#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:02:32 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560536.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_1560536
loop_
_publ_author_name
'Zhang, Jie'
'Xie, Zuowei'
_publ_section_title
;
 Tandem [4 + 2]/[2 + 2] cycloaddition of o-carboryne with enynes: facile
 construction of carborane-fused tricyclics
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              5616
_journal_page_last               5620
_journal_paper_doi               10.1039/D0SC07047E
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C26 H62 B20 Si2'
_chemical_formula_weight         647.13
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.096(5)
_cell_angle_beta                 95.522(5)
_cell_angle_gamma                104.001(5)
_cell_formula_units_Z            2
_cell_length_a                   11.326(2)
_cell_length_b                   12.468(2)
_cell_length_c                   15.493(3)
_cell_measurement_reflns_used    619
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     1982.7(6)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0871P)²+3.2302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5608
_reflns_number_total             7164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc07047e2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 1560527--1560539.cif.'
_cod_database_code               1560536
_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   0.978
_shelxl_version_number           2014/6
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
Si1 Si 0.33635(9) -0.07654(7) 0.23494(6) 0.0236(3) Uani 1 1 d . . . . .
Si2 Si 0.71899(10) 0.46948(8) 0.29001(7) 0.0307(3) Uani 1 1 d . . . . .
C1 C 0.6047(3) 0.0742(3) 0.2597(2) 0.0231(7) Uani 1 1 d . . . . .
C2 C 0.7036(3) 0.2132(3) 0.2730(2) 0.0239(7) Uani 1 1 d . . . . .
C11 C 0.3282(3) 0.1570(3) 0.1502(2) 0.0250(8) Uani 1 1 d . . . . .
C12 C 0.4187(3) 0.2862(3) 0.1624(2) 0.0262(8) Uani 1 1 d . . . . .
C21 C 0.4700(3) 0.0394(3) 0.2130(3) 0.0336(9) Uani 1 1 d . . . . .
C22 C 0.4466(3) 0.1213(3) 0.1714(3) 0.0369(9) Uani 1 1 d . . . . .
C23 C 0.5307(3) 0.2390(3) 0.1801(3) 0.0372(10) Uani 1 1 d . . . . .
C24 C 0.6536(4) 0.2976(3) 0.2356(3) 0.0338(9) Uani 1 1 d . . . . .
C25 C 0.3908(4) -0.2046(3) 0.2501(3) 0.0337(9) Uani 1 1 d . . . . .
H25A H 0.4727 -0.1698 0.2901 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3070(5) -0.2711(4) 0.3002(3) 0.0523(12) Uani 1 1 d . . . . .
H26A H 0.2972 -0.2161 0.3562 0.078 Uiso 1 1 calc R U . . .
H26B H 0.2274 -0.3125 0.2611 0.078 Uiso 1 1 calc R U . . .
H26C H 0.3440 -0.3265 0.3148 0.078 Uiso 1 1 calc R U . . .
C27 C 0.4064(4) -0.2925(3) 0.1608(3) 0.0469(11) Uani 1 1 d . . . . .
H27A H 0.4588 -0.2509 0.1293 0.070 Uiso 1 1 calc R U . . .
H27B H 0.4434 -0.3479 0.1754 0.070 Uiso 1 1 calc R U . . .
H27C H 0.3269 -0.3338 0.1216 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2765(3) 0.0069(3) 0.3395(2) 0.0319(8) Uani 1 1 d . . . . .
H28A H 0.2790 0.0828 0.3324 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3568(4) 0.0379(4) 0.4328(3) 0.0437(10) Uani 1 1 d . . . . .
H29A H 0.4415 0.0724 0.4306 0.066 Uiso 1 1 calc R U . . .
H29B H 0.3297 0.0931 0.4791 0.066 Uiso 1 1 calc R U . . .
H29C H 0.3502 -0.0322 0.4478 0.066 Uiso 1 1 calc R U . . .
C30 C 0.1407(4) -0.0484(5) 0.3409(3) 0.0555(12) Uani 1 1 d . . . . .
H30A H 0.0913 -0.0674 0.2813 0.083 Uiso 1 1 calc R U . . .
H30B H 0.1331 -0.1189 0.3555 0.083 Uiso 1 1 calc R U . . .
H30C H 0.1125 0.0064 0.3868 0.083 Uiso 1 1 calc R U . . .
C31 C 0.2141(4) -0.1354(3) 0.1257(3) 0.0351(9) Uani 1 1 d . . . . .
H31A H 0.1735 -0.0735 0.1292 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1101(4) -0.2461(4) 0.1180(4) 0.0579(13) Uani 1 1 d . . . . .
H32A H 0.0782 -0.2329 0.1744 0.087 Uiso 1 1 calc R U . . .
H32B H 0.0447 -0.2619 0.0675 0.087 Uiso 1 1 calc R U . . .
H32C H 0.1428 -0.3123 0.1072 0.087 Uiso 1 1 calc R U . . .
C33 C 0.2643(4) -0.1572(4) 0.0357(3) 0.0465(11) Uani 1 1 d . . . . .
H33A H 0.3290 -0.0887 0.0401 0.070 Uiso 1 1 calc R U . . .
H33B H 0.2969 -0.2236 0.0250 0.070 Uiso 1 1 calc R U . . .
H33C H 0.1987 -0.1731 -0.0147 0.070 Uiso 1 1 calc R U . . .
C34 C 0.8956(4) 0.5137(4) 0.3163(4) 0.0543(13) Uani 1 1 d . . . . .
H34A H 0.9187 0.4617 0.3468 0.065 Uiso 1 1 calc R U . . .
C35 C 0.9572(5) 0.4986(5) 0.2316(4) 0.0720(16) Uani 1 1 d . . . . .
H35A H 0.9228 0.4196 0.1887 0.108 Uiso 1 1 calc R U . . .
H35B H 0.9428 0.5532 0.2025 0.108 Uiso 1 1 calc R U . . .
H35C H 1.0447 0.5136 0.2503 0.108 Uiso 1 1 calc R U . . .
C36 C 0.9506(6) 0.6402(5) 0.3851(5) 0.098(2) Uani 1 1 d . . . . .
H36A H 0.9118 0.6496 0.4383 0.147 Uiso 1 1 calc R U . . .
H36B H 1.0381 0.6553 0.4038 0.147 Uiso 1 1 calc R U . . .
H36C H 0.9362 0.6948 0.3560 0.147 Uiso 1 1 calc R U . . .
C37 C 0.6698(4) 0.5256(3) 0.1947(3) 0.0394(10) Uani 1 1 d . . . . .
H37A H 0.5816 0.5187 0.1933 0.047 Uiso 1 1 calc R U . . .
C38 C 0.6796(5) 0.4542(4) 0.0971(3) 0.0522(12) Uani 1 1 d . . . . .
H38A H 0.6401 0.3722 0.0845 0.078 Uiso 1 1 calc R U . . .
H38B H 0.6397 0.4803 0.0532 0.078 Uiso 1 1 calc R U . . .
H38C H 0.7653 0.4654 0.0923 0.078 Uiso 1 1 calc R U . . .
C39 C 0.7339(5) 0.6572(4) 0.2137(4) 0.0626(14) Uani 1 1 d . . . . .
H39A H 0.7283 0.7030 0.2749 0.094 Uiso 1 1 calc R U . . .
H39B H 0.8194 0.6677 0.2085 0.094 Uiso 1 1 calc R U . . .
H39C H 0.6938 0.6826 0.1694 0.094 Uiso 1 1 calc R U . . .
C40 C 0.6429(5) 0.5221(3) 0.3940(3) 0.0500(11) Uani 1 1 d . . . . .
H40A H 0.5583 0.4692 0.3762 0.060 Uiso 1 1 calc R U . . .
C41 C 0.6950(6) 0.5114(5) 0.4840(3) 0.0726(16) Uani 1 1 d . . . . .
H41A H 0.7050 0.4341 0.4722 0.109 Uiso 1 1 calc R U . . .
H41B H 0.7739 0.5693 0.5104 0.109 Uiso 1 1 calc R U . . .
H41C H 0.6390 0.5239 0.5264 0.109 Uiso 1 1 calc R U . . .
C42 C 0.6269(6) 0.6470(4) 0.4134(4) 0.0843(19) Uani 1 1 d . . . . .
H42A H 0.5940 0.6540 0.3566 0.126 Uiso 1 1 calc R U . . .
H42B H 0.5710 0.6594 0.4558 0.126 Uiso 1 1 calc R U . . .
H42C H 0.7059 0.7049 0.4398 0.126 Uiso 1 1 calc R U . . .
B3 B 0.6565(4) 0.1831(3) 0.3678(3) 0.0283(9) Uani 1 1 d . . . . .
H3 H 0.5944 0.2261 0.4068 0.034 Uiso 1 1 calc R U . . .
B4 B 0.6511(4) 0.0350(3) 0.3504(3) 0.0296(9) Uani 1 1 d . . . . .
H4 H 0.5864 -0.0182 0.3802 0.035 Uiso 1 1 calc R U . . .
B5 B 0.6875(4) -0.0265(3) 0.2398(3) 0.0319(10) Uani 1 1 d . . . . .
H5 H 0.6471 -0.1199 0.1970 0.038 Uiso 1 1 calc R U . . .
B6 B 0.7143(4) 0.0862(3) 0.1907(3) 0.0281(9) Uani 1 1 d . . . . .
H6 H 0.6892 0.0671 0.1159 0.034 Uiso 1 1 calc R U . . .
B7 B 0.8113(4) 0.2593(4) 0.3708(3) 0.0320(10) Uani 1 1 d . . . . .
H7 H 0.8516 0.3526 0.4140 0.038 Uiso 1 1 calc R U . . .
B8 B 0.7822(4) 0.1482(4) 0.4205(3) 0.0359(10) Uani 1 1 d . . . . .
H8 H 0.8035 0.1687 0.4956 0.043 Uiso 1 1 calc R U . . .
B9 B 0.8015(4) 0.0186(4) 0.3404(4) 0.0415(11) Uani 1 1 d . . . . .
H9 H 0.8356 -0.0453 0.3634 0.050 Uiso 1 1 calc R U . . .
B10 B 0.8406(4) 0.0507(4) 0.2404(3) 0.0385(11) Uani 1 1 d . . . . .
H10 H 0.8999 0.0078 0.1979 0.046 Uiso 1 1 calc R U . . .
B11 B 0.8475(4) 0.2002(4) 0.2604(3) 0.0323(10) Uani 1 1 d . . . . .
H11 H 0.9113 0.2546 0.2309 0.039 Uiso 1 1 calc R U . . .
B12 B 0.9007(4) 0.1576(4) 0.3530(3) 0.0411(11) Uani 1 1 d . . . . .
H12 H 0.9994 0.1840 0.3841 0.049 Uiso 1 1 calc R U . . .
B13 B 0.3422(4) 0.1948(4) 0.0513(3) 0.0383(11) Uani 1 1 d . . . . .
H13 H 0.3873 0.1541 -0.0048 0.046 Uiso 1 1 calc R U . . .
B14 B 0.1984(4) 0.1173(4) 0.0667(3) 0.0394(11) Uani 1 1 d . . . . .
H14 H 0.1504 0.0263 0.0214 0.047 Uiso 1 1 calc R U . . .
B15 B 0.1917(4) 0.1658(4) 0.1867(3) 0.0346(10) Uani 1 1 d . . . . .
H15 H 0.1387 0.1058 0.2176 0.042 Uiso 1 1 calc R U . . .
B16 B 0.3327(4) 0.2734(4) 0.2471(3) 0.0324(10) Uani 1 1 d . . . . .
H16 H 0.3718 0.2838 0.3180 0.039 Uiso 1 1 calc R U . . .
B17 B 0.3582(5) 0.3470(4) 0.0893(4) 0.0477(13) Uani 1 1 d . . . . .
H17 H 0.4142 0.4056 0.0587 0.057 Uiso 1 1 calc R U . . .
B18 B 0.2138(5) 0.2411(4) 0.0292(4) 0.0448(12) Uani 1 1 d . . . . .
H18 H 0.1736 0.2312 -0.0413 0.054 Uiso 1 1 calc R U . . .
B19 B 0.1196(4) 0.2240(4) 0.1117(3) 0.0380(11) Uani 1 1 d . . . . .
H19 H 0.0182 0.2030 0.0946 0.046 Uiso 1 1 calc R U . . .
B20 B 0.2045(5) 0.3196(4) 0.2238(3) 0.0416(11) Uani 1 1 d . . . . .
H20 H 0.1588 0.3605 0.2792 0.050 Uiso 1 1 calc R U . . .
B21 B 0.3517(5) 0.3953(4) 0.2093(4) 0.0445(12) Uani 1 1 d . . . . .
H21 H 0.4033 0.4851 0.2553 0.053 Uiso 1 1 calc R U . . .
B22 B 0.2183(5) 0.3650(4) 0.1258(4) 0.0466(13) Uani 1 1 d . . . . .
H22 H 0.1811 0.4358 0.1177 0.056 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'
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
C31 Si1 C25 108.59(16) . . ?
C31 Si1 C28 111.20(17) . . ?
C25 Si1 C28 113.63(16) . . ?
C31 Si1 C21 104.69(16) . . ?
C25 Si1 C21 111.48(16) . . ?
C28 Si1 C21 106.90(17) . . ?
C34 Si2 C40 115.0(2) . . ?
C34 Si2 C37 107.97(19) . . ?
C40 Si2 C37 110.70(19) . . ?
C34 Si2 C24 109.77(18) . . ?
C40 Si2 C24 108.13(18) . . ?
C37 Si2 C24 104.77(16) . . ?
C21 C1 B4 123.1(3) . . ?
C21 C1 B5 120.8(3) . . ?
B4 C1 B5 62.8(2) . . ?
C21 C1 B6 116.7(3) . . ?
B4 C1 B6 112.8(3) . . ?
B5 C1 B6 62.2(2) . . ?
C21 C1 B3 120.0(3) . . ?
B4 C1 B3 61.9(2) . . ?
B5 C1 B3 112.8(3) . . ?
B6 C1 B3 110.6(3) . . ?
C21 C1 C2 119.7(3) . . ?
B4 C1 C2 108.4(2) . . ?
B5 C1 C2 109.0(3) . . ?
B6 C1 C2 59.78(19) . . ?
B3 C1 C2 59.20(19) . . ?
C24 C2 B7 123.4(3) . . ?
C24 C2 B11 119.9(3) . . ?
B7 C2 B11 62.8(2) . . ?
C24 C2 B3 120.7(3) . . ?
B7 C2 B3 62.2(2) . . ?
B11 C2 B3 113.2(3) . . ?
C24 C2 B6 116.1(3) . . ?
B7 C2 B6 112.7(3) . . ?
B11 C2 B6 62.3(2) . . ?
B3 C2 B6 110.4(2) . . ?
C24 C2 C1 119.7(3) . . ?
B7 C2 C1 108.9(2) . . ?
B11 C2 C1 108.9(2) . . ?
B3 C2 C1 59.62(19) . . ?
B6 C2 C1 59.10(19) . . ?
C22 C11 C12 87.4(2) . . ?
C22 C11 B15 142.3(3) . . ?
C12 C11 B15 111.9(3) . . ?
C22 C11 B16 104.9(3) . . ?
C12 C11 B16 62.1(2) . . ?
B15 C11 B16 62.0(2) . . ?
C22 C11 B14 141.6(3) . . ?
C12 C11 B14 111.4(3) . . ?
B15 C11 B14 62.5(3) . . ?
B16 C11 B14 113.5(3) . . ?
C22 C11 B13 105.0(3) . . ?
C12 C11 B13 61.9(2) . . ?
B15 C11 B13 112.7(3) . . ?
B16 C11 B13 113.8(3) . . ?
B14 C11 B13 61.0(3) . . ?
C23 C12 C11 87.8(2) . . ?
C23 C12 B21 143.2(3) . . ?
C11 C12 B21 111.1(3) . . ?
C23 C12 B17 140.6(3) . . ?
C11 C12 B17 111.6(3) . . ?
B21 C12 B17 62.5(3) . . ?
C23 C12 B16 106.2(3) . . ?
C11 C12 B16 61.5(2) . . ?
B21 C12 B16 61.6(2) . . ?
B17 C12 B16 113.2(3) . . ?
C23 C12 B13 104.0(3) . . ?
C11 C12 B13 62.4(2) . . ?
B21 C12 B13 112.6(3) . . ?
B17 C12 B13 61.1(3) . . ?
B16 C12 B13 113.6(3) . . ?
C22 C21 C1 111.9(3) . . ?
C22 C21 Si1 122.3(3) . . ?
C1 C21 Si1 123.9(2) . . ?
C21 C22 C23 128.4(3) . . ?
C21 C22 C11 132.1(3) . . ?
C23 C22 C11 92.9(3) . . ?
C24 C23 C22 127.8(3) . . ?
C24 C23 C12 131.6(3) . . ?
C22 C23 C12 91.8(3) . . ?
C23 C24 C2 110.9(3) . . ?
C23 C24 Si2 122.7(2) . . ?
C2 C24 Si2 123.1(2) . . ?
C27 C25 C26 109.4(3) . . ?
C27 C25 Si1 115.0(3) . . ?
C26 C25 Si1 112.0(3) . . ?
C29 C28 C30 110.7(3) . . ?
C29 C28 Si1 115.5(3) . . ?
C30 C28 Si1 114.5(3) . . ?
C33 C31 C32 109.1(3) . . ?
C33 C31 Si1 115.0(3) . . ?
C32 C31 Si1 114.5(3) . . ?
C35 C34 C36 109.5(4) . . ?
C35 C34 Si2 114.9(4) . . ?
C36 C34 Si2 111.8(4) . . ?
C38 C37 C39 108.7(3) . . ?
C38 C37 Si2 115.7(3) . . ?
C39 C37 Si2 114.3(3) . . ?
C41 C40 C42 109.3(4) . . ?
C41 C40 Si2 117.4(4) . . ?
C42 C40 Si2 114.5(3) . . ?
C2 B3 C1 61.18(19) . . ?
C2 B3 B4 107.0(3) . . ?
C1 B3 B4 58.2(2) . . ?
C2 B3 B7 58.1(2) . . ?
C1 B3 B7 106.8(3) . . ?
B4 B3 B7 107.2(3) . . ?
C2 B3 B8 105.3(3) . . ?
C1 B3 B8 105.2(3) . . ?
B4 B3 B8 59.5(2) . . ?
B7 B3 B8 59.5(2) . . ?
C1 B4 B8 107.6(3) . . ?
C1 B4 B3 59.9(2) . . ?
B8 B4 B3 60.7(2) . . ?
C1 B4 B9 106.3(3) . . ?
B8 B4 B9 60.5(3) . . ?
B3 B4 B9 108.7(3) . . ?
C1 B4 B5 58.9(2) . . ?
B8 B4 B5 108.3(3) . . ?
B3 B4 B5 108.1(3) . . ?
B9 B4 B5 59.6(3) . . ?
C1 B5 B10 106.7(3) . . ?
C1 B5 B9 106.2(3) . . ?
B10 B5 B9 60.6(3) . . ?
C1 B5 B6 59.3(2) . . ?
B10 B5 B6 60.1(2) . . ?
B9 B5 B6 108.2(3) . . ?
C1 B5 B4 58.3(2) . . ?
B10 B5 B4 108.3(3) . . ?
B9 B5 B4 60.2(3) . . ?
B6 B5 B4 106.9(3) . . ?
C1 B6 C2 61.1(2) . . ?
C1 B6 B10 105.9(3) . . ?
C2 B6 B10 105.5(3) . . ?
C1 B6 B5 58.6(2) . . ?
C2 B6 B5 107.3(3) . . ?
B10 B6 B5 59.7(2) . . ?
C1 B6 B11 107.0(3) . . ?
C2 B6 B11 57.9(2) . . ?
B10 B6 B11 59.9(2) . . ?
B5 B6 B11 107.7(3) . . ?
C2 B7 B8 107.4(3) . . ?
C2 B7 B3 59.7(2) . . ?
B8 B7 B3 60.6(2) . . ?
C2 B7 B11 58.7(2) . . ?
B8 B7 B11 108.6(3) . . ?
B3 B7 B11 107.8(3) . . ?
C2 B7 B12 106.4(3) . . ?
B8 B7 B12 60.4(3) . . ?
B3 B7 B12 108.6(3) . . ?
B11 B7 B12 60.1(3) . . ?
B4 B8 B7 107.7(3) . . ?
B4 B8 B9 60.3(3) . . ?
B7 B8 B9 107.6(3) . . ?
B4 B8 B12 107.6(3) . . ?
B7 B8 B12 60.2(2) . . ?
B9 B8 B12 59.3(3) . . ?
B4 B8 B3 59.8(2) . . ?
B7 B8 B3 59.8(2) . . ?
B9 B8 B3 107.9(3) . . ?
B12 B8 B3 107.8(3) . . ?
B12 B9 B5 108.1(3) . . ?
B12 B9 B4 107.6(3) . . ?
B5 B9 B4 60.2(2) . . ?
B12 B9 B8 60.4(3) . . ?
B5 B9 B8 107.8(3) . . ?
B4 B9 B8 59.2(2) . . ?
B12 B9 B10 60.3(3) . . ?
B5 B9 B10 59.6(3) . . ?
B4 B9 B10 107.4(3) . . ?
B8 B9 B10 108.1(3) . . ?
B5 B10 B11 108.3(3) . . ?
B5 B10 B6 60.2(2) . . ?
B11 B10 B6 60.2(2) . . ?
B5 B10 B12 107.5(3) . . ?
B11 B10 B12 60.1(3) . . ?
B6 B10 B12 107.9(3) . . ?
B5 B10 B9 59.8(3) . . ?
B11 B10 B9 107.5(3) . . ?
B6 B10 B9 107.6(3) . . ?
B12 B10 B9 59.3(3) . . ?
C2 B11 B7 58.5(2) . . ?
C2 B11 B10 107.1(3) . . ?
B7 B11 B10 108.2(3) . . ?
C2 B11 B6 59.9(2) . . ?
B7 B11 B6 107.4(3) . . ?
B10 B11 B6 59.9(2) . . ?
C2 B11 B12 106.3(3) . . ?
B7 B11 B12 60.2(3) . . ?
B10 B11 B12 60.2(3) . . ?
B6 B11 B12 107.8(3) . . ?
B9 B12 B11 108.2(3) . . ?
B9 B12 B7 107.8(3) . . ?
B11 B12 B7 59.7(2) . . ?
B9 B12 B10 60.5(3) . . ?
B11 B12 B10 59.8(3) . . ?
B7 B12 B10 107.5(3) . . ?
B9 B12 B8 60.4(3) . . ?
B11 B12 B8 107.4(3) . . ?
B7 B12 B8 59.3(2) . . ?
B10 B12 B8 108.2(3) . . ?
B18 B13 C12 106.0(3) . . ?
B18 B13 C11 105.8(3) . . ?
C12 B13 C11 55.7(2) . . ?
B18 B13 B17 61.4(3) . . ?
C12 B13 B17 58.9(2) . . ?
C11 B13 B17 104.4(3) . . ?
B18 B13 B14 61.6(3) . . ?
C12 B13 B14 104.5(3) . . ?
C11 B13 B14 58.8(2) . . ?
B17 B13 B14 110.3(3) . . ?
C11 B14 B13 60.2(2) . . ?
C11 B14 B19 104.1(3) . . ?
B13 B14 B19 106.5(3) . . ?
C11 B14 B15 58.5(2) . . ?
B13 B14 B15 108.8(3) . . ?
B19 B14 B15 59.9(2) . . ?
C11 B14 B18 104.5(3) . . ?
B13 B14 B18 58.4(3) . . ?
B19 B14 B18 59.5(3) . . ?
B15 B14 B18 107.8(3) . . ?
C11 B15 B16 59.2(2) . . ?
C11 B15 B19 104.5(3) . . ?
B16 B15 B19 106.8(3) . . ?
C11 B15 B14 59.0(2) . . ?
B16 B15 B14 108.3(3) . . ?
B19 B15 B14 60.0(3) . . ?
C11 B15 B20 104.1(3) . . ?
B16 B15 B20 58.4(2) . . ?
B19 B15 B20 60.2(3) . . ?
B14 B15 B20 108.2(3) . . ?
C11 B16 C12 56.4(2) . . ?
C11 B16 B20 106.1(3) . . ?
C12 B16 B20 106.0(3) . . ?
C11 B16 B21 104.7(3) . . ?
C12 B16 B21 58.8(2) . . ?
B20 B16 B21 61.1(3) . . ?
C11 B16 B15 58.8(2) . . ?
C12 B16 B15 104.8(3) . . ?
B20 B16 B15 61.4(3) . . ?
B21 B16 B15 109.7(3) . . ?
C12 B17 B13 60.0(2) . . ?
C12 B17 B22 104.3(3) . . ?
B13 B17 B22 106.7(3) . . ?
C12 B17 B21 58.6(2) . . ?
B13 B17 B21 108.5(3) . . ?
B22 B17 B21 59.8(3) . . ?
C12 B17 B18 104.5(3) . . ?
B13 B17 B18 58.5(3) . . ?
B22 B17 B18 59.7(3) . . ?
B21 B17 B18 107.7(3) . . ?
B13 B18 B22 108.0(4) . . ?
B13 B18 B19 108.2(3) . . ?
B22 B18 B19 60.2(3) . . ?
B13 B18 B17 60.1(3) . . ?
B22 B18 B17 59.8(3) . . ?
B19 B18 B17 108.0(4) . . ?
B13 B18 B14 60.0(3) . . ?
B22 B18 B14 108.0(3) . . ?
B19 B18 B14 60.0(3) . . ?
B17 B18 B14 107.9(3) . . ?
B18 B19 B22 59.9(3) . . ?
B18 B19 B15 108.6(3) . . ?
B22 B19 B15 108.2(3) . . ?
B18 B19 B14 60.5(3) . . ?
B22 B19 B14 108.2(3) . . ?
B15 B19 B14 60.1(3) . . ?
B18 B19 B20 108.3(3) . . ?
B22 B19 B20 60.1(3) . . ?
B15 B19 B20 60.1(3) . . ?
B14 B19 B20 108.2(3) . . ?
B16 B20 B21 60.4(3) . . ?
B16 B20 B22 108.0(3) . . ?
B21 B20 B22 59.7(3) . . ?
B16 B20 B15 60.3(2) . . ?
B21 B20 B15 108.2(3) . . ?
B22 B20 B15 107.5(3) . . ?
B16 B20 B19 107.9(3) . . ?
B21 B20 B19 107.5(3) . . ?
B22 B20 B19 59.6(3) . . ?
B15 B20 B19 59.7(3) . . ?
C12 B21 B16 59.6(2) . . ?
C12 B21 B22 104.5(3) . . ?
B16 B21 B22 107.0(3) . . ?
C12 B21 B20 104.6(3) . . ?
B16 B21 B20 58.6(3) . . ?
B22 B21 B20 60.4(3) . . ?
C12 B21 B17 58.9(2) . . ?
B16 B21 B17 108.6(3) . . ?
B22 B21 B17 59.8(3) . . ?
B20 B21 B17 108.4(3) . . ?
B18 B22 B21 108.7(3) . . ?
B18 B22 B17 60.4(3) . . ?
B21 B22 B17 60.3(3) . . ?
B18 B22 B19 59.9(3) . . ?
B21 B22 B19 108.2(3) . . ?
B17 B22 B19 108.4(3) . . ?
B18 B22 B20 108.5(3) . . ?
B21 B22 B20 59.9(3) . . ?
B17 B22 B20 108.5(3) . . ?
B19 B22 B20 60.3(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
Si1 C31 1.899(4) . ?
Si1 C25 1.914(3) . ?
Si1 C28 1.915(4) . ?
Si1 C21 1.960(3) . ?
Si2 C34 1.908(4) . ?
Si2 C40 1.911(4) . ?
Si2 C37 1.911(4) . ?
Si2 C24 1.960(3) . ?
C1 C21 1.521(5) . ?
C1 B4 1.703(5) . ?
C1 B5 1.713(5) . ?
C1 B6 1.725(5) . ?
C1 B3 1.733(5) . ?
C1 C2 1.760(4) . ?
C2 C24 1.539(5) . ?
C2 B7 1.697(5) . ?
C2 B11 1.700(5) . ?
C2 B3 1.726(5) . ?
C2 B6 1.737(5) . ?
C11 C22 1.548(5) . ?
C11 C12 1.630(4) . ?
C11 B15 1.713(5) . ?
C11 B16 1.720(5) . ?
C11 B14 1.722(6) . ?
C11 B13 1.748(5) . ?
C12 C23 1.558(5) . ?
C12 B21 1.716(5) . ?
C12 B17 1.722(5) . ?
C12 B16 1.730(5) . ?
C12 B13 1.740(6) . ?
C21 C22 1.427(5) . ?
C22 C23 1.501(5) . ?
C23 C24 1.448(5) . ?
C25 C27 1.532(6) . ?
C25 C26 1.535(5) . ?
C28 C29 1.515(6) . ?
C28 C30 1.532(6) . ?
C31 C33 1.529(6) . ?
C31 C32 1.546(5) . ?
C34 C35 1.527(7) . ?
C34 C36 1.537(7) . ?
C37 C38 1.528(6) . ?
C37 C39 1.545(5) . ?
C40 C41 1.519(7) . ?
C40 C42 1.551(6) . ?
B3 B4 1.767(5) . ?
B3 B7 1.769(6) . ?
B3 B8 1.783(6) . ?
B4 B8 1.761(6) . ?
B4 B9 1.780(7) . ?
B4 B5 1.780(6) . ?
B5 B10 1.766(6) . ?
B5 B9 1.770(6) . ?
B5 B6 1.774(5) . ?
B6 B10 1.773(6) . ?
B6 B11 1.777(6) . ?
B7 B8 1.763(6) . ?
B7 B11 1.770(6) . ?
B7 B12 1.779(6) . ?
B8 B9 1.782(7) . ?
B8 B12 1.783(7) . ?
B9 B12 1.763(6) . ?
B9 B10 1.785(7) . ?
B10 B11 1.773(6) . ?
B10 B12 1.781(7) . ?
B11 B12 1.779(6) . ?
B13 B18 1.733(7) . ?
B13 B17 1.761(7) . ?
B13 B14 1.761(7) . ?
B14 B19 1.780(6) . ?
B14 B15 1.782(7) . ?
B14 B18 1.788(6) . ?
B15 B16 1.767(6) . ?
B15 B19 1.780(6) . ?
B15 B20 1.786(6) . ?
B16 B20 1.733(6) . ?
B16 B21 1.765(6) . ?
B17 B22 1.774(7) . ?
B17 B21 1.783(8) . ?
B17 B18 1.785(8) . ?
B18 B22 1.771(7) . ?
B18 B19 1.772(7) . ?
B19 B22 1.776(6) . ?
B19 B20 1.788(7) . ?
B20 B21 1.778(7) . ?
B20 B22 1.785(7) . ?
B21 B22 1.773(7) . ?
