#------------------------------------------------------------------------------
#$Date: 2026-04-18 01:17:18 +0200 (Sat, 18 Apr 2026) $
#$Revision: 305578 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/08/7720888.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_7720888
loop_
_publ_author_name
'Coschigano, Marissa'
'Marro, Eric A.'
'Li, Ruoxi'
'Gregory, Sydney L.'
'Gittens, Alexandra F.'
'Siegler, Maxime A.'
'Klausen, Rebekka S.'
_publ_section_title
;
 A Trifunctional Cyclohexasilane for Branched Poly(cyclosilane)s
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00742B
_journal_year                    2026
_chemical_formula_moiety         'C42 H48 Si6'
_chemical_formula_sum            'C42 H48 Si6'
_chemical_formula_weight         721.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-03-25 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.4360(11)
_cell_angle_beta                 92.2033(12)
_cell_angle_gamma                106.3149(13)
_cell_formula_units_Z            4
_cell_length_a                   10.40544(16)
_cell_length_b                   11.84513(16)
_cell_length_c                   34.7565(5)
_cell_measurement_reflns_used    34358
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      76.5260
_cell_measurement_theta_min      3.7780
_cell_volume                     4107.57(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            50229
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.899
_diffrn_reflns_theta_min         2.545
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         16679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0376
_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)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14937
_reflns_number_total             16679
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9908° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.14 0.06 0.99] (direct)
;
_cod_data_source_file            d6dt00742b2.cif
_cod_data_source_block           3
_cod_database_code               7720888
_shelx_shelxl_version_number     2018/3
_oxdiff_twin_integration_method  simultaneous
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.637
_oxdiff_exptl_absorpt_empirical_full_max 1.824
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.0611(3) 0.2464(2) 0.04199(7) 0.0181(5) Uani 1 1 d . . . . .
C2A C -0.0361(3) 0.1428(2) 0.03012(7) 0.0225(5) Uani 1 1 d . . . . .
H2A H -0.012275 0.071080 0.028906 0.027 Uiso 1 1 calc R U . . .
C3A C -0.1663(3) 0.1429(3) 0.02012(8) 0.0275(6) Uani 1 1 d . . . . .
H3A H -0.230821 0.071613 0.012295 0.033 Uiso 1 1 calc R U . . .
C4A C -0.2028(3) 0.2471(3) 0.02151(9) 0.0323(6) Uani 1 1 d . . . . .
H4A H -0.292014 0.247322 0.014688 0.039 Uiso 1 1 calc R U . . .
C5A C -0.1078(3) 0.3503(3) 0.03293(10) 0.0356(7) Uani 1 1 d . . . . .
H5A H -0.131781 0.421980 0.033689 0.043 Uiso 1 1 calc R U . . .
C6A C 0.0223(3) 0.3500(3) 0.04330(8) 0.0270(6) Uani 1 1 d . . . . .
H6A H 0.086003 0.421474 0.051420 0.032 Uiso 1 1 calc R U . . .
C7A C 0.3012(3) 0.1962(2) 0.00753(6) 0.0173(5) Uani 1 1 d . . . . .
C8A C 0.4160(3) 0.1569(2) 0.00637(7) 0.0183(5) Uani 1 1 d . . . . .
H8A H 0.463499 0.150515 0.029770 0.022 Uiso 1 1 calc R U . . .
C9A C 0.4623(3) 0.1271(2) -0.02830(7) 0.0211(5) Uani 1 1 d . . . . .
H9A H 0.540395 0.100511 -0.028332 0.025 Uiso 1 1 calc R U . . .
C10A C 0.3942(3) 0.1362(2) -0.06291(7) 0.0248(6) Uani 1 1 d . . . . .
H10A H 0.425637 0.116425 -0.086624 0.030 Uiso 1 1 calc R U . . .
C11A C 0.2801(3) 0.1744(3) -0.06237(7) 0.0282(6) Uani 1 1 d . . . . .
H11A H 0.232603 0.180107 -0.085828 0.034 Uiso 1 1 calc R U . . .
C12A C 0.2347(3) 0.2043(3) -0.02772(7) 0.0244(5) Uani 1 1 d . . . . .
H12A H 0.156634 0.230876 -0.027936 0.029 Uiso 1 1 calc R U . . .
C13A C 0.3729(3) 0.5349(3) 0.03090(7) 0.0258(6) Uani 1 1 d . . . . .
H13A H 0.446802 0.607125 0.034499 0.039 Uiso 1 1 calc R U . . .
H13B H 0.287275 0.554105 0.031372 0.039 Uiso 1 1 calc R U . . .
H13C H 0.379726 0.497787 0.006061 0.039 Uiso 1 1 calc R U . . .
C14A C 0.5577(3) 0.4145(3) 0.07285(7) 0.0244(6) Uani 1 1 d . . . . .
H14A H 0.570726 0.371128 0.049880 0.037 Uiso 1 1 calc R U . . .
H14B H 0.571125 0.371458 0.095929 0.037 Uiso 1 1 calc R U . . .
H14C H 0.622471 0.492680 0.073713 0.037 Uiso 1 1 calc R U . . .
C15A C 0.1667(3) 0.5374(2) 0.12377(8) 0.0252(5) Uani 1 1 d . . . . .
C16A C 0.0491(3) 0.4780(3) 0.14182(11) 0.0371(7) Uani 1 1 d . . . . .
H16A H 0.052346 0.418921 0.159863 0.045 Uiso 1 1 calc R U . . .
C17A C -0.0720(4) 0.5029(3) 0.13410(14) 0.0533(11) Uani 1 1 d . . . . .
H17A H -0.149800 0.462129 0.147028 0.064 Uiso 1 1 calc R U . . .
C18A C -0.0783(4) 0.5875(3) 0.10745(14) 0.0533(11) Uani 1 1 d . . . . .
H18A H -0.161232 0.603673 0.101694 0.064 Uiso 1 1 calc R U . . .
C19A C 0.0351(4) 0.6485(3) 0.08917(12) 0.0416(8) Uani 1 1 d . . . . .
H19A H 0.030342 0.706912 0.071017 0.050 Uiso 1 1 calc R U . . .
C20A C 0.1564(3) 0.6242(2) 0.09742(9) 0.0288(6) Uani 1 1 d . . . . .
H20A H 0.234230 0.667262 0.084940 0.035 Uiso 1 1 calc R U . . .
C21A C 0.4621(3) 0.6391(2) 0.14701(7) 0.0237(6) Uani 1 1 d . . . . .
C22A C 0.4277(3) 0.7368(2) 0.16125(8) 0.0290(6) Uani 1 1 d . . . . .
H22A H 0.335908 0.734628 0.162078 0.035 Uiso 1 1 calc R U . . .
C23A C 0.5263(4) 0.8376(3) 0.17432(8) 0.0378(8) Uani 1 1 d . . . . .
H23A H 0.501086 0.903423 0.183772 0.045 Uiso 1 1 calc R U . . .
C24A C 0.6600(4) 0.8421(3) 0.17355(8) 0.0383(8) Uani 1 1 d . . . . .
H24A H 0.726913 0.911104 0.182105 0.046 Uiso 1 1 calc R U . . .
C25A C 0.6961(3) 0.7456(3) 0.16029(8) 0.0343(7) Uani 1 1 d . . . . .
H25A H 0.787875 0.747347 0.160231 0.041 Uiso 1 1 calc R U . . .
C26A C 0.5976(3) 0.6460(3) 0.14701(8) 0.0288(6) Uani 1 1 d . . . . .
H26A H 0.623760 0.580516 0.137644 0.035 Uiso 1 1 calc R U . . .
C27A C 0.2818(4) 0.4163(3) 0.22492(8) 0.0435(9) Uani 1 1 d . . . . .
H27A H 0.307539 0.373294 0.246484 0.065 Uiso 1 1 calc R U . . .
H27B H 0.184624 0.404079 0.224156 0.065 Uiso 1 1 calc R U . . .
H27C H 0.327454 0.500481 0.228304 0.065 Uiso 1 1 calc R U . . .
C28A C 0.5130(3) 0.3618(3) 0.18430(9) 0.0376(8) Uani 1 1 d . . . . .
H28A H 0.567928 0.440981 0.191984 0.056 Uiso 1 1 calc R U . . .
H28B H 0.542780 0.338970 0.159774 0.056 Uiso 1 1 calc R U . . .
H28C H 0.522332 0.305932 0.204114 0.056 Uiso 1 1 calc R U . . .
C29A C 0.2297(3) 0.0602(2) 0.19940(7) 0.0235(5) Uani 1 1 d . . . . .
C30A C 0.1547(4) -0.0578(3) 0.19615(9) 0.0372(7) Uani 1 1 d . . . . .
H30A H 0.087719 -0.081544 0.176059 0.045 Uiso 1 1 calc R U . . .
C31A C 0.1761(4) -0.1412(3) 0.22169(11) 0.0480(9) Uani 1 1 d . . . . .
H31A H 0.124627 -0.221115 0.218705 0.058 Uiso 1 1 calc R U . . .
C32A C 0.2719(4) -0.1083(3) 0.25136(10) 0.0447(9) Uani 1 1 d . . . . .
H32A H 0.285954 -0.165005 0.268974 0.054 Uiso 1 1 calc R U . . .
C33A C 0.3465(4) 0.0067(3) 0.25518(10) 0.0490(10) Uani 1 1 d . . . . .
H33A H 0.412543 0.029886 0.275541 0.059 Uiso 1 1 calc R U . . .
C34A C 0.3260(4) 0.0905(3) 0.22928(9) 0.0387(8) Uani 1 1 d . . . . .
H34A H 0.379208 0.169831 0.232230 0.046 Uiso 1 1 calc R U . . .
C35A C 0.0141(3) 0.1639(2) 0.16931(8) 0.0238(5) Uani 1 1 d . . . . .
C36A C -0.0765(3) 0.1631(3) 0.13867(9) 0.0318(6) Uani 1 1 d . . . . .
H36A H -0.048029 0.162966 0.113033 0.038 Uiso 1 1 calc R U . . .
C37A C -0.2075(3) 0.1624(3) 0.14494(12) 0.0436(8) Uani 1 1 d . . . . .
H37A H -0.267634 0.161692 0.123621 0.052 Uiso 1 1 calc R U . . .
C38A C -0.2514(4) 0.1628(3) 0.18220(12) 0.0456(9) Uani 1 1 d . . . . .
H38A H -0.341242 0.162305 0.186421 0.055 Uiso 1 1 calc R U . . .
C39A C -0.1629(4) 0.1639(3) 0.21312(11) 0.0422(8) Uani 1 1 d . . . . .
H39A H -0.191939 0.164617 0.238684 0.051 Uiso 1 1 calc R U . . .
C40A C -0.0322(3) 0.1641(3) 0.20686(9) 0.0314(6) Uani 1 1 d . . . . .
H40A H 0.027422 0.164368 0.228288 0.038 Uiso 1 1 calc R U . . .
C41A C 0.4116(4) 0.0819(3) 0.10914(8) 0.0379(8) Uani 1 1 d . . . . .
H41A H 0.414460 0.035326 0.132182 0.057 Uiso 1 1 calc R U . . .
H41B H 0.479363 0.158217 0.112110 0.057 Uiso 1 1 calc R U . . .
H41C H 0.430030 0.039825 0.086547 0.057 Uiso 1 1 calc R U . . .
C42A C 0.1191(4) -0.0413(3) 0.08900(9) 0.0431(9) Uani 1 1 d . . . . .
H42A H 0.135420 -0.064056 0.062862 0.065 Uiso 1 1 calc R U . . .
H42B H 0.027100 -0.035692 0.089977 0.065 Uiso 1 1 calc R U . . .
H42C H 0.131714 -0.100711 0.107115 0.065 Uiso 1 1 calc R U . . .
Si1A Si 0.23841(6) 0.24302(6) 0.05398(2) 0.01408(13) Uani 1 1 d . . . . .
Si2A Si 0.38222(7) 0.43020(6) 0.07096(2) 0.01541(13) Uani 1 1 d . . . . .
Si3A Si 0.32966(7) 0.49964(6) 0.13045(2) 0.01751(14) Uani 1 1 d . . . . .
Si4A Si 0.33148(8) 0.36115(6) 0.17858(2) 0.02085(15) Uani 1 1 d . . . . .
Si5A Si 0.19504(7) 0.16948(6) 0.16355(2) 0.01740(13) Uani 1 1 d . . . . .
Si6A Si 0.24016(8) 0.10541(6) 0.10253(2) 0.01894(14) Uani 1 1 d . . . . .
C1B C 0.6201(2) 0.5083(2) 0.31271(6) 0.0169(5) Uani 1 1 d . . . . .
C2B C 0.7229(3) 0.5040(3) 0.28830(8) 0.0261(6) Uani 1 1 d . . . . .
H2B H 0.789578 0.574535 0.282858 0.031 Uiso 1 1 calc R U . . .
C3B C 0.7291(3) 0.3982(3) 0.27188(8) 0.0289(6) Uani 1 1 d . . . . .
H3B H 0.798638 0.397524 0.255021 0.035 Uiso 1 1 calc R U . . .
C4B C 0.6351(3) 0.2944(3) 0.27994(8) 0.0256(6) Uani 1 1 d . . . . .
H4B H 0.640761 0.222174 0.269102 0.031 Uiso 1 1 calc R U . . .
C5B C 0.5320(3) 0.2958(2) 0.30397(8) 0.0258(5) Uani 1 1 d . . . . .
H5B H 0.467047 0.224572 0.309789 0.031 Uiso 1 1 calc R U . . .
C6B C 0.5243(3) 0.4021(2) 0.31943(7) 0.0233(5) Uani 1 1 d . . . . .
H6B H 0.451493 0.402478 0.335068 0.028 Uiso 1 1 calc R U . . .
C7B C 0.4323(2) 0.6400(2) 0.34068(6) 0.0158(4) Uani 1 1 d . . . . .
C8B C 0.3620(3) 0.6263(2) 0.30477(7) 0.0201(5) Uani 1 1 d . . . . .
H8B H 0.408496 0.622568 0.282010 0.024 Uiso 1 1 calc R U . . .
C9B C 0.2266(3) 0.6180(2) 0.30188(7) 0.0229(5) Uani 1 1 d . . . . .
H9B H 0.180962 0.608722 0.277356 0.027 Uiso 1 1 calc R U . . .
C10B C 0.1578(3) 0.6233(2) 0.33496(8) 0.0244(5) Uani 1 1 d . . . . .
H10B H 0.064716 0.616934 0.333188 0.029 Uiso 1 1 calc R U . . .
C11B C 0.2253(3) 0.6379(3) 0.37048(8) 0.0291(6) Uani 1 1 d . . . . .
H11B H 0.178632 0.642751 0.393124 0.035 Uiso 1 1 calc R U . . .
C12B C 0.3606(3) 0.6456(3) 0.37325(7) 0.0230(5) Uani 1 1 d . . . . .
H12B H 0.405396 0.654848 0.397905 0.028 Uiso 1 1 calc R U . . .
C13B C 0.6662(4) 0.8677(3) 0.27546(8) 0.0366(7) Uani 1 1 d . . . . .
H13D H 0.714886 0.948035 0.268642 0.055 Uiso 1 1 calc R U . . .
H13E H 0.573098 0.864106 0.280416 0.055 Uiso 1 1 calc R U . . .
H13F H 0.668021 0.813574 0.254141 0.055 Uiso 1 1 calc R U . . .
C14B C 0.9195(3) 0.8166(3) 0.30672(9) 0.0339(7) Uani 1 1 d . . . . .
H14D H 0.911013 0.764161 0.284231 0.051 Uiso 1 1 calc R U . . .
H14E H 0.961803 0.786153 0.328428 0.051 Uiso 1 1 calc R U . . .
H14F H 0.974850 0.895469 0.300599 0.051 Uiso 1 1 calc R U . . .
C15B C 0.6259(2) 1.0188(2) 0.37626(7) 0.0166(5) Uani 1 1 d . . . . .
C16B C 0.5002(3) 0.9575(2) 0.36017(8) 0.0230(5) Uani 1 1 d . . . . .
H16B H 0.493478 0.894137 0.342566 0.028 Uiso 1 1 calc R U . . .
C17B C 0.3844(3) 0.9874(3) 0.36942(9) 0.0286(6) Uani 1 1 d . . . . .
H17B H 0.299993 0.944679 0.358109 0.034 Uiso 1 1 calc R U . . .
C18B C 0.3926(3) 1.0796(3) 0.39511(9) 0.0294(6) Uani 1 1 d . . . . .
H18B H 0.314004 1.100311 0.401412 0.035 Uiso 1 1 calc R U . . .
C19B C 0.5161(3) 1.1412(2) 0.41156(8) 0.0251(5) Uani 1 1 d . . . . .
H19B H 0.521735 1.203207 0.429614 0.030 Uiso 1 1 calc R U . . .
C20B C 0.6312(3) 1.1131(2) 0.40185(7) 0.0198(5) Uani 1 1 d . . . . .
H20B H 0.715405 1.158139 0.412632 0.024 Uiso 1 1 calc R U . . .
C21B C 0.9154(3) 1.1050(2) 0.35012(6) 0.0170(5) Uani 1 1 d . . . . .
C22B C 0.8863(3) 1.2088(2) 0.33899(7) 0.0210(5) Uani 1 1 d . . . . .
H22B H 0.797476 1.214707 0.340654 0.025 Uiso 1 1 calc R U . . .
C23B C 0.9857(3) 1.3037(3) 0.32550(8) 0.0263(6) Uani 1 1 d . . . . .
H23B H 0.964001 1.373819 0.318557 0.032 Uiso 1 1 calc R U . . .
C24B C 1.1144(3) 1.2972(3) 0.32213(8) 0.0281(6) Uani 1 1 d . . . . .
H24B H 1.181522 1.362233 0.312906 0.034 Uiso 1 1 calc R U . . .
C25B C 1.1454(3) 1.1940(3) 0.33242(8) 0.0267(6) Uani 1 1 d . . . . .
H25B H 1.233856 1.188073 0.329911 0.032 Uiso 1 1 calc R U . . .
C26B C 1.0471(3) 1.1000(2) 0.34632(7) 0.0227(5) Uani 1 1 d . . . . .
H26B H 1.069805 1.030451 0.353425 0.027 Uiso 1 1 calc R U . . .
C27B C 0.8741(3) 1.0376(2) 0.46543(7) 0.0223(5) Uani 1 1 d . . . . .
H27D H 0.888681 1.007708 0.490953 0.033 Uiso 1 1 calc R U . . .
H27E H 0.791551 1.062028 0.464870 0.033 Uiso 1 1 calc R U . . .
H27F H 0.950084 1.105229 0.459948 0.033 Uiso 1 1 calc R U . . .
C28B C 1.0302(3) 0.8953(2) 0.42422(7) 0.0228(5) Uani 1 1 d . . . . .
H28D H 1.096311 0.971044 0.420160 0.034 Uiso 1 1 calc R U . . .
H28E H 1.028921 0.841862 0.402466 0.034 Uiso 1 1 calc R U . . .
H28F H 1.054216 0.861047 0.448060 0.034 Uiso 1 1 calc R U . . .
C29B C 0.7998(2) 0.7006(2) 0.49613(6) 0.0148(4) Uani 1 1 d . . . . .
C30B C 0.9109(2) 0.6562(2) 0.49546(6) 0.0160(4) Uani 1 1 d . . . . .
H30B H 0.946992 0.645439 0.471470 0.019 Uiso 1 1 calc R U . . .
C31B C 0.9697(3) 0.6274(2) 0.52941(7) 0.0184(5) Uani 1 1 d . . . . .
H31B H 1.045026 0.597281 0.528269 0.022 Uiso 1 1 calc R U . . .
C32B C 0.9188(3) 0.6425(2) 0.56478(7) 0.0232(5) Uani 1 1 d . . . . .
H32B H 0.958427 0.622243 0.587830 0.028 Uiso 1 1 calc R U . . .
C33B C 0.8097(3) 0.6872(3) 0.56615(7) 0.0246(6) Uani 1 1 d . . . . .
H33B H 0.774831 0.698578 0.590280 0.030 Uiso 1 1 calc R U . . .
C34B C 0.7506(3) 0.7157(2) 0.53220(7) 0.0202(5) Uani 1 1 d . . . . .
H34B H 0.675405 0.745962 0.533603 0.024 Uiso 1 1 calc R U . . .
C35B C 0.5481(2) 0.7523(2) 0.46393(6) 0.0142(4) Uani 1 1 d . . . . .
C36B C 0.4524(3) 0.6519(2) 0.47631(7) 0.0180(5) Uani 1 1 d . . . . .
H36B H 0.475920 0.580257 0.478704 0.022 Uiso 1 1 calc R U . . .
C37B C 0.3248(3) 0.6545(2) 0.48512(7) 0.0206(5) Uani 1 1 d . . . . .
H37B H 0.261363 0.584816 0.492980 0.025 Uiso 1 1 calc R U . . .
C38B C 0.2892(3) 0.7587(2) 0.48251(7) 0.0221(5) Uani 1 1 d . . . . .
H38B H 0.201641 0.760705 0.488629 0.026 Uiso 1 1 calc R U . . .
C39B C 0.3825(3) 0.8601(2) 0.47085(7) 0.0231(5) Uani 1 1 d . . . . .
H39B H 0.359160 0.931982 0.469205 0.028 Uiso 1 1 calc R U . . .
C40B C 0.5102(3) 0.8564(2) 0.46161(7) 0.0187(5) Uani 1 1 d . . . . .
H40B H 0.573016 0.926128 0.453543 0.022 Uiso 1 1 calc R U . . .
C41B C 0.5656(3) 0.4530(2) 0.41811(8) 0.0308(7) Uani 1 1 d . . . . .
H41D H 0.563685 0.389834 0.399516 0.046 Uiso 1 1 calc R U . . .
H41E H 0.476129 0.464512 0.418977 0.046 Uiso 1 1 calc R U . . .
H41F H 0.592999 0.431501 0.443683 0.046 Uiso 1 1 calc R U . . .
C42B C 0.8513(3) 0.5572(3) 0.39450(8) 0.0305(6) Uani 1 1 d . . . . .
H42D H 0.878094 0.519966 0.417360 0.046 Uiso 1 1 calc R U . . .
H42E H 0.921211 0.629844 0.389447 0.046 Uiso 1 1 calc R U . . .
H42F H 0.839088 0.503295 0.372271 0.046 Uiso 1 1 calc R U . . .
Si1B Si 0.61522(6) 0.64231(6) 0.34228(2) 0.01363(12) Uani 1 1 d . . . . .
Si2B Si 0.74820(7) 0.82407(6) 0.31997(2) 0.01682(13) Uani 1 1 d . . . . .
Si3B Si 0.78242(6) 0.97323(6) 0.36791(2) 0.01348(12) Uani 1 1 d . . . . .
Si4B Si 0.85888(6) 0.91855(6) 0.42802(2) 0.01255(12) Uani 1 1 d . . . . .
Si5B Si 0.71827(6) 0.74158(5) 0.45052(2) 0.01117(12) Uani 1 1 d . . . . .
Si6B Si 0.68840(7) 0.59297(6) 0.40307(2) 0.01406(12) 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'
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
C6A C1A C2A 117.7(2) . . ?
C6A C1A Si1A 122.52(19) . . ?
C2A C1A Si1A 119.8(2) . . ?
C3A C2A C1A 121.2(3) . . ?
C3A C2A H2A 119.4 . . ?
C1A C2A H2A 119.4 . . ?
C2A C3A C4A 120.3(3) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
C5A C4A C3A 119.3(3) . . ?
C5A C4A H4A 120.4 . . ?
C3A C4A H4A 120.4 . . ?
C4A C5A C6A 120.5(3) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A C1A 121.1(3) . . ?
C5A C6A H6A 119.4 . . ?
C1A C6A H6A 119.4 . . ?
C8A C7A C12A 117.1(2) . . ?
C8A C7A Si1A 122.87(18) . . ?
C12A C7A Si1A 120.0(2) . . ?
C9A C8A C7A 121.6(2) . . ?
C9A C8A H8A 119.2 . . ?
C7A C8A H8A 119.2 . . ?
C10A C9A C8A 120.0(3) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C11A C10A C9A 119.3(2) . . ?
C11A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
C10A C11A C12A 120.4(2) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C11A C12A C7A 121.6(3) . . ?
C11A C12A H12A 119.2 . . ?
C7A C12A H12A 119.2 . . ?
Si2A C13A H13A 109.5 . . ?
Si2A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
Si2A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si2A C14A H14A 109.5 . . ?
Si2A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
Si2A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16A C15A C20A 116.7(3) . . ?
C16A C15A Si3A 123.6(2) . . ?
C20A C15A Si3A 119.5(2) . . ?
C17A C16A C15A 122.0(3) . . ?
C17A C16A H16A 119.0 . . ?
C15A C16A H16A 119.0 . . ?
C18A C17A C16A 119.5(4) . . ?
C18A C17A H17A 120.3 . . ?
C16A C17A H17A 120.3 . . ?
C19A C18A C17A 120.5(3) . . ?
C19A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C18A C19A C20A 119.7(3) . . ?
C18A C19A H19A 120.1 . . ?
C20A C19A H19A 120.1 . . ?
C19A C20A C15A 121.6(3) . . ?
C19A C20A H20A 119.2 . . ?
C15A C20A H20A 119.2 . . ?
C26A C21A C22A 117.2(3) . . ?
C26A C21A Si3A 121.1(2) . . ?
C22A C21A Si3A 121.6(2) . . ?
C21A C22A C23A 121.0(3) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C24A C23A C22A 120.3(3) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 119.6(3) . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A H24A 120.2 . . ?
C24A C25A C26A 119.8(3) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C21A C26A C25A 122.0(3) . . ?
C21A C26A H26A 119.0 . . ?
C25A C26A H26A 119.0 . . ?
Si4A C27A H27A 109.5 . . ?
Si4A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
Si4A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
Si4A C28A H28A 109.5 . . ?
Si4A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
Si4A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C34A C29A C30A 117.0(3) . . ?
C34A C29A Si5A 123.8(2) . . ?
C30A C29A Si5A 119.2(2) . . ?
C31A C30A C29A 121.5(3) . . ?
C31A C30A H30A 119.3 . . ?
C29A C30A H30A 119.3 . . ?
C32A C31A C30A 120.2(3) . . ?
C32A C31A H31A 119.9 . . ?
C30A C31A H31A 119.9 . . ?
C33A C32A C31A 119.5(3) . . ?
C33A C32A H32A 120.3 . . ?
C31A C32A H32A 120.3 . . ?
C32A C33A C34A 120.4(3) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C29A C34A C33A 121.5(3) . . ?
C29A C34A H34A 119.3 . . ?
C33A C34A H34A 119.3 . . ?
C36A C35A C40A 117.6(3) . . ?
C36A C35A Si5A 124.0(2) . . ?
C40A C35A Si5A 118.3(2) . . ?
C37A C36A C35A 121.1(3) . . ?
C37A C36A H36A 119.4 . . ?
C35A C36A H36A 119.4 . . ?
C36A C37A C38A 120.5(4) . . ?
C36A C37A H37A 119.8 . . ?
C38A C37A H37A 119.8 . . ?
C39A C38A C37A 119.3(3) . . ?
C39A C38A H38A 120.3 . . ?
C37A C38A H38A 120.3 . . ?
C40A C39A C38A 120.2(3) . . ?
C40A C39A H39A 119.9 . . ?
C38A C39A H39A 119.9 . . ?
C39A C40A C35A 121.2(3) . . ?
C39A C40A H40A 119.4 . . ?
C35A C40A H40A 119.4 . . ?
Si6A C41A H41A 109.5 . . ?
Si6A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
Si6A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
Si6A C42A H42A 109.5 . . ?
Si6A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
Si6A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C1A Si1A C7A 105.45(11) . . ?
C1A Si1A Si2A 112.65(8) . . ?
C7A Si1A Si2A 106.48(8) . . ?
C1A Si1A Si6A 110.15(8) . . ?
C7A Si1A Si6A 110.38(8) . . ?
Si2A Si1A Si6A 111.49(3) . . ?
C14A Si2A C13A 107.07(13) . . ?
C14A Si2A Si1A 106.39(9) . . ?
C13A Si2A Si1A 108.63(9) . . ?
C14A Si2A Si3A 111.19(8) . . ?
C13A Si2A Si3A 111.38(9) . . ?
Si1A Si2A Si3A 111.92(3) . . ?
C15A Si3A C21A 107.42(13) . . ?
C15A Si3A Si4A 114.56(9) . . ?
C21A Si3A Si4A 105.54(8) . . ?
C15A Si3A Si2A 108.42(9) . . ?
C21A Si3A Si2A 110.97(9) . . ?
Si4A Si3A Si2A 109.90(4) . . ?
C27A Si4A C28A 108.22(17) . . ?
C27A Si4A Si3A 108.65(12) . . ?
C28A Si4A Si3A 104.40(10) . . ?
C27A Si4A Si5A 110.53(12) . . ?
C28A Si4A Si5A 110.28(12) . . ?
Si3A Si4A Si5A 114.43(3) . . ?
C35A Si5A C29A 105.09(12) . . ?
C35A Si5A Si6A 114.05(9) . . ?
C29A Si5A Si6A 106.22(8) . . ?
C35A Si5A Si4A 109.30(9) . . ?
C29A Si5A Si4A 110.67(9) . . ?
Si6A Si5A Si4A 111.28(3) . . ?
C42A Si6A C41A 107.24(18) . . ?
C42A Si6A Si5A 110.62(11) . . ?
C41A Si6A Si5A 104.56(10) . . ?
C42A Si6A Si1A 110.41(10) . . ?
C41A Si6A Si1A 110.84(10) . . ?
Si5A Si6A Si1A 112.89(4) . . ?
C6B C1B C2B 116.9(2) . . ?
C6B C1B Si1B 117.72(18) . . ?
C2B C1B Si1B 124.8(2) . . ?
C3B C2B C1B 121.3(3) . . ?
C3B C2B H2B 119.4 . . ?
C1B C2B H2B 119.4 . . ?
C4B C3B C2B 120.4(3) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C3B C4B C5B 119.7(3) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C6B C5B C4B 119.6(3) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
C5B C6B C1B 122.1(3) . . ?
C5B C6B H6B 119.0 . . ?
C1B C6B H6B 119.0 . . ?
C12B C7B C8B 117.4(2) . . ?
C12B C7B Si1B 123.83(18) . . ?
C8B C7B Si1B 118.71(19) . . ?
C9B C8B C7B 121.4(2) . . ?
C9B C8B H8B 119.3 . . ?
C7B C8B H8B 119.3 . . ?
C8B C9B C10B 119.7(2) . . ?
C8B C9B H9B 120.1 . . ?
C10B C9B H9B 120.1 . . ?
C11B C10B C9B 119.7(3) . . ?
C11B C10B H10B 120.1 . . ?
C9B C10B H10B 120.1 . . ?
C10B C11B C12B 120.3(3) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C11B C12B C7B 121.4(2) . . ?
C11B C12B H12B 119.3 . . ?
C7B C12B H12B 119.3 . . ?
Si2B C13B H13D 109.5 . . ?
Si2B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
Si2B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si2B C14B H14D 109.5 . . ?
Si2B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
Si2B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B C20B 117.3(2) . . ?
C16B C15B Si3B 122.7(2) . . ?
C20B C15B Si3B 119.82(19) . . ?
C17B C16B C15B 121.4(3) . . ?
C17B C16B H16B 119.3 . . ?
C15B C16B H16B 119.3 . . ?
C18B C17B C16B 120.0(3) . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C19B C18B C17B 119.6(3) . . ?
C19B C18B H18B 120.2 . . ?
C17B C18B H18B 120.2 . . ?
C20B C19B C18B 120.4(3) . . ?
C20B C19B H19B 119.8 . . ?
C18B C19B H19B 119.8 . . ?
C19B C20B C15B 121.3(3) . . ?
C19B C20B H20B 119.4 . . ?
C15B C20B H20B 119.4 . . ?
C26B C21B C22B 117.2(2) . . ?
C26B C21B Si3B 120.49(19) . . ?
C22B C21B Si3B 122.2(2) . . ?
C23B C22B C21B 121.0(3) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C24B C23B C22B 120.9(3) . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B H23B 119.6 . . ?
C23B C24B C25B 119.2(2) . . ?
C23B C24B H24B 120.4 . . ?
C25B C24B H24B 120.4 . . ?
C26B C25B C24B 120.1(3) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C21B 121.6(3) . . ?
C25B C26B H26B 119.2 . . ?
C21B C26B H26B 119.2 . . ?
Si4B C27B H27D 109.5 . . ?
Si4B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
Si4B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
Si4B C28B H28D 109.5 . . ?
Si4B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
Si4B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30B C29B C34B 117.3(2) . . ?
C30B C29B Si5B 122.28(17) . . ?
C34B C29B Si5B 120.38(19) . . ?
C31B C30B C29B 121.3(2) . . ?
C31B C30B H30B 119.4 . . ?
C29B C30B H30B 119.4 . . ?
C32B C31B C30B 120.4(2) . . ?
C32B C31B H31B 119.8 . . ?
C30B C31B H31B 119.8 . . ?
C33B C32B C31B 119.3(2) . . ?
C33B C32B H32B 120.3 . . ?
C31B C32B H32B 120.3 . . ?
C32B C33B C34B 120.3(2) . . ?
C32B C33B H33B 119.9 . . ?
C34B C33B H33B 119.9 . . ?
C33B C34B C29B 121.4(2) . . ?
C33B C34B H34B 119.3 . . ?
C29B C34B H34B 119.3 . . ?
C40B C35B C36B 117.3(2) . . ?
C40B C35B Si5B 123.14(18) . . ?
C36B C35B Si5B 119.60(19) . . ?
C37B C36B C35B 121.7(2) . . ?
C37B C36B H36B 119.2 . . ?
C35B C36B H36B 119.2 . . ?
C36B C37B C38B 120.1(2) . . ?
C36B C37B H37B 119.9 . . ?
C38B C37B H37B 119.9 . . ?
C37B C38B C39B 119.5(2) . . ?
C37B C38B H38B 120.2 . . ?
C39B C38B H38B 120.2 . . ?
C38B C39B C40B 120.0(3) . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B C35B 121.5(2) . . ?
C39B C40B H40B 119.3 . . ?
C35B C40B H40B 119.3 . . ?
Si6B C41B H41D 109.5 . . ?
Si6B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
Si6B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
Si6B C42B H42D 109.5 . . ?
Si6B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
Si6B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C7B Si1B C1B 104.86(11) . . ?
C7B Si1B Si6B 112.44(7) . . ?
C1B Si1B Si6B 100.46(8) . . ?
C7B Si1B Si2B 110.12(8) . . ?
C1B Si1B Si2B 115.06(8) . . ?
Si6B Si1B Si2B 113.36(3) . . ?
C13B Si2B C14B 107.08(16) . . ?
C13B Si2B Si3B 109.81(11) . . ?
C14B Si2B Si3B 106.53(10) . . ?
C13B Si2B Si1B 110.13(11) . . ?
C14B Si2B Si1B 112.07(10) . . ?
Si3B Si2B Si1B 111.08(3) . . ?
C15B Si3B C21B 108.60(11) . . ?
C15B Si3B Si2B 112.44(8) . . ?
C21B Si3B Si2B 106.67(8) . . ?
C15B Si3B Si4B 107.50(7) . . ?
C21B Si3B Si4B 108.42(8) . . ?
Si2B Si3B Si4B 113.07(3) . . ?
C27B Si4B C28B 107.30(12) . . ?
C27B Si4B Si5B 108.70(9) . . ?
C28B Si4B Si5B 106.48(9) . . ?
C27B Si4B Si3B 110.71(9) . . ?
C28B Si4B Si3B 110.58(8) . . ?
Si5B Si4B Si3B 112.83(3) . . ?
C35B Si5B C29B 106.28(10) . . ?
C35B Si5B Si6B 108.48(8) . . ?
C29B Si5B Si6B 110.44(8) . . ?
C35B Si5B Si4B 113.71(8) . . ?
C29B Si5B Si4B 108.35(7) . . ?
Si6B Si5B Si4B 109.54(3) . . ?
C41B Si6B C42B 106.87(15) . . ?
C41B Si6B Si5B 111.10(9) . . ?
C42B Si6B Si5B 111.16(10) . . ?
C41B Si6B Si1B 107.97(10) . . ?
C42B Si6B Si1B 105.03(9) . . ?
Si5B Si6B Si1B 114.28(3) . . ?
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
C1A C6A 1.396(4) . ?
C1A C2A 1.401(3) . ?
C1A Si1A 1.888(3) . ?
C2A C3A 1.387(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.390(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.400(4) . ?
C7A C12A 1.401(3) . ?
C7A Si1A 1.901(2) . ?
C8A C9A 1.394(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.393(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.384(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.389(4) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A Si2A 1.889(3) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A Si2A 1.886(3) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.403(4) . ?
C15A C20A 1.405(4) . ?
C15A Si3A 1.879(3) . ?
C16A C17A 1.389(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.383(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.379(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.392(4) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C26A 1.389(4) . ?
C21A C22A 1.396(4) . ?
C21A Si3A 1.898(3) . ?
C22A C23A 1.398(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.378(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.380(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.390(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A Si4A 1.878(3) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A Si4A 1.889(3) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C34A 1.387(4) . ?
C29A C30A 1.398(4) . ?
C29A Si5A 1.900(3) . ?
C30A C31A 1.392(4) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.380(6) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.368(5) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.399(4) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.393(4) . ?
C35A C40A 1.408(4) . ?
C35A Si5A 1.884(3) . ?
C36A C37A 1.386(5) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.390(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.386(6) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.386(5) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41A Si6A 1.887(3) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A Si6A 1.882(3) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
Si1A Si2A 2.3561(9) . ?
Si1A Si6A 2.3582(9) . ?
Si2A Si3A 2.3592(9) . ?
Si3A Si4A 2.3549(9) . ?
Si4A Si5A 2.3573(10) . ?
Si5A Si6A 2.3551(9) . ?
C1B C6B 1.397(4) . ?
C1B C2B 1.402(4) . ?
C1B Si1B 1.898(3) . ?
C2B C3B 1.392(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.377(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.389(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(4) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C12B 1.391(3) . ?
C7B C8B 1.407(3) . ?
C7B Si1B 1.894(3) . ?
C8B C9B 1.384(4) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.387(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.382(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.385(4) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B Si2B 1.883(3) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B Si2B 1.884(3) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.398(4) . ?
C15B C20B 1.410(3) . ?
C15B Si3B 1.886(3) . ?
C16B C17B 1.396(4) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.387(4) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.386(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.383(4) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C26B 1.400(4) . ?
C21B C22B 1.400(4) . ?
C21B Si3B 1.898(2) . ?
C22B C23B 1.395(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.372(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.395(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.388(4) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B Si4B 1.880(3) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B Si4B 1.888(3) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.399(3) . ?
C29B C34B 1.402(3) . ?
C29B Si5B 1.899(2) . ?
C30B C31B 1.397(3) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.387(4) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.383(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.397(3) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B C40B 1.398(4) . ?
C35B C36B 1.402(3) . ?
C35B Si5B 1.887(2) . ?
C36B C37B 1.383(4) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.387(4) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.391(4) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.391(4) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41B Si6B 1.879(3) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B Si6B 1.893(3) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
Si1B Si6B 2.3519(8) . ?
Si1B Si2B 2.3633(9) . ?
Si2B Si3B 2.3624(9) . ?
Si3B Si4B 2.3663(8) . ?
Si4B Si5B 2.3529(8) . ?
Si5B Si6B 2.3504(8) . ?
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
C6A C1A C2A C3A -0.2(4) . . . . ?
Si1A C1A C2A C3A -178.3(2) . . . . ?
C1A C2A C3A C4A 0.4(4) . . . . ?
C2A C3A C4A C5A 0.1(5) . . . . ?
C3A C4A C5A C6A -0.7(5) . . . . ?
C4A C5A C6A C1A 0.9(5) . . . . ?
C2A C1A C6A C5A -0.4(4) . . . . ?
Si1A C1A C6A C5A 177.6(2) . . . . ?
C12A C7A C8A C9A 0.0(4) . . . . ?
Si1A C7A C8A C9A -177.72(19) . . . . ?
C7A C8A C9A C10A 0.1(4) . . . . ?
C8A C9A C10A C11A -0.4(4) . . . . ?
C9A C10A C11A C12A 0.6(4) . . . . ?
C10A C11A C12A C7A -0.5(5) . . . . ?
C8A C7A C12A C11A 0.2(4) . . . . ?
Si1A C7A C12A C11A 178.0(2) . . . . ?
C20A C15A C16A C17A 0.2(5) . . . . ?
Si3A C15A C16A C17A -175.4(3) . . . . ?
C15A C16A C17A C18A 1.0(6) . . . . ?
C16A C17A C18A C19A -1.3(6) . . . . ?
C17A C18A C19A C20A 0.4(6) . . . . ?
C18A C19A C20A C15A 0.8(5) . . . . ?
C16A C15A C20A C19A -1.0(4) . . . . ?
Si3A C15A C20A C19A 174.7(2) . . . . ?
C26A C21A C22A C23A 1.0(4) . . . . ?
Si3A C21A C22A C23A 178.2(2) . . . . ?
C21A C22A C23A C24A -0.4(4) . . . . ?
C22A C23A C24A C25A -0.9(4) . . . . ?
C23A C24A C25A C26A 1.5(4) . . . . ?
C22A C21A C26A C25A -0.4(4) . . . . ?
Si3A C21A C26A C25A -177.7(2) . . . . ?
C24A C25A C26A C21A -0.8(4) . . . . ?
C34A C29A C30A C31A -0.2(5) . . . . ?
Si5A C29A C30A C31A -179.9(3) . . . . ?
C29A C30A C31A C32A 0.8(6) . . . . ?
C30A C31A C32A C33A -0.7(7) . . . . ?
C31A C32A C33A C34A 0.0(7) . . . . ?
C30A C29A C34A C33A -0.5(5) . . . . ?
Si5A C29A C34A C33A 179.3(3) . . . . ?
C32A C33A C34A C29A 0.6(7) . . . . ?
C40A C35A C36A C37A 0.0(5) . . . . ?
Si5A C35A C36A C37A -178.1(3) . . . . ?
C35A C36A C37A C38A 0.1(5) . . . . ?
C36A C37A C38A C39A 0.0(6) . . . . ?
C37A C38A C39A C40A -0.3(5) . . . . ?
C38A C39A C40A C35A 0.4(5) . . . . ?
C36A C35A C40A C39A -0.2(4) . . . . ?
Si5A C35A C40A C39A 177.9(2) . . . . ?
C6A C1A Si1A C7A -115.7(2) . . . . ?
C2A C1A Si1A C7A 62.2(2) . . . . ?
C6A C1A Si1A Si2A 0.0(2) . . . . ?
C2A C1A Si1A Si2A 177.98(17) . . . . ?
C6A C1A Si1A Si6A 125.2(2) . . . . ?
C2A C1A Si1A Si6A -56.8(2) . . . . ?
C16A C15A Si3A C21A -125.1(3) . . . . ?
C20A C15A Si3A C21A 59.4(2) . . . . ?
C16A C15A Si3A Si4A -8.2(3) . . . . ?
C20A C15A Si3A Si4A 176.3(2) . . . . ?
C16A C15A Si3A Si2A 114.9(3) . . . . ?
C20A C15A Si3A Si2A -60.6(2) . . . . ?
C26A C21A Si3A C15A -166.9(2) . . . . ?
C22A C21A Si3A C15A 16.0(2) . . . . ?
C26A C21A Si3A Si4A 70.5(2) . . . . ?
C22A C21A Si3A Si4A -106.6(2) . . . . ?
C26A C21A Si3A Si2A -48.5(2) . . . . ?
C22A C21A Si3A Si2A 134.4(2) . . . . ?
C36A C35A Si5A C29A -137.5(2) . . . . ?
C40A C35A Si5A C29A 44.5(2) . . . . ?
C36A C35A Si5A Si6A -21.6(3) . . . . ?
C40A C35A Si5A Si6A 160.4(2) . . . . ?
C36A C35A Si5A Si4A 103.7(2) . . . . ?
C40A C35A Si5A Si4A -74.3(2) . . . . ?
C34A C29A Si5A C35A -120.0(3) . . . . ?
C30A C29A Si5A C35A 59.7(3) . . . . ?
C34A C29A Si5A Si6A 118.8(3) . . . . ?
C30A C29A Si5A Si6A -61.5(3) . . . . ?
C34A C29A Si5A Si4A -2.1(3) . . . . ?
C30A C29A Si5A Si4A 177.6(2) . . . . ?
C6B C1B C2B C3B -0.5(4) . . . . ?
Si1B C1B C2B C3B 170.7(2) . . . . ?
C1B C2B C3B C4B -1.3(4) . . . . ?
C2B C3B C4B C5B 1.3(4) . . . . ?
C3B C4B C5B C6B 0.4(4) . . . . ?
C4B C5B C6B C1B -2.3(4) . . . . ?
C2B C1B C6B C5B 2.3(4) . . . . ?
Si1B C1B C6B C5B -169.5(2) . . . . ?
C12B C7B C8B C9B -0.3(4) . . . . ?
Si1B C7B C8B C9B 176.7(2) . . . . ?
C7B C8B C9B C10B 0.0(4) . . . . ?
C8B C9B C10B C11B 0.6(4) . . . . ?
C9B C10B C11B C12B -0.9(5) . . . . ?
C10B C11B C12B C7B 0.6(5) . . . . ?
C8B C7B C12B C11B 0.0(4) . . . . ?
Si1B C7B C12B C11B -176.9(2) . . . . ?
C20B C15B C16B C17B -0.8(4) . . . . ?
Si3B C15B C16B C17B 174.6(2) . . . . ?
C15B C16B C17B C18B -0.1(4) . . . . ?
C16B C17B C18B C19B -0.2(4) . . . . ?
C17B C18B C19B C20B 1.4(4) . . . . ?
C18B C19B C20B C15B -2.4(4) . . . . ?
C16B C15B C20B C19B 2.0(4) . . . . ?
Si3B C15B C20B C19B -173.49(19) . . . . ?
C26B C21B C22B C23B -1.4(4) . . . . ?
Si3B C21B C22B C23B -179.1(2) . . . . ?
C21B C22B C23B C24B 1.1(4) . . . . ?
C22B C23B C24B C25B 0.0(4) . . . . ?
C23B C24B C25B C26B -0.8(4) . . . . ?
C24B C25B C26B C21B 0.5(4) . . . . ?
C22B C21B C26B C25B 0.5(4) . . . . ?
Si3B C21B C26B C25B 178.3(2) . . . . ?
C34B C29B C30B C31B 0.4(4) . . . . ?
Si5B C29B C30B C31B 179.60(18) . . . . ?
C29B C30B C31B C32B 0.0(4) . . . . ?
C30B C31B C32B C33B -0.5(4) . . . . ?
C31B C32B C33B C34B 0.7(4) . . . . ?
C32B C33B C34B C29B -0.3(4) . . . . ?
C30B C29B C34B C33B -0.2(4) . . . . ?
Si5B C29B C34B C33B -179.4(2) . . . . ?
C40B C35B C36B C37B 1.3(3) . . . . ?
Si5B C35B C36B C37B -177.64(18) . . . . ?
C35B C36B C37B C38B -1.2(4) . . . . ?
C36B C37B C38B C39B 0.2(4) . . . . ?
C37B C38B C39B C40B 0.5(4) . . . . ?
C38B C39B C40B C35B -0.4(4) . . . . ?
C36B C35B C40B C39B -0.6(3) . . . . ?
Si5B C35B C40B C39B 178.38(19) . . . . ?
C12B C7B Si1B C1B 127.2(2) . . . . ?
C8B C7B Si1B C1B -49.6(2) . . . . ?
C12B C7B Si1B Si6B 19.0(2) . . . . ?
C8B C7B Si1B Si6B -157.86(17) . . . . ?
C12B C7B Si1B Si2B -108.5(2) . . . . ?
C8B C7B Si1B Si2B 74.7(2) . . . . ?
C6B C1B Si1B C7B -46.1(2) . . . . ?
C2B C1B Si1B C7B 142.7(2) . . . . ?
C6B C1B Si1B Si6B 70.7(2) . . . . ?
C2B C1B Si1B Si6B -100.5(2) . . . . ?
C6B C1B Si1B Si2B -167.24(17) . . . . ?
C2B C1B Si1B Si2B 21.6(2) . . . . ?
C16B C15B Si3B C21B 127.3(2) . . . . ?
C20B C15B Si3B C21B -57.4(2) . . . . ?
C16B C15B Si3B Si2B 9.5(2) . . . . ?
C20B C15B Si3B Si2B -175.22(16) . . . . ?
C16B C15B Si3B Si4B -115.57(19) . . . . ?
C20B C15B Si3B Si4B 59.69(19) . . . . ?
C26B C21B Si3B C15B 171.83(19) . . . . ?
C22B C21B Si3B C15B -10.5(2) . . . . ?
C26B C21B Si3B Si2B -66.8(2) . . . . ?
C22B C21B Si3B Si2B 110.9(2) . . . . ?
C26B C21B Si3B Si4B 55.3(2) . . . . ?
C22B C21B Si3B Si4B -127.06(19) . . . . ?
C40B C35B Si5B C29B 117.6(2) . . . . ?
C36B C35B Si5B C29B -63.5(2) . . . . ?
C40B C35B Si5B Si6B -123.61(18) . . . . ?
C36B C35B Si5B Si6B 55.31(19) . . . . ?
C40B C35B Si5B Si4B -1.5(2) . . . . ?
C36B C35B Si5B Si4B 177.44(16) . . . . ?
C30B C29B Si5B C35B 163.44(19) . . . . ?
C34B C29B Si5B C35B -17.4(2) . . . . ?
C30B C29B Si5B Si6B 46.0(2) . . . . ?
C34B C29B Si5B Si6B -134.83(19) . . . . ?
C30B C29B Si5B Si4B -74.0(2) . . . . ?
C34B C29B Si5B Si4B 105.2(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7091 2498 52474 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2909 0 52474 nmt -0.9996 -0.0001 0.0000 0.0001 -1.0003 -0.0000 0.2927 0.1156
1.0001
