#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:32:32 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709034.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_7709034
loop_
_publ_author_name
'Ni, Hangcheng'
'Lu, Zhenpin'
'Xie, Zuowei'
_publ_section_title
;
 Light-enabled alkenylation of iodocarboranes with unactivated alkenes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              104
_journal_page_last               110
_journal_paper_doi               10.1039/d1dt03726a
_journal_volume                  51
_journal_year                    2021
_chemical_formula_sum            'C11 H20 B10'
_chemical_formula_weight         260.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-11-03 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0570(11)
_cell_length_b                   7.8629(4)
_cell_length_c                   19.9257(12)
_cell_measurement_reflns_used    452
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3142.4(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37191
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.712
_diffrn_reflns_theta_min         4.409
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3771
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 1819 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1243P)²+0.6621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2060
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                4470
_reflns_number_total             5743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03726a2.cif
_cod_data_source_block           3Aa
_cod_depositor_comments
'Adding full bibliography for 7709034--7709037.cif.'
_cod_database_code               7709034
_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   0.869
_shelx_estimated_absorpt_t_max   0.931
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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
C1 C 0.4857(2) 0.9080(6) 0.1443(3) 0.0473(12) Uani 1 1 d . . . . .
C2 C 0.5494(2) 0.8657(6) 0.1959(3) 0.0455(12) Uani 1 1 d . . . . .
C11 C 0.4804(3) 1.0858(6) 0.1142(4) 0.0723(18) Uani 1 1 d . . . . .
H11A H 0.4418 1.0918 0.0858 0.108 Uiso 1 1 calc R U . . .
H11B H 0.4764 1.1678 0.1497 0.108 Uiso 1 1 calc R U . . .
H11C H 0.5196 1.1096 0.0883 0.108 Uiso 1 1 calc R U . . .
C12 C 0.5960(2) 1.0070(6) 0.2116(3) 0.0495(13) Uani 1 1 d . . . . .
H12A H 0.5783 1.1162 0.2136 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6593(2) 0.9905(6) 0.2227(3) 0.0470(11) Uani 1 1 d . . . . .
H13A H 0.6764 0.8809 0.2191 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7073(2) 1.1240(7) 0.2403(3) 0.0442(11) Uani 1 1 d . . . . .
C15 C 0.6897(2) 1.2935(8) 0.2447(3) 0.0522(13) Uani 1 1 d . . . . .
H15A H 0.6458 1.3256 0.2368 0.063 Uiso 1 1 calc R U . . .
C16 C 0.7364(3) 1.4155(7) 0.2606(3) 0.0583(16) Uani 1 1 d . . . . .
H16A H 0.7242 1.5295 0.2623 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8021(3) 1.3677(8) 0.2741(3) 0.0581(15) Uani 1 1 d . . . . .
H17A H 0.8336 1.4496 0.2856 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8200(2) 1.2015(9) 0.2703(3) 0.0575(15) Uani 1 1 d . . . . .
H18A H 0.8636 1.1694 0.2798 0.069 Uiso 1 1 calc R U . . .
C19 C 0.7734(2) 1.0794(7) 0.2525(3) 0.0528(13) Uani 1 1 d . . . . .
H19A H 0.7864 0.9664 0.2486 0.063 Uiso 1 1 calc R U . . .
C21 C 0.7414(2) 0.5996(6) 0.5208(3) 0.0484(12) Uani 1 1 d . . . . .
C22 C 0.8040(2) 0.6367(7) 0.4669(3) 0.0447(12) Uani 1 1 d . . . . .
C31 C 0.7375(3) 0.4286(7) 0.5542(4) 0.0737(19) Uani 1 1 d . . . . .
H31A H 0.6995 0.4255 0.5835 0.111 Uiso 1 1 calc R U . . .
H31B H 0.7332 0.3416 0.5207 0.111 Uiso 1 1 calc R U . . .
H31C H 0.7773 0.4094 0.5799 0.111 Uiso 1 1 calc R U . . .
C32 C 0.8512(2) 0.4957(6) 0.4521(3) 0.0540(13) Uani 1 1 d . . . . .
H32A H 0.8343 0.3856 0.4525 0.065 Uiso 1 1 calc R U . . .
C33 C 0.9140(2) 0.5140(7) 0.4386(3) 0.0585(15) Uani 1 1 d . . . . .
H33A H 0.9307 0.6242 0.4409 0.070 Uiso 1 1 calc R U . . .
C34 C 0.9621(2) 0.3795(7) 0.4202(3) 0.0492(13) Uani 1 1 d . . . . .
C35 C 0.9460(2) 0.2097(8) 0.4186(4) 0.0580(15) Uani 1 1 d . . . . .
H35A H 0.9027 0.1760 0.4287 0.070 Uiso 1 1 calc R U . . .
C36 C 0.9927(3) 0.0890(8) 0.4022(4) 0.0693(19) Uani 1 1 d . . . . .
H36A H 0.9803 -0.0248 0.3997 0.083 Uiso 1 1 calc R U . . .
C37 C 1.0576(3) 0.1345(9) 0.3896(3) 0.0607(16) Uani 1 1 d . . . . .
H37A H 1.0895 0.0524 0.3797 0.073 Uiso 1 1 calc R U . . .
C38 C 1.0744(2) 0.3022(9) 0.3917(3) 0.0575(15) Uani 1 1 d . . . . .
H38A H 1.1182 0.3342 0.3831 0.069 Uiso 1 1 calc R U . . .
C39 C 1.0280(2) 0.4252(7) 0.4064(3) 0.0550(13) Uani 1 1 d . . . . .
H39A H 1.0405 0.5391 0.4071 0.066 Uiso 1 1 calc R U . . .
B3 B 0.5486(3) 0.7809(8) 0.1157(4) 0.0503(16) Uani 1 1 d . . . . .
H3 H 0.5833 0.8176 0.0755 0.060 Uiso 1 1 calc R U . . .
B4 B 0.4651(3) 0.7330(7) 0.0988(5) 0.0500(15) Uani 1 1 d . . . . .
H4 H 0.4453 0.7378 0.0474 0.060 Uiso 1 1 calc R U . . .
B5 B 0.4163(3) 0.7970(9) 0.1693(4) 0.0543(16) Uani 1 1 d . . . . .
H5 H 0.3648 0.8433 0.1638 0.065 Uiso 1 1 calc R U . . .
B6 B 0.4708(3) 0.8859(8) 0.2292(3) 0.0512(15) Uani 1 1 d . . . . .
H6 H 0.4556 0.9909 0.2623 0.061 Uiso 1 1 calc R U . . .
B7 B 0.5740(3) 0.6616(7) 0.1867(4) 0.0512(16) Uani 1 1 d . . . . .
H7 H 0.6259 0.6197 0.1930 0.061 Uiso 1 1 calc R U . . .
B8 B 0.5201(3) 0.5707(7) 0.1263(4) 0.0523(16) Uani 1 1 d . . . . .
H8 H 0.5366 0.4673 0.0929 0.063 Uiso 1 1 calc R U . . .
B9 B 0.4377(3) 0.5793(8) 0.1580(3) 0.0503(14) Uani 1 1 d . . . . .
H9 H 0.4002 0.4826 0.1452 0.060 Uiso 1 1 calc R U . . .
B10 B 0.4409(3) 0.6759(8) 0.2394(4) 0.0538(15) Uani 1 1 d . . . . .
H10 H 0.4057 0.6419 0.2796 0.065 Uiso 1 1 calc R U . . .
B11 B 0.5256(3) 0.7251(8) 0.2556(4) 0.0520(17) Uani 1 1 d . . . . .
H11 H 0.5459 0.7235 0.3069 0.062 Uiso 1 1 calc R U . . .
B12 B 0.5054(3) 0.5344(7) 0.2118(4) 0.0518(15) Uani 1 1 d . . . . .
H12 H 0.5121 0.4075 0.2341 0.062 Uiso 1 1 calc R U . . .
B23 B 0.8056(3) 0.7318(8) 0.5454(4) 0.0536(18) Uani 1 1 d . . . . .
H23 H 0.8423 0.7004 0.5845 0.064 Uiso 1 1 calc R U . . .
B24 B 0.7215(3) 0.7783(8) 0.5643(5) 0.0569(17) Uani 1 1 d . . . . .
H24 H 0.7028 0.7780 0.6162 0.068 Uiso 1 1 calc R U . . .
B25 B 0.6721(3) 0.7069(10) 0.4973(4) 0.0560(16) Uani 1 1 d . . . . .
H25 H 0.6210 0.6607 0.5056 0.067 Uiso 1 1 calc R U . . .
B26 B 0.7250(3) 0.6131(8) 0.4369(3) 0.0509(15) Uani 1 1 d . . . . .
H26 H 0.7090 0.5044 0.4061 0.061 Uiso 1 1 calc R U . . .
B27 B 0.8278(3) 0.8450(7) 0.4728(4) 0.0562(17) Uani 1 1 d . . . . .
H27 H 0.8792 0.8896 0.4649 0.067 Uiso 1 1 calc R U . . .
B28 B 0.7753(3) 0.9375(8) 0.5339(4) 0.0597(17) Uani 1 1 d . . . . .
H28 H 0.7918 1.0431 0.5661 0.072 Uiso 1 1 calc R U . . .
B29 B 0.6929(3) 0.9239(8) 0.5031(4) 0.0547(15) Uani 1 1 d . . . . .
H29 H 0.6554 1.0217 0.5149 0.066 Uiso 1 1 calc R U . . .
B30 B 0.6947(3) 0.8202(10) 0.4247(4) 0.0607(18) Uani 1 1 d . . . . .
H30 H 0.6581 0.8493 0.3853 0.073 Uiso 1 1 calc R U . . .
B31 B 0.7786(3) 0.7714(9) 0.4043(4) 0.0537(17) Uani 1 1 d . . . . .
H31 H 0.7974 0.7675 0.3525 0.064 Uiso 1 1 calc R U . . .
B32 B 0.7586(3) 0.9654(8) 0.4460(4) 0.0573(16) Uani 1 1 d . . . . .
H32 H 0.7641 1.0890 0.4207 0.069 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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 C2 118.5(4) . . ?
C11 C1 B4 121.1(5) . . ?
C2 C1 B4 110.6(4) . . ?
C11 C1 B3 117.2(5) . . ?
C2 C1 B3 61.6(3) . . ?
B4 C1 B3 61.8(4) . . ?
C11 C1 B5 121.6(4) . . ?
C2 C1 B5 109.8(4) . . ?
B4 C1 B5 63.0(4) . . ?
B3 C1 B5 113.5(4) . . ?
C11 C1 B6 117.7(5) . . ?
C2 C1 B6 60.6(3) . . ?
B4 C1 B6 113.5(5) . . ?
B3 C1 B6 113.3(4) . . ?
B5 C1 B6 61.6(4) . . ?
C12 C2 C1 117.5(4) . . ?
C12 C2 B7 123.3(4) . . ?
C1 C2 B7 110.2(4) . . ?
C12 C2 B11 121.2(5) . . ?
C1 C2 B11 110.3(4) . . ?
B7 C2 B11 62.5(4) . . ?
C12 C2 B6 115.3(4) . . ?
C1 C2 B6 61.3(3) . . ?
B7 C2 B6 113.5(4) . . ?
B11 C2 B6 62.0(4) . . ?
C12 C2 B3 119.2(4) . . ?
C1 C2 B3 60.1(3) . . ?
B7 C2 B3 62.4(4) . . ?
B11 C2 B3 113.3(4) . . ?
B6 C2 B3 112.6(4) . . ?
C13 C12 C2 125.3(4) . . ?
C12 C13 C14 127.7(5) . . ?
C15 C14 C19 118.4(4) . . ?
C15 C14 C13 122.5(4) . . ?
C19 C14 C13 119.1(5) . . ?
C16 C15 C14 120.8(5) . . ?
C15 C16 C17 119.9(5) . . ?
C18 C17 C16 119.8(5) . . ?
C17 C18 C19 120.2(5) . . ?
C18 C19 C14 120.8(5) . . ?
C31 C21 C22 118.6(4) . . ?
C31 C21 B25 121.7(5) . . ?
C22 C21 B25 110.6(4) . . ?
C31 C21 B24 120.1(5) . . ?
C22 C21 B24 111.0(4) . . ?
B25 C21 B24 62.3(4) . . ?
C31 C21 B26 118.7(5) . . ?
C22 C21 B26 60.5(3) . . ?
B25 C21 B26 62.6(4) . . ?
B24 C21 B26 113.7(5) . . ?
C31 C21 B23 116.9(5) . . ?
C22 C21 B23 61.2(4) . . ?
B25 C21 B23 113.0(4) . . ?
B24 C21 B23 62.1(4) . . ?
B26 C21 B23 112.6(4) . . ?
C32 C22 C21 118.2(4) . . ?
C32 C22 B26 116.1(4) . . ?
C21 C22 B26 60.6(3) . . ?
C32 C22 B27 123.4(4) . . ?
C21 C22 B27 109.4(4) . . ?
B26 C22 B27 112.8(4) . . ?
C32 C22 B31 120.4(5) . . ?
C21 C22 B31 110.5(4) . . ?
B26 C22 B31 62.3(4) . . ?
B27 C22 B31 62.7(4) . . ?
C32 C22 B23 119.3(5) . . ?
C21 C22 B23 60.8(3) . . ?
B26 C22 B23 112.4(4) . . ?
B27 C22 B23 61.3(4) . . ?
B31 C22 B23 113.3(5) . . ?
C33 C32 C22 125.2(5) . . ?
C32 C33 C34 127.3(5) . . ?
C35 C34 C39 117.9(5) . . ?
C35 C34 C33 123.2(5) . . ?
C39 C34 C33 118.8(5) . . ?
C34 C35 C36 121.1(5) . . ?
C37 C36 C35 120.7(6) . . ?
C38 C37 C36 118.8(5) . . ?
C37 C38 C39 121.4(5) . . ?
C38 C39 C34 120.1(5) . . ?
C1 B3 C2 58.2(3) . . ?
C1 B3 B4 58.9(4) . . ?
C2 B3 B4 105.6(5) . . ?
C1 B3 B8 105.6(4) . . ?
C2 B3 B8 104.7(5) . . ?
B4 B3 B8 60.7(3) . . ?
C1 B3 B7 104.8(5) . . ?
C2 B3 B7 57.6(4) . . ?
B4 B3 B7 108.3(5) . . ?
B8 B3 B7 60.1(4) . . ?
C1 B4 B3 59.4(3) . . ?
C1 B4 B8 105.5(5) . . ?
B3 B4 B8 60.0(4) . . ?
C1 B4 B9 105.8(6) . . ?
B3 B4 B9 108.4(5) . . ?
B8 B4 B9 59.9(4) . . ?
C1 B4 B5 59.0(4) . . ?
B3 B4 B5 108.3(5) . . ?
B8 B4 B5 107.6(6) . . ?
B9 B4 B5 59.9(4) . . ?
C1 B5 B10 106.2(4) . . ?
C1 B5 B6 59.5(3) . . ?
B10 B5 B6 60.2(4) . . ?
C1 B5 B9 104.9(4) . . ?
B10 B5 B9 60.8(4) . . ?
B6 B5 B9 108.5(4) . . ?
C1 B5 B4 58.0(3) . . ?
B10 B5 B4 108.5(4) . . ?
B6 B5 B4 107.7(4) . . ?
B9 B5 B4 59.8(3) . . ?
C2 B6 C1 58.1(3) . . ?
C2 B6 B11 58.3(3) . . ?
C1 B6 B11 105.0(5) . . ?
C2 B6 B5 105.7(4) . . ?
C1 B6 B5 58.9(4) . . ?
B11 B6 B5 107.8(5) . . ?
C2 B6 B10 105.7(4) . . ?
C1 B6 B10 105.4(4) . . ?
B11 B6 B10 60.4(3) . . ?
B5 B6 B10 59.8(4) . . ?
C2 B7 B11 58.9(3) . . ?
C2 B7 B8 106.2(4) . . ?
B11 B7 B8 108.1(4) . . ?
C2 B7 B12 106.2(4) . . ?
B11 B7 B12 60.7(4) . . ?
B8 B7 B12 59.3(4) . . ?
C2 B7 B3 60.0(3) . . ?
B11 B7 B3 108.4(4) . . ?
B8 B7 B3 59.7(4) . . ?
B12 B7 B3 107.5(4) . . ?
B12 B8 B3 108.9(5) . . ?
B12 B8 B7 60.4(4) . . ?
B3 B8 B7 60.3(4) . . ?
B12 B8 B9 60.1(4) . . ?
B3 B8 B9 108.0(4) . . ?
B7 B8 B9 108.1(5) . . ?
B12 B8 B4 108.2(5) . . ?
B3 B8 B4 59.3(3) . . ?
B7 B8 B4 107.4(4) . . ?
B9 B8 B4 60.2(4) . . ?
B12 B9 B8 59.4(4) . . ?
B12 B9 B4 107.5(4) . . ?
B8 B9 B4 60.0(4) . . ?
B12 B9 B5 107.6(4) . . ?
B8 B9 B5 107.9(4) . . ?
B4 B9 B5 60.3(4) . . ?
B12 B9 B10 60.6(4) . . ?
B8 B9 B10 107.9(4) . . ?
B4 B9 B10 107.6(4) . . ?
B5 B9 B10 59.1(4) . . ?
B5 B10 B6 60.0(4) . . ?
B5 B10 B11 107.2(5) . . ?
B6 B10 B11 59.5(3) . . ?
B5 B10 B9 60.1(4) . . ?
B6 B10 B9 107.7(5) . . ?
B11 B10 B9 106.9(5) . . ?
B5 B10 B12 107.1(5) . . ?
B6 B10 B12 107.4(4) . . ?
B11 B10 B12 59.9(3) . . ?
B9 B10 B12 59.0(4) . . ?
C2 B11 B7 58.7(4) . . ?
C2 B11 B6 59.7(3) . . ?
B7 B11 B6 108.4(6) . . ?
C2 B11 B10 106.5(5) . . ?
B7 B11 B10 109.0(5) . . ?
B6 B11 B10 60.1(3) . . ?
C2 B11 B12 105.6(5) . . ?
B7 B11 B12 60.2(4) . . ?
B6 B11 B12 108.4(5) . . ?
B10 B11 B12 60.6(4) . . ?
B8 B12 B9 60.5(4) . . ?
B8 B12 B7 60.2(4) . . ?
B9 B12 B7 108.2(4) . . ?
B8 B12 B11 107.5(4) . . ?
B9 B12 B11 107.7(4) . . ?
B7 B12 B11 59.1(4) . . ?
B8 B12 B10 108.6(4) . . ?
B9 B12 B10 60.4(4) . . ?
B7 B12 B10 107.2(4) . . ?
B11 B12 B10 59.5(3) . . ?
C21 B23 C22 58.0(3) . . ?
C21 B23 B28 105.2(4) . . ?
C22 B23 B28 106.0(5) . . ?
C21 B23 B27 105.1(5) . . ?
C22 B23 B27 58.7(4) . . ?
B28 B23 B27 60.7(4) . . ?
C21 B23 B24 58.2(4) . . ?
C22 B23 B24 105.3(5) . . ?
B28 B23 B24 60.2(4) . . ?
B27 B23 B24 108.3(5) . . ?
C21 B24 B25 58.7(4) . . ?
C21 B24 B28 105.6(5) . . ?
B25 B24 B28 108.2(6) . . ?
C21 B24 B23 59.7(3) . . ?
B25 B24 B23 108.1(6) . . ?
B28 B24 B23 59.2(4) . . ?
C21 B24 B29 105.1(6) . . ?
B25 B24 B29 59.9(4) . . ?
B28 B24 B29 60.1(4) . . ?
B23 B24 B29 107.3(5) . . ?
C21 B25 B24 59.0(4) . . ?
C21 B25 B30 105.5(4) . . ?
B24 B25 B30 108.5(5) . . ?
C21 B25 B29 105.7(4) . . ?
B24 B25 B29 60.4(4) . . ?
B30 B25 B29 60.2(4) . . ?
C21 B25 B26 59.1(3) . . ?
B24 B25 B26 108.2(4) . . ?
B30 B25 B26 59.7(4) . . ?
B29 B25 B26 107.9(5) . . ?
C22 B26 C21 58.9(3) . . ?
C22 B26 B30 105.6(4) . . ?
C21 B26 B30 105.1(4) . . ?
C22 B26 B25 105.9(4) . . ?
C21 B26 B25 58.3(4) . . ?
B30 B26 B25 59.9(4) . . ?
C22 B26 B31 59.1(3) . . ?
C21 B26 B31 106.6(5) . . ?
B30 B26 B31 60.4(4) . . ?
B25 B26 B31 108.8(5) . . ?
C22 B27 B23 60.0(3) . . ?
C22 B27 B32 105.9(4) . . ?
B23 B27 B32 108.8(4) . . ?
C22 B27 B28 106.0(4) . . ?
B23 B27 B28 59.3(4) . . ?
B32 B27 B28 61.2(4) . . ?
C22 B27 B31 58.8(3) . . ?
B23 B27 B31 109.0(4) . . ?
B32 B27 B31 60.4(4) . . ?
B28 B27 B31 109.4(5) . . ?
B23 B28 B24 60.6(4) . . ?
B23 B28 B29 108.4(5) . . ?
B24 B28 B29 60.2(4) . . ?
B23 B28 B27 60.0(4) . . ?
B24 B28 B27 108.0(4) . . ?
B29 B28 B27 107.1(5) . . ?
B23 B28 B32 107.8(5) . . ?
B24 B28 B32 107.9(5) . . ?
B29 B28 B32 59.6(4) . . ?
B27 B28 B32 59.3(4) . . ?
B25 B29 B30 59.9(4) . . ?
B25 B29 B28 107.7(4) . . ?
B30 B29 B28 108.4(4) . . ?
B25 B29 B24 59.7(4) . . ?
B30 B29 B24 107.7(5) . . ?
B28 B29 B24 59.7(4) . . ?
B25 B29 B32 108.2(4) . . ?
B30 B29 B32 60.0(4) . . ?
B28 B29 B32 61.0(4) . . ?
B24 B29 B32 108.7(4) . . ?
B26 B30 B25 60.3(4) . . ?
B26 B30 B29 108.3(5) . . ?
B25 B30 B29 60.0(4) . . ?
B26 B30 B32 108.4(4) . . ?
B25 B30 B32 108.5(5) . . ?
B29 B30 B32 60.3(4) . . ?
B26 B30 B31 60.2(3) . . ?
B25 B30 B31 108.9(5) . . ?
B29 B30 B31 108.9(5) . . ?
B32 B30 B31 60.5(4) . . ?
C22 B31 B26 58.6(4) . . ?
C22 B31 B30 104.4(5) . . ?
B26 B31 B30 59.4(4) . . ?
C22 B31 B27 58.5(4) . . ?
B26 B31 B27 106.6(5) . . ?
B30 B31 B27 106.3(5) . . ?
C22 B31 B32 104.9(6) . . ?
B26 B31 B32 107.1(5) . . ?
B30 B31 B32 59.6(4) . . ?
B27 B31 B32 59.4(4) . . ?
B27 B32 B30 107.2(5) . . ?
B27 B32 B29 107.0(5) . . ?
B30 B32 B29 59.8(4) . . ?
B27 B32 B31 60.2(4) . . ?
B30 B32 B31 59.9(4) . . ?
B29 B32 B31 108.0(5) . . ?
B27 B32 B28 59.5(4) . . ?
B30 B32 B28 106.9(5) . . ?
B29 B32 B28 59.3(4) . . ?
B31 B32 B28 107.9(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
C1 C11 1.524(7) . ?
C1 C2 1.674(7) . ?
C1 B4 1.699(8) . ?
C1 B3 1.708(8) . ?
C1 B5 1.717(8) . ?
C1 B6 1.728(9) . ?
C2 C12 1.485(6) . ?
C2 B7 1.689(8) . ?
C2 B11 1.693(9) . ?
C2 B6 1.717(7) . ?
C2 B3 1.733(9) . ?
C12 C13 1.296(7) . ?
C13 C14 1.467(6) . ?
C14 C15 1.381(7) . ?
C14 C19 1.392(7) . ?
C15 C16 1.378(7) . ?
C16 C17 1.397(8) . ?
C17 C18 1.357(8) . ?
C18 C19 1.386(7) . ?
C21 C31 1.502(7) . ?
C21 C22 1.678(7) . ?
C21 B25 1.693(8) . ?
C21 B24 1.698(9) . ?
C21 B26 1.708(9) . ?
C21 B23 1.726(8) . ?
C22 C32 1.487(7) . ?
C22 B26 1.705(7) . ?
C22 B27 1.709(8) . ?
C22 B31 1.714(9) . ?
C22 B23 1.733(10) . ?
C32 C33 1.296(7) . ?
C33 C34 1.478(7) . ?
C34 C35 1.373(7) . ?
C34 C39 1.398(7) . ?
C35 C36 1.374(8) . ?
C36 C37 1.373(8) . ?
C37 C38 1.362(9) . ?
C38 C39 1.373(7) . ?
B3 B4 1.749(9) . ?
B3 B8 1.762(8) . ?
B3 B7 1.773(10) . ?
B4 B8 1.773(9) . ?
B4 B9 1.776(10) . ?
B4 B5 1.785(12) . ?
B5 B10 1.761(10) . ?
B5 B6 1.764(9) . ?
B5 B9 1.779(9) . ?
B6 B11 1.756(9) . ?
B6 B10 1.769(9) . ?
B7 B11 1.754(11) . ?
B7 B8 1.769(9) . ?
B7 B12 1.772(8) . ?
B8 B12 1.753(10) . ?
B8 B9 1.771(8) . ?
B9 B12 1.765(9) . ?
B9 B10 1.791(9) . ?
B10 B11 1.774(8) . ?
B10 B12 1.794(9) . ?
B11 B12 1.782(9) . ?
B23 B28 1.743(9) . ?
B23 B27 1.756(11) . ?
B23 B24 1.766(9) . ?
B24 B25 1.755(12) . ?
B24 B28 1.760(10) . ?
B24 B29 1.768(10) . ?
B25 B30 1.759(11) . ?
B25 B29 1.760(10) . ?
B25 B26 1.766(9) . ?
B26 B30 1.755(9) . ?
B26 B31 1.769(9) . ?
B27 B32 1.764(9) . ?
B27 B28 1.767(10) . ?
B27 B31 1.780(11) . ?
B28 B29 1.767(10) . ?
B28 B32 1.798(11) . ?
B29 B30 1.764(10) . ?
B29 B32 1.773(9) . ?
B30 B32 1.767(10) . ?
B30 B31 1.773(9) . ?
B31 B32 1.783(10) . ?
