25 C26 1.385(2) .
C25 H25 0.9500 .
C26 C27 1.384(2) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.398(2) .
C28 C33 1.401(2) .
C29 C30 1.389(2) .
C29 H29 0.9500 .
C30 C31 1.383(2) .
C30 H30 0.9500 .
C31 C32 1.383(3) .
C31 H31 0.9500 .
C32 C33 1.387(2) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C39 1.398(2) .
C34 C35 1.400(2) .
C35 C36 1.391(2) .
C35 H35 0.9500 .
C36 C37 1.382(3) .
C36 H36 0.9500 .
C37 C38 1.379(3) .
C37 H37 0.9500 .
C38 C39 1.392(2) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.365(4) .
C40 C41 1.368(3) .
C40 H40 0.9500 .
C41 C42 1.374(3) .
C41 H41 0.9500 .
C42 C43 1.374(3) .
C42 H42 0.9500 .
C43 C44 1.391(4) .
C43 H43 0.9500 .
C44 C45 1.376(4) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C51 1.376(3) .
C46 C47 1.379(3) .
C46 H46 0.9500 .
C47 C48 1.380(3) .
C47 H47 0.9500 .
C48 C49 1.380(3) .
C48 H48 0.9500 .
C49 C50 1.379(4) .
C49 H49 0.9500 .
C50 C51 1.378(3) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C57 1.378(3) .
C52 C53 1.382(4) .
C52 H52 0.9500 .
C53 C54 1.382(3) .
C53 H53 0.9500 .
C54 C55 1.376(3) .
C54 H54 0.9500 .
C55 C56 1.384(3) .
C55 H55 0.9500 .
C56 C57 1.381(3) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C58\ 1.373(3) .
C58 C60 1.379(3) 2_567
C58 H58 0.9500 .
C58\ C60 1.381(3) .
C58\ H58B 0.9500 .
C60 C58 1.379(3) 2_567
C60 H60 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_4
O3 Si2 O1 Si1 -44.72(18) . .
O2 Si2 O1 Si1 74.48(18) . .
C16 Si2 O1 Si1 -165.45(16) . .
O7 Si1 O1 Si2 26.37(19) 2_666 .
C15 Si1 O1 Si2 145.14(17) . .
C12 Si1 O1 Si2 -93.14(17) . .
O1 Si2 O2 Si4 -71.50(11) . 2_666
O3 Si2 O2 Si4 48.96(11) . 2_666
C16 Si2 O2 Si4 169.40(10) . 2_666
O1 Si2 O3 Si3 154.37(11) . .
O2 Si2 O3 Si3 33.75(14) . .
C16 Si2 O3 Si3 -86.27(13) . .
O4 Si3 O3 Si2 -122.45(12) . .
O6 Si3 O3 Si2 -4.54(14) . .
C28 Si3 O3 Si2 116.67(12) . .
O6 Si3 O4 Si4 -159.23(12) . .
O3 Si3 O4 Si4 -40.28(14) . .
C28 Si3 O4 Si4 80.01(14) . .
O5 Si4 O4 Si3 36.08(14) . .
O2 Si4 O4 Si3 154.78(12) 2_666 .
C34 Si4 O4 Si3 -85.45(14) . .
O2 Si4 O5 Si5 -18.08(14) 2_666 2_666
O4 Si4 O5 Si5 99.34(12) . 2_666
C34 Si4 O5 Si5 -137.72(12) . 2_666
O4 Si3 O6 Si5 35.24(13) . .
O3 Si3 O6 Si5 -83.73(12) . .
C28 Si3 O6 Si5 155.82(11) . .
O7 Si5 O6 Si3 -68.28(12) . .
O5 Si5 O6 Si3 51.54(13) 2_666 .
C22 Si5 O6 Si3 171.72(11) . .
O5 Si5 O7 Si1 -101.62(19) 2_666 2_666
O6 Si5 O7 Si1 18.3(2) . 2_666
C22 Si5 O7 Si1 138.57(18) . 2_666
C6 C1 C2 C3 0.4(3) . .
C1 C2 C3 C4 0.3(3) . .
C2 C3 C4 C5 -0.7(3) . .
C3 C4 C5 C6 0.5(3) . .
C2 C1 C6 C5 -0.6(3) . .
C2 C1 C6 C7 178.33(18) . .
C4 C5 C6 C1 0.2(3) . .
C4 C5 C6 C7 -178.77(16) . .
C14 C9 C10 C11 0.6(2) . .
C8 C9 C10 C11 179.79(15) . .
C9 C10 C11 C12 0.3(3) . .
C10 C11 C12 C13 -0.6(2) . .
C10 C11 C12 Si1 176.77(13) . .
O7 Si1 C12 C13 -129.21(13) 2_666 .
O1 Si1 C12 C13 -8.96(15) . .
C15 Si1 C12 C13 111.68(14) . .
O7 Si1 C12 C11 53.68(13) 2_666 .
O1 Si1 C12 C11 173.92(11) . .
C15 Si1 C12 C11 -65.43(14) . .
C11 C12 C13 C14 0.0(2) . .
Si1 C12 C13 C14 -177.12(12) . .
C12 C13 C14 C9 0.8(2) . .
C10 C9 C14 C13 -1.1(2) . .
C8 C9 C14 C13 179.72(15) . .
O1 Si2 C16 C21 -172.43(12) . .
O3 Si2 C16 C21 67.01(14) . .
O2 Si2 C16 C21 -51.97(14) . .
O1 Si2 C16 C17 7.54(14) . .
O3 Si2 C16 C17 -113.01(12) . .
O2 Si2 C16 C17 128.00(12) . .
C21 C16 C17 C18 1.9(2) . .
Si2 C16 C17 C18 -178.03(13) . .
C16 C17 C18 C19 -0.1(3) . .
C17 C18 C19 C20 -1.6(3) . .
C18 C19 C20 C21 1.4(3) . .
C19 C20 C21 C16 0.4(3) . .
C17 C16 C21 C20 -2.1(2) . .
Si2 C16 C21 C20 177.88(13) . .
O7 Si5 C22 C23 -166.90(12) . .
O5 Si5 C22 C23 74.22(14) 2_666 .
O6 Si5 C22 C23 -45.19(14) . .
O7 Si5 C22 C27 15.98(14) . .
O5 Si5 C22 C27 -102.90(12) 2_666 .
O6 Si5 C22 C27 137.69(12) . .
C27 C22 C23 C24 -0.2(2) . .
Si5 C22 C23 C24 -177.39(12) . .
C22 C23 C24 C25 0.4(3) . .
C23 C24 C25 C26 -0.3(3) . .
C24 C25 C26 C27 0.2(3) . .
C25 C26 C27 C22 0.0(2) . .
C23 C22 C27 C26 0.0(2) . .
Si5 C22 C27 C26 177.25(12) . .
O4 Si3 C28 C29 -138.90(12) . .
O6 Si3 C28 C29 102.01(13) . .
O3 Si3 C28 C29 -18.52(14) . .
O4 Si3 C28 C33 40.12(13) . .
O6 Si3 C28 C33 -78.97(13) . .
O3 Si3 C28 C33 160.50(11) . .
C33 C28 C29 C30 -1.0(2) . .
Si3 C28 C29 C30 178.05(12) . .
C28 C29 C30 C31 0.7(2) . .
C29 C30 C31 C32 0.2(3) . .
C30 C31 C32 C33 -0.8(3) . .
C31 C32 C33 C28 0.6(3) . .
C29 C28 C33 C32 0.3(2) . .
Si3 C28 C33 C32 -178.72(12) . .
O5 Si4 C34 C39 116.32(12) . .
O2 Si4 C34 C39 -4.18(14) 2_666 .
O4 Si4 C34 C39 -123.60(12) . .
O5 Si4 C34 C35 -62.69(14) . .
O2 Si4 C34 C35 176.81(12) 2_666 .
O4 Si4 C34 C35 57.39(14) . .
C39 C34 C35 C36 0.2(2) . .
Si4 C34 C35 C36 179.21(13) . .
C34 C35 C36 C37 -0.3(3) . .
C35 C36 C37 C38 0.0(3) . .
C36 C37 C38 C39 0.3(3) . .
C37 C38 C39 C34 -0.4(3) . .
C35 C34 C39 C38 0.1(2) . .
Si4 C34 C39 C38 -178.89(13) . .
C45 C40 C41 C42 -0.9(4) . .
C40 C41 C42 C43 0.1(4) . .
C41 C42 C43 C44 0.4(3) . .
C42 C43 C44 C45 -0.2(4) . .
C41 C40 C45 C44 1.2(4) . .
C43 C44 C45 C40 -0.6(4) . .
C51 C46 C47 C48 0.6(3) . .
C46 C47 C48 C49 0.4(3) . .
C47 C48 C49 C50 -1.0(3) . .
C48 C49 C50 C51 0.7(3) . .
C47 C46 C51 C50 -0.9(3) . .
C49 C50 C51 C46 0.3(3) . .
C57 C52 C53 C54 0.7(3) . .
C52 C53 C54 C55 -0.8(3) . .
C53 C54 C55 C56 0.0(3) . .
C54 C55 C56 C57 0.8(3) . .
C53 C52 C57 C56 0.1(3) . .
C55 C56 C57 C52 -0.9(3) . .
C60 C58 C58\ C60 0.2(3) 2_567 .
C58 C58\ C60 C58 -0.2(3) . 2_567
