#------------------------------------------------------------------------------
#$Date: 2023-05-05 02:09:38 +0200 (Fri 05 de May de 2023) $
#$Revision: 283035 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/11/7131106.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_7131106
loop_
_publ_author_name
'Zhang, Huifang'
'Cheng, Ruofei'
'Qiu, Zaozao'
'Xie, Zuowei'
_publ_section_title
;
 Iridium-catalyzed regioselective B(3,6)-dialkenylation or
 B(4)-alkenylation of o-carboranes via B-H activation and
 1,2-carbon migration of alkynes.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              740
_journal_page_last               743
_journal_paper_doi               10.1039/d2cc05890a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C23 H29 B10 N'
_chemical_formula_sum            'C23 H29 B10 N'
_chemical_formula_weight         427.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-26 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.242(5)
_cell_angle_beta                 94.126(5)
_cell_angle_gamma                99.211(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1724(6)
_cell_length_b                   11.9352(10)
_cell_length_c                   13.5589(10)
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      55.08
_cell_measurement_theta_min      3.46
_cell_volume                     1229.31(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14612
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.185
_diffrn_reflns_theta_min         3.011
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0867 before and 0.0519 after correction. The Ratio of minimum to maximum transmission is 0.8586. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0823P)²+0.4784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3581
_reflns_number_total             4656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05890a2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7131104--7131106.cif.'
_cod_database_code               7131106
_shelx_shelxl_version_number     2016/6
_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_max   0.994
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C7, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
4.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B6(H6A), B7(H7A), B8(H8A), B9(H9A), B10(H10), B11(H11A),
 B12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
N1 N 0.7473(3) 0.1727(2) 0.45909(18) 0.0771(7) Uani 1 1 d . . . . .
C1 C 0.5152(2) 0.19718(18) 0.26201(14) 0.0422(5) Uani 1 1 d . . . . .
C2 C 0.4125(3) 0.0559(2) 0.20345(17) 0.0535(5) Uani 1 1 d . . . . .
C3 C 0.5054(4) -0.0464(2) 0.1949(2) 0.0745(8) Uani 1 1 d . . . . .
H3A H 0.592141 -0.042807 0.149089 0.112 Uiso 1 1 calc GR . . . .
H3B H 0.426786 -0.123295 0.165563 0.112 Uiso 1 1 calc GR . . . .
H3C H 0.557472 -0.039012 0.264651 0.112 Uiso 1 1 calc GR . . . .
C4 C 0.7014(3) 0.2172(2) 0.30098(17) 0.0529(5) Uani 1 1 d . . . . .
H4A H 0.740650 0.140892 0.270332 0.063 Uiso 1 1 calc R . . . .
H4B H 0.762748 0.277445 0.273888 0.063 Uiso 1 1 calc R . . . .
C5 C 0.7473(3) 0.25836(19) 0.41714(17) 0.0500(5) Uani 1 1 d . U . . .
C6 C 0.7933(4) 0.3789(3) 0.4708(3) 0.0972(11) Uani 1 1 d . U . . .
H6 H 0.791131 0.435203 0.434600 0.117 Uiso 1 1 calc R . . . .
C7 C 0.8409(6) 0.4173(5) 0.5734(4) 0.1429(18) Uani 1 1 d . U . . .
H7 H 0.880038 0.500407 0.610670 0.171 Uiso 1 1 calc R . . . .
C8 C 0.8321(6) 0.3348(7) 0.6236(3) 0.153(2) Uani 1 1 d . U . . .
H8 H 0.853640 0.359766 0.697858 0.184 Uiso 1 1 calc R . . . .
C9 C 0.7907(5) 0.2120(6) 0.5644(3) 0.1350(17) Uani 1 1 d . U . . .
H9 H 0.793078 0.154450 0.599322 0.162 Uiso 1 1 calc R . . . .
C10 C 0.5674(2) 0.40646(18) 0.19794(14) 0.0426(5) Uani 1 1 d . . . . .
C11 C 0.5805(3) 0.51394(19) 0.27246(15) 0.0478(5) Uani 1 1 d . . . . .
H11 H 0.515590 0.512009 0.327501 0.057 Uiso 1 1 calc R . . . .
C12 C 0.6762(3) 0.63394(19) 0.28495(16) 0.0484(5) Uani 1 1 d . . . . .
C13 C 0.6850(4) 0.7239(2) 0.3809(2) 0.0753(8) Uani 1 1 d . . . . .
H13 H 0.632525 0.704692 0.435362 0.090 Uiso 1 1 calc R . . . .
C14 C 0.7678(4) 0.8403(3) 0.3991(2) 0.0867(10) Uani 1 1 d . . . . .
H14 H 0.772711 0.899159 0.465889 0.104 Uiso 1 1 calc R . . . .
C15 C 0.8427(3) 0.8715(2) 0.3223(2) 0.0651(6) Uani 1 1 d . . . . .
H15 H 0.900057 0.951491 0.335054 0.078 Uiso 1 1 calc R . . . .
C16 C 0.8336(3) 0.7851(2) 0.22622(18) 0.0537(5) Uani 1 1 d . . . . .
H16 H 0.883808 0.806190 0.171809 0.064 Uiso 1 1 calc R . . . .
C17 C 0.7526(3) 0.6681(2) 0.20733(16) 0.0487(5) Uani 1 1 d . . . . .
H17 H 0.748791 0.610003 0.140311 0.058 Uiso 1 1 calc R . . . .
C18 C 0.6643(2) 0.38859(17) 0.10635(15) 0.0423(4) Uani 1 1 d . . . . .
C19 C 0.8320(3) 0.3814(2) 0.11630(18) 0.0543(6) Uani 1 1 d . . . . .
H19 H 0.887576 0.388925 0.182706 0.065 Uiso 1 1 calc R . . . .
C20 C 0.9192(3) 0.3634(2) 0.0309(2) 0.0629(6) Uani 1 1 d . . . . .
H20 H 1.033529 0.357285 0.038723 0.076 Uiso 1 1 calc R . . . .
C21 C 0.8414(3) 0.3543(2) -0.06506(19) 0.0620(6) Uani 1 1 d . . . . .
H21 H 0.902232 0.343034 -0.123390 0.074 Uiso 1 1 calc R . . . .
C22 C 0.6757(3) 0.3613(2) -0.07682(17) 0.0564(6) Uani 1 1 d . . . . .
H22 H 0.621907 0.355794 -0.143122 0.068 Uiso 1 1 calc R . . . .
C23 C 0.5869(3) 0.37666(19) 0.00838(15) 0.0479(5) Uani 1 1 d . . . . .
H23 H 0.471269 0.378993 -0.000648 0.057 Uiso 1 1 calc R . . . .
B3 B 0.3700(3) 0.1344(2) 0.32561(19) 0.0520(6) Uani 1 1 d . . . . .
H3 H 0.402014 0.112835 0.398479 0.062 Uiso 1 1 calc R . . . .
B4 B 0.3835(3) 0.2838(2) 0.32556(17) 0.0450(5) Uani 1 1 d . . . . .
H4 H 0.423854 0.361871 0.399644 0.054 Uiso 1 1 calc R . . . .
B5 B 0.4432(3) 0.2939(2) 0.20357(16) 0.0424(5) Uani 1 1 d . . . . .
B6 B 0.4638(3) 0.1455(2) 0.12884(17) 0.0462(5) Uani 1 1 d . . . . .
H6A H 0.558457 0.130517 0.072649 0.055 Uiso 1 1 calc R . . . .
B7 B 0.2672(3) 0.0485(3) 0.1039(2) 0.0591(7) Uani 1 1 d . . . . .
H7A H 0.229464 -0.030378 0.030168 0.071 Uiso 1 1 calc R . . . .
B8 B 0.2101(3) 0.0416(3) 0.2253(2) 0.0617(7) Uani 1 1 d . . . . .
H8A H 0.134673 -0.042083 0.232098 0.074 Uiso 1 1 calc R . . . .
B9 B 0.1864(3) 0.1874(3) 0.3021(2) 0.0563(7) Uani 1 1 d . . . . .
H9A H 0.094214 0.201807 0.359896 0.068 Uiso 1 1 calc R . . . .
B10 B 0.2303(3) 0.2838(2) 0.22646(19) 0.0533(6) Uani 1 1 d . . . . .
H10 H 0.166367 0.361844 0.234273 0.064 Uiso 1 1 calc R . . . .
B11 B 0.2810(3) 0.1976(2) 0.10345(19) 0.0531(6) Uani 1 1 d . . . . .
H11A H 0.251411 0.217901 0.029634 0.064 Uiso 1 1 calc R . . . .
B12 B 0.1222(3) 0.1333(3) 0.1646(2) 0.0616(7) Uani 1 1 d . . . . .
H12 H -0.013009 0.111486 0.131525 0.074 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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
C5 N1 C9 114.8(3) . . ?
C2 C1 B3 60.80(13) . . ?
C2 C1 B4 109.98(15) . . ?
C2 C1 B5 110.93(15) . . ?
C2 C1 B6 60.87(13) . . ?
C4 C1 C2 118.00(17) . . ?
C4 C1 B3 119.25(17) . . ?
C4 C1 B4 123.42(17) . . ?
C4 C1 B5 119.72(17) . . ?
C4 C1 B6 115.41(15) . . ?
B3 C1 B5 114.16(15) . . ?
B4 C1 B3 62.09(14) . . ?
B4 C1 B5 62.70(12) . . ?
B4 C1 B6 113.07(15) . . ?
B6 C1 B3 112.89(16) . . ?
B6 C1 B5 62.31(12) . . ?
C1 C2 B3 61.20(13) . . ?
C1 C2 B6 60.74(12) . . ?
C1 C2 B7 110.63(18) . . ?
C1 C2 B8 110.93(16) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 B3 117.5(2) . . ?
C3 C2 B6 117.63(18) . . ?
C3 C2 B7 120.6(2) . . ?
C3 C2 B8 120.6(2) . . ?
B6 C2 B3 113.13(17) . . ?
B7 C2 B3 113.87(17) . . ?
B7 C2 B6 62.23(15) . . ?
B8 C2 B3 62.38(14) . . ?
B8 C2 B6 113.71(19) . . ?
B8 C2 B7 62.69(16) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 108.3 . . ?
C1 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 C1 115.95(17) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
N1 C5 C4 115.8(2) . . ?
N1 C5 C6 125.0(3) . . ?
C6 C5 C4 119.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.3(5) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 122.3(4) . . ?
N1 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C18 122.58(19) . . ?
C11 C10 B5 119.93(17) . . ?
C18 C10 B5 117.48(16) . . ?
C10 C11 H11 113.9 . . ?
C10 C11 C12 132.19(19) . . ?
C12 C11 H11 113.9 . . ?
C13 C12 C11 117.62(19) . . ?
C13 C12 C17 116.4(2) . . ?
C17 C12 C11 125.89(19) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.7(2) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C10 121.47(18) . . ?
C23 C18 C10 120.41(17) . . ?
C23 C18 C19 118.11(18) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 121.0(2) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C1 B3 H3 124.2 . . ?
C1 B3 B4 58.32(12) . . ?
C1 B3 B8 104.93(17) . . ?
C1 B3 B9 105.05(18) . . ?
C2 B3 C1 58.00(12) . . ?
C2 B3 H3 124.4 . . ?
C2 B3 B4 104.77(17) . . ?
C2 B3 B8 58.06(13) . . ?
C2 B3 B9 104.90(18) . . ?
B4 B3 H3 122.4 . . ?
B8 B3 H3 122.2 . . ?
B8 B3 B4 107.8(2) . . ?
B9 B3 H3 122.7 . . ?
B9 B3 B4 60.00(15) . . ?
B9 B3 B8 60.36(16) . . ?
C1 B4 B3 59.60(13) . . ?
C1 B4 H4 123.8 . . ?
C1 B4 B5 59.67(12) . . ?
C1 B4 B9 105.96(17) . . ?
C1 B4 B10 105.49(15) . . ?
B3 B4 H4 120.9 . . ?
B3 B4 B5 109.63(16) . . ?
B3 B4 B10 108.27(17) . . ?
B5 B4 H4 120.5 . . ?
B9 B4 B3 59.90(15) . . ?
B9 B4 H4 121.8 . . ?
B9 B4 B5 109.18(16) . . ?
B9 B4 B10 60.37(15) . . ?
B10 B4 H4 122.4 . . ?
B10 B4 B5 59.99(13) . . ?
C1 B5 B4 57.64(12) . . ?
C1 B5 B6 58.04(12) . . ?
C1 B5 B10 103.46(17) . . ?
C1 B5 B11 103.75(17) . . ?
C10 B5 C1 119.95(16) . . ?
C10 B5 B4 121.65(16) . . ?
C10 B5 B6 120.35(16) . . ?
C10 B5 B10 127.90(18) . . ?
C10 B5 B11 126.58(18) . . ?
B6 B5 B4 105.53(17) . . ?
B6 B5 B11 59.00(13) . . ?
B10 B5 B4 59.39(13) . . ?
B10 B5 B6 106.10(17) . . ?
B10 B5 B11 59.88(13) . . ?
B11 B5 B4 106.73(17) . . ?
C1 B6 C2 58.39(13) . . ?
C1 B6 B5 59.65(12) . . ?
C1 B6 H6A 123.4 . . ?
C1 B6 B7 105.85(16) . . ?
C1 B6 B11 106.19(15) . . ?
C2 B6 B5 106.82(15) . . ?
C2 B6 H6A 123.6 . . ?
C2 B6 B7 58.59(15) . . ?
C2 B6 B11 105.65(17) . . ?
B5 B6 H6A 121.0 . . ?
B7 B6 B5 109.05(16) . . ?
B7 B6 H6A 121.9 . . ?
B11 B6 B5 60.56(13) . . ?
B11 B6 H6A 122.5 . . ?
B11 B6 B7 60.17(15) . . ?
C2 B7 B6 59.17(14) . . ?
C2 B7 H7A 124.3 . . ?
C2 B7 B8 58.36(15) . . ?
C2 B7 B11 105.79(18) . . ?
C2 B7 B12 105.18(17) . . ?
B6 B7 H7A 121.7 . . ?
B6 B7 B8 107.69(18) . . ?
B6 B7 B11 59.76(14) . . ?
B8 B7 H7A 121.6 . . ?
B8 B7 B11 108.80(19) . . ?
B11 B7 H7A 121.6 . . ?
B12 B7 B6 108.10(18) . . ?
B12 B7 H7A 122.0 . . ?
B12 B7 B8 60.08(17) . . ?
B12 B7 B11 60.84(16) . . ?
C2 B8 B3 59.57(14) . . ?
C2 B8 B7 58.95(14) . . ?
C2 B8 H8A 123.9 . . ?
C2 B8 B9 105.60(18) . . ?
C2 B8 B12 105.5(2) . . ?
B3 B8 H8A 121.2 . . ?
B3 B8 B9 59.77(15) . . ?
B7 B8 B3 108.55(18) . . ?
B7 B8 H8A 121.4 . . ?
B7 B8 B9 108.1(2) . . ?
B7 B8 B12 59.87(16) . . ?
B9 B8 H8A 122.2 . . ?
B12 B8 B3 108.3(2) . . ?
B12 B8 H8A 122.2 . . ?
B12 B8 B9 60.27(16) . . ?
B3 B9 B4 60.10(14) . . ?
B3 B9 B8 59.87(15) . . ?
B3 B9 H9A 121.6 . . ?
B3 B9 B10 108.05(17) . . ?
B3 B9 B12 107.85(17) . . ?
B4 B9 B8 107.51(17) . . ?
B4 B9 H9A 121.9 . . ?
B4 B9 B10 59.89(14) . . ?
B4 B9 B12 107.70(18) . . ?
B8 B9 H9A 122.2 . . ?
B8 B9 B10 107.40(18) . . ?
B8 B9 B12 59.62(16) . . ?
B10 B9 H9A 121.9 . . ?
B10 B9 B12 59.90(16) . . ?
B12 B9 H9A 121.9 . . ?
B4 B10 B5 60.62(12) . . ?
B4 B10 B9 59.74(14) . . ?
B4 B10 H10 122.0 . . ?
B4 B10 B11 108.00(16) . . ?
B4 B10 B12 107.7(2) . . ?
B5 B10 H10 120.7 . . ?
B5 B10 B11 60.27(13) . . ?
B9 B10 B5 109.17(17) . . ?
B9 B10 H10 121.4 . . ?
B9 B10 B11 108.45(19) . . ?
B11 B10 H10 121.6 . . ?
B12 B10 B5 109.07(17) . . ?
B12 B10 B9 60.05(16) . . ?
B12 B10 H10 121.5 . . ?
B12 B10 B11 60.34(15) . . ?
B5 B11 H11A 121.0 . . ?
B6 B11 B5 60.44(13) . . ?
B6 B11 B7 60.07(15) . . ?
B6 B11 B10 107.19(17) . . ?
B6 B11 H11A 122.0 . . ?
B6 B11 B12 107.3(2) . . ?
B7 B11 B5 108.88(18) . . ?
B7 B11 B10 107.24(19) . . ?
B7 B11 H11A 121.7 . . ?
B7 B11 B12 59.47(16) . . ?
B10 B11 B5 59.85(12) . . ?
B10 B11 H11A 122.4 . . ?
B10 B11 B12 59.68(15) . . ?
B12 B11 B5 108.20(17) . . ?
B12 B11 H11A 122.1 . . ?
B7 B12 B8 60.05(16) . . ?
B7 B12 B9 108.13(19) . . ?
B7 B12 B10 107.66(17) . . ?
B7 B12 B11 59.69(15) . . ?
B7 B12 H12 121.9 . . ?
B8 B12 B9 60.11(16) . . ?
B8 B12 B10 107.91(18) . . ?
B8 B12 B11 107.86(18) . . ?
B8 B12 H12 121.7 . . ?
B9 B12 B11 108.16(17) . . ?
B9 B12 H12 121.5 . . ?
B10 B12 B9 60.05(15) . . ?
B10 B12 B11 59.98(15) . . ?
B10 B12 H12 121.9 . . ?
B11 B12 H12 121.8 . . ?
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
N1 C5 1.317(3) . ?
N1 C9 1.356(4) . ?
C1 C2 1.670(3) . ?
C1 C4 1.530(3) . ?
C1 B3 1.726(3) . ?
C1 B4 1.703(3) . ?
C1 B5 1.740(3) . ?
C1 B6 1.711(3) . ?
C2 C3 1.518(3) . ?
C2 B3 1.719(3) . ?
C2 B6 1.713(3) . ?
C2 B7 1.703(4) . ?
C2 B8 1.692(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.495(3) . ?
C5 C6 1.369(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.327(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.358(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.344(3) . ?
C10 C18 1.498(3) . ?
C10 B5 1.575(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.470(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.395(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 C23 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
B3 H3 1.1200 . ?
B3 B4 1.769(4) . ?
B3 B8 1.767(4) . ?
B3 B9 1.765(4) . ?
B4 H4 1.1200 . ?
B4 B5 1.792(3) . ?
B4 B9 1.767(3) . ?
B4 B10 1.769(3) . ?
B5 B6 1.786(3) . ?
B5 B10 1.780(3) . ?
B5 B11 1.788(3) . ?
B6 H6A 1.1200 . ?
B6 B7 1.765(4) . ?
B6 B11 1.760(3) . ?
B7 H7A 1.1200 . ?
B7 B8 1.766(4) . ?
B7 B11 1.767(4) . ?
B7 B12 1.763(4) . ?
B8 H8A 1.1200 . ?
B8 B9 1.776(4) . ?
B8 B12 1.767(5) . ?
B9 H9A 1.1200 . ?
B9 B10 1.778(4) . ?
B9 B12 1.778(4) . ?
B10 H10 1.1200 . ?
B10 B11 1.781(3) . ?
B10 B12 1.776(4) . ?
B11 H11A 1.1200 . ?
B11 B12 1.787(4) . ?
B12 H12 1.1200 . ?
