# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3Aa
_database_code_depnum_ccdc_archive 'CCDC 2107857'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H20 B10'
_chemical_formula_weight         260.37

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

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'

_cell_length_a                   20.0570(11)
_cell_length_b                   7.8629(4)
_cell_length_c                   19.9257(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3142.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    452
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.361
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3771
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37191
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.409
_diffrn_reflns_theta_max         68.712
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5743
_reflns_number_gt                4470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.989

_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.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1243P)²+0.6621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5743
_refine_ls_number_parameters     379
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2060
_refine_ls_wR_factor_gt          0.1893
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . .


_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
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) . ?

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) . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.094

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_3Fa
_database_code_depnum_ccdc_archive 'CCDC 2107856'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H26 B10 Si'
_chemical_formula_weight         318.53

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.9505(15)
_cell_length_b                   7.2031(6)
_cell_length_c                   17.2814(14)
_cell_angle_alpha                90
_cell_angle_beta                 116.825(4)
_cell_angle_gamma                90
_cell_volume                     1994.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    133
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.109
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13411
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.271
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3611
_reflns_number_gt                2866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+0.6087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3611
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.34579(3) 0.03984(8) 0.31979(3) 0.04661(19) Uani 1 1 d . . . . .
C1 C 0.32111(10) -0.0050(2) 0.20055(10) 0.0363(4) Uani 1 1 d . . . . .
C2 C 0.24789(11) 0.1178(2) 0.11846(10) 0.0383(4) Uani 1 1 d . . . . .
C11 C 0.42498(19) -0.1349(4) 0.38519(15) 0.0911(9) Uani 1 1 d . . . . .
H11A H 0.4743 -0.1184 0.3775 0.137 Uiso 1 1 calc R U . . .
H11B H 0.4387 -0.1196 0.4453 0.137 Uiso 1 1 calc R U . . .
H11C H 0.4030 -0.2573 0.3666 0.137 Uiso 1 1 calc R U . . .
C12 C 0.25010(16) 0.0107(4) 0.33358(15) 0.0758(7) Uani 1 1 d . . . . .
H12A H 0.2285 -0.1124 0.3163 0.114 Uiso 1 1 calc R U . . .
H12B H 0.2631 0.0295 0.3933 0.114 Uiso 1 1 calc R U . . .
H12C H 0.2091 0.0998 0.2983 0.114 Uiso 1 1 calc R U . . .
C13 C 0.38959(16) 0.2760(3) 0.35252(14) 0.0708(7) Uani 1 1 d . . . . .
H13A H 0.4391 0.2881 0.3449 0.106 Uiso 1 1 calc R U . . .
H13B H 0.3492 0.3663 0.3173 0.106 Uiso 1 1 calc R U . . .
H13C H 0.4032 0.2959 0.4124 0.106 Uiso 1 1 calc R U . . .
C14 C 0.20326(11) 0.2646(2) 0.14167(12) 0.0435(4) Uani 1 1 d . . . . .
H14A H 0.2346 0.3649 0.1738 0.052 Uiso 1 1 calc R U . . .
C15 C 0.12372(12) 0.2644(3) 0.12066(13) 0.0519(5) Uani 1 1 d . . . . .
H15A H 0.0926 0.1657 0.0869 0.062 Uiso 1 1 calc R U . . .
C16 C 0.07818(11) 0.4042(3) 0.14494(12) 0.0476(5) Uani 1 1 d . . . . .
C17 C -0.00741(13) 0.4212(4) 0.09700(15) 0.0674(6) Uani 1 1 d . . . . .
H17A H -0.0357 0.3439 0.0495 0.081 Uiso 1 1 calc R U . . .
C18 C -0.05148(15) 0.5508(4) 0.11844(18) 0.0795(8) Uani 1 1 d . . . . .
H18A H -0.1088 0.5622 0.0847 0.095 Uiso 1 1 calc R U . . .
C19 C -0.01112(16) 0.6625(4) 0.1891(2) 0.0805(8) Uani 1 1 d . . . . .
H19A H -0.0408 0.7507 0.2033 0.097 Uiso 1 1 calc R U . . .
C20 C 0.07349(15) 0.6439(3) 0.23911(19) 0.0764(7) Uani 1 1 d . . . . .
H20A H 0.1008 0.7178 0.2881 0.092 Uiso 1 1 calc R U . . .
C21 C 0.11821(13) 0.5168(3) 0.21740(16) 0.0612(6) Uani 1 1 d . . . . .
H21A H 0.1756 0.5062 0.2514 0.073 Uiso 1 1 calc R U . . .
B3 B 0.35149(13) 0.1580(3) 0.14735(13) 0.0436(5) Uani 1 1 d . . . . .
H3 H 0.3843 0.2873 0.1778 0.052 Uiso 1 1 calc R U . . .
B4 B 0.40054(14) -0.0611(3) 0.17582(14) 0.0499(5) Uani 1 1 d . . . . .
H4 H 0.4660 -0.0755 0.2248 0.060 Uiso 1 1 calc R U . . .
B5 B 0.32384(15) -0.2266(3) 0.16591(15) 0.0511(5) Uani 1 1 d . . . . .
H5 H 0.3394 -0.3493 0.2082 0.061 Uiso 1 1 calc R U . . .
B6 B 0.22789(14) -0.1098(3) 0.13226(13) 0.0445(5) Uani 1 1 d . . . . .
H6 H 0.1811 -0.1537 0.1531 0.053 Uiso 1 1 calc R U . . .
B7 B 0.27606(15) 0.1496(3) 0.03714(14) 0.0516(6) Uani 1 1 d . . . . .
H7 H 0.2601 0.2733 -0.0046 0.062 Uiso 1 1 calc R U . . .
B8 B 0.37306(16) 0.0328(4) 0.07167(16) 0.0577(6) Uani 1 1 d . . . . .
H8 H 0.4205 0.0792 0.0522 0.069 Uiso 1 1 calc R U . . .
B9 B 0.35594(16) -0.2057(4) 0.08302(16) 0.0600(6) Uani 1 1 d . . . . .
H9 H 0.3922 -0.3146 0.0707 0.072 Uiso 1 1 calc R U . . .
B10 B 0.24814(16) -0.2355(3) 0.05622(16) 0.0575(6) Uani 1 1 d . . . . .
H10 H 0.2142 -0.3641 0.0265 0.069 Uiso 1 1 calc R U . . .
B11 B 0.19934(15) -0.0164(3) 0.02757(14) 0.0509(5) Uani 1 1 d . . . . .
H11 H 0.1336 -0.0009 -0.0204 0.061 Uiso 1 1 calc R U . . .
B12 B 0.27847(17) -0.0748(4) -0.00244(15) 0.0607(7) Uani 1 1 d . . . . .
H12 H 0.2643 -0.0985 -0.0706 0.073 Uiso 1 1 calc R U . . .


_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
Si1 C12 1.849(2) . ?
Si1 C13 1.852(2) . ?
Si1 C11 1.853(2) . ?
Si1 C1 1.9295(17) . ?
C1 C2 1.685(2) . ?
C1 B4 1.711(3) . ?
C1 B5 1.713(3) . ?
C1 B3 1.725(3) . ?
C1 B6 1.726(3) . ?
C2 C14 1.487(2) . ?
C2 B7 1.710(3) . ?
C2 B11 1.710(3) . ?
C2 B6 1.718(3) . ?
C2 B3 1.719(3) . ?
C14 C15 1.305(3) . ?
C15 C16 1.472(3) . ?
C16 C17 1.383(3) . ?
C16 C21 1.389(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.365(4) . ?
C19 C20 1.374(4) . ?
C20 C21 1.377(3) . ?
B3 B4 1.766(3) . ?
B3 B8 1.769(3) . ?
B3 B7 1.771(3) . ?
B4 B5 1.770(3) . ?
B4 B9 1.772(3) . ?
B4 B8 1.772(3) . ?
B5 B6 1.763(3) . ?
B5 B10 1.766(3) . ?
B5 B9 1.775(3) . ?
B6 B10 1.763(3) . ?
B6 B11 1.775(3) . ?
B7 B12 1.763(3) . ?
B7 B11 1.774(3) . ?
B7 B8 1.777(3) . ?
B8 B9 1.772(4) . ?
B8 B12 1.778(4) . ?
B9 B12 1.775(4) . ?
B9 B10 1.788(4) . ?
B10 B11 1.764(3) . ?
B10 B12 1.778(4) . ?
B11 B12 1.769(3) . ?

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
C12 Si1 C13 110.85(12) . . ?
C12 Si1 C11 110.24(14) . . ?
C13 Si1 C11 109.54(13) . . ?
C12 Si1 C1 109.85(9) . . ?
C13 Si1 C1 109.96(9) . . ?
C11 Si1 C1 106.30(10) . . ?
C2 C1 B4 109.56(13) . . ?
C2 C1 B5 109.23(13) . . ?
B4 C1 B5 62.25(13) . . ?
C2 C1 B3 60.52(10) . . ?
B4 C1 B3 61.84(12) . . ?
B5 C1 B3 112.48(14) . . ?
C2 C1 B6 60.45(11) . . ?
B4 C1 B6 112.70(14) . . ?
B5 C1 B6 61.68(12) . . ?
B3 C1 B6 112.05(13) . . ?
C2 C1 Si1 121.81(11) . . ?
B4 C1 Si1 119.38(12) . . ?
B5 C1 Si1 120.03(12) . . ?
B3 C1 Si1 118.67(12) . . ?
B6 C1 Si1 119.21(12) . . ?
C14 C2 C1 117.18(13) . . ?
C14 C2 B7 121.41(15) . . ?
C1 C2 B7 110.78(13) . . ?
C14 C2 B11 122.44(15) . . ?
C1 C2 B11 110.92(14) . . ?
B7 C2 B11 62.50(13) . . ?
C14 C2 B6 118.01(15) . . ?
C1 C2 B6 60.96(11) . . ?
B7 C2 B6 113.57(14) . . ?
B11 C2 B6 62.37(12) . . ?
C14 C2 B3 116.46(15) . . ?
C1 C2 B3 60.89(10) . . ?
B7 C2 B3 62.20(12) . . ?
B11 C2 B3 113.46(14) . . ?
B6 C2 B3 112.78(14) . . ?
C15 C14 C2 125.39(17) . . ?
C14 C15 C16 126.76(19) . . ?
C17 C16 C21 118.11(19) . . ?
C17 C16 C15 119.95(18) . . ?
C21 C16 C15 121.88(17) . . ?
C18 C17 C16 121.1(2) . . ?
C19 C18 C17 120.1(2) . . ?
C18 C19 C20 119.7(2) . . ?
C19 C20 C21 120.6(2) . . ?
C20 C21 C16 120.4(2) . . ?
C2 B3 C1 58.59(10) . . ?
C2 B3 B4 105.55(15) . . ?
C1 B3 B4 58.70(11) . . ?
C2 B3 B8 105.56(15) . . ?
C1 B3 B8 105.91(15) . . ?
B4 B3 B8 60.16(13) . . ?
C2 B3 B7 58.66(11) . . ?
C1 B3 B7 106.12(14) . . ?
B4 B3 B7 108.19(16) . . ?
B8 B3 B7 60.26(13) . . ?
C1 B4 B3 59.46(11) . . ?
C1 B4 B5 58.92(12) . . ?
B3 B4 B5 107.87(15) . . ?
C1 B4 B9 106.12(16) . . ?
B3 B4 B9 107.97(16) . . ?
B5 B4 B9 60.16(14) . . ?
C1 B4 B8 106.39(15) . . ?
B3 B4 B8 60.02(13) . . ?
B5 B4 B8 108.12(16) . . ?
B9 B4 B8 60.00(14) . . ?
C1 B5 B6 59.53(11) . . ?
C1 B5 B10 106.21(15) . . ?
B6 B5 B10 59.95(13) . . ?
C1 B5 B4 58.83(11) . . ?
B6 B5 B4 108.18(15) . . ?
B10 B5 B4 108.44(17) . . ?
C1 B5 B9 105.89(16) . . ?
B6 B5 B9 108.54(16) . . ?
B10 B5 B9 60.64(14) . . ?
B4 B5 B9 59.96(14) . . ?
C2 B6 C1 58.59(10) . . ?
C2 B6 B5 105.48(15) . . ?
C1 B6 B5 58.79(11) . . ?
C2 B6 B10 105.08(15) . . ?
C1 B6 B10 105.77(15) . . ?
B5 B6 B10 60.11(13) . . ?
C2 B6 B11 58.61(11) . . ?
C1 B6 B11 106.02(15) . . ?
B5 B6 B11 107.86(16) . . ?
B10 B6 B11 59.79(13) . . ?
C2 B7 B12 105.31(16) . . ?
C2 B7 B3 59.14(11) . . ?
B12 B7 B3 107.93(16) . . ?
C2 B7 B11 58.76(12) . . ?
B12 B7 B11 59.99(14) . . ?
B3 B7 B11 107.93(15) . . ?
C2 B7 B8 105.59(15) . . ?
B12 B7 B8 60.29(14) . . ?
B3 B7 B8 59.82(12) . . ?
B11 B7 B8 108.29(17) . . ?
B3 B8 B9 107.80(16) . . ?
B3 B8 B4 59.82(12) . . ?
B9 B8 B4 60.00(14) . . ?
B3 B8 B7 59.92(12) . . ?
B9 B8 B7 107.68(18) . . ?
B4 B8 B7 107.65(15) . . ?
B3 B8 B12 107.35(16) . . ?
B9 B8 B12 60.01(15) . . ?
B4 B8 B12 107.64(18) . . ?
B7 B8 B12 59.47(14) . . ?
B4 B9 B8 60.01(14) . . ?
B4 B9 B5 59.88(13) . . ?
B8 B9 B5 107.90(16) . . ?
B4 B9 B12 107.77(17) . . ?
B8 B9 B12 60.17(15) . . ?
B5 B9 B12 107.38(17) . . ?
B4 B9 B10 107.41(16) . . ?
B8 B9 B10 108.01(17) . . ?
B5 B9 B10 59.43(14) . . ?
B12 B9 B10 59.88(15) . . ?
B6 B10 B11 60.44(12) . . ?
B6 B10 B5 59.94(12) . . ?
B11 B10 B5 108.25(15) . . ?
B6 B10 B12 108.05(16) . . ?
B11 B10 B12 59.91(14) . . ?
B5 B10 B12 107.65(18) . . ?
B6 B10 B9 107.96(16) . . ?
B11 B10 B9 107.93(18) . . ?
B5 B10 B9 59.93(14) . . ?
B12 B10 B9 59.70(15) . . ?
C2 B11 B10 105.37(15) . . ?
C2 B11 B12 105.06(16) . . ?
B10 B11 B12 60.46(14) . . ?
C2 B11 B7 58.74(11) . . ?
B10 B11 B7 108.10(17) . . ?
B12 B11 B7 59.69(14) . . ?
C2 B11 B6 59.01(11) . . ?
B10 B11 B6 59.77(13) . . ?
B12 B11 B6 107.95(16) . . ?
B7 B11 B6 107.78(15) . . ?
B7 B12 B11 60.32(13) . . ?
B7 B12 B9 108.14(16) . . ?
B11 B12 B9 108.27(17) . . ?
B7 B12 B8 60.25(14) . . ?
B11 B12 B8 108.51(16) . . ?
B9 B12 B8 59.82(15) . . ?
B7 B12 B10 107.94(16) . . ?
B11 B12 B10 59.63(14) . . ?
B9 B12 B10 60.41(15) . . ?
B8 B12 B10 108.15(17) . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.040

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_3An
_database_code_depnum_ccdc_archive 'CCDC 2107858'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H22 B10'
_chemical_formula_weight         274.39

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.7028(5)
_cell_length_b                   11.9322(6)
_cell_length_c                   12.0721(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1685.75(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    251
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.052
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32158
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.400
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3039
_reflns_number_gt                2410
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1194P)²+0.5092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.10(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3039
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2315
_refine_ls_wR_factor_gt          0.2140
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.2138(3) 0.2768(3) 0.2388(3) 0.0607(11) Uani 1 1 d . . . . .
C2 C 0.1055(4) 0.3640(5) 0.2451(4) 0.0895(16) Uani 1 1 d . . . . .
C11 C 0.2556(4) 0.2452(4) 0.1230(4) 0.0781(13) Uani 1 1 d . . . . .
H11A H 0.1964 0.2023 0.0860 0.094 Uiso 1 1 calc R U . . .
H11B H 0.2677 0.3132 0.0806 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3653(4) 0.1773(4) 0.1228(4) 0.0740(12) Uani 1 1 d . . . . .
C13 C 0.3591(7) 0.0680(5) 0.1056(6) 0.1038(19) Uani 1 1 d . . . . .
C14 C 0.4754(4) 0.2358(4) 0.1373(3) 0.0677(11) Uani 1 1 d . . . . .
C15 C 0.5660(5) 0.1847(5) 0.1899(4) 0.0862(15) Uani 1 1 d . . . . .
H15A H 0.5567 0.1124 0.2172 0.103 Uiso 1 1 calc R U . . .
C16 C 0.6690(5) 0.2369(6) 0.2033(5) 0.1002(18) Uani 1 1 d . . . . .
H16A H 0.7288 0.1995 0.2380 0.120 Uiso 1 1 calc R U . . .
C17 C 0.6843(5) 0.3441(6) 0.1656(6) 0.1020(19) Uani 1 1 d . . . . .
H17A H 0.7539 0.3803 0.1760 0.122 Uiso 1 1 calc R U . . .
C18 C 0.5961(5) 0.3978(5) 0.1121(5) 0.0951(17) Uani 1 1 d . . . . .
H18A H 0.6060 0.4702 0.0851 0.114 Uiso 1 1 calc R U . . .
C19 C 0.4937(4) 0.3441(4) 0.0991(4) 0.0781(13) Uani 1 1 d . . . . .
H19A H 0.4343 0.3813 0.0635 0.094 Uiso 1 1 calc R U . . .
C20 C 0.0566(8) 0.4066(10) 0.1363(6) 0.197(5) Uani 1 1 d . . . . .
H20A H -0.0059 0.4566 0.1511 0.296 Uiso 1 1 calc R U . . .
H20B H 0.1149 0.4458 0.0959 0.296 Uiso 1 1 calc R U . . .
H20C H 0.0298 0.3444 0.0931 0.296 Uiso 1 1 calc R U . . .
B3 B 0.2393(8) 0.4045(6) 0.2865(7) 0.126(4) Uani 1 1 d . . . . .
H3 H 0.2934 0.4653 0.2425 0.152 Uiso 1 1 calc R U . . .
B4 B 0.2937(6) 0.2831(11) 0.3513(5) 0.144(4) Uani 1 1 d . . . . .
H4 H 0.3846 0.2598 0.3514 0.173 Uiso 1 1 calc R U . . .
B5 B 0.1909(10) 0.1832(7) 0.3413(7) 0.131(3) Uani 1 1 d . . . . .
H5 H 0.2120 0.0937 0.3332 0.158 Uiso 1 1 calc R U . . .
B6 B 0.0786(8) 0.2324(7) 0.2750(7) 0.116(3) Uani 1 1 d . . . . .
H6 H 0.0262 0.1774 0.2223 0.140 Uiso 1 1 calc R U . . .
B7 B 0.1184(8) 0.4452(5) 0.3613(6) 0.122(3) Uani 1 1 d . . . . .
H7 H 0.0929 0.5338 0.3662 0.147 Uiso 1 1 calc R U . . .
B8 B 0.2350(8) 0.3963(12) 0.4292(8) 0.158(5) Uani 1 1 d . . . . .
H8 H 0.2881 0.4523 0.4802 0.190 Uiso 1 1 calc R U . . .
B9 B 0.2112(9) 0.2606(12) 0.4654(6) 0.160(5) Uani 1 1 d . . . . .
H9 H 0.2490 0.2258 0.5414 0.192 Uiso 1 1 calc R U . . .
B10 B 0.0766(11) 0.2249(7) 0.4169(8) 0.144(4) Uani 1 1 d . . . . .
H10 H 0.0231 0.1640 0.4614 0.173 Uiso 1 1 calc R U . . .
B11 B 0.0196(5) 0.3405(9) 0.3524(6) 0.120(3) Uani 1 1 d . . . . .
H11 H -0.0725 0.3589 0.3512 0.144 Uiso 1 1 calc R U . . .
B12 B 0.0992(5) 0.3566(5) 0.4715(5) 0.0820(16) Uani 1 1 d . . . . .
H12 H 0.0607 0.3836 0.5502 0.098 Uiso 1 1 calc R U . . .
H13A H 0.294(5) 0.019(5) 0.104(5) 0.103(19) Uiso 1 1 d . . . . .
H13B H 0.428(5) 0.028(5) 0.118(5) 0.098(18) Uiso 1 1 d . . . . .


_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
C1 C11 1.528(6) . ?
C1 C2 1.642(6) . ?
C1 B4 1.651(7) . ?
C1 B3 1.656(7) . ?
C1 B5 1.689(9) . ?
C1 B6 1.725(8) . ?
C2 C20 1.521(8) . ?
C2 B6 1.642(10) . ?
C2 B11 1.663(8) . ?
C2 B7 1.711(10) . ?
C2 B3 1.712(10) . ?
C11 C12 1.518(6) . ?
C12 C13 1.322(7) . ?
C12 C14 1.476(6) . ?
C14 C15 1.378(7) . ?
C14 C19 1.388(6) . ?
C15 C16 1.367(8) . ?
C16 C17 1.370(9) . ?
C17 C18 1.376(9) . ?
C18 C19 1.368(7) . ?
B3 B8 1.726(13) . ?
B3 B7 1.747(10) . ?
B3 B4 1.765(13) . ?
B4 B5 1.698(14) . ?
B4 B9 1.703(12) . ?
B4 B8 1.784(13) . ?
B5 B6 1.647(14) . ?
B5 B10 1.694(13) . ?
B5 B9 1.776(14) . ?
B6 B10 1.715(13) . ?
B6 B11 1.737(12) . ?
B7 B8 1.695(15) . ?
B7 B11 1.707(12) . ?
B7 B12 1.714(9) . ?
B8 B9 1.700(17) . ?
B8 B12 1.735(10) . ?
B9 B10 1.733(17) . ?
B9 B12 1.742(9) . ?
B10 B11 1.718(13) . ?
B10 B12 1.724(11) . ?
B11 B12 1.724(10) . ?

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 116.5(3) . . ?
C11 C1 B4 125.7(4) . . ?
C2 C1 B4 111.7(4) . . ?
C11 C1 B3 119.2(4) . . ?
C2 C1 B3 62.6(4) . . ?
B4 C1 B3 64.5(5) . . ?
C11 C1 B5 123.9(4) . . ?
C2 C1 B5 105.2(4) . . ?
B4 C1 B5 61.1(6) . . ?
B3 C1 B5 112.4(5) . . ?
C11 C1 B6 116.7(4) . . ?
C2 C1 B6 58.3(4) . . ?
B4 C1 B6 108.9(5) . . ?
B3 C1 B6 111.1(5) . . ?
B5 C1 B6 57.7(5) . . ?
C20 C2 C1 117.5(4) . . ?
C20 C2 B6 115.9(7) . . ?
C1 C2 B6 63.4(4) . . ?
C20 C2 B11 120.1(5) . . ?
C1 C2 B11 113.3(5) . . ?
B6 C2 B11 63.4(5) . . ?
C20 C2 B7 123.5(6) . . ?
C1 C2 B7 109.2(4) . . ?
B6 C2 B7 112.3(5) . . ?
B11 C2 B7 60.7(4) . . ?
C20 C2 B3 120.1(6) . . ?
C1 C2 B3 59.1(3) . . ?
B6 C2 B3 112.4(5) . . ?
B11 C2 B3 111.9(5) . . ?
B7 C2 B3 61.4(4) . . ?
C12 C11 C1 113.8(4) . . ?
C13 C12 C14 122.2(5) . . ?
C13 C12 C11 118.7(6) . . ?
C14 C12 C11 119.0(4) . . ?
C15 C14 C19 116.5(5) . . ?
C15 C14 C12 121.1(4) . . ?
C19 C14 C12 122.4(4) . . ?
C16 C15 C14 122.1(5) . . ?
C15 C16 C17 120.1(5) . . ?
C16 C17 C18 119.5(6) . . ?
C19 C18 C17 119.5(5) . . ?
C18 C19 C14 122.2(5) . . ?
C1 B3 C2 58.3(3) . . ?
C1 B3 B8 106.9(7) . . ?
C2 B3 B8 104.4(5) . . ?
C1 B3 B7 106.9(5) . . ?
C2 B3 B7 59.3(4) . . ?
B8 B3 B7 58.4(5) . . ?
C1 B3 B4 57.6(4) . . ?
C2 B3 B4 103.2(5) . . ?
B8 B3 B4 61.4(7) . . ?
B7 B3 B4 106.9(5) . . ?
C1 B4 B5 60.6(4) . . ?
C1 B4 B9 109.7(6) . . ?
B5 B4 B9 63.0(7) . . ?
C1 B4 B3 57.9(3) . . ?
B5 B4 B3 106.8(5) . . ?
B9 B4 B3 106.4(5) . . ?
C1 B4 B8 104.5(6) . . ?
B5 B4 B8 107.2(5) . . ?
B9 B4 B8 58.3(5) . . ?
B3 B4 B8 58.2(6) . . ?
B6 B5 C1 62.3(4) . . ?
B6 B5 B10 61.8(6) . . ?
C1 B5 B10 109.0(5) . . ?
B6 B5 B4 110.5(6) . . ?
C1 B5 B4 58.4(4) . . ?
B10 B5 B4 108.3(6) . . ?
B6 B5 B9 109.3(6) . . ?
C1 B5 B9 104.6(7) . . ?
B10 B5 B9 59.9(6) . . ?
B4 B5 B9 58.7(6) . . ?
C2 B6 B5 107.1(6) . . ?
C2 B6 B10 105.7(6) . . ?
B5 B6 B10 60.5(6) . . ?
C2 B6 C1 58.3(3) . . ?
B5 B6 C1 60.1(5) . . ?
B10 B6 C1 106.4(7) . . ?
C2 B6 B11 58.9(4) . . ?
B5 B6 B11 108.7(6) . . ?
B10 B6 B11 59.7(5) . . ?
C1 B6 B11 105.9(5) . . ?
B8 B7 B11 108.9(6) . . ?
B8 B7 C2 105.8(5) . . ?
B11 B7 C2 58.2(4) . . ?
B8 B7 B12 61.2(5) . . ?
B11 B7 B12 60.6(4) . . ?
C2 B7 B12 106.0(5) . . ?
B8 B7 B3 60.2(5) . . ?
B11 B7 B3 108.2(5) . . ?
C2 B7 B3 59.3(3) . . ?
B12 B7 B3 109.6(5) . . ?
B7 B8 B9 108.7(6) . . ?
B7 B8 B3 61.4(6) . . ?
B9 B8 B3 108.4(6) . . ?
B7 B8 B12 59.9(4) . . ?
B9 B8 B12 60.9(5) . . ?
B3 B8 B12 109.6(6) . . ?
B7 B8 B4 108.4(5) . . ?
B9 B8 B4 58.5(6) . . ?
B3 B8 B4 60.4(4) . . ?
B12 B8 B4 107.5(7) . . ?
B8 B9 B4 63.2(7) . . ?
B8 B9 B10 107.2(6) . . ?
B4 B9 B10 106.3(6) . . ?
B8 B9 B12 60.5(5) . . ?
B4 B9 B12 110.9(7) . . ?
B10 B9 B12 59.5(4) . . ?
B8 B9 B5 107.5(6) . . ?
B4 B9 B5 58.4(5) . . ?
B10 B9 B5 57.7(6) . . ?
B12 B9 B5 106.1(6) . . ?
B5 B10 B6 57.8(5) . . ?
B5 B10 B11 107.4(6) . . ?
B6 B10 B11 60.8(6) . . ?
B5 B10 B12 110.7(7) . . ?
B6 B10 B12 109.4(6) . . ?
B11 B10 B12 60.1(4) . . ?
B5 B10 B9 62.4(6) . . ?
B6 B10 B9 108.2(6) . . ?
B11 B10 B9 108.0(6) . . ?
B12 B10 B9 60.5(5) . . ?
C2 B11 B7 61.0(4) . . ?
C2 B11 B10 104.7(5) . . ?
B7 B11 B10 107.2(6) . . ?
C2 B11 B12 107.7(4) . . ?
B7 B11 B12 59.9(4) . . ?
B10 B11 B12 60.1(5) . . ?
C2 B11 B6 57.7(4) . . ?
B7 B11 B6 108.0(4) . . ?
B10 B11 B6 59.5(5) . . ?
B12 B11 B6 108.5(6) . . ?
B7 B12 B10 106.6(5) . . ?
B7 B12 B11 59.5(5) . . ?
B10 B12 B11 59.8(6) . . ?
B7 B12 B8 58.9(6) . . ?
B10 B12 B8 106.1(6) . . ?
B11 B12 B8 106.3(5) . . ?
B7 B12 B9 105.9(5) . . ?
B10 B12 B9 60.0(6) . . ?
B11 B12 B9 107.3(5) . . ?
B8 B12 B9 58.5(6) . . ?

_refine_diff_density_max         0.200
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.034

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT242_3n                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check 
RESPONSE: This is a false alarm due to a relatively poor crystal quality.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_3Ap
_database_code_depnum_ccdc_archive 'CCDC 2107859'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H24 B10'
_chemical_formula_weight         336.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.0650(8)
_cell_length_b                   8.0636(4)
_cell_length_c                   11.9021(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2021.69(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    348
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.055
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29262
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.526
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3650
_reflns_number_gt                2694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0788P)²+0.4101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1070 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3650
_refine_ls_number_parameters     245
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.10463(16) 0.8374(5) 0.4094(3) 0.0530(9) Uani 1 1 d . . . . .
C2 C 0.0589(2) 0.8936(5) 0.2995(5) 0.0820(15) Uani 1 1 d . . . . .
C11 C 0.0755(5) 1.0547(8) 0.2402(9) 0.198(5) Uani 1 1 d . . . . .
H11A H 0.0431 1.1355 0.2547 0.297 Uiso 1 1 calc R U . . .
H11B H 0.1155 1.0950 0.2677 0.297 Uiso 1 1 calc R U . . .
H11C H 0.0785 1.0353 0.1608 0.297 Uiso 1 1 calc R U . . .
C12 C 0.16044(15) 0.9430(5) 0.4454(3) 0.0489(9) Uani 1 1 d . . . . .
C13 C 0.22524(15) 0.8835(4) 0.4170(3) 0.0480(9) Uani 1 1 d . . . . .
C14 C 0.25552(18) 0.9304(5) 0.3193(3) 0.0584(10) Uani 1 1 d . . . . .
H14A H 0.2341 0.9962 0.2675 0.070 Uiso 1 1 calc R U . . .
C15 C 0.31685(18) 0.8817(6) 0.2970(4) 0.0694(12) Uani 1 1 d . . . . .
H15A H 0.3365 0.9153 0.2308 0.083 Uiso 1 1 calc R U . . .
C16 C 0.3490(2) 0.7845(6) 0.3714(4) 0.0735(13) Uani 1 1 d . . . . .
H16A H 0.3907 0.7532 0.3569 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3195(2) 0.7335(6) 0.4673(5) 0.0734(13) Uani 1 1 d . . . . .
H17A H 0.3409 0.6651 0.5174 0.088 Uiso 1 1 calc R U . . .
C18 C 0.2579(2) 0.7826(5) 0.4906(3) 0.0603(11) Uani 1 1 d . . . . .
H18A H 0.2384 0.7473 0.5565 0.072 Uiso 1 1 calc R U . . .
C19 C 0.15041(17) 1.0783(5) 0.5075(3) 0.0562(10) Uani 1 1 d . . . . .
H19A H 0.1078 1.1044 0.5180 0.067 Uiso 1 1 calc R U . . .
C20 C 0.19462(18) 1.1924(5) 0.5618(3) 0.0553(10) Uani 1 1 d . . . . .
C21 C 0.2590(2) 1.2094(6) 0.5402(5) 0.0762(14) Uani 1 1 d . . . . .
H21A H 0.2776 1.1488 0.4824 0.091 Uiso 1 1 calc R U . . .
C22 C 0.2956(2) 1.3159(6) 0.6039(5) 0.0849(16) Uani 1 1 d . . . . .
H22A H 0.3385 1.3278 0.5879 0.102 Uiso 1 1 calc R U . . .
C23 C 0.2693(3) 1.4035(6) 0.6902(6) 0.0944(17) Uani 1 1 d . . . . .
H23A H 0.2949 1.4708 0.7347 0.113 Uiso 1 1 calc R U . . .
C24 C 0.2064(2) 1.3933(6) 0.7114(5) 0.0954(18) Uani 1 1 d . . . . .
H24A H 0.1884 1.4555 0.7690 0.114 Uiso 1 1 calc R U . . .
C25 C 0.1690(2) 1.2899(6) 0.6468(4) 0.0738(13) Uani 1 1 d . . . . .
H25A H 0.1256 1.2854 0.6604 0.089 Uiso 1 1 calc R U . . .
B3 B 0.1102(2) 0.7356(6) 0.2845(5) 0.0625(12) Uani 1 1 d . . . . .
H3 H 0.1529 0.7428 0.2317 0.075 Uiso 1 1 calc R U . . .
B4 B 0.1108(3) 0.6266(7) 0.4076(6) 0.0866(18) Uani 1 1 d . . . . .
H4 H 0.1535 0.5605 0.4361 0.104 Uiso 1 1 calc R U . . .
B5 B 0.0618(4) 0.7243(12) 0.5009(6) 0.120(3) Uani 1 1 d . U . . .
H5 H 0.0717 0.7220 0.5916 0.144 Uiso 1 1 calc R U . . .
B6 B 0.0292(2) 0.9000(10) 0.4335(8) 0.120(3) Uani 1 1 d . U . . .
H6 H 0.0176 1.0148 0.4789 0.144 Uiso 1 1 calc R U . . .
B7 B 0.0334(3) 0.7280(7) 0.2269(5) 0.0791(16) Uani 1 1 d . . . . .
H7 H 0.0250 0.7287 0.1357 0.095 Uiso 1 1 calc R U . . .
B8 B 0.0643(2) 0.5559(6) 0.2947(6) 0.0791(16) Uani 1 1 d . . . . .
H8 H 0.0759 0.4420 0.2481 0.095 Uiso 1 1 calc R U . . .
B9 B 0.0343(3) 0.5475(10) 0.4283(7) 0.117(3) Uani 1 1 d . U . . .
H9 H 0.0259 0.4281 0.4705 0.140 Uiso 1 1 calc R U . . .
B10 B -0.0157(4) 0.7174(13) 0.4461(8) 0.141(4) Uani 1 1 d . U . . .
H10 H -0.0573 0.7112 0.5018 0.169 Uiso 1 1 calc R U . . .
B11 B -0.0166(3) 0.8310(8) 0.3190(8) 0.112(3) Uani 1 1 d . U . . .
H11 H -0.0581 0.9013 0.2894 0.134 Uiso 1 1 calc R U . . .
B12 B -0.0150(2) 0.6141(7) 0.3188(5) 0.0809(16) Uani 1 1 d . . . . .
H12 H -0.0560 0.5410 0.2899 0.097 Uiso 1 1 calc R U . . .


_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
C1 C12 1.514(5) . ?
C1 B5 1.683(7) . ?
C1 C2 1.686(6) . ?
C1 B6 1.691(6) . ?
C1 B3 1.702(6) . ?
C1 B4 1.705(7) . ?
C2 C11 1.520(8) . ?
C2 B3 1.679(6) . ?
C2 B7 1.679(6) . ?
C2 B11 1.685(8) . ?
C2 B6 1.713(10) . ?
C12 C19 1.334(5) . ?
C12 C13 1.486(5) . ?
C13 C18 1.380(5) . ?
C13 C14 1.379(5) . ?
C14 C15 1.376(6) . ?
C15 C16 1.363(6) . ?
C16 C17 1.362(7) . ?
C17 C18 1.384(6) . ?
C19 C20 1.461(5) . ?
C20 C21 1.386(6) . ?
C20 C25 1.390(6) . ?
C21 C22 1.381(7) . ?
C22 C23 1.363(8) . ?
C23 C24 1.352(7) . ?
C24 C25 1.381(6) . ?
B3 B4 1.709(8) . ?
B3 B8 1.747(7) . ?
B3 B7 1.757(7) . ?
B4 B5 1.708(11) . ?
B4 B9 1.751(8) . ?
B4 B8 1.758(9) . ?
B5 B10 1.758(11) . ?
B5 B6 1.767(13) . ?
B5 B9 1.765(11) . ?
B6 B10 1.757(12) . ?
B6 B11 1.761(10) . ?
B7 B8 1.732(8) . ?
B7 B11 1.732(10) . ?
B7 B12 1.755(9) . ?
B8 B9 1.712(11) . ?
B8 B12 1.758(7) . ?
B9 B10 1.740(13) . ?
B9 B12 1.750(9) . ?
B10 B12 1.729(10) . ?
B10 B11 1.769(13) . ?
B11 B12 1.750(9) . ?

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
C12 C1 B5 122.5(4) . . ?
C12 C1 C2 120.8(3) . . ?
B5 C1 C2 109.9(4) . . ?
C12 C1 B6 120.9(3) . . ?
B5 C1 B6 63.2(5) . . ?
C2 C1 B6 61.0(4) . . ?
C12 C1 B3 117.8(3) . . ?
B5 C1 B3 109.9(4) . . ?
C2 C1 B3 59.4(3) . . ?
B6 C1 B3 110.9(3) . . ?
C12 C1 B4 120.4(3) . . ?
B5 C1 B4 60.6(4) . . ?
C2 C1 B4 107.6(3) . . ?
B6 C1 B4 111.8(4) . . ?
B3 C1 B4 60.2(3) . . ?
C11 C2 B3 116.8(6) . . ?
C11 C2 B7 121.0(5) . . ?
B3 C2 B7 63.1(3) . . ?
C11 C2 C1 117.3(4) . . ?
B3 C2 C1 60.8(3) . . ?
B7 C2 C1 111.6(3) . . ?
C11 C2 B11 122.5(5) . . ?
B3 C2 B11 113.2(4) . . ?
B7 C2 B11 62.0(3) . . ?
C1 C2 B11 110.6(5) . . ?
C11 C2 B6 119.4(6) . . ?
B3 C2 B6 110.9(4) . . ?
B7 C2 B6 112.7(4) . . ?
C1 C2 B6 59.7(3) . . ?
B11 C2 B6 62.4(4) . . ?
C19 C12 C13 122.4(3) . . ?
C19 C12 C1 119.6(3) . . ?
C13 C12 C1 117.8(3) . . ?
C18 C13 C14 117.8(3) . . ?
C18 C13 C12 120.3(3) . . ?
C14 C13 C12 121.9(3) . . ?
C15 C14 C13 121.2(4) . . ?
C16 C15 C14 120.3(4) . . ?
C15 C16 C17 119.4(4) . . ?
C16 C17 C18 120.6(4) . . ?
C13 C18 C17 120.6(4) . . ?
C12 C19 C20 131.3(3) . . ?
C21 C20 C25 117.3(4) . . ?
C21 C20 C19 127.1(4) . . ?
C25 C20 C19 115.5(3) . . ?
C22 C21 C20 120.3(5) . . ?
C23 C22 C21 120.6(5) . . ?
C24 C23 C22 120.4(5) . . ?
C23 C24 C25 119.5(5) . . ?
C24 C25 C20 121.7(4) . . ?
C2 B3 C1 59.8(3) . . ?
C2 B3 B4 107.7(4) . . ?
C1 B3 B4 60.0(3) . . ?
C2 B3 B8 105.4(4) . . ?
C1 B3 B8 107.5(4) . . ?
B4 B3 B8 61.1(3) . . ?
C2 B3 B7 58.4(3) . . ?
C1 B3 B7 107.1(3) . . ?
B4 B3 B7 108.8(4) . . ?
B8 B3 B7 59.3(3) . . ?
C1 B4 B3 59.8(3) . . ?
C1 B4 B5 59.1(4) . . ?
B3 B4 B5 108.4(5) . . ?
C1 B4 B9 107.0(4) . . ?
B3 B4 B9 107.5(4) . . ?
B5 B4 B9 61.3(4) . . ?
C1 B4 B8 106.9(4) . . ?
B3 B4 B8 60.5(3) . . ?
B5 B4 B8 108.0(4) . . ?
B9 B4 B8 58.4(4) . . ?
C1 B5 B4 60.4(3) . . ?
C1 B5 B10 106.0(6) . . ?
B4 B5 B10 107.8(5) . . ?
C1 B5 B6 58.6(4) . . ?
B4 B5 B6 108.0(5) . . ?
B10 B5 B6 59.8(5) . . ?
C1 B5 B9 107.3(5) . . ?
B4 B5 B9 60.5(4) . . ?
B10 B5 B9 59.2(4) . . ?
B6 B5 B9 107.4(5) . . ?
C1 B6 C2 59.4(3) . . ?
C1 B6 B10 105.7(5) . . ?
C2 B6 B10 104.5(4) . . ?
C1 B6 B5 58.2(3) . . ?
C2 B6 B5 104.9(4) . . ?
B10 B6 B5 59.9(6) . . ?
C1 B6 B11 106.8(4) . . ?
C2 B6 B11 58.0(4) . . ?
B10 B6 B11 60.4(4) . . ?
B5 B6 B11 108.1(5) . . ?
C2 B7 B8 106.1(4) . . ?
C2 B7 B11 59.2(3) . . ?
B8 B7 B11 108.5(5) . . ?
C2 B7 B12 106.3(4) . . ?
B8 B7 B12 60.5(3) . . ?
B11 B7 B12 60.2(4) . . ?
C2 B7 B3 58.5(3) . . ?
B8 B7 B3 60.1(3) . . ?
B11 B7 B3 107.2(4) . . ?
B12 B7 B3 108.1(4) . . ?
B9 B8 B7 109.0(5) . . ?
B9 B8 B3 107.6(4) . . ?
B7 B8 B3 60.7(3) . . ?
B9 B8 B4 60.6(4) . . ?
B7 B8 B4 107.8(4) . . ?
B3 B8 B4 58.4(3) . . ?
B9 B8 B12 60.6(4) . . ?
B7 B8 B12 60.4(3) . . ?
B3 B8 B12 108.4(4) . . ?
B4 B8 B12 108.5(5) . . ?
B8 B9 B10 107.7(6) . . ?
B8 B9 B12 61.0(4) . . ?
B10 B9 B12 59.4(4) . . ?
B8 B9 B4 61.0(4) . . ?
B10 B9 B4 106.7(5) . . ?
B12 B9 B4 109.2(5) . . ?
B8 B9 B5 107.5(4) . . ?
B10 B9 B5 60.2(5) . . ?
B12 B9 B5 108.1(6) . . ?
B4 B9 B5 58.1(4) . . ?
B12 B10 B9 60.6(4) . . ?
B12 B10 B6 108.9(6) . . ?
B9 B10 B6 108.9(4) . . ?
B12 B10 B5 109.4(5) . . ?
B9 B10 B5 60.6(5) . . ?
B6 B10 B5 60.3(4) . . ?
B12 B10 B11 60.0(4) . . ?
B9 B10 B11 108.1(5) . . ?
B6 B10 B11 59.9(5) . . ?
B5 B10 B11 108.1(5) . . ?
C2 B11 B7 58.8(3) . . ?
C2 B11 B12 106.3(4) . . ?
B7 B11 B12 60.5(3) . . ?
C2 B11 B6 59.6(3) . . ?
B7 B11 B6 107.9(4) . . ?
B12 B11 B6 107.8(6) . . ?
C2 B11 B10 105.2(4) . . ?
B7 B11 B10 106.6(5) . . ?
B12 B11 B10 58.9(4) . . ?
B6 B11 B10 59.7(5) . . ?
B10 B12 B9 60.0(5) . . ?
B10 B12 B11 61.1(5) . . ?
B9 B12 B11 108.5(5) . . ?
B10 B12 B7 107.4(4) . . ?
B9 B12 B7 106.3(4) . . ?
B11 B12 B7 59.2(4) . . ?
B10 B12 B8 106.2(5) . . ?
B9 B12 B8 58.4(4) . . ?
B11 B12 B8 106.6(4) . . ?
B7 B12 B8 59.1(3) . . ?

_refine_diff_density_max         0.191
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.037

_shelxl_version_number           2014/6



