#------------------------------------------------------------------------------
#$Date: 2025-12-07 05:38:01 +0100 (Sun 07 de Dec de 2025) $
#$Revision: 304103 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/98/7719839.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_7719839
loop_
_publ_author_name
'Zhuo, Qihang'
'Zhang, Jie'
'Xie, Zuowei'
_publ_section_title
;
 Nickel-catalyzed 1,2-dialkenylation of o-carboranes with alkenyl
 bromides.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17430
_journal_page_last               17433
_journal_paper_doi               10.1039/d5dt02451j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C24 H36 B10'
_chemical_formula_weight         432.63
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-25 deposited with the CCDC.	2025-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.209(3)
_cell_angle_beta                 95.752(3)
_cell_angle_gamma                107.318(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7300(9)
_cell_length_b                   11.2672(11)
_cell_length_c                   13.1057(13)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     1363.9(2)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0617
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35657
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0851
_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)+(0.1277P)²+0.7293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3656
_reflns_number_total             4928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02451j2.cif
_cod_data_source_block           3q
_cod_depositor_comments
'Adding full bibliography for 7719835--7719840.cif.'
_cod_database_code               7719839
_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   0.974
_shelx_estimated_absorpt_t_max   0.984
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
C1 C 0.3602(4) 0.8061(2) 0.8097(2) 0.0699(8) Uani 1 1 d . . . . .
C2 C 0.3635(4) 0.7999(2) 0.68050(19) 0.0668(8) Uani 1 1 d . . . . .
C11 C 0.2878(8) 0.6870(5) 0.8600(4) 0.063(2) Uani 0.74(2) 1 d . . P A 1
C12 C 0.3603(9) 0.6321(5) 0.9171(5) 0.0679(19) Uani 0.74(2) 1 d . . P A 1
C11' C 0.386(3) 0.6882(12) 0.8624(9) 0.060(7) Uani 0.26(2) 1 d . . P A 2
C12' C 0.280(3) 0.6236(15) 0.9103(11) 0.056(5) Uani 0.26(2) 1 d . . P A 2
C13 C 0.2859(3) 0.5087(3) 0.9642(2) 0.0684(8) Uani 1 1 d . . . . .
C14 C 0.2083(3) 0.4991(3) 1.0503(2) 0.0719(8) Uani 1 1 d . . . . .
C15 C 0.1564(3) 0.3830(4) 1.0908(2) 0.0777(9) Uani 1 1 d . . . . .
H15A H 0.107131 0.376334 1.148810 0.093 Uiso 1 1 calc R U . . .
C16 C 0.1743(3) 0.2763(3) 1.0491(2) 0.0741(9) Uani 1 1 d . . . . .
C17 C 0.2504(3) 0.2889(3) 0.9650(2) 0.0727(8) Uani 1 1 d . . . . .
H17A H 0.263813 0.218326 0.935842 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3077(3) 0.4025(3) 0.9220(2) 0.0679(8) Uani 1 1 d . . . . .
C19 C 0.1818(5) 0.6114(4) 1.0982(3) 0.1013(12) Uani 1 1 d . . . . .
H19A H 0.224865 0.683819 1.060807 0.152 Uiso 1 1 calc R U . . .
H19B H 0.079535 0.598757 1.095978 0.152 Uiso 1 1 calc R U . . .
H19C H 0.224319 0.623067 1.168247 0.152 Uiso 1 1 calc R U . . .
C20 C 0.1103(5) 0.1509(4) 1.0918(4) 0.1142(15) Uani 1 1 d . . . . .
H20A H 0.061278 0.159757 1.150131 0.171 Uiso 1 1 calc R U . . .
H20B H 0.042527 0.097925 1.040228 0.171 Uiso 1 1 calc R U . . .
H20C H 0.186005 0.114772 1.112481 0.171 Uiso 1 1 calc R U . . .
C21 C 0.3929(5) 0.4094(3) 0.8309(3) 0.0942(11) Uani 1 1 d . . . . .
H21A H 0.425256 0.493984 0.810125 0.141 Uiso 1 1 calc R U . . .
H21B H 0.475167 0.380611 0.849486 0.141 Uiso 1 1 calc R U . . .
H21C H 0.332450 0.358105 0.775220 0.141 Uiso 1 1 calc R U . . .
C22 C 0.3395(7) 0.6745(5) 0.6279(3) 0.0571(16) Uani 0.786(16) 1 d . . P B 1
C23 C 0.2178(7) 0.6081(5) 0.5843(4) 0.0614(16) Uani 0.786(16) 1 d . . P B 1
C22' C 0.241(2) 0.6798(14) 0.6317(10) 0.051(6) Uani 0.214(16) 1 d . . P B 2
C23' C 0.303(2) 0.6064(16) 0.5873(12) 0.052(5) Uani 0.214(16) 1 d . . P B 2
C24 C 0.2014(3) 0.4830(2) 0.5351(2) 0.0632(7) Uani 1 1 d . . . . .
C25 C 0.1081(3) 0.3811(3) 0.5770(2) 0.0609(7) Uani 1 1 d . . . . .
C26 C 0.0856(3) 0.2641(2) 0.5344(2) 0.0602(7) Uani 1 1 d . . . . .
H26A H 0.024877 0.196186 0.564055 0.072 Uiso 1 1 calc R U . . .
C27 C 0.1498(3) 0.2438(2) 0.4495(2) 0.0559(6) Uani 1 1 d . . . . .
C28 C 0.2387(3) 0.3457(2) 0.4071(2) 0.0593(7) Uani 1 1 d . . . . .
H28A H 0.280614 0.333916 0.348630 0.071 Uiso 1 1 calc R U . . .
C29 C 0.2685(3) 0.4657(2) 0.4481(2) 0.0611(7) Uani 1 1 d . . . . .
C30 C 0.0315(4) 0.3954(3) 0.6700(3) 0.0909(11) Uani 1 1 d . . . . .
H30A H 0.057616 0.481749 0.690760 0.136 Uiso 1 1 calc R U . . .
H30B H -0.071406 0.364358 0.652469 0.136 Uiso 1 1 calc R U . . .
H30C H 0.059840 0.349212 0.725299 0.136 Uiso 1 1 calc R U . . .
C31 C 0.1238(4) 0.1141(3) 0.4063(3) 0.0787(9) Uani 1 1 d . . . . .
H31A H 0.059011 0.055710 0.445961 0.118 Uiso 1 1 calc R U . . .
H31B H 0.081678 0.108392 0.336318 0.118 Uiso 1 1 calc R U . . .
H31C H 0.214119 0.095430 0.409060 0.118 Uiso 1 1 calc R U . . .
C32 C 0.3691(4) 0.5724(3) 0.3977(3) 0.0896(11) Uani 1 1 d . . . . .
H32A H 0.378880 0.648712 0.434628 0.134 Uiso 1 1 calc R U . . .
H32B H 0.462319 0.559391 0.398401 0.134 Uiso 1 1 calc R U . . .
H32C H 0.330125 0.576972 0.328120 0.134 Uiso 1 1 calc R U . . .
B3 B 0.2303(4) 0.8470(4) 0.7331(3) 0.0821(11) Uani 1 1 d . . . . .
H3 H 0.115104 0.792591 0.724824 0.099 Uiso 1 1 calc R U . . .
B4 B 0.3168(4) 0.9330(3) 0.8473(3) 0.0771(10) Uani 1 1 d . . . . .
H4 H 0.258195 0.936998 0.914191 0.093 Uiso 1 1 calc R U . . .
B5 B 0.4981(4) 0.9289(3) 0.8610(3) 0.0658(8) Uani 1 1 d . . . . .
H5 H 0.557987 0.929812 0.936917 0.079 Uiso 1 1 calc R U . . .
B6 B 0.5219(4) 0.8412(3) 0.7567(3) 0.0722(9) Uani 1 1 d . . . . .
H6 H 0.595399 0.783349 0.764486 0.087 Uiso 1 1 calc R U . . .
B7 B 0.3138(5) 0.9220(3) 0.6298(3) 0.0804(11) Uani 1 1 d . . . . .
H7 H 0.252524 0.918446 0.554061 0.096 Uiso 1 1 calc R U . . .
B8 B 0.2890(5) 1.0094(4) 0.7345(4) 0.0895(12) Uani 1 1 d . . . . .
H8 H 0.212141 1.064118 0.727579 0.107 Uiso 1 1 calc R U . . .
B9 B 0.4565(4) 1.0608(3) 0.8126(3) 0.0721(9) Uani 1 1 d . . . . .
H9 H 0.490374 1.149893 0.856636 0.087 Uiso 1 1 calc R U . . .
B10 B 0.5841(4) 1.0041(3) 0.7569(3) 0.0759(10) Uani 1 1 d . . . . .
H10 H 0.700338 1.055238 0.764203 0.091 Uiso 1 1 calc R U . . .
B11 B 0.4956(5) 0.9188(3) 0.6430(3) 0.0775(10) Uani 1 1 d . . . . .
H11 H 0.553420 0.914060 0.575886 0.093 Uiso 1 1 calc R U . . .
B12 B 0.4525(5) 1.0552(3) 0.6784(3) 0.0848(12) Uani 1 1 d . . . . .
H12 H 0.482658 1.140578 0.634576 0.102 Uiso 1 1 calc R U . . .
H22A H 0.125100 0.635700 0.588800 0.050 Uiso 1 1 d . . . . .
H23A H 0.429800 0.639800 0.614200 0.050 Uiso 1 1 d . . . . .
H11A H 0.474500 0.659000 0.923100 0.050 Uiso 1 1 d . . . . .
H12A H 0.175800 0.648500 0.863300 0.050 Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C11 C1 B4 115.7(4) . . ?
C11' C1 B4 136.2(5) . . ?
C11 C1 B5 128.0(3) . . ?
C11' C1 B5 105.6(8) . . ?
B4 C1 B5 63.0(2) . . ?
C11 C1 C2 117.4(3) . . ?
C11' C1 C2 112.4(5) . . ?
B4 C1 C2 111.1(2) . . ?
B5 C1 C2 109.1(2) . . ?
C11 C1 B3 107.9(4) . . ?
C11' C1 B3 139.8(9) . . ?
B4 C1 B3 62.9(2) . . ?
B5 C1 B3 113.9(2) . . ?
C2 C1 B3 61.4(2) . . ?
C11 C1 B6 126.5(4) . . ?
C11' C1 B6 92.4(10) . . ?
B4 C1 B6 113.6(2) . . ?
B5 C1 B6 61.9(2) . . ?
C2 C1 B6 59.14(19) . . ?
B3 C1 B6 112.1(2) . . ?
C22 C2 B11 116.9(3) . . ?
C22' C2 B11 139.0(5) . . ?
C22 C2 B6 110.4(3) . . ?
C22' C2 B6 141.1(8) . . ?
B11 C2 B6 63.4(2) . . ?
C22 C2 C1 118.3(2) . . ?
C22' C2 C1 109.8(5) . . ?
B11 C2 C1 111.1(2) . . ?
B6 C2 C1 61.14(19) . . ?
C22 C2 B7 126.4(3) . . ?
C22' C2 B7 104.5(7) . . ?
B11 C2 B7 63.3(2) . . ?
B6 C2 B7 114.3(2) . . ?
C1 C2 B7 108.5(2) . . ?
C22 C2 B3 124.7(3) . . ?
C22' C2 B3 88.9(8) . . ?
B11 C2 B3 113.0(2) . . ?
B6 C2 B3 112.1(2) . . ?
C1 C2 B3 59.5(2) . . ?
B7 C2 B3 60.7(2) . . ?
C12 C11 C1 121.4(7) . . ?
C12 C11 H12A 112.0 . . ?
C1 C11 H12A 125.8 . . ?
C11 C12 C13 120.7(8) . . ?
C11 C12 H11A 122.0 . . ?
C13 C12 H11A 116.3 . . ?
C12' C11' C1 115(2) . . ?
C12' C11' H11A 91.2 . . ?
C1 C11' H11A 140.5 . . ?
C11' C12' C13 122(2) . . ?
C11' C12' H12A 101.5 . . ?
C13 C12' H12A 129.7 . . ?
C18 C13 C14 119.8(3) . . ?
C18 C13 C12' 127.3(5) . . ?
C14 C13 C12' 108.4(7) . . ?
C18 C13 C12 116.3(4) . . ?
C14 C13 C12 123.7(4) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C19 120.4(3) . . ?
C13 C14 C19 121.6(3) . . ?
C16 C15 C14 123.1(3) . . ?
C16 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C20 120.9(4) . . ?
C15 C16 C20 121.7(3) . . ?
C16 C17 C18 122.5(3) . . ?
C16 C17 H17A 118.8 . . ?
C18 C17 H17A 118.8 . . ?
C17 C18 C13 119.1(3) . . ?
C17 C18 C21 119.5(3) . . ?
C13 C18 C21 121.4(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C2 124.0(6) . . ?
C23 C22 H23A 113.7 . . ?
C2 C22 H23A 121.7 . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H22A 120.0 . . ?
C24 C23 H22A 118.6 . . ?
C23' C22' C2 109(2) . . ?
C23' C22' H22A 96.2 . . ?
C2 C22' H22A 149.0 . . ?
C22' C23' C24 117(2) . . ?
C22' C23' H23A 109.1 . . ?
C24 C23' H23A 132.2 . . ?
C25 C24 C29 119.6(2) . . ?
C25 C24 C23 116.2(3) . . ?
C29 C24 C23 124.1(3) . . ?
C25 C24 C23' 130.4(6) . . ?
C29 C24 C23' 104.3(8) . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 C30 119.1(3) . . ?
C24 C25 C30 121.5(3) . . ?
C25 C26 C27 122.5(3) . . ?
C25 C26 H26A 118.7 . . ?
C27 C26 H26A 118.7 . . ?
C28 C27 C26 117.6(2) . . ?
C28 C27 C31 121.7(3) . . ?
C26 C27 C31 120.8(3) . . ?
C27 C28 C29 122.6(2) . . ?
C27 C28 H28A 118.7 . . ?
C29 C28 H28A 118.7 . . ?
C28 C29 C24 118.3(2) . . ?
C28 C29 C32 119.3(3) . . ?
C24 C29 C32 122.4(3) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 B3 C2 59.05(19) . . ?
C1 B3 B7 106.5(3) . . ?
C2 B3 B7 58.7(2) . . ?
C1 B3 B8 105.2(2) . . ?
C2 B3 B8 105.6(3) . . ?
B7 B3 B8 60.7(2) . . ?
C1 B3 B4 58.2(2) . . ?
C2 B3 B4 105.6(3) . . ?
B7 B3 B4 108.5(3) . . ?
B8 B3 B4 59.7(2) . . ?
C1 B3 H3 123.6 . . ?
C2 B3 H3 123.6 . . ?
B7 B3 H3 121.4 . . ?
B8 B3 H3 122.8 . . ?
B4 B3 H3 122.3 . . ?
C1 B4 B8 105.5(3) . . ?
C1 B4 B9 105.1(3) . . ?
B8 B4 B9 60.6(2) . . ?
C1 B4 B3 59.0(2) . . ?
B8 B4 B3 59.4(2) . . ?
B9 B4 B3 107.5(3) . . ?
C1 B4 B5 58.59(19) . . ?
B8 B4 B5 108.3(3) . . ?
B9 B4 B5 59.7(2) . . ?
B3 B4 B5 107.2(3) . . ?
C1 B4 H4 124.2 . . ?
B8 B4 H4 121.9 . . ?
B9 B4 H4 122.3 . . ?
B3 B4 H4 122.1 . . ?
B5 B4 H4 121.8 . . ?
C1 B5 B9 105.0(2) . . ?
C1 B5 B6 59.79(19) . . ?
B9 B5 B6 108.0(2) . . ?
C1 B5 B10 106.1(2) . . ?
B9 B5 B10 60.5(2) . . ?
B6 B5 B10 59.8(2) . . ?
C1 B5 B4 58.40(19) . . ?
B9 B5 B4 59.8(2) . . ?
B6 B5 B4 108.2(2) . . ?
B10 B5 B4 108.4(3) . . ?
C1 B5 H5 124.0 . . ?
B9 B5 H5 122.4 . . ?
B6 B5 H5 121.3 . . ?
B10 B5 H5 121.7 . . ?
B4 B5 H5 121.7 . . ?
C2 B6 C1 59.72(19) . . ?
C2 B6 B10 105.6(2) . . ?
C1 B6 B10 105.2(2) . . ?
C2 B6 B5 106.7(2) . . ?
C1 B6 B5 58.31(18) . . ?
B10 B6 B5 60.1(2) . . ?
C2 B6 B11 57.9(2) . . ?
C1 B6 B11 105.6(3) . . ?
B10 B6 B11 60.4(2) . . ?
B5 B6 B11 108.3(2) . . ?
C2 B6 H6 123.2 . . ?
C1 B6 H6 123.7 . . ?
B10 B6 H6 122.7 . . ?
B5 B6 H6 121.7 . . ?
B11 B6 H6 122.2 . . ?
C2 B7 B3 60.6(2) . . ?
C2 B7 B12 105.0(3) . . ?
B3 B7 B12 107.8(3) . . ?
C2 B7 B8 106.4(3) . . ?
B3 B7 B8 59.8(2) . . ?
B12 B7 B8 59.9(2) . . ?
C2 B7 B11 57.4(2) . . ?
B3 B7 B11 108.2(3) . . ?
B12 B7 B11 60.6(2) . . ?
B8 B7 B11 108.4(3) . . ?
C2 B7 H7 124.0 . . ?
B3 B7 H7 121.1 . . ?
B12 B7 H7 122.4 . . ?
B8 B7 H7 121.9 . . ?
B11 B7 H7 121.7 . . ?
B3 B8 B4 60.9(2) . . ?
B3 B8 B12 107.7(3) . . ?
B4 B8 B12 108.1(3) . . ?
B3 B8 B7 59.5(2) . . ?
B4 B8 B7 108.4(3) . . ?
B12 B8 B7 60.0(2) . . ?
B3 B8 B9 108.0(3) . . ?
B4 B8 B9 59.9(2) . . ?
B12 B8 B9 59.7(2) . . ?
B7 B8 B9 107.5(3) . . ?
B3 B8 H8 121.7 . . ?
B4 B8 H8 121.2 . . ?
B12 B8 H8 121.9 . . ?
B7 B8 H8 121.9 . . ?
B9 B8 H8 122.1 . . ?
B12 B9 B5 108.6(2) . . ?
B12 B9 B4 107.8(2) . . ?
B5 B9 B4 60.5(2) . . ?
B12 B9 B10 61.1(2) . . ?
B5 B9 B10 59.8(2) . . ?
B4 B9 B10 108.5(2) . . ?
B12 B9 B8 59.7(3) . . ?
B5 B9 B8 107.9(2) . . ?
B4 B9 B8 59.5(2) . . ?
B10 B9 B8 108.5(3) . . ?
B12 B9 H9 121.4 . . ?
B5 B9 H9 121.6 . . ?
B4 B9 H9 121.8 . . ?
B10 B9 H9 121.1 . . ?
B8 B9 H9 122.0 . . ?
B6 B10 B5 60.06(19) . . ?
B6 B10 B11 60.1(2) . . ?
B5 B10 B11 108.1(2) . . ?
B6 B10 B9 107.6(3) . . ?
B5 B10 B9 59.7(2) . . ?
B11 B10 B9 107.5(3) . . ?
B6 B10 B12 107.5(3) . . ?
B5 B10 B12 106.9(3) . . ?
B11 B10 B12 60.0(2) . . ?
B9 B10 B12 59.1(2) . . ?
B6 B10 H10 121.7 . . ?
B5 B10 H10 122.0 . . ?
B11 B10 H10 121.6 . . ?
B9 B10 H10 122.3 . . ?
B12 B10 H10 122.5 . . ?
C2 B11 B6 58.8(2) . . ?
C2 B11 B10 105.6(2) . . ?
B6 B11 B10 59.5(2) . . ?
C2 B11 B7 59.3(2) . . ?
B6 B11 B7 107.4(3) . . ?
B10 B11 B7 108.0(3) . . ?
C2 B11 B12 105.4(3) . . ?
B6 B11 B12 107.5(3) . . ?
B10 B11 B12 60.6(2) . . ?
B7 B11 B12 59.4(2) . . ?
C2 B11 H11 123.9 . . ?
B6 B11 H11 122.2 . . ?
B10 B11 H11 122.0 . . ?
B7 B11 H11 121.8 . . ?
B12 B11 H11 122.3 . . ?
B8 B12 B9 60.6(2) . . ?
B8 B12 B7 60.2(2) . . ?
B9 B12 B7 108.4(3) . . ?
B8 B12 B11 108.2(3) . . ?
B9 B12 B11 107.6(3) . . ?
B7 B12 B11 60.0(2) . . ?
B8 B12 B10 108.3(3) . . ?
B9 B12 B10 59.9(2) . . ?
B7 B12 B10 107.6(2) . . ?
B11 B12 B10 59.4(2) . . ?
B8 B12 H12 121.2 . . ?
B9 B12 H12 121.5 . . ?
B7 B12 H12 121.7 . . ?
B11 B12 H12 122.0 . . ?
B10 B12 H12 122.1 . . ?
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
C1 C11 1.507(7) . ?
C1 C11' 1.574(16) . ?
C1 B4 1.692(5) . ?
C1 B5 1.695(4) . ?
C1 C2 1.698(4) . ?
C1 B3 1.706(5) . ?
C1 B6 1.722(5) . ?
C2 C22 1.513(6) . ?
C2 C22' 1.594(17) . ?
C2 B11 1.671(5) . ?
C2 B6 1.688(5) . ?
C2 B7 1.705(5) . ?
C2 B3 1.739(5) . ?
C11 C12 1.264(15) . ?
C11 H12A 1.0520 . ?
C12 C13 1.528(7) . ?
C12 H11A 1.0557 . ?
C11' C12' 1.29(4) . ?
C11' H11A 1.2304 . ?
C12' C13 1.490(16) . ?
C12' H12A 1.2383 . ?
C13 C18 1.398(4) . ?
C13 C14 1.407(4) . ?
C14 C15 1.383(4) . ?
C14 C19 1.511(5) . ?
C15 C16 1.383(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.374(4) . ?
C16 C20 1.500(5) . ?
C17 C18 1.382(4) . ?
C17 H17A 0.9300 . ?
C18 C21 1.509(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.273(11) . ?
C22 H23A 1.0925 . ?
C23 C24 1.505(6) . ?
C23 H22A 1.0451 . ?
C22' C23' 1.32(4) . ?
C22' H22A 1.1728 . ?
C23' C24 1.556(19) . ?
C23' H23A 1.1895 . ?
C24 C25 1.388(4) . ?
C24 C29 1.410(4) . ?
C25 C26 1.377(4) . ?
C25 C30 1.523(4) . ?
C26 C27 1.380(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.373(4) . ?
C27 C31 1.505(4) . ?
C28 C29 1.389(4) . ?
C28 H28A 0.9300 . ?
C29 C32 1.508(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
B3 B7 1.740(6) . ?
B3 B8 1.746(5) . ?
B3 B4 1.772(5) . ?
B3 H3 1.1000 . ?
B4 B8 1.751(6) . ?
B4 B9 1.758(5) . ?
B4 B5 1.770(5) . ?
B4 H4 1.1000 . ?
B5 B9 1.757(5) . ?
B5 B6 1.758(4) . ?
B5 B10 1.759(5) . ?
B5 H5 1.1000 . ?
B6 B10 1.753(5) . ?
B6 B11 1.765(5) . ?
B6 H6 1.1000 . ?
B7 B12 1.759(5) . ?
B7 B8 1.762(6) . ?
B7 B11 1.771(6) . ?
B7 H7 1.1000 . ?
B8 B12 1.757(7) . ?
B8 B9 1.772(5) . ?
B8 H8 1.1000 . ?
B9 B12 1.756(6) . ?
B9 B10 1.770(5) . ?
B9 H9 1.1000 . ?
B10 B11 1.770(5) . ?
B10 B12 1.792(6) . ?
B10 H10 1.1000 . ?
B11 B12 1.781(6) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
