#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:57:18 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568739.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_1568739
loop_
_publ_author_name
'Sarcevic, Julijan'
'Heitkemper, Tobias'
'Ruth, Paul Niklas'
'Naß, Leonard'
'Kubis, Maximilian'
'Stalke, Dietmar'
'Sindlinger, Christian P.'
_publ_section_title
;
 A donor-supported silavinylidene and silylium ylides: boroles as a
 flexible platform for versatile Si(ii) chemistry.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              5148
_journal_page_last               5159
_journal_paper_doi               10.1039/d3sc00808h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C104 H166 B2 Si4'
_chemical_formula_weight         1550.34
_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
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-01-01 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.820(3)
_cell_angle_beta                 103.725(3)
_cell_angle_gamma                90.717(3)
_cell_formula_units_Z            1
_cell_length_a                   11.975(2)
_cell_length_b                   14.700(3)
_cell_length_c                   14.916(3)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4805
_cell_measurement_theta_min      2.215
_cell_volume                     2550.1(8)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'SAINT V8.40A'
_computing_molecular_graphics    'ORTEP (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.704
_diffrn_reflns_theta_min         1.386
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.99
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         14387
_refine_ls_number_restraints     1786
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0576
_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)+(0.0808P)²+1.0302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11974
_reflns_number_total             14387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00808h2.cif
_cod_data_source_block           XylEmma_a
_cod_depositor_comments
'Adding full bibliography for 1568738--1568749.cif.'
_cod_original_cell_volume        2550.1(9)
_cod_database_code               1568739
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.991
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 600'
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
B1 B 0.75157(13) 0.72886(10) 0.25399(11) 0.0236(3) Uani 1 1 d D . . . .
C2 C 0.79182(11) 0.66535(9) 0.18123(9) 0.0221(2) Uani 1 1 d D . . . .
C3 C 0.77340(11) 0.57950(9) 0.20761(8) 0.0194(2) Uani 1 1 d . . . . .
C4 C 0.73107(11) 0.57939(9) 0.29756(8) 0.0193(2) Uani 1 1 d . . . . .
C5 C 0.71518(11) 0.66498(9) 0.32716(9) 0.0218(2) Uani 1 1 d D . . . .
C11A C 0.7595(5) 0.8357(3) 0.2661(4) 0.0252(9) Uani 0.503(2) 1 d D U P A 1
C12A C 0.6796(3) 0.8901(2) 0.2081(3) 0.0321(7) Uani 0.503(2) 1 d D U P A 1
C13A C 0.6889(4) 0.9846(3) 0.2181(4) 0.0442(10) Uani 0.503(2) 1 d D U P A 1
H13A H 0.634466 1.021745 0.178755 0.053 Uiso 0.503(2) 1 calc R U P A 1
C14A C 0.7767(4) 1.0247(3) 0.2848(4) 0.0529(10) Uani 0.503(2) 1 d D U P A 1
H14A H 0.782999 1.089137 0.289836 0.063 Uiso 0.503(2) 1 calc R U P A 1
C15A C 0.8555(4) 0.9720(3) 0.3442(4) 0.0504(9) Uani 0.503(2) 1 d D U P A 1
C16A C 0.8440(4) 0.8778(3) 0.3344(4) 0.0357(9) Uani 0.503(2) 1 d D U P A 1
H16A H 0.896054 0.840893 0.376027 0.043 Uiso 0.503(2) 1 calc R U P A 1
C17A C 0.9499(5) 1.0138(4) 0.4215(5) 0.091(2) Uani 0.503(2) 1 d D U P A 1
H17A H 0.982413 0.966649 0.465414 0.136 Uiso 0.503(2) 1 calc R U P A 1
H17B H 0.917451 1.061783 0.453434 0.136 Uiso 0.503(2) 1 calc R U P A 1
H17C H 1.010607 1.039949 0.395250 0.136 Uiso 0.503(2) 1 calc R U P A 1
C18A C 0.5784(5) 0.8494(3) 0.1386(4) 0.0498(12) Uani 0.503(2) 1 d D U P A 1
H18A H 0.569238 0.880657 0.079809 0.075 Uiso 0.503(2) 1 calc R U P A 1
H18B H 0.508569 0.856344 0.161373 0.075 Uiso 0.503(2) 1 calc R U P A 1
H18C H 0.591503 0.784574 0.129509 0.075 Uiso 0.503(2) 1 calc R U P A 1
C11B C 0.7428(15) 0.8341(7) 0.2439(12) 0.036(3) Uani 0.237(3) 1 d D U P A 2
C12B C 0.8259(10) 0.8919(6) 0.2955(7) 0.0412(18) Uani 0.237(3) 1 d D U P A 2
C13B C 0.8131(10) 0.9854(6) 0.2853(8) 0.0524(17) Uani 0.237(3) 1 d D U P A 2
H13B H 0.866805 1.026071 0.323489 0.063 Uiso 0.237(3) 1 calc R U P A 2
C14B C 0.7219(11) 1.0190(7) 0.2196(9) 0.058(2) Uani 0.237(3) 1 d D U P A 2
H14B H 0.713708 1.082977 0.213315 0.070 Uiso 0.237(3) 1 calc R U P A 2
C15B C 0.6425(9) 0.9614(7) 0.1628(9) 0.0575(19) Uani 0.237(3) 1 d D U P A 2
C16B C 0.6557(10) 0.8692(7) 0.1748(9) 0.042(2) Uani 0.237(3) 1 d D U P A 2
H16B H 0.604089 0.828433 0.134750 0.051 Uiso 0.237(3) 1 calc R U P A 2
C17B C 0.5467(12) 1.0009(9) 0.0925(11) 0.092(3) Uani 0.237(3) 1 d D U P A 2
H17D H 0.577871 1.031885 0.045798 0.138 Uiso 0.237(3) 1 calc R U P A 2
H17E H 0.505504 1.044593 0.122446 0.138 Uiso 0.237(3) 1 calc R U P A 2
H17F H 0.493573 0.952064 0.062842 0.138 Uiso 0.237(3) 1 calc R U P A 2
C18B C 0.9250(10) 0.8560(8) 0.3677(7) 0.058(2) Uani 0.237(3) 1 d D U P A 2
H18D H 0.953937 0.903745 0.414240 0.087 Uiso 0.237(3) 1 calc R U P A 2
H18E H 0.986574 0.837659 0.338480 0.087 Uiso 0.237(3) 1 calc R U P A 2
H18F H 0.898877 0.803383 0.397239 0.087 Uiso 0.237(3) 1 calc R U P A 2
C11C C 0.7182(9) 0.8315(4) 0.2249(7) 0.0260(15) Uani 0.260(2) 1 d D U P A 3
C12C C 0.7739(7) 0.9061(4) 0.2755(5) 0.0376(13) Uani 0.260(2) 1 d D U P A 3
C13C C 0.7443(11) 0.9945(6) 0.2494(7) 0.0497(18) Uani 0.260(2) 1 d D U P A 3
H13C H 0.785688 1.044676 0.282974 0.060 Uiso 0.260(2) 1 calc R U P A 3
C14C C 0.6534(9) 1.0090(6) 0.1736(7) 0.0586(18) Uani 0.260(2) 1 d D U P A 3
H14C H 0.631607 1.069561 0.157035 0.070 Uiso 0.260(2) 1 calc R U P A 3
C15C C 0.5941(8) 0.9368(5) 0.1219(5) 0.0476(15) Uani 0.260(2) 1 d D U P A 3
C16C C 0.6290(9) 0.8496(6) 0.1487(6) 0.0340(16) Uani 0.260(2) 1 d D U P A 3
H16C H 0.589968 0.799547 0.113183 0.041 Uiso 0.260(2) 1 calc R U P A 3
C17C C 0.5004(9) 0.9516(8) 0.0363(7) 0.074(3) Uani 0.260(2) 1 d D U P A 3
H17G H 0.433887 0.912627 0.037581 0.089 Uiso 0.260(2) 1 calc R U P A 3
H17H H 0.528805 0.936319 -0.018452 0.089 Uiso 0.260(2) 1 calc R U P A 3
H17I H 0.477710 1.015511 0.034021 0.089 Uiso 0.260(2) 1 calc R U P A 3
C18C C 0.8747(11) 0.8930(9) 0.3541(8) 0.053(2) Uani 0.260(2) 1 d D U P A 3
H18G H 0.929933 0.853418 0.334473 0.080 Uiso 0.260(2) 1 calc R U P A 3
H18H H 0.849144 0.864943 0.405202 0.080 Uiso 0.260(2) 1 calc R U P A 3
H18I H 0.911359 0.952160 0.374611 0.080 Uiso 0.260(2) 1 calc R U P A 3
Si21 Si 0.86277(3) 0.70064(3) 0.08789(3) 0.02432(9) Uani 1 1 d . . . . .
C22 C 0.95568(15) 0.60992(12) 0.05714(12) 0.0368(4) Uani 1 1 d . . . . .
H22A H 0.907212 0.562394 0.019793 0.055 Uiso 1 1 calc R U . . .
H22B H 1.001566 0.583372 0.113682 0.055 Uiso 1 1 calc R U . . .
H22C H 1.007000 0.636378 0.021804 0.055 Uiso 1 1 calc R U . . .
C23 C 0.75234(15) 0.73501(12) -0.01686(10) 0.0352(3) Uani 1 1 d . . . . .
H23A H 0.790699 0.754135 -0.064827 0.053 Uiso 1 1 calc R U . . .
H23B H 0.707912 0.785617 -0.000691 0.053 Uiso 1 1 calc R U . . .
H23C H 0.700599 0.683256 -0.039909 0.053 Uiso 1 1 calc R U . . .
C24 C 0.95874(15) 0.80164(12) 0.13126(12) 0.0374(4) Uani 1 1 d . . . . .
H24A H 0.996892 0.821150 0.083307 0.056 Uiso 1 1 calc R U . . .
H24B H 1.016802 0.784999 0.186503 0.056 Uiso 1 1 calc R U . . .
H24C H 0.912638 0.851526 0.146634 0.056 Uiso 1 1 calc R U . . .
Si51 Si 0.64648(3) 0.69906(3) 0.42261(3) 0.02402(9) Uani 1 1 d . . . . .
C49 C 0.41384(13) 0.31235(12) 0.26847(11) 0.0338(3) Uani 1 1 d D . . . .
H49A H 0.408646 0.367903 0.232255 0.051 Uiso 1 1 calc R U . . .
H49B H 0.398988 0.326700 0.328909 0.051 Uiso 1 1 calc R U . . .
H49C H 0.356726 0.267536 0.235830 0.051 Uiso 1 1 calc R U . . .
C48 C 0.55907(15) 0.25389(12) 0.18657(11) 0.0346(3) Uani 1 1 d D . . . .
H48A H 0.502936 0.209051 0.152644 0.052 Uiso 1 1 calc R U . . .
H48B H 0.636778 0.229994 0.194545 0.052 Uiso 1 1 calc R U . . .
H48C H 0.552887 0.310450 0.151859 0.052 Uiso 1 1 calc R U . . .
C47 C 0.53493(12) 0.27300(9) 0.28169(9) 0.0248(3) Uani 1 1 d D . . . .
C46 C 0.77673(11) 0.47560(9) 0.43161(9) 0.0224(2) Uani 1 1 d . . . . .
H46 H 0.828381 0.521088 0.464080 0.027 Uiso 1 1 calc R U . . .
C45 C 0.76506(11) 0.39331(10) 0.47445(9) 0.0233(3) Uani 1 1 d D . . . .
C44 C 0.68752(11) 0.32805(9) 0.42478(9) 0.0228(2) Uani 1 1 d . . . . .
H44 H 0.678769 0.271676 0.452920 0.027 Uiso 1 1 calc R U . . .
C43 C 0.62268(11) 0.34285(9) 0.33545(9) 0.0202(2) Uani 1 1 d D . . . .
C42 C 0.63781(11) 0.42561(9) 0.29432(8) 0.0199(2) Uani 1 1 d . . . . .
H42 H 0.595643 0.436546 0.233083 0.024 Uiso 1 1 calc R U . . .
C41 C 0.71389(11) 0.49228(9) 0.34192(8) 0.0194(2) Uani 1 1 d . . . . .
C39 C 0.94566(18) 0.18220(12) 0.15683(12) 0.0439(4) Uani 1 1 d . . . . .
H39A H 0.964808 0.191417 0.097237 0.066 Uiso 1 1 calc R U . . .
H39B H 0.866659 0.158586 0.146532 0.066 Uiso 1 1 calc R U . . .
H39C H 0.998672 0.138502 0.192660 0.066 Uiso 1 1 calc R U . . .
C38 C 0.93459(15) 0.25570(12) 0.30584(11) 0.0355(3) Uani 1 1 d . . . . .
H38A H 0.855782 0.232735 0.298985 0.053 Uiso 1 1 calc R U . . .
H38B H 0.945231 0.312698 0.341967 0.053 Uiso 1 1 calc R U . . .
H38C H 0.988888 0.210635 0.337668 0.053 Uiso 1 1 calc R U . . .
C37 C 0.95634(12) 0.27301(10) 0.21005(10) 0.0268(3) Uani 1 1 d . . . . .
C36 C 0.72644(11) 0.47833(9) 0.06842(9) 0.0223(2) Uani 1 1 d . . . . .
H36 H 0.677482 0.524359 0.037737 0.027 Uiso 1 1 calc R U . . .
C35 C 0.73637(11) 0.39698(10) 0.02126(9) 0.0231(3) Uani 1 1 d . . . . .
C34 C 0.80932(11) 0.33095(9) 0.06834(9) 0.0228(3) Uani 1 1 d . . . . .
H34 H 0.816561 0.275270 0.037236 0.027 Uiso 1 1 calc R U . . .
C33 C 0.87210(11) 0.34362(9) 0.15948(9) 0.0205(2) Uani 1 1 d . . . . .
C32 C 0.85916(11) 0.42537(9) 0.20472(8) 0.0200(2) Uani 1 1 d . . . . .
H32 H 0.899980 0.435064 0.267057 0.024 Uiso 1 1 calc R U . . .
C31 C 0.78706(11) 0.49304(9) 0.15960(8) 0.0192(2) Uani 1 1 d . . . . .
C52 C 0.55409(15) 0.60656(12) 0.45319(13) 0.0397(4) Uani 1 1 d . . . . .
H52A H 0.504616 0.632207 0.490573 0.059 Uiso 1 1 calc R U . . .
H52B H 0.602974 0.560065 0.488429 0.059 Uiso 1 1 calc R U . . .
H52C H 0.506279 0.578955 0.396579 0.059 Uiso 1 1 calc R U . . .
C53 C 0.75933(14) 0.73527(12) 0.52714(10) 0.0346(3) Uani 1 1 d . . . . .
H53A H 0.808599 0.683632 0.549475 0.052 Uiso 1 1 calc R U . . .
H53B H 0.722459 0.756238 0.575582 0.052 Uiso 1 1 calc R U . . .
H53C H 0.806041 0.784898 0.511133 0.052 Uiso 1 1 calc R U . . .
C54 C 0.55118(15) 0.79797(12) 0.38388(11) 0.0368(3) Uani 1 1 d . . . . .
H54A H 0.492861 0.780662 0.328010 0.055 Uiso 1 1 calc R U . . .
H54B H 0.597453 0.849245 0.370587 0.055 Uiso 1 1 calc R U . . .
H54C H 0.513332 0.815804 0.432779 0.055 Uiso 1 1 calc R U . . .
C310 C 1.07951(14) 0.31080(13) 0.22170(12) 0.0386(4) Uani 1 1 d . . . . .
H31A H 1.093310 0.323536 0.160882 0.058 Uiso 1 1 calc R U . . .
H31B H 1.134594 0.265839 0.252679 0.058 Uiso 1 1 calc R U . . .
H31C H 1.089055 0.367073 0.258945 0.058 Uiso 1 1 calc R U . . .
C311 C 0.66830(13) 0.38376(12) -0.07919(10) 0.0347(3) Uani 1 1 d . . . . .
C312 C 0.69195(17) 0.29325(14) -0.12080(12) 0.0470(5) Uani 1 1 d . . . . .
H31D H 0.648558 0.288903 -0.185320 0.070 Uiso 1 1 calc R U . . .
H31E H 0.668226 0.243471 -0.086042 0.070 Uiso 1 1 calc R U . . .
H31F H 0.774327 0.288943 -0.117890 0.070 Uiso 1 1 calc R U . . .
C313 C 0.7049(2) 0.45984(16) -0.13862(12) 0.0537(5) Uani 1 1 d . . . . .
H31G H 0.656841 0.455498 -0.201670 0.081 Uiso 1 1 calc R U . . .
H31H H 0.785724 0.452302 -0.139921 0.081 Uiso 1 1 calc R U . . .
H31I H 0.695233 0.519549 -0.111644 0.081 Uiso 1 1 calc R U . . .
C314 C 0.54018(16) 0.39245(18) -0.08431(14) 0.0559(6) Uani 1 1 d . . . . .
H31J H 0.496625 0.382944 -0.148285 0.084 Uiso 1 1 calc R U . . .
H31K H 0.525116 0.453350 -0.062779 0.084 Uiso 1 1 calc R U . . .
H31L H 0.516478 0.346638 -0.045150 0.084 Uiso 1 1 calc R U . . .
C410 C 0.53742(17) 0.18289(11) 0.33235(12) 0.0405(4) Uani 1 1 d D . . . .
H41A H 0.481955 0.139872 0.294552 0.061 Uiso 1 1 calc R U . . .
H41B H 0.517162 0.193547 0.391498 0.061 Uiso 1 1 calc R U . . .
H41C H 0.614722 0.157592 0.343408 0.061 Uiso 1 1 calc R U . . .
C41A C 0.83598(13) 0.37470(12) 0.57235(10) 0.0330(3) Uani 1 1 d D U . . .
C42A C 0.7982(4) 0.2912(3) 0.6140(3) 0.0491(11) Uani 0.547(4) 1 d D U P B 1
H42A H 0.716426 0.295416 0.613374 0.074 Uiso 0.547(4) 1 calc R U P B 1
H42B H 0.843110 0.286064 0.677802 0.074 Uiso 0.547(4) 1 calc R U P B 1
H42C H 0.810384 0.237405 0.578142 0.074 Uiso 0.547(4) 1 calc R U P B 1
C43A C 0.9586(3) 0.3825(4) 0.5763(3) 0.0668(17) Uani 0.547(4) 1 d D U P B 1
H43A H 0.978659 0.338403 0.532975 0.100 Uiso 0.547(4) 1 calc R U P B 1
H43B H 1.002614 0.370058 0.639019 0.100 Uiso 0.547(4) 1 calc R U P B 1
H43C H 0.976796 0.444162 0.559480 0.100 Uiso 0.547(4) 1 calc R U P B 1
C44A C 0.8048(4) 0.4577(3) 0.6367(2) 0.0617(13) Uani 0.547(4) 1 d D U P B 1
H44A H 0.816142 0.516279 0.609276 0.093 Uiso 0.547(4) 1 calc R U P B 1
H44B H 0.855175 0.455087 0.698844 0.093 Uiso 0.547(4) 1 calc R U P B 1
H44C H 0.724472 0.451345 0.640449 0.093 Uiso 0.547(4) 1 calc R U P B 1
C42B C 0.9240(4) 0.2935(3) 0.5638(2) 0.0462(12) Uani 0.453(4) 1 d D U P B 2
H42D H 0.879948 0.238475 0.538459 0.069 Uiso 0.453(4) 1 calc R U P B 2
H42E H 0.972317 0.280818 0.625053 0.069 Uiso 0.453(4) 1 calc R U P B 2
H42F H 0.972728 0.312122 0.522813 0.069 Uiso 0.453(4) 1 calc R U P B 2
C43B C 0.7624(4) 0.3399(4) 0.6318(2) 0.0385(10) Uani 0.453(4) 1 d D U P B 2
H43D H 0.720100 0.285441 0.602824 0.058 Uiso 0.453(4) 1 calc R U P B 2
H43E H 0.707844 0.386760 0.639612 0.058 Uiso 0.453(4) 1 calc R U P B 2
H43F H 0.810678 0.324479 0.692251 0.058 Uiso 0.453(4) 1 calc R U P B 2
C44B C 0.9111(4) 0.4521(3) 0.6181(3) 0.0480(13) Uani 0.453(4) 1 d D U P B 2
H44D H 0.965592 0.468379 0.581010 0.072 Uiso 0.453(4) 1 calc R U P B 2
H44E H 0.953589 0.434093 0.679691 0.072 Uiso 0.453(4) 1 calc R U P B 2
H44F H 0.863530 0.504662 0.623754 0.072 Uiso 0.453(4) 1 calc R U P B 2
C1_1 C 0.801(3) -0.0040(14) 0.9637(9) 0.092(7) Uani 0.380(3) 1 d D U P C 1
H1AA_1 H 0.884295 -0.006241 0.972768 0.110 Uiso 0.380(3) 1 calc R U P C 1
H1BA_1 H 0.775614 -0.048404 1.003585 0.110 Uiso 0.380(3) 1 calc R U P C 1
H1CA_1 H 0.778771 0.057164 0.979366 0.110 Uiso 0.380(3) 1 calc R U P C 1
C2_1 C 0.7448(9) -0.0260(5) 0.8658(5) 0.071(2) Uani 0.380(3) 1 d D U P C 1
H2AA_1 H 0.764105 -0.089411 0.852947 0.085 Uiso 0.380(3) 1 calc R U P C 1
H2BA_1 H 0.660524 -0.024413 0.858807 0.085 Uiso 0.380(3) 1 calc R U P C 1
C3_1 C 0.7731(14) 0.0318(8) 0.7941(6) 0.052(3) Uani 0.380(3) 1 d D U P C 1
H3AA_1 H 0.857781 0.036033 0.804764 0.063 Uiso 0.380(3) 1 calc R U P C 1
H3BA_1 H 0.745150 0.093914 0.801786 0.063 Uiso 0.380(3) 1 calc R U P C 1
C4_1 C 0.7245(12) 0.0007(8) 0.6957(6) 0.052(2) Uani 0.380(3) 1 d D U P C 1
H4AA_1 H 0.751995 -0.061556 0.688227 0.062 Uiso 0.380(3) 1 calc R U P C 1
H4BA_1 H 0.639756 -0.003152 0.685027 0.062 Uiso 0.380(3) 1 calc R U P C 1
C5_1 C 0.7532(7) 0.0582(5) 0.6235(4) 0.0590(15) Uani 0.380(3) 1 d D U P C 1
H5AA_1 H 0.837921 0.064690 0.636595 0.071 Uiso 0.380(3) 1 calc R U P C 1
H5BA_1 H 0.722231 0.119521 0.629428 0.071 Uiso 0.380(3) 1 calc R U P C 1
C6_1 C 0.711(2) 0.0268(15) 0.5262(8) 0.069(4) Uani 0.380(3) 1 d D U P C 1
H6AA_1 H 0.627357 0.020782 0.511301 0.082 Uiso 0.380(3) 1 calc R U P C 1
H6BA_1 H 0.744746 -0.032366 0.517769 0.082 Uiso 0.380(3) 1 calc R U P C 1
H6CA_1 H 0.734389 0.071114 0.485295 0.082 Uiso 0.380(3) 1 calc R U P C 1
C1_2 C 0.820(3) 0.009(2) 0.9665(10) 0.097(8) Uani 0.333(3) 1 d D U P D 2
H1AB_2 H 0.819941 -0.057106 0.968744 0.116 Uiso 0.333(3) 1 calc R U P D 2
H1BB_2 H 0.781657 0.033854 1.012716 0.116 Uiso 0.333(3) 1 calc R U P D 2
H1CB_2 H 0.899286 0.032692 0.979518 0.116 Uiso 0.333(3) 1 calc R U P D 2
C2_2 C 0.7583(11) 0.0379(6) 0.8745(6) 0.083(2) Uani 0.333(3) 1 d D U P D 2
H2AB_2 H 0.772367 0.104097 0.870623 0.100 Uiso 0.333(3) 1 calc R U P D 2
H2BB_2 H 0.675083 0.029288 0.870336 0.100 Uiso 0.333(3) 1 calc R U P D 2
C3_2 C 0.7836(19) -0.0064(12) 0.7913(7) 0.073(3) Uani 0.333(3) 1 d D U P D 2
H3AB_2 H 0.762074 -0.071646 0.790585 0.088 Uiso 0.333(3) 1 calc R U P D 2
H3BB_2 H 0.867538 -0.002389 0.796598 0.088 Uiso 0.333(3) 1 calc R U P D 2
C4_2 C 0.7232(13) 0.0336(6) 0.7013(7) 0.064(3) Uani 0.333(3) 1 d D U P D 2
H4AB_2 H 0.639483 0.031368 0.697382 0.076 Uiso 0.333(3) 1 calc R U P D 2
H4BB_2 H 0.746385 0.098556 0.701924 0.076 Uiso 0.333(3) 1 calc R U P D 2
C5_2 C 0.7435(11) -0.0096(7) 0.6177(7) 0.089(3) Uani 0.333(3) 1 d D U P D 2
H5AB_2 H 0.726211 -0.075512 0.619021 0.107 Uiso 0.333(3) 1 calc R U P D 2
H5BB_2 H 0.826041 -0.002586 0.618460 0.107 Uiso 0.333(3) 1 calc R U P D 2
C6_2 C 0.674(2) 0.027(2) 0.5294(10) 0.081(6) Uani 0.333(3) 1 d D U P D 2
H6AB_2 H 0.594241 0.033770 0.533299 0.097 Uiso 0.333(3) 1 calc R U P D 2
H6BB_2 H 0.677696 -0.014196 0.478234 0.097 Uiso 0.333(3) 1 calc R U P D 2
H6CB_2 H 0.705660 0.087158 0.518637 0.097 Uiso 0.333(3) 1 calc R U P D 2
C1_3 C 0.798(3) 0.0181(19) 0.9671(11) 0.084(8) Uani 0.286(3) 1 d D U P E 3
H1AC_3 H 0.797206 0.084715 0.970222 0.126 Uiso 0.286(3) 1 calc R U P E 3
H1BC_3 H 0.856368 -0.004488 1.019257 0.126 Uiso 0.286(3) 1 calc R U P E 3
H1CC_3 H 0.722263 -0.006282 0.969708 0.126 Uiso 0.286(3) 1 calc R U P E 3
C2_3 C 0.8252(11) -0.0117(9) 0.8793(7) 0.080(3) Uani 0.286(3) 1 d D U P E 3
H2AC_3 H 0.900831 0.014603 0.876616 0.096 Uiso 0.286(3) 1 calc R U P E 3
H2BC_3 H 0.831820 -0.078756 0.879032 0.096 Uiso 0.286(3) 1 calc R U P E 3
C3_3 C 0.7388(14) 0.015(2) 0.7957(8) 0.076(4) Uani 0.286(3) 1 d D U P E 3
H3AC_3 H 0.726279 0.081094 0.799792 0.091 Uiso 0.286(3) 1 calc R U P E 3
H3BC_3 H 0.665194 -0.016492 0.795764 0.091 Uiso 0.286(3) 1 calc R U P E 3
C4_3 C 0.7684(12) -0.0056(13) 0.7051(8) 0.069(4) Uani 0.286(3) 1 d D U P E 3
H4AC_3 H 0.843168 0.023794 0.705010 0.083 Uiso 0.286(3) 1 calc R U P E 3
H4BC_3 H 0.776780 -0.072112 0.698634 0.083 Uiso 0.286(3) 1 calc R U P E 3
C5_3 C 0.6794(10) 0.0269(9) 0.6247(7) 0.079(3) Uani 0.286(3) 1 d D U P E 3
H5AC_3 H 0.604436 -0.000609 0.627457 0.094 Uiso 0.286(3) 1 calc R U P E 3
H5BC_3 H 0.673135 0.093606 0.631417 0.094 Uiso 0.286(3) 1 calc R U P E 3
C6_3 C 0.699(4) 0.007(3) 0.5321(12) 0.103(10) Uani 0.286(3) 1 d D U P E 3
H6AC_3 H 0.640846 0.037406 0.485211 0.154 Uiso 0.286(3) 1 calc R U P E 3
H6BC_3 H 0.693640 -0.058842 0.520233 0.154 Uiso 0.286(3) 1 calc R U P E 3
H6CC_3 H 0.775722 0.029272 0.529602 0.154 Uiso 0.286(3) 1 calc R U P E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11B B1 C5 129.8(9) . . ?
C11A B1 C5 122.3(3) . . ?
C11B B1 C2 122.5(9) . . ?
C11A B1 C2 129.6(3) . . ?
C5 B1 C2 107.49(11) . . ?
C5 B1 C11C 131.5(5) . . ?
C2 B1 C11C 117.6(4) . . ?
C3 C2 B1 104.35(11) . . ?
C3 C2 Si21 127.75(10) . . ?
B1 C2 Si21 127.63(10) . . ?
C2 C3 C31 127.61(11) . . ?
C2 C3 C4 111.73(11) . . ?
C31 C3 C4 120.65(11) . . ?
C5 C4 C41 127.69(11) . . ?
C5 C4 C3 111.99(11) . . ?
C41 C4 C3 120.31(11) . . ?
C4 C5 B1 104.29(11) . . ?
C4 C5 Si51 127.63(10) . . ?
B1 C5 Si51 127.58(10) . . ?
C16A C11A C12A 118.5(4) . . ?
C16A C11A B1 121.4(4) . . ?
C12A C11A B1 120.1(3) . . ?
C13A C12A C11A 119.6(4) . . ?
C13A C12A C18A 118.6(4) . . ?
C11A C12A C18A 121.6(4) . . ?
C14A C13A C12A 120.5(4) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C13A C14A C15A 120.8(4) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A H14A 119.6 . . ?
C14A C15A C16A 118.0(4) . . ?
C14A C15A C17A 122.2(4) . . ?
C16A C15A C17A 119.8(4) . . ?
C11A C16A C15A 122.5(4) . . ?
C11A C16A H16A 118.7 . . ?
C15A C16A H16A 118.7 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C12A C18A H18A 109.5 . . ?
C12A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C12A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C12B C11B C16B 119.6(9) . . ?
C12B C11B B1 121.2(9) . . ?
C16B C11B B1 118.8(8) . . ?
C11B C12B C13B 119.1(9) . . ?
C11B C12B C18B 121.2(8) . . ?
C13B C12B C18B 119.4(9) . . ?
C14B C13B C12B 119.9(9) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 121.4(9) . . ?
C15B C14B H14B 119.3 . . ?
C13B C14B H14B 119.3 . . ?
C16B C15B C14B 117.9(9) . . ?
C16B C15B C17B 122.8(10) . . ?
C14B C15B C17B 119.4(9) . . ?
C15B C16B C11B 121.7(10) . . ?
C15B C16B H16B 119.2 . . ?
C11B C16B H16B 119.2 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C12B C18B H18D 109.5 . . ?
C12B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C12B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C12C C11C C16C 116.9(7) . . ?
C12C C11C B1 122.0(6) . . ?
C16C C11C B1 121.0(6) . . ?
C13C C12C C11C 121.4(8) . . ?
C13C C12C C18C 118.0(8) . . ?
C11C C12C C18C 120.4(7) . . ?
C12C C13C C14C 119.4(9) . . ?
C12C C13C H13C 120.3 . . ?
C14C C13C H13C 120.3 . . ?
C15C C14C C13C 121.3(8) . . ?
C15C C14C H14C 119.4 . . ?
C13C C14C H14C 119.4 . . ?
C14C C15C C16C 117.4(7) . . ?
C14C C15C C17C 121.8(7) . . ?
C16C C15C C17C 120.7(8) . . ?
C15C C16C C11C 123.5(8) . . ?
C15C C16C H16C 118.2 . . ?
C11C C16C H16C 118.2 . . ?
C15C C17C C17C 122.6(12) . 2_675 ?
C15C C17C H17G 109.5 . . ?
C17C C17C H17G 125.7 2_675 . ?
C15C C17C H17H 109.5 . . ?
C17C C17C H17H 68.3 2_675 . ?
H17G C17C H17H 109.5 . . ?
C15C C17C H17I 109.5 . . ?
C17C C17C H17I 41.2 2_675 . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C12C C18C H18G 109.5 . . ?
C12C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C12C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C22 Si21 C2 112.48(7) . . ?
C22 Si21 C23 110.34(8) . . ?
C2 Si21 C23 110.33(7) . . ?
C22 Si21 C24 106.98(8) . . ?
C2 Si21 C24 108.20(7) . . ?
C23 Si21 C24 108.35(8) . . ?
Si21 C22 H22A 109.5 . . ?
Si21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si21 C23 H23A 109.5 . . ?
Si21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si21 C24 H24A 109.5 . . ?
Si21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C53 Si51 C52 109.83(8) . . ?
C53 Si51 C5 110.01(7) . . ?
C52 Si51 C5 112.84(7) . . ?
C53 Si51 C54 108.43(8) . . ?
C52 Si51 C54 107.04(9) . . ?
C5 Si51 C54 108.55(7) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C410 C47 C43 112.42(12) . . ?
C410 C47 C48 108.65(13) . . ?
C43 C47 C48 109.84(11) . . ?
C410 C47 C49 108.09(13) . . ?
C43 C47 C49 108.69(12) . . ?
C48 C47 C49 109.09(12) . . ?
C45 C46 C41 121.26(12) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C46 C45 C44 117.82(12) . . ?
C46 C45 C41A 121.02(12) . . ?
C44 C45 C41A 121.16(12) . . ?
C43 C44 C45 122.37(12) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C43 C42 118.18(12) . . ?
C44 C43 C47 122.73(12) . . ?
C42 C43 C47 119.08(11) . . ?
C41 C42 C43 120.96(11) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C41 C46 119.39(12) . . ?
C42 C41 C4 120.81(11) . . ?
C46 C41 C4 119.78(11) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C37 C33 112.23(12) . . ?
C39 C37 C38 108.52(14) . . ?
C33 C37 C38 110.05(11) . . ?
C39 C37 C310 108.55(14) . . ?
C33 C37 C310 108.42(13) . . ?
C38 C37 C310 109.02(13) . . ?
C31 C36 C35 121.19(12) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C34 C35 C36 117.89(12) . . ?
C34 C35 C311 122.66(12) . . ?
C36 C35 C311 119.46(12) . . ?
C35 C34 C33 122.49(12) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C33 C32 118.04(12) . . ?
C34 C33 C37 122.65(12) . . ?
C32 C33 C37 119.28(11) . . ?
C31 C32 C33 120.97(11) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C36 C31 C32 119.41(12) . . ?
C36 C31 C3 119.69(12) . . ?
C32 C31 C3 120.89(11) . . ?
Si51 C52 H52A 109.5 . . ?
Si51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si51 C53 H53A 109.5 . . ?
Si51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si51 C54 H54A 109.5 . . ?
Si51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C37 C310 H31A 109.5 . . ?
C37 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C37 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C312 C311 C314 110.33(16) . . ?
C312 C311 C35 112.59(13) . . ?
C314 C311 C35 109.47(13) . . ?
C312 C311 C313 107.03(15) . . ?
C314 C311 C313 108.48(17) . . ?
C35 C311 C313 108.82(14) . . ?
C311 C312 H31D 109.5 . . ?
C311 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C311 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C311 C313 H31G 109.5 . . ?
C311 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C311 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
C311 C314 H31J 109.5 . . ?
C311 C314 H31K 109.5 . . ?
H31J C314 H31K 109.5 . . ?
C311 C314 H31L 109.5 . . ?
H31J C314 H31L 109.5 . . ?
H31K C314 H31L 109.5 . . ?
C47 C410 H41A 109.5 . . ?
C47 C410 H41B 109.5 . . ?
H41A C410 H41B 109.5 . . ?
C47 C410 H41C 109.5 . . ?
H41A C410 H41C 109.5 . . ?
H41B C410 H41C 109.5 . . ?
C43B C41A C44B 111.4(3) . . ?
C43A C41A C42A 115.9(3) . . ?
C43A C41A C45 110.45(17) . . ?
C43B C41A C45 111.39(18) . . ?
C44B C41A C45 115.04(18) . . ?
C42A C41A C45 113.89(17) . . ?
C43B C41A C42B 106.2(3) . . ?
C44B C41A C42B 105.0(3) . . ?
C45 C41A C42B 107.17(17) . . ?
C43A C41A C44A 107.1(3) . . ?
C42A C41A C44A 103.3(3) . . ?
C45 C41A C44A 104.96(18) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41A C42B H42D 109.5 . . ?
C41A C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41A C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41A C43B H43D 109.5 . . ?
C41A C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41A C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41A C44B H44D 109.5 . . ?
C41A C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41A C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C2_1 C1_1 H1AA_1 109.5 . . ?
C2_1 C1_1 H1BA_1 109.5 . . ?
H1AA_1 C1_1 H1BA_1 109.5 . . ?
C2_1 C1_1 H1CA_1 109.5 . . ?
H1AA_1 C1_1 H1CA_1 109.5 . . ?
H1BA_1 C1_1 H1CA_1 109.5 . . ?
C3_1 C2_1 C1_1 118.1(10) . . ?
C3_1 C2_1 H2AA_1 107.8 . . ?
C1_1 C2_1 H2AA_1 107.8 . . ?
C3_1 C2_1 H2BA_1 107.8 . . ?
C1_1 C2_1 H2BA_1 107.8 . . ?
H2AA_1 C2_1 H2BA_1 107.1 . . ?
C2_1 C3_1 C4_1 116.0(7) . . ?
C2_1 C3_1 H3AA_1 108.3 . . ?
C4_1 C3_1 H3AA_1 108.3 . . ?
C2_1 C3_1 H3BA_1 108.3 . . ?
C4_1 C3_1 H3BA_1 108.3 . . ?
H3AA_1 C3_1 H3BA_1 107.4 . . ?
C5_1 C4_1 C3_1 116.2(8) . . ?
C5_1 C4_1 H4AA_1 108.2 . . ?
C3_1 C4_1 H4AA_1 108.2 . . ?
C5_1 C4_1 H4BA_1 108.2 . . ?
C3_1 C4_1 H4BA_1 108.2 . . ?
H4AA_1 C4_1 H4BA_1 107.4 . . ?
C4_1 C5_1 C6_1 117.4(10) . . ?
C4_1 C5_1 H5AA_1 108.0 . . ?
C6_1 C5_1 H5AA_1 108.0 . . ?
C4_1 C5_1 H5BA_1 108.0 . . ?
C6_1 C5_1 H5BA_1 108.0 . . ?
H5AA_1 C5_1 H5BA_1 107.2 . . ?
C5_1 C6_1 H6AA_1 109.5 . . ?
C5_1 C6_1 H6BA_1 109.5 . . ?
H6AA_1 C6_1 H6BA_1 109.5 . . ?
C5_1 C6_1 H6CA_1 109.5 . . ?
H6AA_1 C6_1 H6CA_1 109.5 . . ?
H6BA_1 C6_1 H6CA_1 109.5 . . ?
C2_2 C1_2 H1AB_2 109.5 . . ?
C2_2 C1_2 H1BB_2 109.5 . . ?
H1AB_2 C1_2 H1BB_2 109.5 . . ?
C2_2 C1_2 H1CB_2 109.5 . . ?
H1AB_2 C1_2 H1CB_2 109.5 . . ?
H1BB_2 C1_2 H1CB_2 109.5 . . ?
C1_2 C2_2 C3_2 119.6(14) . . ?
C1_2 C2_2 H2AB_2 107.4 . . ?
C3_2 C2_2 H2AB_2 107.4 . . ?
C1_2 C2_2 H2BB_2 107.4 . . ?
C3_2 C2_2 H2BB_2 107.4 . . ?
H2AB_2 C2_2 H2BB_2 107.0 . . ?
C2_2 C3_2 C4_2 114.9(8) . . ?
C2_2 C3_2 H3AB_2 108.6 . . ?
C4_2 C3_2 H3AB_2 108.6 . . ?
C2_2 C3_2 H3BB_2 108.6 . . ?
C4_2 C3_2 H3BB_2 108.6 . . ?
H3AB_2 C3_2 H3BB_2 107.5 . . ?
C5_2 C4_2 C3_2 116.5(9) . . ?
C5_2 C4_2 H4AB_2 108.2 . . ?
C3_2 C4_2 H4AB_2 108.2 . . ?
C5_2 C4_2 H4BB_2 108.2 . . ?
C3_2 C4_2 H4BB_2 108.2 . . ?
H4AB_2 C4_2 H4BB_2 107.3 . . ?
C4_2 C5_2 C6_2 114.8(11) . . ?
C4_2 C5_2 H5AB_2 108.6 . . ?
C6_2 C5_2 H5AB_2 108.6 . . ?
C4_2 C5_2 H5BB_2 108.6 . . ?
C6_2 C5_2 H5BB_2 108.6 . . ?
H5AB_2 C5_2 H5BB_2 107.6 . . ?
C5_2 C6_2 H6AB_2 109.5 . . ?
C5_2 C6_2 H6BB_2 109.5 . . ?
H6AB_2 C6_2 H6BB_2 109.5 . . ?
C5_2 C6_2 H6CB_2 109.5 . . ?
H6AB_2 C6_2 H6CB_2 109.5 . . ?
H6BB_2 C6_2 H6CB_2 109.5 . . ?
C2_3 C1_3 H1AC_3 109.5 . . ?
C2_3 C1_3 H1BC_3 109.5 . . ?
H1AC_3 C1_3 H1BC_3 109.5 . . ?
C2_3 C1_3 H1CC_3 109.5 . . ?
H1AC_3 C1_3 H1CC_3 109.5 . . ?
H1BC_3 C1_3 H1CC_3 109.5 . . ?
C3_3 C2_3 C1_3 114.0(15) . . ?
C3_3 C2_3 H2AC_3 108.8 . . ?
C1_3 C2_3 H2AC_3 108.8 . . ?
C3_3 C2_3 H2BC_3 108.8 . . ?
C1_3 C2_3 H2BC_3 108.8 . . ?
H2AC_3 C2_3 H2BC_3 107.7 . . ?
C2_3 C3_3 C4_3 115.9(13) . . ?
C2_3 C3_3 H3AC_3 108.3 . . ?
C4_3 C3_3 H3AC_3 108.3 . . ?
C2_3 C3_3 H3BC_3 108.3 . . ?
C4_3 C3_3 H3BC_3 108.3 . . ?
H3AC_3 C3_3 H3BC_3 107.4 . . ?
C5_3 C4_3 C3_3 112.5(10) . . ?
C5_3 C4_3 H4AC_3 109.1 . . ?
C3_3 C4_3 H4AC_3 109.1 . . ?
C5_3 C4_3 H4BC_3 109.1 . . ?
C3_3 C4_3 H4BC_3 109.1 . . ?
H4AC_3 C4_3 H4BC_3 107.8 . . ?
C6_3 C5_3 C4_3 116.5(17) . . ?
C6_3 C5_3 H5AC_3 108.2 . . ?
C4_3 C5_3 H5AC_3 108.2 . . ?
C6_3 C5_3 H5BC_3 108.2 . . ?
C4_3 C5_3 H5BC_3 108.2 . . ?
H5AC_3 C5_3 H5BC_3 107.3 . . ?
C5_3 C6_3 H6AC_3 109.5 . . ?
C5_3 C6_3 H6BC_3 109.5 . . ?
H6AC_3 C6_3 H6BC_3 109.5 . . ?
C5_3 C6_3 H6CC_3 109.5 . . ?
H6AC_3 C6_3 H6CC_3 109.5 . . ?
H6BC_3 C6_3 H6CC_3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C11B 1.559(10) . ?
B1 C11A 1.577(4) . ?
B1 C5 1.583(2) . ?
B1 C2 1.585(2) . ?
B1 C11C 1.604(6) . ?
C2 C3 1.3582(18) . ?
C2 Si21 1.8708(14) . ?
C3 C31 1.4797(17) . ?
C3 C4 1.5426(17) . ?
C4 C5 1.3580(18) . ?
C4 C41 1.4840(18) . ?
C5 Si51 1.8710(13) . ?
C11A C16A 1.386(5) . ?
C11A C12A 1.397(5) . ?
C12A C13A 1.395(5) . ?
C12A C18A 1.506(6) . ?
C13A C14A 1.383(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.385(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.393(6) . ?
C15A C17A 1.526(6) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C11B C12B 1.379(10) . ?
C11B C16B 1.391(11) . ?
C12B C13B 1.391(10) . ?
C12B C18B 1.507(11) . ?
C13B C14B 1.385(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.384(11) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.377(10) . ?
C15B C17B 1.489(12) . ?
C16B H16B 0.9500 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C11C C12C 1.393(8) . ?
C11C C16C 1.394(9) . ?
C12C C13C 1.388(9) . ?
C12C C18C 1.486(11) . ?
C13C C14C 1.391(11) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.387(10) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.389(8) . ?
C15C C17C 1.507(10) . ?
C16C H16C 0.9500 . ?
C17C C17C 1.798(19) 2_675 ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
Si21 C22 1.8677(16) . ?
Si21 C23 1.8720(16) . ?
Si21 C24 1.8762(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Si51 C53 1.8706(16) . ?
Si51 C52 1.8709(17) . ?
Si51 C54 1.8716(17) . ?
C49 C47 1.538(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 C47 1.536(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 C410 1.531(2) . ?
C47 C43 1.5333(18) . ?
C46 C45 1.3967(19) . ?
C46 C41 1.3974(17) . ?
C46 H46 0.9500 . ?
C45 C44 1.4008(19) . ?
C45 C41A 1.5355(19) . ?
C44 C43 1.3954(18) . ?
C44 H44 0.9500 . ?
C43 C42 1.3991(18) . ?
C42 C41 1.3948(17) . ?
C42 H42 0.9500 . ?
C39 C37 1.532(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 C37 1.536(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 C33 1.5334(19) . ?
C37 C310 1.539(2) . ?
C36 C31 1.3938(17) . ?
C36 C35 1.3993(18) . ?
C36 H36 0.9500 . ?
C35 C34 1.3957(19) . ?
C35 C311 1.5348(19) . ?
C34 C33 1.3973(18) . ?
C34 H34 0.9500 . ?
C33 C32 1.3981(17) . ?
C32 C31 1.3974(18) . ?
C32 H32 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C311 C312 1.518(2) . ?
C311 C314 1.525(2) . ?
C311 C313 1.559(3) . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
C314 H31K 0.9800 . ?
C314 H31L 0.9800 . ?
C410 H41A 0.9800 . ?
C410 H41B 0.9800 . ?
C410 H41C 0.9800 . ?
C41A C43A 1.458(4) . ?
C41A C43B 1.482(4) . ?
C41A C44B 1.494(4) . ?
C41A C42A 1.496(4) . ?
C41A C42B 1.626(4) . ?
C41A C44A 1.643(5) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C1_1 C2_1 1.484(12) . ?
C1_1 H1AA_1 0.9800 . ?
C1_1 H1BA_1 0.9800 . ?
C1_1 H1CA_1 0.9800 . ?
C2_1 C3_1 1.474(8) . ?
C2_1 H2AA_1 0.9900 . ?
C2_1 H2BA_1 0.9900 . ?
C3_1 C4_1 1.506(10) . ?
C3_1 H3AA_1 0.9900 . ?
C3_1 H3BA_1 0.9900 . ?
C4_1 C5_1 1.479(9) . ?
C4_1 H4AA_1 0.9900 . ?
C4_1 H4BA_1 0.9900 . ?
C5_1 C6_1 1.484(12) . ?
C5_1 H5AA_1 0.9900 . ?
C5_1 H5BA_1 0.9900 . ?
C6_1 H6AA_1 0.9800 . ?
C6_1 H6BA_1 0.9800 . ?
C6_1 H6CA_1 0.9800 . ?
C1_2 C2_2 1.464(13) . ?
C1_2 H1AB_2 0.9800 . ?
C1_2 H1BB_2 0.9800 . ?
C1_2 H1CB_2 0.9800 . ?
C2_2 C3_2 1.489(10) . ?
C2_2 H2AB_2 0.9900 . ?
C2_2 H2BB_2 0.9900 . ?
C3_2 C4_2 1.498(11) . ?
C3_2 H3AB_2 0.9900 . ?
C3_2 H3BB_2 0.9900 . ?
C4_2 C5_2 1.464(10) . ?
C4_2 H4AB_2 0.9900 . ?
C4_2 H4BB_2 0.9900 . ?
C5_2 C6_2 1.494(12) . ?
C5_2 H5AB_2 0.9900 . ?
C5_2 H5BB_2 0.9900 . ?
C6_2 H6AB_2 0.9800 . ?
C6_2 H6BB_2 0.9800 . ?
C6_2 H6CB_2 0.9800 . ?
C1_3 C2_3 1.485(14) . ?
C1_3 H1AC_3 0.9800 . ?
C1_3 H1BC_3 0.9800 . ?
C1_3 H1CC_3 0.9800 . ?
C2_3 C3_3 1.479(12) . ?
C2_3 H2AC_3 0.9900 . ?
C2_3 H2BC_3 0.9900 . ?
C3_3 C4_3 1.503(12) . ?
C3_3 H3AC_3 0.9900 . ?
C3_3 H3BC_3 0.9900 . ?
C4_3 C5_3 1.492(10) . ?
C4_3 H4AC_3 0.9900 . ?
C4_3 H4BC_3 0.9900 . ?
C5_3 C6_3 1.480(14) . ?
C5_3 H5AC_3 0.9900 . ?
C5_3 H5BC_3 0.9900 . ?
C6_3 H6AC_3 0.9800 . ?
C6_3 H6BC_3 0.9800 . ?
C6_3 H6CC_3 0.9800 . ?
