# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2400878'
loop_
_audit_author_name
_audit_author_address
'wenjing guo'
;Nanchang university
China
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H16 B10'
_chemical_formula_sum            'C5 H16 B10'
_chemical_formula_weight         184.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   9.807(3)
_cell_length_b                   9.951(4)
_cell_length_c                   12.038(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1174.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    716
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.53
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.045
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6011
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0625 before and 0.0329 after correction.
The Ratio of minimum to maximum transmission is 0.8062.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3170
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.193
_diffrn_reflns_theta_min         3.372
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.858
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                728
_reflns_number_total             1195
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 232 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -10.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1195
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.048
_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)+(0.1302P)²+0.2721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim C4: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H4A(0.5) H4B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B)
4.b Boron cage BH refined with riding coordinates:
 B4(H4), B9(H9), B5(H5), B6(H6), B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C2 C 0.5527(5) 0.5625(4) 0.4807(5) 0.0574(12) Uani 1 1 d . . . . .
C5 C 0.5811(8) 0.5951(8) 0.3604(6) 0.1004(19) Uani 1 1 d . U . . .
H5A H 0.554861 0.687041 0.344194 0.121 Uiso 1 1 calc R . . . .
H5B H 0.677571 0.585001 0.344545 0.121 Uiso 1 1 calc R . . . .
B4 B 0.3879(6) 0.5923(5) 0.5171(5) 0.0587(15) Uani 1 1 d . . . . .
H4 H 0.315641 0.652036 0.467632 0.070 Uiso 1 1 calc R . . . .
B9 B 0.3866(7) 0.5922(6) 0.6613(6) 0.0694(19) Uani 1 1 d . . . . .
H9 H 0.312754 0.652040 0.709073 0.083 Uiso 1 1 calc R . . . .
B5 B 0.6628(4) 0.5540(5) 0.5900(7) 0.0671(14) Uani 1 1 d . . . . .
H5 H 0.768869 0.589823 0.589199 0.081 Uiso 1 1 calc R . . . .
B6 B 0.5234(5) 0.6670(5) 0.5899(7) 0.0715(16) Uani 1 1 d . . . . .
H6 H 0.539215 0.776448 0.589178 0.086 Uiso 1 1 calc R . . . .
B10 B 0.5586(8) 0.5699(7) 0.7052(6) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.596990 0.615849 0.782218 0.093 Uiso 1 1 calc R . . . .
C4 C 0.500000 0.500000 0.2916(9) 0.102(2) Uani 1 2 d S TU P . .
H4A H 0.561196 0.449300 0.244111 0.123 Uiso 0.5 1 calc R . . . .
H4B H 0.438805 0.550703 0.244112 0.123 Uiso 0.5 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C2 C2 1.618(9) 2_665 ?
C2 C5 1.511(9) . ?
C2 B4 1.704(6) 2_665 ?
C2 B4 1.701(8) . ?
C2 B5 1.703(9) . ?
C2 B6 1.700(8) . ?
C5 C4 1.488(10) . ?
B4 B9 1.736(8) . ?
B4 B5 1.771(8) 2_665 ?
B4 B6 1.757(8) . ?
B9 B5 1.757(9) 2_665 ?
B9 B6 1.759(10) . ?
B9 B10 1.780(9) 2_665 ?
B9 B10 1.782(11) . ?
B5 B6 1.770(7) . ?
B5 B10 1.730(11) . ?
B6 B10 1.726(10) . ?
B10 B10 1.805(16) 2_665 ?

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 C2 B4 61.7(3) 2_665 . ?
C2 C2 B4 61.5(3) 2_665 2_665 ?
C2 C2 B5 111.5(3) 2_665 . ?
C2 C2 B6 111.2(3) 2_665 . ?
C5 C2 C2 106.4(3) . 2_665 ?
C5 C2 B4 112.6(5) . . ?
C5 C2 B4 112.2(5) . 2_665 ?
C5 C2 B5 129.4(4) . . ?
C5 C2 B6 129.9(5) . . ?
B4 C2 B4 114.6(4) . 2_665 ?
B4 C2 B5 114.3(5) . . ?
B5 C2 B4 62.6(3) . 2_665 ?
B6 C2 B4 114.3(4) . 2_665 ?
B6 C2 B4 62.2(3) . . ?
B6 C2 B5 62.7(3) . . ?
C4 C5 C2 107.4(6) . . ?
C2 B4 C2 56.8(3) . 2_665 ?
C2 B4 B9 105.0(5) 2_665 . ?
C2 B4 B9 105.3(5) . . ?
C2 B4 B5 104.5(4) . 2_665 ?
C2 B4 B5 58.7(3) 2_665 2_665 ?
C2 B4 B6 58.9(3) . . ?
C2 B4 B6 104.6(4) 2_665 . ?
B9 B4 B5 60.1(4) . 2_665 ?
B9 B4 B6 60.5(4) . . ?
B6 B4 B5 108.2(5) . 2_665 ?
B4 B9 B5 60.9(4) . 2_665 ?
B4 B9 B6 60.4(4) . . ?
B4 B9 B10 106.8(5) . . ?
B4 B9 B10 107.2(4) . 2_665 ?
B5 B9 B6 108.8(5) 2_665 . ?
B5 B9 B10 58.5(4) 2_665 2_665 ?
B5 B9 B10 107.6(4) 2_665 . ?
B6 B9 B10 58.3(4) . . ?
B6 B9 B10 107.4(4) . 2_665 ?
B10 B9 B10 60.9(5) 2_665 . ?
C2 B5 B4 58.7(3) . 2_665 ?
C2 B5 B9 104.1(4) . 2_665 ?
C2 B5 B6 58.6(3) . . ?
C2 B5 B10 103.9(3) . . ?
B9 B5 B4 59.0(3) 2_665 2_665 ?
B9 B5 B6 108.3(4) 2_665 . ?
B6 B5 B4 107.8(4) . 2_665 ?
B10 B5 B4 107.9(4) . 2_665 ?
B10 B5 B9 61.4(4) . 2_665 ?
B10 B5 B6 59.1(4) . . ?
C2 B6 B4 58.9(3) . . ?
C2 B6 B9 104.4(4) . . ?
C2 B6 B5 58.8(4) . . ?
C2 B6 B10 104.2(4) . . ?
B4 B6 B9 59.2(3) . . ?
B4 B6 B5 108.4(4) . . ?
B9 B6 B5 108.7(4) . . ?
B10 B6 B4 108.4(4) . . ?
B10 B6 B9 61.5(4) . . ?
B10 B6 B5 59.3(4) . . ?
B9 B10 B9 108.1(5) 2_665 . ?
B9 B10 B10 59.6(4) 2_665 2_665 ?
B9 B10 B10 59.5(5) . 2_665 ?
B5 B10 B9 60.1(3) . 2_665 ?
B5 B10 B9 109.4(5) . . ?
B5 B10 B10 107.8(4) . 2_665 ?
B6 B10 B9 60.2(4) . . ?
B6 B10 B9 109.2(5) . 2_665 ?
B6 B10 B5 61.6(4) . . ?
B6 B10 B10 107.7(4) . 2_665 ?
C5 C4 C5 112.4(9) . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2400879'
loop_
_audit_author_name
_audit_author_address
'wenjing guo'
;Nanchang university
China
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2024-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H18 B10'
_chemical_formula_sum            'C6 H18 B10'
_chemical_formula_weight         198.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   7.2478(4)
_cell_length_b                   7.2478(4)
_cell_length_c                   20.608(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     937.52(14)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2317
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.4970
_cell_measurement_theta_min      3.2350
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7026
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.693
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.945
_diffrn_reflns_theta_min         2.965
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.909
_reflns_Friedel_fraction_max     0.577
_reflns_number_gt                1491
_reflns_number_total             1999
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      0.943
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B)
2.b Boron cage BH refined with riding coordinates:
 B10(H10), B11(H11), B8(H8), B7(H7), B15(H15), B14(H14), B9(H9), B16(H16),
 B12(H12), B13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C6 C -0.6766(6) -0.4765(6) -0.49287(19) 0.0501(10) Uani 1 1 d . . . . .
C1 C -0.6462(6) -0.6892(6) -0.4905(2) 0.0489(10) Uani 1 1 d . . . . .
C2 C -0.7552(8) -0.8490(7) -0.4363(2) 0.0687(13) Uani 1 1 d . . . . .
H2A H -0.654706 -0.885978 -0.417904 0.082 Uiso 1 1 calc R . . . .
H2B H -0.872679 -0.977785 -0.454432 0.082 Uiso 1 1 calc R . . . .
C5 C -0.8126(7) -0.4554(8) -0.4395(2) 0.0704(13) Uani 1 1 d . . . . .
H5A H -0.719920 -0.338017 -0.411314 0.084 Uiso 1 1 calc R . . . .
H5B H -0.911725 -0.419656 -0.459585 0.084 Uiso 1 1 calc R . . . .
B10 B -0.4338(8) -0.4432(8) -0.4703(3) 0.0604(13) Uani 1 1 d . . . . .
H10 H -0.365521 -0.398823 -0.421224 0.072 Uiso 1 1 calc R . . . .
B11 B -0.6855(9) -0.4043(7) -0.5699(3) 0.0610(13) Uani 1 1 d . . . . .
H11 H -0.780833 -0.332556 -0.585602 0.073 Uiso 1 1 calc R . . . .
B8 B -0.6304(9) -0.7667(8) -0.5676(2) 0.0593(13) Uani 1 1 d . . . . .
H8 H -0.688325 -0.933089 -0.581755 0.071 Uiso 1 1 calc R . . . .
B7 B -0.8064(8) -0.6741(7) -0.5499(2) 0.0536(12) Uani 1 1 d . . . . .
H7 H -0.980136 -0.779779 -0.552219 0.064 Uiso 1 1 calc R . . . .
B15 B -0.4559(9) -0.2613(8) -0.5219(3) 0.0638(14) Uani 1 1 d . . . . .
H15 H -0.400637 -0.096443 -0.506506 0.077 Uiso 1 1 calc R . . . .
B14 B -0.2776(8) -0.3528(8) -0.5410(3) 0.0700(15) Uani 1 1 d . . . . .
H14 H -0.103734 -0.247506 -0.538853 0.084 Uiso 1 1 calc R . . . .
C4 C -0.9344(14) -0.6480(13) -0.3994(4) 0.125(3) Uani 1 1 d . . . . .
H4A H -0.973707 -0.604946 -0.359562 0.150 Uiso 1 1 calc R . . . .
H4B H -1.065621 -0.741488 -0.422262 0.150 Uiso 1 1 calc R . . . .
B9 B -0.4016(8) -0.6240(8) -0.5186(3) 0.0621(14) Uani 1 1 d . . . . .
H9 H -0.310234 -0.697540 -0.500816 0.075 Uiso 1 1 calc R . . . .
B16 B -0.4326(10) -0.3266(9) -0.6028(3) 0.0715(16) Uani 1 1 d . . . . .
H16 H -0.360437 -0.203837 -0.640718 0.086 Uiso 1 1 calc R . . . .
B12 B -0.6500(9) -0.5831(9) -0.6196(2) 0.0658(14) Uani 1 1 d . . . . .
H12 H -0.719325 -0.627452 -0.668554 0.079 Uiso 1 1 calc R . . . .
C3 C -0.8397(13) -0.7681(14) -0.3823(4) 0.128(3) Uani 1 1 d . . . . .
H3A H -0.943344 -0.890619 -0.357838 0.154 Uiso 1 1 calc R . . . .
H3B H -0.722235 -0.682477 -0.353262 0.154 Uiso 1 1 calc R . . . .
B13 B -0.3980(10) -0.5539(9) -0.6013(3) 0.0726(16) Uani 1 1 d . . . . .
H13 H -0.303406 -0.580264 -0.637995 0.087 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C6 C1 1.663(5) . ?
C6 C5 1.535(6) . ?
C6 B10 1.717(6) . ?
C6 B11 1.684(7) . ?
C6 B7 1.723(6) . ?
C6 B15 1.690(7) . ?
C1 C2 1.516(6) . ?
C1 B10 1.725(6) . ?
C1 B8 1.708(7) . ?
C1 B7 1.727(6) . ?
C1 B9 1.692(6) . ?
C2 C3 1.522(8) . ?
C5 C4 1.476(8) . ?
B10 B15 1.763(7) . ?
B10 B14 1.759(8) . ?
B10 B9 1.752(7) . ?
B11 B7 1.747(7) . ?
B11 B15 1.760(8) . ?
B11 B16 1.762(8) . ?
B11 B12 1.769(8) . ?
B8 B7 1.751(8) . ?
B8 B9 1.767(7) . ?
B8 B12 1.770(8) . ?
B8 B13 1.761(8) . ?
B7 B12 1.744(8) . ?
B15 B14 1.767(8) . ?
B15 B16 1.764(8) . ?
B14 B9 1.766(7) . ?
B14 B16 1.770(9) . ?
B14 B13 1.777(9) . ?
C4 C3 1.396(9) . ?
B9 B13 1.775(9) . ?
B16 B12 1.769(8) . ?
B16 B13 1.786(8) . ?
B12 B13 1.771(8) . ?

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
C1 C6 B10 61.4(3) . . ?
C1 C6 B11 111.1(3) . . ?
C1 C6 B7 61.3(2) . . ?
C1 C6 B15 111.3(3) . . ?
C5 C6 C1 117.4(3) . . ?
C5 C6 B10 117.1(4) . . ?
C5 C6 B11 121.3(4) . . ?
C5 C6 B7 117.4(4) . . ?
C5 C6 B15 121.4(4) . . ?
B10 C6 B7 113.4(3) . . ?
B11 C6 B10 114.1(4) . . ?
B11 C6 B7 61.7(3) . . ?
B11 C6 B15 62.9(3) . . ?
B15 C6 B10 62.3(3) . . ?
B15 C6 B7 113.4(3) . . ?
C6 C1 B10 60.9(3) . . ?
C6 C1 B8 109.8(3) . . ?
C6 C1 B7 61.1(2) . . ?
C6 C1 B9 109.7(3) . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 B10 117.8(4) . . ?
C2 C1 B8 121.9(3) . . ?
C2 C1 B7 117.4(3) . . ?
C2 C1 B9 122.5(3) . . ?
B10 C1 B7 112.8(3) . . ?
B8 C1 B10 113.1(4) . . ?
B8 C1 B7 61.3(3) . . ?
B9 C1 B10 61.7(3) . . ?
B9 C1 B8 62.6(3) . . ?
B9 C1 B7 112.6(4) . . ?
C1 C2 C3 113.6(4) . . ?
C4 C5 C6 114.7(4) . . ?
C6 B10 C1 57.8(2) . . ?
C6 B10 B15 58.1(3) . . ?
C6 B10 B14 104.5(4) . . ?
C6 B10 B9 104.5(3) . . ?
C1 B10 B15 105.0(3) . . ?
C1 B10 B14 105.1(4) . . ?
C1 B10 B9 58.2(3) . . ?
B14 B10 B15 60.2(3) . . ?
B9 B10 B15 108.2(4) . . ?
B9 B10 B14 60.4(3) . . ?
C6 B11 B7 60.3(3) . . ?
C6 B11 B15 58.7(3) . . ?
C6 B11 B16 105.5(4) . . ?
C6 B11 B12 106.0(3) . . ?
B7 B11 B15 108.8(4) . . ?
B7 B11 B16 107.9(4) . . ?
B7 B11 B12 59.5(3) . . ?
B15 B11 B16 60.1(3) . . ?
B15 B11 B12 108.4(4) . . ?
B16 B11 B12 60.1(3) . . ?
C1 B8 B7 59.9(3) . . ?
C1 B8 B9 58.3(3) . . ?
C1 B8 B12 105.8(3) . . ?
C1 B8 B13 105.7(4) . . ?
B7 B8 B9 107.9(3) . . ?
B7 B8 B12 59.4(3) . . ?
B7 B8 B13 107.9(4) . . ?
B9 B8 B12 108.1(4) . . ?
B13 B8 B9 60.4(3) . . ?
B13 B8 B12 60.2(3) . . ?
C6 B7 C1 57.6(2) . . ?
C6 B7 B11 58.1(3) . . ?
C6 B7 B8 105.1(3) . . ?
C6 B7 B12 105.4(3) . . ?
C1 B7 B11 105.2(3) . . ?
C1 B7 B8 58.8(3) . . ?
C1 B7 B12 106.1(4) . . ?
B11 B7 B8 109.0(4) . . ?
B12 B7 B11 60.9(3) . . ?
B12 B7 B8 60.8(3) . . ?
C6 B15 B10 59.6(3) . . ?
C6 B15 B11 58.4(3) . . ?
C6 B15 B14 105.4(4) . . ?
C6 B15 B16 105.1(4) . . ?
B10 B15 B14 59.8(3) . . ?
B10 B15 B16 108.2(4) . . ?
B11 B15 B10 108.2(3) . . ?
B11 B15 B14 107.9(4) . . ?
B11 B15 B16 60.0(3) . . ?
B16 B15 B14 60.2(3) . . ?
B10 B14 B15 60.0(3) . . ?
B10 B14 B9 59.6(3) . . ?
B10 B14 B16 108.1(4) . . ?
B10 B14 B13 108.2(4) . . ?
B15 B14 B16 59.8(3) . . ?
B15 B14 B13 108.2(4) . . ?
B9 B14 B15 107.4(4) . . ?
B9 B14 B16 108.1(4) . . ?
B9 B14 B13 60.1(3) . . ?
B16 B14 B13 60.5(3) . . ?
C3 C4 C5 118.8(6) . . ?
C1 B9 B10 60.1(3) . . ?
C1 B9 B8 59.1(3) . . ?
C1 B9 B14 106.2(3) . . ?
C1 B9 B13 105.8(4) . . ?
B10 B9 B8 109.0(4) . . ?
B10 B9 B14 60.0(3) . . ?
B10 B9 B13 108.7(4) . . ?
B8 B9 B13 59.6(3) . . ?
B14 B9 B8 108.0(4) . . ?
B14 B9 B13 60.2(3) . . ?
B11 B16 B15 59.9(3) . . ?
B11 B16 B14 107.7(4) . . ?
B11 B16 B12 60.1(3) . . ?
B11 B16 B13 107.6(4) . . ?
B15 B16 B14 60.0(4) . . ?
B15 B16 B12 108.2(4) . . ?
B15 B16 B13 107.9(4) . . ?
B14 B16 B13 59.9(3) . . ?
B12 B16 B14 107.9(4) . . ?
B12 B16 B13 59.8(3) . . ?
B11 B12 B8 107.2(4) . . ?
B11 B12 B16 59.7(3) . . ?
B11 B12 B13 107.9(4) . . ?
B8 B12 B13 59.6(3) . . ?
B7 B12 B11 59.6(3) . . ?
B7 B12 B8 59.8(3) . . ?
B7 B12 B16 107.8(4) . . ?
B7 B12 B13 107.8(4) . . ?
B16 B12 B8 107.9(4) . . ?
B16 B12 B13 60.6(3) . . ?
C4 C3 C2 118.3(6) . . ?
B8 B13 B14 107.8(4) . . ?
B8 B13 B9 60.0(3) . . ?
B8 B13 B16 107.5(4) . . ?
B8 B13 B12 60.1(3) . . ?
B14 B13 B16 59.6(3) . . ?
B9 B13 B14 59.6(3) . . ?
B9 B13 B16 107.0(4) . . ?
B12 B13 B14 107.6(4) . . ?
B12 B13 B9 107.7(4) . . ?
B12 B13 B16 59.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
