#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:53:38 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568733.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_1568733
loop_
_publ_author_name
'Gilmer, Jannik'
'Trageser, Timo'
'Čaić, Luis'
'Virovets, Alexander'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Fantuzzi, Felipe'
'Wagner, Matthias'
_publ_section_title
;
 Catalyst-free diboration and silaboration of alkenes and alkynes using
 bis(9-heterofluorenyl)s.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              4589
_journal_page_last               4596
_journal_paper_doi               10.1039/d3sc01395b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C46 H60 B Cl O Si, 1.5(C4 H10 O)'
_chemical_formula_sum            'C52 H75 B Cl O2.5 Si'
_chemical_formula_weight         814.47
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.094(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8477(7)
_cell_length_b                   14.9915(7)
_cell_length_c                   22.6511(12)
_cell_measurement_reflns_used    39295
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      1.95
_cell_volume                     4963.9(4)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30219
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.724
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9272
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0710
_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)+(0.0694P)²+5.0918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7369
_reflns_number_total             9272
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01395b3.cif
_cod_data_source_block           wa3030
_cod_depositor_comments
'Adding full bibliography for 1568727--1568737.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C52 H75 B Cl O2.50 Si'
_cod_database_code               1568733
_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   0.957
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.60158(5) 0.65195(5) 0.59534(3) 0.03108(19) Uani 1 1 d . . . . .
Cl1 Cl 0.61542(6) 0.53570(5) 0.54788(4) 0.0504(2) Uani 1 1 d . . . . .
C1 C 0.56053(19) 0.70319(18) 0.70790(12) 0.0354(6) Uani 1 1 d . . . . .
H1A H 0.504723 0.733967 0.687423 0.042 Uiso 1 1 calc R U . . .
H1B H 0.612326 0.745437 0.710511 0.042 Uiso 1 1 calc R U . . .
B1 B 0.5473(2) 0.6758(2) 0.77430(14) 0.0348(7) Uani 1 1 d . . . . .
C2 C 0.57915(19) 0.62150(18) 0.67052(12) 0.0369(6) Uani 1 1 d . . . . .
H2A H 0.525655 0.581079 0.665963 0.044 Uiso 1 1 calc R U . . .
H2B H 0.632597 0.588634 0.692390 0.044 Uiso 1 1 calc R U . . .
C11 C 0.46989(18) 0.60275(18) 0.78195(12) 0.0344(6) Uani 1 1 d . . . . .
C12 C 0.50619(18) 0.54030(18) 0.82609(11) 0.0327(6) Uani 1 1 d . . . . .
C13 C 0.4513(2) 0.47297(19) 0.84318(12) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.475711 0.431340 0.873403 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3604(2) 0.4677(2) 0.81530(13) 0.0409(7) Uani 1 1 d . . . . .
H14 H 0.322587 0.422842 0.827717 0.049 Uiso 1 1 calc R U . . .
C15 C 0.32263(19) 0.52625(19) 0.76964(13) 0.0381(6) Uani 1 1 d . . . . .
C16 C 0.37921(19) 0.59346(19) 0.75378(13) 0.0382(6) Uani 1 1 d . . . . .
H16 H 0.355023 0.634035 0.722815 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2219(2) 0.5178(2) 0.73995(15) 0.0464(7) Uani 1 1 d . . . . .
C18 C 0.1967(3) 0.4216(3) 0.7236(2) 0.0842(14) Uani 1 1 d . . . . .
H18A H 0.236069 0.399043 0.696398 0.126 Uiso 1 1 calc R U . . .
H18B H 0.205299 0.385176 0.760042 0.126 Uiso 1 1 calc R U . . .
H18C H 0.132633 0.418598 0.703703 0.126 Uiso 1 1 calc R U . . .
C19 C 0.1620(3) 0.5536(4) 0.7817(2) 0.0926(16) Uani 1 1 d . . . . .
H19A H 0.178823 0.615588 0.791982 0.139 Uiso 1 1 calc R U . . .
H19B H 0.097822 0.550911 0.762019 0.139 Uiso 1 1 calc R U . . .
H19C H 0.170489 0.517488 0.818359 0.139 Uiso 1 1 calc R U . . .
C20 C 0.2005(3) 0.5717(4) 0.6816(2) 0.106(2) Uani 1 1 d . . . . .
H20A H 0.238419 0.550067 0.653294 0.159 Uiso 1 1 calc R U . . .
H20B H 0.135730 0.564629 0.664013 0.159 Uiso 1 1 calc R U . . .
H20C H 0.213670 0.634897 0.690255 0.159 Uiso 1 1 calc R U . . .
C21 C 0.63290(18) 0.63500(18) 0.82033(12) 0.0346(6) Uani 1 1 d . . . . .
C22 C 0.60387(18) 0.55877(18) 0.84891(11) 0.0330(6) Uani 1 1 d . . . . .
C23 C 0.6647(2) 0.5120(2) 0.89116(12) 0.0399(6) Uani 1 1 d . . . . .
H23 H 0.644680 0.461209 0.910329 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7551(2) 0.5400(2) 0.90532(13) 0.0442(7) Uani 1 1 d . . . . .
H24 H 0.796392 0.507443 0.934249 0.053 Uiso 1 1 calc R U . . .
C25 C 0.78701(19) 0.6143(2) 0.87835(13) 0.0428(7) Uani 1 1 d . . . . .
C26 C 0.72376(18) 0.6604(2) 0.83551(12) 0.0383(6) Uani 1 1 d . . . . .
H26 H 0.744182 0.710901 0.816243 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8859(2) 0.6480(3) 0.89420(16) 0.0593(10) Uani 1 1 d . . . . .
C28 C 0.8858(3) 0.7435(3) 0.9179(2) 0.0911(16) Uani 1 1 d . . . . .
H28A H 0.849001 0.781475 0.887691 0.137 Uiso 1 1 calc R U . . .
H28B H 0.859686 0.744151 0.954751 0.137 Uiso 1 1 calc R U . . .
H28C H 0.948701 0.766028 0.926481 0.137 Uiso 1 1 calc R U . . .
C29 C 0.9437(2) 0.5917(3) 0.94255(18) 0.0731(12) Uani 1 1 d . . . . .
H29A H 0.945068 0.529940 0.928628 0.110 Uiso 1 1 calc R U . . .
H29B H 1.006149 0.615469 0.950925 0.110 Uiso 1 1 calc R U . . .
H29C H 0.917134 0.593592 0.979195 0.110 Uiso 1 1 calc R U . . .
C30 C 0.9293(3) 0.6438(5) 0.8372(2) 0.106(2) Uani 1 1 d . . . . .
H30A H 0.892998 0.679679 0.805539 0.159 Uiso 1 1 calc R U . . .
H30B H 0.991836 0.667256 0.846143 0.159 Uiso 1 1 calc R U . . .
H30C H 0.930757 0.581727 0.823844 0.159 Uiso 1 1 calc R U . . .
C31 C 0.51827(17) 0.72870(17) 0.55018(11) 0.0306(5) Uani 1 1 d . . . . .
C32 C 0.56598(17) 0.80431(17) 0.53467(11) 0.0298(5) Uani 1 1 d . . . . .
C33 C 0.51837(18) 0.87101(18) 0.49955(12) 0.0335(6) Uani 1 1 d . . . . .
H33 H 0.549970 0.921758 0.488517 0.040 Uiso 1 1 calc R U . . .
C34 C 0.42477(18) 0.86328(19) 0.48071(12) 0.0357(6) Uani 1 1 d . . . . .
H34 H 0.393213 0.909195 0.456576 0.043 Uiso 1 1 calc R U . . .
C35 C 0.37534(18) 0.79026(19) 0.49602(12) 0.0353(6) Uani 1 1 d . . . . .
C36 C 0.42439(18) 0.72329(18) 0.53088(12) 0.0346(6) Uani 1 1 d . . . . .
H36 H 0.392453 0.672601 0.541658 0.042 Uiso 1 1 calc R U . . .
C37 C 0.27151(19) 0.7812(2) 0.47483(14) 0.0443(7) Uani 1 1 d . . . . .
C38 C 0.2254(3) 0.7697(3) 0.5302(2) 0.0618(13) Uani 0.852(6) 1 d . . P A 1
H38A H 0.238068 0.822105 0.556196 0.093 Uiso 0.852(6) 1 calc R U P A 1
H38B H 0.159170 0.763449 0.517265 0.093 Uiso 0.852(6) 1 calc R U P A 1
H38C H 0.249592 0.716236 0.552352 0.093 Uiso 0.852(6) 1 calc R U P A 1
C39 C 0.2531(3) 0.7013(4) 0.4339(2) 0.0692(16) Uani 0.852(6) 1 d . . P A 1
H39A H 0.279698 0.647930 0.455055 0.104 Uiso 0.852(6) 1 calc R U P A 1
H39B H 0.186917 0.693242 0.421876 0.104 Uiso 0.852(6) 1 calc R U P A 1
H39C H 0.280713 0.710960 0.398154 0.104 Uiso 0.852(6) 1 calc R U P A 1
C40 C 0.2305(3) 0.8662(3) 0.4428(3) 0.0643(14) Uani 0.852(6) 1 d . . P A 1
H40A H 0.243144 0.917210 0.470043 0.097 Uiso 0.852(6) 1 calc R U P A 1
H40B H 0.258030 0.876596 0.407125 0.097 Uiso 0.852(6) 1 calc R U P A 1
H40C H 0.164234 0.858879 0.430847 0.097 Uiso 0.852(6) 1 calc R U P A 1
C38' C 0.2217(19) 0.854(2) 0.4909(17) 0.077(9) Uani 0.148(6) 1 d . U P A 2
H38D H 0.156365 0.844463 0.476234 0.115 Uiso 0.148(6) 1 calc R U P A 2
H38E H 0.232547 0.860013 0.534671 0.115 Uiso 0.148(6) 1 calc R U P A 2
H38F H 0.241522 0.908637 0.473074 0.115 Uiso 0.148(6) 1 calc R U P A 2
C39' C 0.2301(16) 0.6867(19) 0.4997(13) 0.066(8) Uani 0.148(6) 1 d . U P A 2
H39D H 0.264722 0.635631 0.488502 0.099 Uiso 0.148(6) 1 calc R U P A 2
H39E H 0.235920 0.689223 0.543400 0.099 Uiso 0.148(6) 1 calc R U P A 2
H39F H 0.165469 0.680171 0.481561 0.099 Uiso 0.148(6) 1 calc R U P A 2
C40' C 0.2562(15) 0.7585(19) 0.4021(10) 0.055(6) Uani 0.148(6) 1 d . U P A 2
H40D H 0.293641 0.706844 0.395381 0.082 Uiso 0.148(6) 1 calc R U P A 2
H40E H 0.191562 0.744991 0.387456 0.082 Uiso 0.148(6) 1 calc R U P A 2
H40F H 0.274392 0.810141 0.380389 0.082 Uiso 0.148(6) 1 calc R U P A 2
C41 C 0.69881(18) 0.72865(17) 0.59200(12) 0.0317(6) Uani 1 1 d . . . . .
C42 C 0.66561(17) 0.80482(17) 0.55865(11) 0.0311(5) Uani 1 1 d . . . . .
C43 C 0.72611(19) 0.87323(19) 0.55163(13) 0.0381(6) Uani 1 1 d . . . . .
H43 H 0.704718 0.924805 0.529095 0.046 Uiso 1 1 calc R U . . .
C44 C 0.8176(2) 0.8662(2) 0.57751(14) 0.0432(7) Uani 1 1 d . . . . .
H44 H 0.857601 0.914272 0.573058 0.052 Uiso 1 1 calc R U . . .
C45 C 0.85328(19) 0.7911(2) 0.60986(13) 0.0391(6) Uani 1 1 d . . . . .
C46 C 0.79159(18) 0.72295(19) 0.61672(12) 0.0370(6) Uani 1 1 d . . . . .
H46 H 0.813520 0.671200 0.638882 0.044 Uiso 1 1 calc R U . . .
C47 C 0.95520(19) 0.7824(2) 0.63616(14) 0.0456(7) Uani 1 1 d D . . . .
C48 C 0.9688(3) 0.7502(4) 0.70050(18) 0.0584(13) Uani 0.826(7) 1 d D . P B 1
H48A H 0.941544 0.793166 0.724835 0.088 Uiso 0.826(7) 1 calc R U P B 1
H48B H 0.939177 0.692005 0.702057 0.088 Uiso 0.826(7) 1 calc R U P B 1
H48C H 1.034334 0.744563 0.716233 0.088 Uiso 0.826(7) 1 calc R U P B 1
C49 C 0.9972(3) 0.7162(4) 0.5973(2) 0.0696(16) Uani 0.826(7) 1 d D . P B 1
H49A H 0.987904 0.737934 0.555818 0.104 Uiso 0.826(7) 1 calc R U P B 1
H49B H 1.062882 0.710488 0.612602 0.104 Uiso 0.826(7) 1 calc R U P B 1
H49C H 0.967726 0.657929 0.598425 0.104 Uiso 0.826(7) 1 calc R U P B 1
C50 C 1.0064(3) 0.8720(3) 0.6345(3) 0.0774(19) Uani 0.826(7) 1 d D . P B 1
H50A H 0.998264 0.893766 0.593149 0.116 Uiso 0.826(7) 1 calc R U P B 1
H50B H 0.981608 0.915854 0.659517 0.116 Uiso 0.826(7) 1 calc R U P B 1
H50C H 1.071666 0.863158 0.649928 0.116 Uiso 0.826(7) 1 calc R U P B 1
C48' C 0.9803(13) 0.8538(13) 0.6824(9) 0.064(7) Uani 0.174(7) 1 d D U P B 2
H48D H 0.940539 0.849476 0.712599 0.097 Uiso 0.174(7) 1 calc R U P B 2
H48E H 1.044191 0.846275 0.701865 0.097 Uiso 0.174(7) 1 calc R U P B 2
H48F H 0.972519 0.912495 0.663112 0.097 Uiso 0.174(7) 1 calc R U P B 2
C49' C 0.9747(13) 0.6893(11) 0.6686(10) 0.065(7) Uani 0.174(7) 1 d D U P B 2
H49D H 0.958923 0.641107 0.639381 0.098 Uiso 0.174(7) 1 calc R U P B 2
H49E H 1.039714 0.685165 0.686384 0.098 Uiso 0.174(7) 1 calc R U P B 2
H49F H 0.937671 0.683762 0.700237 0.098 Uiso 0.174(7) 1 calc R U P B 2
C50' C 1.0136(12) 0.7843(15) 0.5875(7) 0.052(5) Uani 0.174(7) 1 d D U P B 2
H50D H 0.994326 0.736347 0.558647 0.078 Uiso 0.174(7) 1 calc R U P B 2
H50E H 1.006322 0.841947 0.566881 0.078 Uiso 0.174(7) 1 calc R U P B 2
H50F H 1.077994 0.775727 0.605634 0.078 Uiso 0.174(7) 1 calc R U P B 2
O51 O 0.51451(13) 0.76816(13) 0.80426(8) 0.0385(5) Uani 1 1 d . . . . .
C52 C 0.4849(3) 0.7605(2) 0.86288(15) 0.0556(9) Uani 1 1 d . . . . .
H52A H 0.419186 0.745120 0.857795 0.067 Uiso 1 1 calc R U . . .
H52B H 0.520830 0.714397 0.888006 0.067 Uiso 1 1 calc R U . . .
C53 C 0.5022(4) 0.8494(3) 0.8899(2) 0.0910(16) Uani 1 1 d . . . . .
H53A H 0.447136 0.887414 0.879955 0.109 Uiso 1 1 calc R U . . .
H53B H 0.518808 0.844657 0.934057 0.109 Uiso 1 1 calc R U . . .
C54 C 0.5762(4) 0.8862(3) 0.8653(2) 0.0882(15) Uani 1 1 d . . . . .
H54A H 0.635392 0.869814 0.890318 0.106 Uiso 1 1 calc R U . . .
H54B H 0.571504 0.952027 0.863559 0.106 Uiso 1 1 calc R U . . .
C55 C 0.5696(2) 0.8485(2) 0.80373(15) 0.0513(8) Uani 1 1 d . . . . .
H55A H 0.539572 0.891287 0.773190 0.062 Uiso 1 1 calc R U . . .
H55B H 0.631041 0.833897 0.795149 0.062 Uiso 1 1 calc R U . . .
C61 C 0.0826(4) 0.9494(5) 0.8235(3) 0.1121(19) Uani 1 1 d . . . . .
H61A H 0.066120 0.997892 0.848595 0.168 Uiso 1 1 calc R U . . .
H61B H 0.036472 0.944731 0.786986 0.168 Uiso 1 1 calc R U . . .
H61C H 0.085385 0.893084 0.845772 0.168 Uiso 1 1 calc R U . . .
C62 C 0.1717(3) 0.9678(3) 0.8075(2) 0.0857(13) Uani 1 1 d . . . . .
H62A H 0.169444 1.024926 0.785318 0.103 Uiso 1 1 calc R U . . .
H62B H 0.218482 0.973147 0.844255 0.103 Uiso 1 1 calc R U . . .
O63 O 0.19524(19) 0.89785(19) 0.77139(13) 0.0737(8) Uani 1 1 d . . . . .
C64 C 0.2760(3) 0.9133(3) 0.7493(2) 0.0793(12) Uani 1 1 d . . . . .
H64A H 0.326729 0.923936 0.783238 0.095 Uiso 1 1 calc R U . . .
H64B H 0.268830 0.967396 0.723850 0.095 Uiso 1 1 calc R U . . .
C65 C 0.2986(4) 0.8363(3) 0.7138(3) 0.0928(15) Uani 1 1 d . . . . .
H65A H 0.355374 0.848513 0.698755 0.139 Uiso 1 1 calc R U . . .
H65B H 0.306613 0.782908 0.739154 0.139 Uiso 1 1 calc R U . . .
H65C H 0.248789 0.826311 0.679843 0.139 Uiso 1 1 calc R U . . .
O71 O 1.000000 1.000000 1.000000 0.294(13) Uani 1 2 d DS . P . .
C72 C 0.9098(6) 1.0031(12) 0.9906(7) 0.265(11) Uani 1 1 d D . . . .
H72A H 0.899725 1.046358 0.957112 0.318 Uiso 1 1 calc R U . . .
H72B H 0.901281 1.038881 1.025968 0.318 Uiso 1 1 calc R U . . .
C73 C 0.8240(10) 0.9592(11) 0.9795(8) 0.328(13) Uani 1 1 d D . . . .
H73A H 0.774809 1.003449 0.976417 0.493 Uiso 1 1 calc R U . . .
H73B H 0.818078 0.925688 0.941851 0.493 Uiso 1 1 calc R U . . .
H73C H 0.819674 0.918018 1.012496 0.493 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Si1 C41 117.19(13) . . ?
C2 Si1 C31 116.73(12) . . ?
C41 Si1 C31 92.37(12) . . ?
C2 Si1 Cl1 108.65(10) . . ?
C41 Si1 Cl1 110.51(9) . . ?
C31 Si1 Cl1 110.56(9) . . ?
C2 C1 B1 112.0(2) . . ?
C2 C1 H1A 109.2 . . ?
B1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
B1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 B1 C21 119.4(2) . . ?
C1 B1 C11 118.6(2) . . ?
C21 B1 C11 99.6(2) . . ?
C1 B1 O51 105.3(2) . . ?
C21 B1 O51 107.9(2) . . ?
C11 B1 O51 104.9(2) . . ?
C1 C2 Si1 112.86(18) . . ?
C1 C2 H2A 109.0 . . ?
Si1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
Si1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 B1 131.8(2) . . ?
C12 C11 B1 109.6(2) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 C22 128.6(2) . . ?
C11 C12 C22 110.7(2) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 122.2(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 C17 120.4(3) . . ?
C16 C15 C17 122.0(3) . . ?
C11 C16 C15 122.0(3) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C19 C17 C18 110.2(3) . . ?
C19 C17 C15 109.4(3) . . ?
C18 C17 C15 111.4(3) . . ?
C19 C17 C20 107.3(4) . . ?
C18 C17 C20 106.6(4) . . ?
C15 C17 C20 111.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.0(2) . . ?
C26 C21 B1 132.6(3) . . ?
C22 C21 B1 109.4(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 C12 128.9(3) . . ?
C21 C22 C12 110.5(2) . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 122.0(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 117.2(3) . . ?
C24 C25 C27 123.1(3) . . ?
C26 C25 C27 119.7(3) . . ?
C21 C26 C25 122.6(3) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C29 C27 C28 107.5(3) . . ?
C29 C27 C25 112.4(3) . . ?
C28 C27 C25 109.4(3) . . ?
C29 C27 C30 108.2(3) . . ?
C28 C27 C30 111.0(4) . . ?
C25 C27 C30 108.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 119.2(2) . . ?
C36 C31 Si1 132.2(2) . . ?
C32 C31 Si1 108.61(18) . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 C42 125.4(2) . . ?
C31 C32 C42 115.1(2) . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 122.2(2) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 117.3(2) . . ?
C34 C35 C37 122.2(2) . . ?
C36 C35 C37 120.5(3) . . ?
C31 C36 C35 122.0(3) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C39 C37 C40 110.7(3) . . ?
C38' C37 C35 113.3(12) . . ?
C39 C37 C35 109.0(3) . . ?
C40 C37 C35 111.5(3) . . ?
C39 C37 C38 110.6(3) . . ?
C40 C37 C38 106.3(3) . . ?
C35 C37 C38 108.7(3) . . ?
C38' C37 C40' 115.6(17) . . ?
C35 C37 C40' 106.5(8) . . ?
C38' C37 C39' 109.2(17) . . ?
C35 C37 C39' 112.0(8) . . ?
C40' C37 C39' 99.5(14) . . ?
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 . . ?
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 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C46 C41 C42 119.5(2) . . ?
C46 C41 Si1 131.7(2) . . ?
C42 C41 Si1 108.78(19) . . ?
C43 C42 C41 119.1(2) . . ?
C43 C42 C32 125.8(2) . . ?
C41 C42 C32 115.1(2) . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 122.4(3) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C46 116.9(3) . . ?
C44 C45 C47 122.1(3) . . ?
C46 C45 C47 121.1(3) . . ?
C41 C46 C45 122.0(3) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C48' C47 C50' 113.0(11) . . ?
C48 C47 C49 110.4(3) . . ?
C48' C47 C45 108.6(8) . . ?
C48 C47 C45 110.9(3) . . ?
C50' C47 C45 111.6(8) . . ?
C49 C47 C45 107.8(3) . . ?
C48 C47 C50 108.5(3) . . ?
C49 C47 C50 107.3(4) . . ?
C45 C47 C50 111.9(3) . . ?
C48' C47 C49' 107.6(11) . . ?
C50' C47 C49' 105.8(10) . . ?
C45 C47 C49' 110.1(7) . . ?
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 . . ?
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 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C55 O51 C52 109.1(2) . . ?
C55 O51 B1 118.9(2) . . ?
C52 O51 B1 117.4(2) . . ?
C53 C52 O51 104.3(3) . . ?
C53 C52 H52A 110.9 . . ?
O51 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
O51 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
C54 C53 C52 106.1(4) . . ?
C54 C53 H53A 110.5 . . ?
C52 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C52 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
C53 C54 C55 106.9(3) . . ?
C53 C54 H54A 110.3 . . ?
C55 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
C55 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
O51 C55 C54 104.5(3) . . ?
O51 C55 H55A 110.9 . . ?
C54 C55 H55A 110.9 . . ?
O51 C55 H55B 110.9 . . ?
C54 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O63 C62 C61 109.3(4) . . ?
O63 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
O63 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C64 O63 C62 113.5(3) . . ?
O63 C64 C65 110.9(4) . . ?
O63 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
O63 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C72 O71 C72 180.0 3_777 . ?
O71 C72 C73 150.2(18) . . ?
O71 C72 H72A 99.1 . . ?
C73 C72 H72A 99.1 . . ?
O71 C72 H72B 99.1 . . ?
C73 C72 H72B 99.1 . . ?
H72A C72 H72B 104.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C2 1.849(3) . ?
Si1 C41 1.857(3) . ?
Si1 C31 1.859(3) . ?
Si1 Cl1 2.0766(10) . ?
C1 C2 1.541(4) . ?
C1 B1 1.604(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
B1 C21 1.616(4) . ?
B1 C11 1.619(4) . ?
B1 O51 1.652(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C16 1.392(4) . ?
C11 C12 1.406(4) . ?
C12 C13 1.394(4) . ?
C12 C22 1.478(4) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(4) . ?
C15 C17 1.534(4) . ?
C16 H16 0.9500 . ?
C17 C19 1.506(5) . ?
C17 C18 1.519(5) . ?
C17 C20 1.534(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.386(4) . ?
C21 C22 1.417(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(4) . ?
C25 C27 1.534(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.523(5) . ?
C27 C28 1.529(6) . ?
C27 C30 1.542(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.388(4) . ?
C31 C32 1.413(4) . ?
C32 C33 1.391(4) . ?
C32 C42 1.484(4) . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(4) . ?
C35 C37 1.538(4) . ?
C36 H36 0.9500 . ?
C37 C38' 1.40(3) . ?
C37 C39 1.510(5) . ?
C37 C40 1.537(5) . ?
C37 C38 1.540(5) . ?
C37 C40' 1.66(2) . ?
C37 C39' 1.68(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C46 1.396(4) . ?
C41 C42 1.410(4) . ?
C42 C43 1.391(4) . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(4) . ?
C45 C47 1.532(4) . ?
C46 H46 0.9500 . ?
C47 C48' 1.500(12) . ?
C47 C48 1.515(5) . ?
C47 C50' 1.517(12) . ?
C47 C49 1.530(5) . ?
C47 C50 1.547(5) . ?
C47 C49' 1.581(13) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
O51 C55 1.458(3) . ?
O51 C52 1.474(3) . ?
C52 C53 1.470(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.426(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.491(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C61 C62 1.458(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 O63 1.411(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O63 C64 1.397(5) . ?
C64 C65 1.480(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O71 C72 1.320(9) 3_777 ?
O71 C72 1.320(9) . ?
C72 C73 1.416(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 B1 C21 66.1(3) . . . . ?
C2 C1 B1 C11 -55.6(3) . . . . ?
C2 C1 B1 O51 -172.5(2) . . . . ?
B1 C1 C2 Si1 -176.51(19) . . . . ?
C41 Si1 C2 C1 58.2(2) . . . . ?
C31 Si1 C2 C1 -49.9(2) . . . . ?
Cl1 Si1 C2 C1 -175.68(17) . . . . ?
C1 B1 C11 C16 -45.8(4) . . . . ?
C21 B1 C11 C16 -177.0(3) . . . . ?
O51 B1 C11 C16 71.4(4) . . . . ?
C1 B1 C11 C12 134.7(3) . . . . ?
C21 B1 C11 C12 3.4(3) . . . . ?
O51 B1 C11 C12 -108.1(2) . . . . ?
C16 C11 C12 C13 -2.9(4) . . . . ?
B1 C11 C12 C13 176.7(2) . . . . ?
C16 C11 C12 C22 177.6(2) . . . . ?
B1 C11 C12 C22 -2.8(3) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C22 C12 C13 C14 -179.7(3) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
C13 C14 C15 C17 179.8(3) . . . . ?
C12 C11 C16 C15 2.5(4) . . . . ?
B1 C11 C16 C15 -177.0(3) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C17 C15 C16 C11 178.1(3) . . . . ?
C14 C15 C17 C19 75.3(4) . . . . ?
C16 C15 C17 C19 -102.7(4) . . . . ?
C14 C15 C17 C18 -46.7(4) . . . . ?
C16 C15 C17 C18 135.3(3) . . . . ?
C14 C15 C17 C20 -165.9(4) . . . . ?
C16 C15 C17 C20 16.1(5) . . . . ?
C1 B1 C21 C26 46.3(4) . . . . ?
C11 B1 C21 C26 177.1(3) . . . . ?
O51 B1 C21 C26 -73.8(4) . . . . ?
C1 B1 C21 C22 -133.8(3) . . . . ?
C11 B1 C21 C22 -3.0(3) . . . . ?
O51 B1 C21 C22 106.2(2) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
B1 C21 C22 C23 -179.3(2) . . . . ?
C26 C21 C22 C12 -178.4(2) . . . . ?
B1 C21 C22 C12 1.6(3) . . . . ?
C13 C12 C22 C23 2.3(5) . . . . ?
C11 C12 C22 C23 -178.2(3) . . . . ?
C13 C12 C22 C21 -178.7(3) . . . . ?
C11 C12 C22 C21 0.8(3) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C12 C22 C23 C24 178.5(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C23 C24 C25 C27 178.5(3) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
B1 C21 C26 C25 179.1(3) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?
C27 C25 C26 C21 -178.2(3) . . . . ?
C24 C25 C27 C29 -0.4(5) . . . . ?
C26 C25 C27 C29 178.3(3) . . . . ?
C24 C25 C27 C28 -119.8(4) . . . . ?
C26 C25 C27 C28 59.0(4) . . . . ?
C24 C25 C27 C30 119.1(4) . . . . ?
C26 C25 C27 C30 -62.1(5) . . . . ?
C2 Si1 C31 C36 -57.1(3) . . . . ?
C41 Si1 C31 C36 -179.3(3) . . . . ?
Cl1 Si1 C31 C36 67.7(3) . . . . ?
C2 Si1 C31 C32 123.13(19) . . . . ?
C41 Si1 C31 C32 0.92(19) . . . . ?
Cl1 Si1 C31 C32 -112.04(17) . . . . ?
C36 C31 C32 C33 -1.1(4) . . . . ?
Si1 C31 C32 C33 178.68(19) . . . . ?
C36 C31 C32 C42 178.6(2) . . . . ?
Si1 C31 C32 C42 -1.6(3) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C42 C32 C33 C34 -178.9(2) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.9(4) . . . . ?
C33 C34 C35 C37 -179.6(3) . . . . ?
C32 C31 C36 C35 0.5(4) . . . . ?
Si1 C31 C36 C35 -179.3(2) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C37 C35 C36 C31 179.2(3) . . . . ?
C34 C35 C37 C38' -56.1(18) . . . . ?
C36 C35 C37 C38' 125.3(18) . . . . ?
C34 C35 C37 C39 115.4(4) . . . . ?
C36 C35 C37 C39 -63.3(4) . . . . ?
C34 C35 C37 C40 -7.1(4) . . . . ?
C36 C35 C37 C40 174.3(3) . . . . ?
C34 C35 C37 C38 -124.0(3) . . . . ?
C36 C35 C37 C38 57.4(4) . . . . ?
C34 C35 C37 C40' 72.0(11) . . . . ?
C36 C35 C37 C40' -106.6(11) . . . . ?
C34 C35 C37 C39' 179.8(11) . . . . ?
C36 C35 C37 C39' 1.1(12) . . . . ?
C2 Si1 C41 C46 56.7(3) . . . . ?
C31 Si1 C41 C46 178.6(3) . . . . ?
Cl1 Si1 C41 C46 -68.4(3) . . . . ?
C2 Si1 C41 C42 -121.82(19) . . . . ?
C31 Si1 C41 C42 0.0(2) . . . . ?
Cl1 Si1 C41 C42 113.01(17) . . . . ?
C46 C41 C42 C43 -0.7(4) . . . . ?
Si1 C41 C42 C43 178.1(2) . . . . ?
C46 C41 C42 C32 -179.7(2) . . . . ?
Si1 C41 C42 C32 -0.9(3) . . . . ?
C33 C32 C42 C43 2.5(4) . . . . ?
C31 C32 C42 C43 -177.2(3) . . . . ?
C33 C32 C42 C41 -178.6(2) . . . . ?
C31 C32 C42 C41 1.8(3) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C32 C42 C43 C44 178.6(3) . . . . ?
C42 C43 C44 C45 1.6(5) . . . . ?
C43 C44 C45 C46 -1.7(4) . . . . ?
C43 C44 C45 C47 177.5(3) . . . . ?
C42 C41 C46 C45 0.5(4) . . . . ?
Si1 C41 C46 C45 -178.0(2) . . . . ?
C44 C45 C46 C41 0.7(4) . . . . ?
C47 C45 C46 C41 -178.6(3) . . . . ?
C44 C45 C47 C48' 63.9(11) . . . . ?
C46 C45 C47 C48' -116.9(10) . . . . ?
C44 C45 C47 C48 133.7(4) . . . . ?
C46 C45 C47 C48 -47.1(4) . . . . ?
C44 C45 C47 C50' -61.3(10) . . . . ?
C46 C45 C47 C50' 118.0(9) . . . . ?
C44 C45 C47 C49 -105.3(4) . . . . ?
C46 C45 C47 C49 73.9(4) . . . . ?
C44 C45 C47 C50 12.4(5) . . . . ?
C46 C45 C47 C50 -168.3(4) . . . . ?
C44 C45 C47 C49' -178.5(10) . . . . ?
C46 C45 C47 C49' 0.8(10) . . . . ?
C1 B1 O51 C55 -53.1(3) . . . . ?
C21 B1 O51 C55 75.5(3) . . . . ?
C11 B1 O51 C55 -179.0(2) . . . . ?
C1 B1 O51 C52 171.9(3) . . . . ?
C21 B1 O51 C52 -59.6(3) . . . . ?
C11 B1 O51 C52 46.0(3) . . . . ?
C55 O51 C52 C53 15.1(4) . . . . ?
B1 O51 C52 C53 154.2(3) . . . . ?
O51 C52 C53 C54 -28.0(5) . . . . ?
C52 C53 C54 C55 30.6(6) . . . . ?
C52 O51 C55 C54 2.9(4) . . . . ?
B1 O51 C55 C54 -135.5(3) . . . . ?
C53 C54 C55 O51 -20.7(5) . . . . ?
C61 C62 O63 C64 174.7(4) . . . . ?
C62 O63 C64 C65 177.9(4) . . . . ?
