# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2091154'
loop_
_audit_author_name
_audit_author_address
Qiu
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H21 B10 I'
_chemical_formula_sum            'C16 H21 B10 I'
_chemical_formula_weight         448.33
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4175(2)
_cell_length_b                   12.4824(2)
_cell_length_c                   10.4064(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.7741(9)
_cell_angle_gamma                90
_cell_volume                     1000.62(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9443
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.99
_cell_measurement_theta_min      4.04
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.488
_exptl_absorpt_coefficient_mu    8.382
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1506 before and 0.0807 after correction. The Ratio of minimum to maximum transmission is 0.7195. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10927
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.962
_diffrn_reflns_theta_min         4.038
_diffrn_ambient_temperature      170.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.742
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                3245
_reflns_number_total             3331
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 1247 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.075(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0046P)²+0.0513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16)
2.b Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B4(H4A), B5(H5), B6(H6A), B8(H8A), B9(H9A), B10(H10A),
 B11(H11), B12(H12A)
;
_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
I1 I 0.72577(3) 0.62141(5) 0.30493(2) 0.03022(10) Uani 1 1 d . . . . .
C1 C 0.5220(6) 0.8299(4) 0.1101(4) 0.0238(10) Uani 1 1 d . . . . .
H1 H 0.655864 0.850190 0.119703 0.029 Uiso 1 1 calc R . . . .
C2 C 0.4716(5) 0.8375(4) 0.2466(4) 0.0183(9) Uani 1 1 d . . . . .
H2 H 0.569549 0.862966 0.351969 0.022 Uiso 1 1 calc R . . . .
C3 C 0.3258(5) 0.6869(4) 0.3809(4) 0.0173(9) Uani 1 1 d . . . . .
C4 C 0.2151(5) 0.6063(5) 0.3641(4) 0.0184(12) Uani 1 1 d . . . . .
H4 H 0.150759 0.586516 0.268944 0.022 Uiso 1 1 calc R . . . .
C5 C 0.1739(5) 0.5421(4) 0.4657(4) 0.0179(9) Uani 1 1 d . . . . .
C6 C 0.0983(5) 0.4421(4) 0.4226(4) 0.0233(10) Uani 1 1 d . . . . .
H6 H 0.081764 0.416490 0.332087 0.028 Uiso 1 1 calc R . . . .
C7 C 0.0467(5) 0.3791(4) 0.5081(5) 0.0278(11) Uani 1 1 d . . . . .
H7 H -0.002619 0.310423 0.477153 0.033 Uiso 1 1 calc R . . . .
C8 C 0.0675(5) 0.4167(4) 0.6391(5) 0.0290(11) Uani 1 1 d . . . . .
H8 H 0.031576 0.374085 0.698213 0.035 Uiso 1 1 calc R . . . .
C9 C 0.1401(6) 0.5159(4) 0.6835(5) 0.0277(11) Uani 1 1 d . . . . .
H9 H 0.153709 0.541476 0.773337 0.033 Uiso 1 1 calc R . . . .
C10 C 0.1936(5) 0.5788(4) 0.5990(4) 0.0228(10) Uani 1 1 d . . . . .
H10 H 0.243907 0.646995 0.631187 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4521(5) 0.7262(4) 0.5206(4) 0.0182(9) Uani 1 1 d . . . . .
C12 C 0.5814(5) 0.6587(4) 0.6079(4) 0.0252(11) Uani 1 1 d . . . . .
H12 H 0.587575 0.587211 0.578954 0.030 Uiso 1 1 calc R . . . .
C13 C 0.7023(6) 0.6940(4) 0.7373(4) 0.0278(11) Uani 1 1 d . . . . .
H13 H 0.790211 0.646906 0.796084 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6934(6) 0.7977(5) 0.7794(4) 0.0287(12) Uani 1 1 d . . . . .
H14 H 0.776306 0.822204 0.867265 0.034 Uiso 1 1 calc R . . . .
C15 C 0.5661(6) 0.8655(4) 0.6957(4) 0.0240(10) Uani 1 1 d . . . . .
H15 H 0.560172 0.936562 0.726196 0.029 Uiso 1 1 calc R . . . .
C16 C 0.4452(5) 0.8309(4) 0.5658(4) 0.0209(10) Uani 1 1 d . . . . .
H16 H 0.357769 0.878537 0.507724 0.025 Uiso 1 1 calc R . . . .
B3 B 0.4977(6) 0.7127(4) 0.1876(5) 0.0197(10) Uani 1 1 d . . . . .
B4 B 0.4165(7) 0.7278(5) 0.0024(5) 0.0249(12) Uani 1 1 d . . . . .
H4A H 0.469494 0.679247 -0.061866 0.030 Uiso 1 1 calc R . . . .
B5 B 0.3522(7) 0.8634(5) -0.0406(5) 0.0285(12) Uani 1 1 d . . . . .
H5 H 0.363269 0.903331 -0.132947 0.034 Uiso 1 1 calc R . . . .
B6 B 0.3935(6) 0.9352(5) 0.1175(5) 0.0221(11) Uani 1 1 d . . . . .
H6A H 0.432870 1.021583 0.130896 0.027 Uiso 1 1 calc R . . . .
B7 B 0.3258(6) 0.7403(4) 0.2431(5) 0.0177(10) Uani 1 1 d . . . . .
B8 B 0.2850(6) 0.6701(5) 0.0826(4) 0.0205(10) Uani 1 1 d . . . . .
H8A H 0.249251 0.583116 0.070629 0.025 Uiso 1 1 calc R . . . .
B9 B 0.1937(7) 0.7643(5) -0.0596(5) 0.0260(12) Uani 1 1 d . . . . .
H9A H 0.096957 0.738911 -0.165504 0.031 Uiso 1 1 calc R . . . .
B10 B 0.1800(7) 0.8921(5) 0.0124(5) 0.0243(11) Uani 1 1 d . . . . .
H10A H 0.074830 0.950884 -0.045243 0.029 Uiso 1 1 calc R . . . .
B11 B 0.2625(6) 0.8776(5) 0.1976(5) 0.0200(11) Uani 1 1 d . . . . .
H11 H 0.213982 0.927452 0.263665 0.024 Uiso 1 1 calc R . . . .
B12 B 0.1379(6) 0.7725(5) 0.0877(5) 0.0201(11) Uani 1 1 d . . . . .
H12A H 0.004155 0.752509 0.078779 0.024 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
I1 B3 2.141(5) . ?
C1 C2 1.641(5) . ?
C1 B3 1.721(7) . ?
C1 B4 1.693(7) . ?
C1 B5 1.694(7) . ?
C1 B6 1.724(7) . ?
C2 B3 1.721(7) . ?
C2 B6 1.736(7) . ?
C2 B7 1.715(7) . ?
C2 B11 1.698(6) . ?
C3 C4 1.335(7) . ?
C3 C11 1.496(5) . ?
C3 B7 1.581(6) . ?
C4 C5 1.474(6) . ?
C5 C6 1.391(6) . ?
C5 C10 1.406(6) . ?
C6 C7 1.382(6) . ?
C7 C8 1.385(7) . ?
C8 C9 1.376(7) . ?
C9 C10 1.382(6) . ?
C11 C12 1.387(6) . ?
C11 C16 1.397(6) . ?
C12 C13 1.392(6) . ?
C13 C14 1.378(8) . ?
C14 C15 1.368(7) . ?
C15 C16 1.393(6) . ?
B3 B4 1.776(7) . ?
B3 B7 1.795(6) . ?
B3 B8 1.762(6) . ?
B4 B5 1.778(8) . ?
B4 B8 1.784(7) . ?
B4 B9 1.779(7) . ?
B5 B6 1.781(7) . ?
B5 B9 1.771(8) . ?
B5 B10 1.782(7) . ?
B6 B10 1.769(7) . ?
B6 B11 1.779(7) . ?
B7 B8 1.794(7) . ?
B7 B11 1.800(8) . ?
B7 B12 1.793(6) . ?
B8 B9 1.801(7) . ?
B8 B12 1.795(7) . ?
B9 B10 1.786(8) . ?
B9 B12 1.778(6) . ?
B10 B11 1.774(6) . ?
B10 B12 1.787(7) . ?
B11 B12 1.778(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
C2 C1 B3 61.5(3) . . ?
C2 C1 B4 111.6(3) . . ?
C2 C1 B5 111.8(3) . . ?
C2 C1 B6 62.0(3) . . ?
B3 C1 B6 115.6(3) . . ?
B4 C1 B3 62.7(3) . . ?
B4 C1 B5 63.3(3) . . ?
B4 C1 B6 115.6(4) . . ?
B5 C1 B3 115.4(4) . . ?
B5 C1 B6 62.8(3) . . ?
C1 C2 B3 61.5(3) . . ?
C1 C2 B6 61.3(3) . . ?
C1 C2 B7 111.9(3) . . ?
C1 C2 B11 110.8(3) . . ?
B3 C2 B6 115.0(3) . . ?
B7 C2 B3 63.0(3) . . ?
B7 C2 B6 115.9(3) . . ?
B11 C2 B3 115.2(4) . . ?
B11 C2 B6 62.4(3) . . ?
B11 C2 B7 63.6(3) . . ?
C4 C3 C11 124.0(4) . . ?
C4 C3 B7 117.0(3) . . ?
C11 C3 B7 118.9(4) . . ?
C3 C4 C5 132.0(4) . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C10 117.8(4) . . ?
C10 C5 C4 124.2(4) . . ?
C7 C6 C5 121.7(4) . . ?
C6 C7 C8 119.5(5) . . ?
C9 C8 C7 119.9(4) . . ?
C8 C9 C10 120.8(4) . . ?
C9 C10 C5 120.3(4) . . ?
C12 C11 C3 120.0(4) . . ?
C12 C11 C16 118.4(4) . . ?
C16 C11 C3 121.6(4) . . ?
C11 C12 C13 121.1(5) . . ?
C14 C13 C12 119.5(4) . . ?
C15 C14 C13 120.5(4) . . ?
C14 C15 C16 120.2(5) . . ?
C15 C16 C11 120.2(4) . . ?
C1 B3 I1 118.1(3) . . ?
C1 B3 B4 57.9(3) . . ?
C1 B3 B7 104.5(3) . . ?
C1 B3 B8 104.4(3) . . ?
C2 B3 I1 119.5(3) . . ?
C2 B3 C1 56.9(3) . . ?
C2 B3 B4 104.1(4) . . ?
C2 B3 B7 58.4(3) . . ?
C2 B3 B8 104.5(3) . . ?
B4 B3 I1 122.7(3) . . ?
B4 B3 B7 108.7(3) . . ?
B7 B3 I1 124.9(3) . . ?
B8 B3 I1 130.2(3) . . ?
B8 B3 B4 60.6(3) . . ?
B8 B3 B7 60.5(3) . . ?
C1 B4 B3 59.4(3) . . ?
C1 B4 B5 58.4(3) . . ?
C1 B4 B8 104.6(3) . . ?
C1 B4 B9 104.0(4) . . ?
B3 B4 B5 108.6(4) . . ?
B3 B4 B8 59.3(3) . . ?
B3 B4 B9 108.0(3) . . ?
B5 B4 B8 108.6(4) . . ?
B5 B4 B9 59.7(3) . . ?
B9 B4 B8 60.8(3) . . ?
C1 B5 B4 58.3(3) . . ?
C1 B5 B6 59.4(3) . . ?
C1 B5 B9 104.3(4) . . ?
C1 B5 B10 104.5(3) . . ?
B4 B5 B6 108.7(4) . . ?
B4 B5 B10 108.5(4) . . ?
B6 B5 B10 59.5(3) . . ?
B9 B5 B4 60.2(3) . . ?
B9 B5 B6 108.2(3) . . ?
B9 B5 B10 60.4(3) . . ?
C1 B6 C2 56.6(3) . . ?
C1 B6 B5 57.8(3) . . ?
C1 B6 B10 103.8(4) . . ?
C1 B6 B11 103.3(4) . . ?
C2 B6 B5 103.5(4) . . ?
C2 B6 B10 103.8(4) . . ?
C2 B6 B11 57.8(3) . . ?
B10 B6 B5 60.3(3) . . ?
B10 B6 B11 60.0(3) . . ?
B11 B6 B5 107.6(4) . . ?
C2 B7 B3 58.6(3) . . ?
C2 B7 B8 103.4(3) . . ?
C2 B7 B11 57.7(3) . . ?
C2 B7 B12 102.9(3) . . ?
C3 B7 C2 122.7(4) . . ?
C3 B7 B3 120.4(4) . . ?
C3 B7 B8 124.7(4) . . ?
C3 B7 B11 122.2(4) . . ?
C3 B7 B12 126.2(4) . . ?
B3 B7 B11 106.8(3) . . ?
B8 B7 B3 58.8(3) . . ?
B8 B7 B11 107.1(3) . . ?
B8 B7 B12 60.1(3) . . ?
B12 B7 B3 106.5(3) . . ?
B12 B7 B11 59.3(3) . . ?
B3 B8 B4 60.1(3) . . ?
B3 B8 B7 60.6(3) . . ?
B3 B8 B9 107.6(4) . . ?
B3 B8 B12 107.9(4) . . ?
B4 B8 B7 108.5(4) . . ?
B4 B8 B9 59.5(3) . . ?
B4 B8 B12 107.0(4) . . ?
B7 B8 B9 107.7(4) . . ?
B7 B8 B12 60.0(3) . . ?
B12 B8 B9 59.2(3) . . ?
B4 B9 B8 59.8(3) . . ?
B4 B9 B10 108.3(4) . . ?
B5 B9 B4 60.1(3) . . ?
B5 B9 B8 108.1(3) . . ?
B5 B9 B10 60.1(3) . . ?
B5 B9 B12 108.2(4) . . ?
B10 B9 B8 108.5(3) . . ?
B12 B9 B4 108.0(3) . . ?
B12 B9 B8 60.2(3) . . ?
B12 B9 B10 60.2(3) . . ?
B5 B10 B9 59.5(3) . . ?
B5 B10 B12 107.3(4) . . ?
B6 B10 B5 60.2(3) . . ?
B6 B10 B9 108.1(4) . . ?
B6 B10 B11 60.3(3) . . ?
B6 B10 B12 108.3(3) . . ?
B9 B10 B12 59.7(3) . . ?
B11 B10 B5 107.7(3) . . ?
B11 B10 B9 107.5(4) . . ?
B11 B10 B12 59.9(3) . . ?
C2 B11 B6 59.8(3) . . ?
C2 B11 B7 58.6(3) . . ?
C2 B11 B10 105.1(3) . . ?
C2 B11 B12 104.3(4) . . ?
B6 B11 B7 109.6(3) . . ?
B10 B11 B6 59.7(3) . . ?
B10 B11 B7 109.2(4) . . ?
B10 B11 B12 60.4(3) . . ?
B12 B11 B6 108.3(3) . . ?
B12 B11 B7 60.2(3) . . ?
B7 B12 B8 60.0(3) . . ?
B9 B12 B7 108.8(3) . . ?
B9 B12 B8 60.6(3) . . ?
B9 B12 B10 60.1(3) . . ?
B9 B12 B11 107.7(4) . . ?
B10 B12 B7 108.9(4) . . ?
B10 B12 B8 108.7(3) . . ?
B11 B12 B7 60.5(3) . . ?
B11 B12 B8 108.0(3) . . ?
B11 B12 B10 59.7(3) . . ?

_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_7j
_database_code_depnum_ccdc_archive 'CCDC 2091157'
loop_
_audit_author_name
_audit_author_address
Qiu
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H52 B10'
_chemical_formula_sum            'C42 H52 B10'
_chemical_formula_weight         664.93
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.1538(2)
_cell_length_b                   18.8590(3)
_cell_length_c                   17.6061(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.4670(10)
_cell_angle_gamma                90
_cell_volume                     3980.51(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1382 before and 0.0671 after correction. The Ratio of minimum to maximum transmission is 0.8308. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43062
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.938
_diffrn_reflns_theta_min         3.801
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5986
_reflns_number_total             7535
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7535
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.452
_refine_ls_shift/su_max          0.001
_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          0.1641
_refine_ls_wR_factor_ref         0.1798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2. Restrained distances
 C44-C43 = C43-C37 = C38-C37 = C42-C37 = C47-C37 = C47-C46 = C42-C41 = C40-C41
 = C46-C45 = C44-C45 = C40-C39 = C39-C38
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim
C46 \\sim C47: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C40 \\sim C44 \\sim C45 \\sim C46: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C39 \\sim C40 \\sim C41 \\sim C44 \\sim C45 \\sim C46: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C40 \\sim C45: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(C45) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C45) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: H37(0.5) H37A(0.5) C38(0.5) H38A(0.5) H38B(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5)
 H42A(0.5) H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5)
 C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5) C47(0.5) H47A(0.5)
 H47B(0.5)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C37(H37), C37(H37A)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
5.d Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B3(H3), B6(H6A), B8(H8A), B9(H9A), B10(H10A), B12(H12A)
;
_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
C1 C 0.58944(13) 0.27922(8) 0.56781(9) 0.0209(4) Uani 1 1 d . . . . .
H1 H 0.570180 0.309310 0.512370 0.025 Uiso 1 1 calc R . . . .
C2 C 0.49036(13) 0.23827(8) 0.60393(9) 0.0222(4) Uani 1 1 d . . . . .
H2 H 0.401523 0.239552 0.574204 0.027 Uiso 1 1 calc R . . . .
C3 C 0.75230(13) 0.38555(8) 0.62823(9) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.81964(13) 0.40953(8) 0.69131(9) 0.0251(4) Uani 1 1 d . . . . .
H4 H 0.822115 0.380359 0.735557 0.030 Uiso 1 1 calc R . . . .
C5 C 0.89029(14) 0.47344(8) 0.70343(9) 0.0265(4) Uani 1 1 d . . . . .
C6 C 0.86664(16) 0.53672(9) 0.66313(10) 0.0325(4) Uani 1 1 d . . . . .
H6 H 0.801216 0.540239 0.625487 0.039 Uiso 1 1 calc R . . . .
C7 C 0.93699(18) 0.59426(10) 0.67721(11) 0.0419(5) Uani 1 1 d . . . . .
H7 H 0.919358 0.637222 0.649718 0.050 Uiso 1 1 calc R . . . .
C8 C 1.03298(18) 0.58966(11) 0.73115(12) 0.0452(5) Uani 1 1 d . . . . .
H8 H 1.082450 0.628915 0.739708 0.054 Uiso 1 1 calc R . . . .
C9 C 1.05668(18) 0.52846(11) 0.77222(12) 0.0471(5) Uani 1 1 d . . . . .
H9 H 1.122288 0.525536 0.809769 0.056 Uiso 1 1 calc R . . . .
C10 C 0.98568(16) 0.47072(10) 0.75946(10) 0.0371(5) Uani 1 1 d . . . . .
H10 H 1.002122 0.428854 0.789164 0.045 Uiso 1 1 calc R . . . .
C11 C 0.74236(14) 0.41987(8) 0.55094(9) 0.0231(4) Uani 1 1 d . . . . .
C12 C 0.63926(15) 0.43932(9) 0.50927(9) 0.0293(4) Uani 1 1 d . . . . .
H12 H 0.574058 0.434876 0.532168 0.035 Uiso 1 1 calc R . . . .
C13 C 0.63066(17) 0.46517(9) 0.43457(10) 0.0380(5) Uani 1 1 d . . . . .
H13 H 0.559667 0.478097 0.406942 0.046 Uiso 1 1 calc R . . . .
C14 C 0.72382(19) 0.47220(10) 0.40031(10) 0.0425(5) Uani 1 1 d . . . . .
H14 H 0.717238 0.488670 0.348763 0.051 Uiso 1 1 calc R . . . .
C15 C 0.82728(18) 0.45506(10) 0.44160(10) 0.0384(5) Uani 1 1 d . . . . .
H15 H 0.892368 0.461108 0.418903 0.046 Uiso 1 1 calc R . . . .
C16 C 0.83624(16) 0.42909(9) 0.51603(10) 0.0301(4) Uani 1 1 d . . . . .
H16 H 0.907730 0.417354 0.543744 0.036 Uiso 1 1 calc R . . . .
C17 C 0.80376(13) 0.23485(8) 0.52919(9) 0.0222(4) Uani 1 1 d . . . . .
H17 H 0.861811 0.270051 0.551319 0.027 Uiso 1 1 calc R . . . .
C18 C 0.86380(14) 0.16320(9) 0.52937(10) 0.0286(4) Uani 1 1 d . . . . .
H18A H 0.893461 0.149583 0.583149 0.034 Uiso 1 1 calc R . . . .
H18B H 0.809525 0.126503 0.507376 0.034 Uiso 1 1 calc R . . . .
C19 C 0.95938(16) 0.16552(10) 0.48315(11) 0.0374(5) Uani 1 1 d . . . . .
H19A H 1.018611 0.197364 0.509152 0.045 Uiso 1 1 calc R . . . .
H19B H 0.991626 0.117456 0.481412 0.045 Uiso 1 1 calc R . . . .
C20 C 0.92045(16) 0.19165(11) 0.40138(10) 0.0384(5) Uani 1 1 d . . . . .
H20A H 0.869580 0.156168 0.372852 0.046 Uiso 1 1 calc R . . . .
H20B H 0.985646 0.196928 0.374742 0.046 Uiso 1 1 calc R . . . .
C21 C 0.86030(16) 0.26246(10) 0.40119(10) 0.0355(5) Uani 1 1 d . . . . .
H21A H 0.832314 0.276780 0.347382 0.043 Uiso 1 1 calc R . . . .
H21B H 0.913565 0.299102 0.424735 0.043 Uiso 1 1 calc R . . . .
C22 C 0.76263(14) 0.25834(10) 0.44566(9) 0.0277(4) Uani 1 1 d . . . . .
H22A H 0.706668 0.224090 0.420230 0.033 Uiso 1 1 calc R . . . .
H22B H 0.726411 0.305374 0.445483 0.033 Uiso 1 1 calc R . . . .
C23 C 0.41735(13) 0.24271(8) 0.75225(9) 0.0226(4) Uani 1 1 d . . . . .
C24 C 0.44022(14) 0.21863(9) 0.82484(9) 0.0271(4) Uani 1 1 d . . . . .
H24 H 0.512916 0.199927 0.840807 0.033 Uiso 1 1 calc R . . . .
C25 C 0.36466(14) 0.21797(9) 0.88286(9) 0.0262(4) Uani 1 1 d . . . . .
C26 C 0.35790(15) 0.15758(9) 0.92743(9) 0.0303(4) Uani 1 1 d . . . . .
H26 H 0.401942 0.117258 0.920307 0.036 Uiso 1 1 calc R . . . .
C27 C 0.28737(15) 0.15553(10) 0.98234(10) 0.0348(4) Uani 1 1 d . . . . .
H27 H 0.282601 0.113710 1.011695 0.042 Uiso 1 1 calc R . . . .
C28 C 0.22442(15) 0.21427(11) 0.99408(10) 0.0360(5) Uani 1 1 d . . . . .
H28 H 0.176190 0.212931 1.031387 0.043 Uiso 1 1 calc R . . . .
C29 C 0.23189(15) 0.27483(10) 0.95142(10) 0.0352(5) Uani 1 1 d . . . . .
H29 H 0.189031 0.315374 0.959749 0.042 Uiso 1 1 calc R . . . .
C30 C 0.30141(15) 0.27708(10) 0.89647(10) 0.0321(4) Uani 1 1 d . . . . .
H30 H 0.306106 0.319295 0.867734 0.038 Uiso 1 1 calc R . . . .
C31 C 0.30204(13) 0.26753(9) 0.71966(9) 0.0232(4) Uani 1 1 d . . . . .
C32 C 0.21348(14) 0.21976(9) 0.71078(10) 0.0290(4) Uani 1 1 d . . . . .
H32 H 0.227656 0.171050 0.722179 0.035 Uiso 1 1 calc R . . . .
C33 C 0.10538(15) 0.24205(10) 0.68569(10) 0.0342(4) Uani 1 1 d . . . . .
H33 H 0.046092 0.208627 0.679568 0.041 Uiso 1 1 calc R . . . .
C34 C 0.08322(16) 0.31253(10) 0.66951(11) 0.0370(5) Uani 1 1 d . . . . .
H34 H 0.008653 0.328022 0.653416 0.044 Uiso 1 1 calc R . . . .
C35 C 0.16994(15) 0.36047(10) 0.67681(11) 0.0366(5) Uani 1 1 d . . . . .
H35 H 0.154985 0.409036 0.665053 0.044 Uiso 1 1 calc R . . . .
C36 C 0.27890(14) 0.33833(9) 0.70120(10) 0.0294(4) Uani 1 1 d . . . . .
H36 H 0.338103 0.371726 0.705334 0.035 Uiso 1 1 calc R . . . .
C37 C 0.45589(15) 0.09515(9) 0.65040(11) 0.0371(5) Uani 1 1 d D U . . .
H37 H 0.392953 0.100685 0.680053 0.044 Uiso 0.5 1 calc R . P A 1
H37A H 0.414000 0.121266 0.686016 0.044 Uiso 0.5 1 calc R . P B 2
B3 B 0.54420(15) 0.31539(9) 0.64646(10) 0.0208(4) Uani 1 1 d . . . . .
H3 H 0.497184 0.366462 0.646490 0.025 Uiso 1 1 calc R . . . .
B4 B 0.68847(15) 0.31364(9) 0.63754(10) 0.0198(4) Uani 1 1 d . . . . .
B5 B 0.71341(15) 0.23424(9) 0.58500(10) 0.0203(4) Uani 1 1 d . . . . .
B6 B 0.58287(15) 0.18872(10) 0.56209(11) 0.0241(4) Uani 1 1 d . . . . .
H6A H 0.561111 0.157824 0.507348 0.029 Uiso 1 1 calc R . . . .
B7 B 0.51423(15) 0.24071(9) 0.70228(10) 0.0201(4) Uani 1 1 d . . . . .
B8 B 0.64356(15) 0.28626(9) 0.72482(10) 0.0201(4) Uani 1 1 d . . . . .
H8A H 0.663979 0.318285 0.778872 0.024 Uiso 1 1 calc R . . . .
B9 B 0.74683(15) 0.23652(9) 0.68708(10) 0.0199(4) Uani 1 1 d . . . . .
H9A H 0.835836 0.235681 0.716494 0.024 Uiso 1 1 calc R . . . .
B10 B 0.68110(16) 0.15986(9) 0.64013(11) 0.0231(4) Uani 1 1 d . . . . .
H10A H 0.726194 0.108256 0.638303 0.028 Uiso 1 1 calc R . . . .
B11 B 0.53661(16) 0.16136(9) 0.64891(11) 0.0245(4) Uani 1 1 d . . . . .
B12 B 0.64052(15) 0.19200(9) 0.72636(10) 0.0217(4) Uani 1 1 d . . . . .
H12A H 0.659681 0.161666 0.781650 0.026 Uiso 1 1 calc R . . . .
C38 C 0.4265(4) 0.0600(2) 0.5653(2) 0.0425(10) Uani 0.5 1 d D U P C 1
H38A H 0.394649 0.096764 0.527808 0.051 Uiso 0.5 1 calc R . P C 1
H38B H 0.495817 0.042074 0.549376 0.051 Uiso 0.5 1 calc R . P C 1
C39 C 0.3432(4) -0.0008(3) 0.5643(3) 0.0585(12) Uani 0.5 1 d D U P C 1
H39A H 0.268707 0.021597 0.558721 0.070 Uiso 0.5 1 calc R . P C 1
H39B H 0.345231 -0.026954 0.515728 0.070 Uiso 0.5 1 calc R . P C 1
C40 C 0.3448(5) -0.0498(4) 0.6182(4) 0.0648(15) Uani 0.5 1 d D U P C 1
H40A H 0.339645 -0.097681 0.594979 0.078 Uiso 0.5 1 calc R . P C 1
H40B H 0.281055 -0.043126 0.646032 0.078 Uiso 0.5 1 calc R . P C 1
C41 C 0.4520(4) -0.0416(3) 0.6720(3) 0.0580(12) Uani 0.5 1 d D U P C 1
H41A H 0.496892 -0.084811 0.667914 0.070 Uiso 0.5 1 calc R . P C 1
H41B H 0.434768 -0.040297 0.725044 0.070 Uiso 0.5 1 calc R . P C 1
C42 C 0.5255(3) 0.02263(19) 0.6622(3) 0.0452(10) Uani 0.5 1 d D U P C 1
H42A H 0.563094 0.014777 0.617156 0.054 Uiso 0.5 1 calc R . P C 1
H42B H 0.583879 0.027026 0.708326 0.054 Uiso 0.5 1 calc R . P C 1
C43 C 0.3573(3) 0.0885(2) 0.5964(2) 0.0411(9) Uani 0.5 1 d D U P C 2
H43A H 0.377497 0.086435 0.544243 0.049 Uiso 0.5 1 calc R . P C 2
H43B H 0.311652 0.131595 0.599021 0.049 Uiso 0.5 1 calc R . P C 2
C44 C 0.2855(3) 0.0232(2) 0.6074(3) 0.0483(10) Uani 0.5 1 d D U P C 2
H44A H 0.229121 0.014947 0.560840 0.058 Uiso 0.5 1 calc R . P C 2
H44B H 0.246563 0.029926 0.652020 0.058 Uiso 0.5 1 calc R . P C 2
C45 C 0.3764(5) -0.0467(3) 0.6229(4) 0.0559(12) Uani 0.5 1 d D U P C 2
H45A H 0.340350 -0.093881 0.619677 0.067 Uiso 0.5 1 calc R . P C 2
H45B H 0.438239 -0.044870 0.592680 0.067 Uiso 0.5 1 calc R . P C 2
C46 C 0.4062(5) -0.0165(2) 0.7062(2) 0.0564(12) Uani 0.5 1 d D U P C 2
H46A H 0.337592 0.000411 0.723981 0.068 Uiso 0.5 1 calc R . P C 2
H46B H 0.439693 -0.054280 0.741667 0.068 Uiso 0.5 1 calc R . P C 2
C47 C 0.4883(4) 0.0446(2) 0.7069(2) 0.0436(10) Uani 0.5 1 d D U P C 2
H47A H 0.497768 0.067982 0.757878 0.052 Uiso 0.5 1 calc R . P C 2
H47B H 0.561699 0.025217 0.699958 0.052 Uiso 0.5 1 calc R . P C 2


_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 H1 1.1200 . ?
C1 C2 1.644(2) . ?
C1 B3 1.713(2) . ?
C1 B4 1.700(2) . ?
C1 B5 1.712(2) . ?
C1 B6 1.711(2) . ?
C2 H2 1.1200 . ?
C2 B3 1.715(2) . ?
C2 B6 1.718(2) . ?
C2 B7 1.709(2) . ?
C2 B11 1.703(2) . ?
C3 C4 1.345(2) . ?
C3 C11 1.494(2) . ?
C3 B4 1.584(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.475(2) . ?
C5 C6 1.394(2) . ?
C5 C10 1.394(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 C16 1.393(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(2) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.535(2) . ?
C17 C22 1.539(2) . ?
C17 B5 1.590(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.342(2) . ?
C23 C31 1.499(2) . ?
C23 B7 1.582(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.482(2) . ?
C25 C26 1.393(2) . ?
C25 C30 1.397(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(2) . ?
C31 C36 1.392(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(2) . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C37 H37A 1.0000 . ?
C37 B11 1.591(2) . ?
C37 C38 1.624(4) . ?
C37 C42 1.603(4) . ?
C37 C43 1.407(4) . ?
C37 C47 1.386(4) . ?
B3 H3 1.1200 . ?
B3 B4 1.786(3) . ?
B3 B7 1.789(2) . ?
B3 B8 1.765(2) . ?
B4 B5 1.812(2) . ?
B4 B8 1.789(2) . ?
B4 B9 1.782(2) . ?
B5 B6 1.791(3) . ?
B5 B9 1.777(2) . ?
B5 B10 1.786(2) . ?
B6 H6A 1.1200 . ?
B6 B10 1.752(3) . ?
B6 B11 1.789(3) . ?
B7 B8 1.778(3) . ?
B7 B11 1.811(2) . ?
B7 B12 1.779(3) . ?
B8 H8A 1.1200 . ?
B8 B9 1.781(2) . ?
B8 B12 1.778(2) . ?
B9 H9A 1.1200 . ?
B9 B10 1.787(3) . ?
B9 B12 1.774(2) . ?
B10 H10A 1.1200 . ?
B10 B11 1.788(3) . ?
B10 B12 1.778(2) . ?
B11 B12 1.795(3) . ?
B12 H12A 1.1200 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.529(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.323(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.487(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.531(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.540(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.713(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.559(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.524(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

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 C1 H1 120.9 . . ?
C2 C1 B3 61.42(9) . . ?
C2 C1 B4 112.12(12) . . ?
C2 C1 B5 112.22(12) . . ?
C2 C1 B6 61.58(10) . . ?
B3 C1 H1 117.0 . . ?
B4 C1 H1 117.2 . . ?
B4 C1 B3 63.10(10) . . ?
B4 C1 B5 64.13(10) . . ?
B4 C1 B6 116.36(13) . . ?
B5 C1 H1 117.2 . . ?
B5 C1 B3 116.39(12) . . ?
B6 C1 H1 116.9 . . ?
B6 C1 B3 115.26(12) . . ?
B6 C1 B5 63.08(10) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 B3 61.28(9) . . ?
C1 C2 B6 61.12(9) . . ?
C1 C2 B7 111.48(12) . . ?
C1 C2 B11 111.91(12) . . ?
B3 C2 H2 117.1 . . ?
B3 C2 B6 114.75(12) . . ?
B6 C2 H2 117.4 . . ?
B7 C2 H2 117.6 . . ?
B7 C2 B3 62.99(10) . . ?
B7 C2 B6 115.80(13) . . ?
B11 C2 H2 117.1 . . ?
B11 C2 B3 116.49(13) . . ?
B11 C2 B6 63.07(10) . . ?
B11 C2 B7 64.13(10) . . ?
C4 C3 C11 123.62(14) . . ?
C4 C3 B4 116.37(14) . . ?
C11 C3 B4 119.84(13) . . ?
C3 C4 H4 114.5 . . ?
C3 C4 C5 130.92(15) . . ?
C5 C4 H4 114.5 . . ?
C6 C5 C4 124.03(16) . . ?
C6 C5 C10 118.00(16) . . ?
C10 C5 C4 117.96(15) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.83(18) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.21(18) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.84(18) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.44(19) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.63(18) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C3 121.65(14) . . ?
C12 C11 C16 117.77(15) . . ?
C16 C11 C3 120.44(15) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.77(17) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.66(18) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.35(17) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.18(18) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.22(18) . . ?
C15 C16 H16 119.4 . . ?
C18 C17 H17 106.2 . . ?
C18 C17 C22 109.57(13) . . ?
C18 C17 B5 111.64(13) . . ?
C22 C17 H17 106.2 . . ?
C22 C17 B5 116.37(14) . . ?
B5 C17 H17 106.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 112.16(14) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.63(15) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.15(14) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.57(15) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C17 C22 H22A 109.6 . . ?
C17 C22 H22B 109.6 . . ?
C21 C22 C17 110.29(14) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C31 120.29(14) . . ?
C24 C23 B7 117.72(15) . . ?
C31 C23 B7 121.94(14) . . ?
C23 C24 H24 116.4 . . ?
C23 C24 C25 127.22(16) . . ?
C25 C24 H24 116.4 . . ?
C26 C25 C24 119.72(15) . . ?
C26 C25 C30 118.08(15) . . ?
C30 C25 C24 122.17(15) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.87(17) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.04(17) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.70(16) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.54(17) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.74(17) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C23 119.84(14) . . ?
C36 C31 C23 121.94(15) . . ?
C36 C31 C32 118.14(16) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.07(16) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.23(17) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.57(17) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.51(17) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.45(17) . . ?
C35 C36 H36 119.8 . . ?
B11 C37 H37 117.0 . . ?
B11 C37 H37A 90.2 . . ?
B11 C37 C38 110.33(17) . . ?
B11 C37 C42 110.99(18) . . ?
C38 C37 H37 117.0 . . ?
C42 C37 H37 117.0 . . ?
C42 C37 C38 78.7(2) . . ?
C43 C37 H37A 90.2 . . ?
C43 C37 B11 121.2(2) . . ?
C47 C37 H37A 90.2 . . ?
C47 C37 B11 116.6(2) . . ?
C47 C37 C43 122.2(2) . . ?
C1 B3 C2 57.30(9) . . ?
C1 B3 H3 125.1 . . ?
C1 B3 B4 58.10(9) . . ?
C1 B3 B7 104.60(12) . . ?
C1 B3 B8 103.80(12) . . ?
C2 B3 H3 124.8 . . ?
C2 B3 B4 104.80(12) . . ?
C2 B3 B7 58.32(9) . . ?
C2 B3 B8 103.89(12) . . ?
B4 B3 H3 121.6 . . ?
B4 B3 B7 108.98(13) . . ?
B7 B3 H3 121.8 . . ?
B8 B3 H3 123.4 . . ?
B8 B3 B4 60.50(10) . . ?
B8 B3 B7 60.03(10) . . ?
C1 B4 B3 58.80(9) . . ?
C1 B4 B5 58.25(9) . . ?
C1 B4 B8 103.31(12) . . ?
C1 B4 B9 102.66(12) . . ?
C3 B4 C1 123.55(13) . . ?
C3 B4 B3 119.86(13) . . ?
C3 B4 B5 121.92(13) . . ?
C3 B4 B8 124.03(13) . . ?
C3 B4 B9 125.94(14) . . ?
B3 B4 B5 108.01(12) . . ?
B3 B4 B8 59.16(10) . . ?
B8 B4 B5 107.47(12) . . ?
B9 B4 B3 106.83(12) . . ?
B9 B4 B5 59.25(9) . . ?
B9 B4 B8 59.82(9) . . ?
C1 B5 B4 57.62(9) . . ?
C1 B5 B6 58.42(10) . . ?
C1 B5 B9 102.41(12) . . ?
C1 B5 B10 102.68(12) . . ?
C17 B5 C1 124.37(13) . . ?
C17 B5 B4 120.02(13) . . ?
C17 B5 B6 122.74(13) . . ?
C17 B5 B9 123.98(14) . . ?
C17 B5 B10 125.29(13) . . ?
B6 B5 B4 107.15(12) . . ?
B9 B5 B4 59.54(10) . . ?
B9 B5 B6 106.63(12) . . ?
B9 B5 B10 60.22(10) . . ?
B10 B5 B4 107.54(12) . . ?
B10 B5 B6 58.67(10) . . ?
C1 B6 C2 57.30(9) . . ?
C1 B6 B5 58.50(10) . . ?
C1 B6 H6A 124.9 . . ?
C1 B6 B10 104.16(12) . . ?
C1 B6 B11 104.80(12) . . ?
C2 B6 B5 105.11(12) . . ?
C2 B6 H6A 125.0 . . ?
C2 B6 B10 104.01(12) . . ?
C2 B6 B11 58.05(9) . . ?
B5 B6 H6A 121.2 . . ?
B10 B6 B5 60.53(10) . . ?
B10 B6 H6A 123.2 . . ?
B10 B6 B11 60.64(11) . . ?
B11 B6 B5 109.70(13) . . ?
B11 B6 H6A 121.5 . . ?
C2 B7 B3 58.69(9) . . ?
C2 B7 B8 103.63(11) . . ?
C2 B7 B11 57.78(10) . . ?
C2 B7 B12 102.92(12) . . ?
C23 B7 C2 123.12(14) . . ?
C23 B7 B3 121.62(13) . . ?
C23 B7 B8 125.17(13) . . ?
C23 B7 B11 119.82(13) . . ?
C23 B7 B12 124.86(13) . . ?
B3 B7 B11 107.69(12) . . ?
B8 B7 B3 59.32(10) . . ?
B8 B7 B11 108.20(12) . . ?
B8 B7 B12 59.99(10) . . ?
B12 B7 B3 106.97(12) . . ?
B12 B7 B11 59.98(10) . . ?
B3 B8 B4 60.33(10) . . ?
B3 B8 B7 60.65(10) . . ?
B3 B8 H8A 121.6 . . ?
B3 B8 B9 107.81(12) . . ?
B3 B8 B12 108.05(12) . . ?
B4 B8 H8A 121.2 . . ?
B7 B8 B4 109.34(12) . . ?
B7 B8 H8A 121.0 . . ?
B7 B8 B9 108.29(12) . . ?
B7 B8 B12 60.04(10) . . ?
B9 B8 B4 59.89(9) . . ?
B9 B8 H8A 122.0 . . ?
B12 B8 B4 108.16(12) . . ?
B12 B8 H8A 121.9 . . ?
B12 B8 B9 59.79(10) . . ?
B4 B9 H9A 120.9 . . ?
B4 B9 B10 108.80(13) . . ?
B5 B9 B4 61.20(10) . . ?
B5 B9 B8 109.41(12) . . ?
B5 B9 H9A 120.7 . . ?
B5 B9 B10 60.15(10) . . ?
B8 B9 B4 60.29(9) . . ?
B8 B9 H9A 121.4 . . ?
B8 B9 B10 108.05(12) . . ?
B10 B9 H9A 121.8 . . ?
B12 B9 B4 108.68(12) . . ?
B12 B9 B5 108.84(13) . . ?
B12 B9 B8 60.04(10) . . ?
B12 B9 H9A 121.5 . . ?
B12 B9 B10 59.91(10) . . ?
B5 B10 B9 59.63(9) . . ?
B5 B10 H10A 121.0 . . ?
B5 B10 B11 109.96(13) . . ?
B6 B10 B5 60.80(10) . . ?
B6 B10 B9 107.85(13) . . ?
B6 B10 H10A 121.4 . . ?
B6 B10 B11 60.71(11) . . ?
B6 B10 B12 108.35(13) . . ?
B9 B10 H10A 122.2 . . ?
B9 B10 B11 108.53(12) . . ?
B11 B10 H10A 120.6 . . ?
B12 B10 B5 108.24(12) . . ?
B12 B10 B9 59.67(10) . . ?
B12 B10 H10A 121.8 . . ?
B12 B10 B11 60.44(10) . . ?
C2 B11 B6 58.88(10) . . ?
C2 B11 B7 58.09(9) . . ?
C2 B11 B10 103.12(12) . . ?
C2 B11 B12 102.49(12) . . ?
C37 B11 C2 121.25(15) . . ?
C37 B11 B6 121.44(14) . . ?
C37 B11 B7 119.63(13) . . ?
C37 B11 B10 127.30(14) . . ?
C37 B11 B12 126.79(15) . . ?
B6 B11 B7 107.46(12) . . ?
B6 B11 B12 105.99(12) . . ?
B10 B11 B6 58.65(10) . . ?
B10 B11 B7 106.94(13) . . ?
B10 B11 B12 59.50(10) . . ?
B12 B11 B7 59.13(10) . . ?
B7 B12 B11 60.89(10) . . ?
B7 B12 H12A 121.2 . . ?
B8 B12 B7 59.96(10) . . ?
B8 B12 B11 108.90(13) . . ?
B8 B12 H12A 121.5 . . ?
B9 B12 B7 108.53(12) . . ?
B9 B12 B8 60.17(10) . . ?
B9 B12 B10 60.42(10) . . ?
B9 B12 B11 108.83(12) . . ?
B9 B12 H12A 121.3 . . ?
B10 B12 B7 108.79(13) . . ?
B10 B12 B8 108.56(12) . . ?
B10 B12 B11 60.06(10) . . ?
B10 B12 H12A 121.4 . . ?
B11 B12 H12A 121.0 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.2(3) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39A 105.9 . . ?
C38 C39 H39B 105.9 . . ?
H39A C39 H39B 106.2 . . ?
C40 C39 C38 125.8(4) . . ?
C40 C39 H39A 105.9 . . ?
C40 C39 H39B 105.9 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
C39 C40 C41 107.0(5) . . ?
H40A C40 H40B 108.6 . . ?
C41 C40 H40A 110.3 . . ?
C41 C40 H40B 110.3 . . ?
C40 C41 H41A 107.7 . . ?
C40 C41 H41B 107.7 . . ?
C40 C41 C42 118.4(4) . . ?
H41A C41 H41B 107.1 . . ?
C42 C41 H41A 107.7 . . ?
C42 C41 H41B 107.7 . . ?
C37 C42 H42A 109.1 . . ?
C37 C42 H42B 109.1 . . ?
C41 C42 C37 112.6(3) . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C37 C43 H43A 108.5 . . ?
C37 C43 H43B 108.5 . . ?
C37 C43 C44 115.1(3) . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C43 C44 C45 105.7(3) . . ?
H44A C44 H44B 108.7 . . ?
C45 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
C44 C45 H45A 114.5 . . ?
C44 C45 H45B 114.5 . . ?
H45A C45 H45B 111.6 . . ?
C46 C45 C44 85.0(4) . . ?
C46 C45 H45A 114.5 . . ?
C46 C45 H45B 114.5 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 C45 109.5(4) . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C37 C47 C46 113.9(3) . . ?
C37 C47 H47A 108.8 . . ?
C37 C47 H47B 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?

_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_5c
_database_code_depnum_ccdc_archive 'CCDC 2091156'
loop_
_audit_author_name
_audit_author_address
Qiu
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 B10 I2'
_chemical_formula_sum            'C30 H30 B10 I2'
_chemical_formula_weight         752.44
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   24.0553(4)
_cell_length_b                   10.9373(2)
_cell_length_c                   17.0806(3)
_cell_angle_alpha                90
_cell_angle_beta                 133.6760(10)
_cell_angle_gamma                90
_cell_volume                     3250.24(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      55.01
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.578
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    10.273
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1508 before and 0.0782 after correction. The Ratio of minimum to maximum transmission is 0.4963. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16868
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.987
_diffrn_reflns_theta_min         4.154
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2697
_reflns_number_total             3099
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+13.0924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
2.b Boron cage BH refined with riding coordinates:
 C1(H1), B3(H3A), B4(H4), B5(H5A)
;
_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
I1 I 0.70110(2) 0.61049(3) 0.35419(2) 0.03776(14) Uani 1 1 d . . . . .
C1 C 0.5274(2) 0.5133(4) 0.2378(3) 0.0190(8) Uani 1 1 d . . . . .
H1 H 0.546645 0.425096 0.229667 0.023 Uiso 1 1 calc R . . . .
C2 C 0.6250(2) 0.4580(4) 0.4626(3) 0.0228(9) Uani 1 1 d . . . . .
C3 C 0.6845(2) 0.5026(4) 0.5619(3) 0.0265(9) Uani 1 1 d . . . . .
H3 H 0.686687 0.589259 0.566483 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7468(2) 0.4396(5) 0.6645(3) 0.0281(9) Uani 1 1 d . . . . .
C5 C 0.7525(3) 0.3127(5) 0.6807(3) 0.0336(11) Uani 1 1 d . . . . .
H5 H 0.712797 0.260789 0.623258 0.040 Uiso 1 1 calc R . . . .
C6 C 0.8158(3) 0.2620(5) 0.7806(4) 0.0406(12) Uani 1 1 d . . . . .
H6 H 0.820141 0.175823 0.789990 0.049 Uiso 1 1 calc R . . . .
C7 C 0.8723(3) 0.3374(6) 0.8659(4) 0.0471(14) Uani 1 1 d . . . . .
H7 H 0.914721 0.303131 0.934497 0.057 Uiso 1 1 calc R . . . .
C8 C 0.8670(3) 0.4619(6) 0.8512(4) 0.0473(14) Uani 1 1 d . . . . .
H8 H 0.905999 0.513416 0.909856 0.057 Uiso 1 1 calc R . . . .
C9 C 0.8054(3) 0.5128(5) 0.7517(3) 0.0385(12) Uani 1 1 d . . . . .
H9 H 0.802871 0.598910 0.742680 0.046 Uiso 1 1 calc R . . . .
C10 C 0.6092(2) 0.3258(4) 0.4344(3) 0.0217(8) Uani 1 1 d . . . . .
C11 C 0.6465(2) 0.2627(4) 0.4116(3) 0.0300(10) Uani 1 1 d . . . . .
H11 H 0.681030 0.304714 0.411569 0.036 Uiso 1 1 calc R . . . .
C12 C 0.6339(3) 0.1379(5) 0.3888(4) 0.0393(12) Uani 1 1 d . . . . .
H12 H 0.660847 0.094932 0.375255 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5829(3) 0.0776(5) 0.3857(4) 0.0380(11) Uani 1 1 d . . . . .
H13 H 0.574813 -0.007666 0.370966 0.046 Uiso 1 1 calc R . . . .
C14 C 0.5430(3) 0.1396(5) 0.4040(4) 0.0372(11) Uani 1 1 d . . . . .
H14 H 0.506393 0.097364 0.399596 0.045 Uiso 1 1 calc R . . . .
C15 C 0.5559(2) 0.2641(4) 0.4290(3) 0.0293(10) Uani 1 1 d . . . . .
H15 H 0.528559 0.306510 0.442169 0.035 Uiso 1 1 calc R . . . .
B1 B 0.5895(3) 0.6334(4) 0.2984(4) 0.0234(10) Uani 1 1 d . . . . .
B2 B 0.5695(2) 0.5525(5) 0.3682(3) 0.0226(10) Uani 1 1 d . . . . .
B3 B 0.5683(3) 0.7140(5) 0.3655(4) 0.0263(10) Uani 1 1 d . . . . .
H3A H 0.613155 0.767697 0.441210 0.032 Uiso 1 1 calc R . . . .
B4 B 0.5298(3) 0.7641(5) 0.2363(4) 0.0252(10) Uani 1 1 d . . . . .
H4 H 0.549397 0.851195 0.227177 0.030 Uiso 1 1 calc R . . . .
B5 B 0.5064(3) 0.6330(4) 0.1569(4) 0.0242(10) Uani 1 1 d . . . . .
H5A H 0.511307 0.631212 0.096314 0.029 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
I1 B1 2.156(5) . ?
C1 C1 1.632(7) 2_655 ?
C1 H1 1.1200 . ?
C1 B1 1.701(6) . ?
C1 B2 1.751(6) 2_655 ?
C1 B2 1.747(6) . ?
C1 B5 1.708(6) . ?
C2 C3 1.345(6) . ?
C2 C10 1.487(6) . ?
C2 B2 1.574(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.471(6) . ?
C4 C5 1.403(7) . ?
C4 C9 1.395(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 C15 1.395(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(7) . ?
C15 H15 0.9500 . ?
B1 B2 1.796(7) . ?
B1 B3 1.776(7) . ?
B1 B4 1.768(7) . ?
B1 B5 1.779(7) . ?
B2 B3 1.766(7) . ?
B2 B5 1.792(6) 2_655 ?
B3 H3A 1.1200 . ?
B3 B4 1.791(7) . ?
B3 B4 1.796(7) 2_655 ?
B3 B5 1.791(7) 2_655 ?
B4 B4 1.790(9) 2_655 ?
B4 H4 1.1200 . ?
B4 B5 1.777(7) . ?
B5 H5A 1.1200 . ?

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 C1 H1 120.5 2_655 . ?
C1 C1 B1 111.7(3) 2_655 . ?
C1 C1 B2 62.1(3) 2_655 2_655 ?
C1 C1 B2 62.3(3) 2_655 . ?
C1 C1 B5 111.5(3) 2_655 . ?
B1 C1 H1 118.4 . . ?
B1 C1 B2 62.8(3) . . ?
B1 C1 B2 115.0(3) . 2_655 ?
B1 C1 B5 62.9(3) . . ?
B2 C1 H1 116.9 2_655 . ?
B2 C1 H1 116.4 . . ?
B2 C1 B2 116.4(3) . 2_655 ?
B5 C1 H1 118.4 . . ?
B5 C1 B2 62.4(3) . 2_655 ?
B5 C1 B2 115.5(3) . . ?
C3 C2 C10 124.9(4) . . ?
C3 C2 B2 117.7(4) . . ?
C10 C2 B2 117.4(3) . . ?
C2 C3 H3 114.6 . . ?
C2 C3 C4 130.8(4) . . ?
C4 C3 H3 114.6 . . ?
C5 C4 C3 125.4(4) . . ?
C9 C4 C3 116.8(4) . . ?
C9 C4 C5 117.9(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(5) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(5) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.1(5) . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C2 120.4(4) . . ?
C11 C10 C15 119.0(4) . . ?
C15 C10 C2 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 119.5(4) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C1 B1 I1 118.8(3) . . ?
C1 B1 B2 59.9(2) . . ?
C1 B1 B3 104.6(3) . . ?
C1 B1 B4 104.6(3) . . ?
C1 B1 B5 58.7(2) . . ?
B2 B1 I1 118.1(3) . . ?
B3 B1 I1 126.7(3) . . ?
B3 B1 B2 59.3(3) . . ?
B3 B1 B5 108.9(3) . . ?
B4 B1 I1 127.3(3) . . ?
B4 B1 B2 108.6(3) . . ?
B4 B1 B3 60.7(3) . . ?
B4 B1 B5 60.1(3) . . ?
B5 B1 I1 119.2(3) . . ?
B5 B1 B2 109.6(3) . . ?
C1 B2 C1 55.6(2) . 2_655 ?
C1 B2 B1 57.4(2) . . ?
C1 B2 B1 102.1(3) 2_655 . ?
C1 B2 B3 103.4(3) 2_655 . ?
C1 B2 B3 103.1(3) . . ?
C1 B2 B5 102.5(3) . 2_655 ?
C1 B2 B5 57.6(2) 2_655 2_655 ?
C2 B2 C1 118.7(4) . . ?
C2 B2 C1 118.7(4) . 2_655 ?
C2 B2 B1 125.3(3) . . ?
C2 B2 B3 132.1(3) . . ?
C2 B2 B5 124.8(3) . 2_655 ?
B3 B2 B1 59.8(3) . . ?
B3 B2 B5 60.4(3) . 2_655 ?
B5 B2 B1 107.1(3) 2_655 . ?
B1 B3 H3A 121.9 . . ?
B1 B3 B4 59.4(3) . . ?
B1 B3 B4 107.3(3) . 2_655 ?
B1 B3 B5 108.0(3) . 2_655 ?
B2 B3 B1 60.9(3) . . ?
B2 B3 H3A 120.6 . . ?
B2 B3 B4 108.9(3) . . ?
B2 B3 B4 108.5(3) . 2_655 ?
B2 B3 B5 60.5(3) . 2_655 ?
B4 B3 H3A 122.1 2_655 . ?
B4 B3 H3A 121.9 . . ?
B4 B3 B4 59.9(3) . 2_655 ?
B4 B3 B5 107.4(3) . 2_655 ?
B5 B3 H3A 122.0 2_655 . ?
B5 B3 B4 59.4(3) 2_655 2_655 ?
B1 B4 B3 59.9(3) . . ?
B1 B4 B3 108.3(3) . 2_655 ?
B1 B4 B4 107.9(3) . 2_655 ?
B1 B4 H4 121.7 . . ?
B1 B4 B5 60.2(3) . . ?
B3 B4 B3 108.4(3) . 2_655 ?
B3 B4 H4 121.5 2_655 . ?
B3 B4 H4 121.5 . . ?
B4 B4 B3 60.2(3) 2_655 . ?
B4 B4 B3 59.9(3) 2_655 2_655 ?
B4 B4 H4 121.8 2_655 . ?
B4 B4 B5 108.1(3) 2_655 . ?
B5 B4 B3 108.3(3) . . ?
B5 B4 B3 60.2(3) . 2_655 ?
B5 B4 H4 121.5 . . ?
C1 B5 B1 58.4(2) . . ?
C1 B5 B2 60.0(2) . 2_655 ?
C1 B5 B3 104.1(3) . 2_655 ?
C1 B5 B4 103.9(3) . . ?
C1 B5 H5A 125.0 . . ?
B1 B5 B2 109.2(3) . 2_655 ?
B1 B5 B3 108.0(3) . 2_655 ?
B1 B5 H5A 121.2 . . ?
B2 B5 H5A 120.7 2_655 . ?
B3 B5 B2 59.1(3) 2_655 2_655 ?
B3 B5 H5A 122.8 2_655 . ?
B4 B5 B1 59.6(3) . . ?
B4 B5 B2 108.2(3) . 2_655 ?
B4 B5 B3 60.4(3) . 2_655 ?
B4 B5 H5A 122.6 . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2091155'
loop_
_audit_author_name
_audit_author_address
Qiu
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H21 B10 I'
_chemical_formula_sum            'C16 H21 B10 I'
_chemical_formula_weight         448.33
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4458(2)
_cell_length_b                   12.7974(2)
_cell_length_c                   14.4835(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.1390(10)
_cell_angle_gamma                90
_cell_volume                     2094.56(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.905
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.380
_exptl_absorpt_coefficient_mu    8.008
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1159 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.7063. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23832
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.910
_diffrn_reflns_theta_min         3.989
_diffrn_ambient_temperature      170.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3808
_reflns_number_total             3963
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+4.2702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16)
2.b Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B3(H3), B6(H6A), B7(H7A), B8(H8A), B9(H9A), B10(H10A),
 B11(H11), B12(H12A)
;
_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
I1 I 0.30399(2) 0.90929(2) 0.70145(2) 0.04389(10) Uani 1 1 d . . . . .
C1 C 0.2382(3) 0.7980(3) 0.4891(2) 0.0352(7) Uani 1 1 d . . . . .
H1 H 0.305868 0.852748 0.468416 0.042 Uiso 1 1 calc R . . . .
C2 C 0.1184(3) 0.7692(4) 0.4173(3) 0.0561(10) Uani 1 1 d . . . . .
H2 H 0.101559 0.803828 0.345385 0.067 Uiso 1 1 calc R . . . .
C3 C 0.4251(2) 0.6756(2) 0.58774(19) 0.0251(6) Uani 1 1 d . . . . .
C4 C 0.4634(3) 0.6154(2) 0.6618(2) 0.0287(6) Uani 1 1 d . . . . .
H4 H 0.402792 0.587382 0.692339 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5850(3) 0.5854(2) 0.7036(2) 0.0325(6) Uani 1 1 d . . . . .
C6 C 0.5985(3) 0.4996(3) 0.7637(2) 0.0428(8) Uani 1 1 d . . . . .
H6 H 0.530350 0.461842 0.774237 0.051 Uiso 1 1 calc R . . . .
C7 C 0.7090(4) 0.4683(3) 0.8084(3) 0.0557(10) Uani 1 1 d . . . . .
H7 H 0.716165 0.409316 0.848785 0.067 Uiso 1 1 calc R . . . .
C8 C 0.8083(4) 0.5228(4) 0.7942(3) 0.0594(11) Uani 1 1 d . . . . .
H8 H 0.884219 0.501255 0.824486 0.071 Uiso 1 1 calc R . . . .
C9 C 0.7974(3) 0.6085(4) 0.7361(3) 0.0624(12) Uani 1 1 d . . . . .
H9 H 0.865876 0.646562 0.726964 0.075 Uiso 1 1 calc R . . . .
C10 C 0.6869(3) 0.6398(3) 0.6908(3) 0.0485(9) Uani 1 1 d . . . . .
H10 H 0.680572 0.698838 0.650571 0.058 Uiso 1 1 calc R . . . .
C11 C 0.5043(2) 0.7210(2) 0.52554(19) 0.0261(6) Uani 1 1 d . . . . .
C12 C 0.5504(3) 0.6583(3) 0.4619(2) 0.0419(8) Uani 1 1 d . . . . .
H12 H 0.533143 0.585701 0.459069 0.050 Uiso 1 1 calc R . . . .
C13 C 0.6213(4) 0.7008(3) 0.4027(3) 0.0521(10) Uani 1 1 d . . . . .
H13 H 0.652226 0.656996 0.359437 0.063 Uiso 1 1 calc R . . . .
C14 C 0.6476(3) 0.8059(3) 0.4058(2) 0.0453(8) Uani 1 1 d . . . . .
H14 H 0.696614 0.834558 0.365116 0.054 Uiso 1 1 calc R . . . .
C15 C 0.6021(3) 0.8690(3) 0.4684(2) 0.0410(8) Uani 1 1 d . . . . .
H15 H 0.619879 0.941605 0.470870 0.049 Uiso 1 1 calc R . . . .
C16 C 0.5307(3) 0.8273(2) 0.5276(2) 0.0340(7) Uani 1 1 d . . . . .
H16 H 0.499325 0.871575 0.570271 0.041 Uiso 1 1 calc R . . . .
B3 B 0.1066(4) 0.8519(4) 0.5085(3) 0.0496(10) Uani 1 1 d . . . . .
H3 H 0.083593 0.936973 0.501994 0.059 Uiso 1 1 calc R . . . .
B4 B 0.2116(3) 0.8012(3) 0.6009(2) 0.0301(7) Uani 1 1 d . . . . .
B5 B 0.2883(3) 0.6937(2) 0.5582(2) 0.0263(6) Uani 1 1 d . . . . .
B6 B 0.2266(3) 0.6761(3) 0.4377(3) 0.0416(9) Uani 1 1 d . . . . .
H6A H 0.280881 0.647285 0.385033 0.050 Uiso 1 1 calc R . . . .
B7 B 0.0014(4) 0.7519(5) 0.4737(4) 0.0620(13) Uani 1 1 d . . . . .
H7A H -0.092603 0.771105 0.444214 0.074 Uiso 1 1 calc R . . . .
B8 B 0.0601(3) 0.7700(3) 0.5939(3) 0.0423(9) Uani 1 1 d . . . . .
H8A H 0.005158 0.800619 0.645354 0.051 Uiso 1 1 calc R . . . .
B9 B 0.1715(3) 0.6721(3) 0.6244(3) 0.0313(7) Uani 1 1 d . . . . .
H9A H 0.189672 0.638091 0.696525 0.038 Uiso 1 1 calc R . . . .
B10 B 0.1809(3) 0.5943(3) 0.5239(3) 0.0399(9) Uani 1 1 d . . . . .
H10A H 0.204963 0.509430 0.529416 0.048 Uiso 1 1 calc R . . . .
B11 B 0.0754(4) 0.6445(5) 0.4309(3) 0.0586(13) Uani 1 1 d . . . . .
H11 H 0.029804 0.593338 0.373492 0.070 Uiso 1 1 calc R . . . .
B12 B 0.0402(4) 0.6416(4) 0.5457(3) 0.0501(11) Uani 1 1 d . . . . .
H12A H -0.028648 0.587564 0.565491 0.060 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
I1 B4 2.160(3) . ?
C1 H1 1.1200 . ?
C1 C2 1.626(5) . ?
C1 B3 1.721(5) . ?
C1 B4 1.695(4) . ?
C1 B5 1.711(4) . ?
C1 B6 1.724(5) . ?
C2 H2 1.1200 . ?
C2 B3 1.715(6) . ?
C2 B6 1.711(5) . ?
C2 B7 1.690(7) . ?
C2 B11 1.691(8) . ?
C3 C4 1.337(4) . ?
C3 C11 1.494(4) . ?
C3 B5 1.574(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.478(4) . ?
C5 C6 1.393(4) . ?
C5 C10 1.396(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 C16 1.392(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
B3 H3 1.1200 . ?
B3 B4 1.773(5) . ?
B3 B7 1.775(7) . ?
B3 B8 1.766(6) . ?
B4 B5 1.793(5) . ?
B4 B8 1.767(5) . ?
B4 B9 1.763(5) . ?
B5 B6 1.789(5) . ?
B5 B9 1.786(5) . ?
B5 B10 1.784(5) . ?
B6 H6A 1.1200 . ?
B6 B10 1.770(6) . ?
B6 B11 1.765(6) . ?
B7 H7A 1.1200 . ?
B7 B8 1.779(6) . ?
B7 B11 1.777(7) . ?
B7 B12 1.769(8) . ?
B8 H8A 1.1200 . ?
B8 B9 1.792(5) . ?
B8 B12 1.785(6) . ?
B9 H9A 1.1200 . ?
B9 B10 1.781(5) . ?
B9 B12 1.779(5) . ?
B10 H10A 1.1200 . ?
B10 B11 1.780(6) . ?
B10 B12 1.794(6) . ?
B11 H11 1.1200 . ?
B11 B12 1.772(7) . ?
B12 H12A 1.1200 . ?

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 C1 H1 121.3 . . ?
C2 C1 B3 61.6(2) . . ?
C2 C1 B4 110.8(3) . . ?
C2 C1 B5 111.6(3) . . ?
C2 C1 B6 61.3(2) . . ?
B3 C1 H1 116.9 . . ?
B3 C1 B6 115.1(3) . . ?
B4 C1 H1 118.5 . . ?
B4 C1 B3 62.5(2) . . ?
B4 C1 B5 63.54(19) . . ?
B4 C1 B6 114.9(3) . . ?
B5 C1 H1 117.6 . . ?
B5 C1 B3 115.9(3) . . ?
B5 C1 B6 62.8(2) . . ?
B6 C1 H1 117.4 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 B3 61.9(2) . . ?
C1 C2 B6 62.2(2) . . ?
C1 C2 B7 111.9(3) . . ?
C1 C2 B11 111.8(3) . . ?
B3 C2 H2 116.7 . . ?
B6 C2 H2 116.7 . . ?
B6 C2 B3 116.1(3) . . ?
B7 C2 H2 117.9 . . ?
B7 C2 B3 62.8(3) . . ?
B7 C2 B6 115.6(4) . . ?
B7 C2 B11 63.4(3) . . ?
B11 C2 H2 118.1 . . ?
B11 C2 B3 115.6(3) . . ?
B11 C2 B6 62.5(3) . . ?
C4 C3 C11 123.7(3) . . ?
C4 C3 B5 119.2(3) . . ?
C11 C3 B5 116.9(2) . . ?
C3 C4 H4 114.9 . . ?
C3 C4 C5 130.2(3) . . ?
C5 C4 H4 114.9 . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C10 117.7(3) . . ?
C10 C5 C4 124.6(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.7(4) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C3 120.4(3) . . ?
C12 C11 C16 118.4(3) . . ?
C16 C11 C3 121.2(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C1 B3 H3 125.2 . . ?
C1 B3 B4 58.01(19) . . ?
C1 B3 B7 103.6(3) . . ?
C1 B3 B8 104.2(3) . . ?
C2 B3 C1 56.5(2) . . ?
C2 B3 H3 125.5 . . ?
C2 B3 B4 103.2(3) . . ?
C2 B3 B7 57.9(3) . . ?
C2 B3 B8 104.0(3) . . ?
B4 B3 H3 122.8 . . ?
B4 B3 B7 107.4(3) . . ?
B7 B3 H3 122.5 . . ?
B8 B3 H3 122.9 . . ?
B8 B3 B4 59.9(2) . . ?
B8 B3 B7 60.3(3) . . ?
C1 B4 I1 121.2(2) . . ?
C1 B4 B3 59.4(2) . . ?
C1 B4 B5 58.68(18) . . ?
C1 B4 B8 105.3(3) . . ?
C1 B4 B9 104.7(2) . . ?
B3 B4 I1 118.4(2) . . ?
B3 B4 B5 109.3(2) . . ?
B5 B4 I1 120.7(2) . . ?
B8 B4 I1 123.7(2) . . ?
B8 B4 B3 59.9(2) . . ?
B8 B4 B5 109.6(2) . . ?
B9 B4 I1 125.8(2) . . ?
B9 B4 B3 108.8(3) . . ?
B9 B4 B5 60.29(18) . . ?
B9 B4 B8 61.0(2) . . ?
C1 B5 B4 57.78(18) . . ?
C1 B5 B6 59.0(2) . . ?
C1 B5 B9 103.0(2) . . ?
C1 B5 B10 104.0(2) . . ?
C3 B5 C1 120.0(2) . . ?
C3 B5 B4 122.7(2) . . ?
C3 B5 B6 117.9(2) . . ?
C3 B5 B9 128.9(2) . . ?
C3 B5 B10 125.6(3) . . ?
B6 B5 B4 107.1(2) . . ?
B9 B5 B4 59.03(18) . . ?
B9 B5 B6 106.9(2) . . ?
B10 B5 B4 106.9(2) . . ?
B10 B5 B6 59.4(2) . . ?
B10 B5 B9 59.8(2) . . ?
C1 B6 B5 58.26(18) . . ?
C1 B6 H6A 125.4 . . ?
C1 B6 B10 104.0(2) . . ?
C1 B6 B11 103.8(3) . . ?
C2 B6 C1 56.5(2) . . ?
C2 B6 B5 104.1(3) . . ?
C2 B6 H6A 125.1 . . ?
C2 B6 B10 104.3(3) . . ?
C2 B6 B11 58.2(3) . . ?
B5 B6 H6A 122.1 . . ?
B10 B6 B5 60.2(2) . . ?
B10 B6 H6A 123.0 . . ?
B11 B6 B5 108.4(3) . . ?
B11 B6 H6A 122.1 . . ?
B11 B6 B10 60.5(3) . . ?
C2 B7 B3 59.3(3) . . ?
C2 B7 H7A 125.1 . . ?
C2 B7 B8 104.5(3) . . ?
C2 B7 B11 58.3(3) . . ?
C2 B7 B12 104.2(3) . . ?
B3 B7 H7A 121.1 . . ?
B3 B7 B8 59.6(3) . . ?
B3 B7 B11 108.5(3) . . ?
B8 B7 H7A 122.3 . . ?
B11 B7 H7A 121.3 . . ?
B11 B7 B8 108.4(3) . . ?
B12 B7 B3 108.2(3) . . ?
B12 B7 H7A 122.4 . . ?
B12 B7 B8 60.4(3) . . ?
B12 B7 B11 60.0(3) . . ?
B3 B8 B4 60.2(2) . . ?
B3 B8 B7 60.1(3) . . ?
B3 B8 H8A 121.4 . . ?
B3 B8 B9 107.8(3) . . ?
B3 B8 B12 107.9(3) . . ?
B4 B8 B7 107.5(3) . . ?
B4 B8 H8A 122.2 . . ?
B4 B8 B9 59.40(19) . . ?
B4 B8 B12 107.1(3) . . ?
B7 B8 H8A 122.2 . . ?
B7 B8 B9 107.1(3) . . ?
B7 B8 B12 59.5(3) . . ?
B9 B8 H8A 122.2 . . ?
B12 B8 H8A 122.2 . . ?
B12 B8 B9 59.6(2) . . ?
B4 B9 B5 60.68(18) . . ?
B4 B9 B8 59.6(2) . . ?
B4 B9 H9A 121.9 . . ?
B4 B9 B10 108.3(3) . . ?
B4 B9 B12 107.5(3) . . ?
B5 B9 B8 108.8(2) . . ?
B5 B9 H9A 121.1 . . ?
B8 B9 H9A 121.4 . . ?
B10 B9 B5 60.0(2) . . ?
B10 B9 B8 108.8(3) . . ?
B10 B9 H9A 121.3 . . ?
B12 B9 B5 108.5(3) . . ?
B12 B9 B8 60.0(2) . . ?
B12 B9 H9A 121.7 . . ?
B12 B9 B10 60.5(2) . . ?
B5 B10 H10A 121.4 . . ?
B5 B10 B12 107.9(3) . . ?
B6 B10 B5 60.4(2) . . ?
B6 B10 B9 108.0(3) . . ?
B6 B10 H10A 121.8 . . ?
B6 B10 B11 59.6(3) . . ?
B6 B10 B12 107.4(3) . . ?
B9 B10 B5 60.13(19) . . ?
B9 B10 H10A 122.0 . . ?
B9 B10 B12 59.7(2) . . ?
B11 B10 B5 107.9(3) . . ?
B11 B10 B9 107.2(3) . . ?
B11 B10 H10A 122.3 . . ?
B11 B10 B12 59.4(3) . . ?
B12 B10 H10A 122.2 . . ?
C2 B11 B6 59.3(3) . . ?
C2 B11 B7 58.3(3) . . ?
C2 B11 B10 104.7(3) . . ?
C2 B11 H11 125.2 . . ?
C2 B11 B12 104.0(3) . . ?
B6 B11 B7 108.7(3) . . ?
B6 B11 B10 59.9(2) . . ?
B6 B11 H11 120.9 . . ?
B6 B11 B12 108.6(3) . . ?
B7 B11 B10 108.6(3) . . ?
B7 B11 H11 121.3 . . ?
B10 B11 H11 122.0 . . ?
B12 B11 B7 59.8(3) . . ?
B12 B11 B10 60.7(3) . . ?
B12 B11 H11 122.4 . . ?
B7 B12 B8 60.1(3) . . ?
B7 B12 B9 108.1(3) . . ?
B7 B12 B10 108.3(3) . . ?
B7 B12 B11 60.2(3) . . ?
B7 B12 H12A 121.5 . . ?
B8 B12 B10 108.5(3) . . ?
B8 B12 H12A 121.3 . . ?
B9 B12 B8 60.4(2) . . ?
B9 B12 B10 59.8(2) . . ?
B9 B12 H12A 121.9 . . ?
B10 B12 H12A 121.6 . . ?
B11 B12 B8 108.3(4) . . ?
B11 B12 B9 107.6(3) . . ?
B11 B12 B10 59.9(2) . . ?
B11 B12 H12A 121.8 . . ?

_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_8a
_database_code_depnum_ccdc_archive 'CCDC 2091158'
loop_
_audit_author_name
_audit_author_address
Qiu
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 B10'
_chemical_formula_sum            'C42 H40 B10'
_chemical_formula_weight         652.84
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   17.3533(19)
_cell_length_b                   10.5696(12)
_cell_length_c                   19.807(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.064(9)
_cell_angle_gamma                90
_cell_volume                     3605.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3643
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      53.69
_cell_measurement_theta_min      3.91
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1315 before and 0.0873 after correction. The Ratio of minimum to maximum transmission is 0.6140. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12268
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.424
_diffrn_reflns_theta_min         3.913
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2062
_reflns_number_total             3340
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.1009
_refine_ls_restrained_S_all      1.055
_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)+(0.1006P)²+10.6489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Boron cage BH refined with riding coordinates:
 C1(H1), B3(H3A), B4(H4), B5(H5A)
;
_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
C1 C 0.4779(2) 0.3384(4) 0.28373(19) 0.0480(10) Uani 1 1 d . . . . .
H1 H 0.462399 0.429491 0.307667 0.058 Uiso 1 1 calc R . . . .
C2 C 0.6357(2) 0.3990(4) 0.3273(2) 0.0474(10) Uani 1 1 d . . . . .
C3 C 0.6706(2) 0.3765(4) 0.3903(2) 0.0520(11) Uani 1 1 d . . . . .
H3 H 0.661482 0.294760 0.407605 0.062 Uiso 1 1 calc R . . . .
C4 C 0.7211(2) 0.4586(4) 0.4371(2) 0.0514(11) Uani 1 1 d . . . . .
C5 C 0.7164(3) 0.4494(5) 0.5062(2) 0.0657(13) Uani 1 1 d . . . . .
H5 H 0.684310 0.386037 0.522288 0.079 Uiso 1 1 calc R . . . .
C6 C 0.7574(3) 0.5305(6) 0.5524(3) 0.0728(15) Uani 1 1 d . . . . .
H6 H 0.750760 0.526800 0.599266 0.087 Uiso 1 1 calc R . . . .
C7 C 0.8088(3) 0.6178(5) 0.5295(3) 0.0691(14) Uani 1 1 d . . . . .
H7 H 0.838790 0.671558 0.560930 0.083 Uiso 1 1 calc R . . . .
C8 C 0.8156(3) 0.6258(5) 0.4621(3) 0.0649(13) Uani 1 1 d . . . . .
H8 H 0.850542 0.685343 0.446681 0.078 Uiso 1 1 calc R . . . .
C9 C 0.7720(2) 0.5474(5) 0.4152(2) 0.0571(12) Uani 1 1 d . . . . .
H9 H 0.777130 0.554594 0.368144 0.068 Uiso 1 1 calc R . . . .
C10 C 0.6433(2) 0.5238(4) 0.2921(2) 0.0496(10) Uani 1 1 d . . . . .
C11 C 0.6063(3) 0.6303(5) 0.3128(2) 0.0638(13) Uani 1 1 d . . . . .
H11 H 0.576559 0.624364 0.349829 0.077 Uiso 1 1 calc R . . . .
C12 C 0.6118(3) 0.7466(5) 0.2801(3) 0.0696(14) Uani 1 1 d . . . . .
H12 H 0.586182 0.819092 0.294871 0.083 Uiso 1 1 calc R . . . .
C13 C 0.6550(3) 0.7547(5) 0.2260(3) 0.0646(13) Uani 1 1 d . . . . .
H13 H 0.659527 0.833547 0.203791 0.078 Uiso 1 1 calc R . . . .
C14 C 0.6910(3) 0.6511(5) 0.2045(2) 0.0649(13) Uani 1 1 d . . . . .
H14 H 0.720286 0.657637 0.167180 0.078 Uiso 1 1 calc R . . . .
C15 C 0.6853(3) 0.5352(5) 0.2368(2) 0.0589(12) Uani 1 1 d . . . . .
H15 H 0.710252 0.463038 0.220896 0.071 Uiso 1 1 calc R . . . .
C16 C 0.5097(2) 0.2312(4) 0.4154(2) 0.0491(10) Uani 1 1 d . . . . .
C17 C 0.5470(3) 0.1423(5) 0.4600(2) 0.0572(12) Uani 1 1 d . . . . .
H17 H 0.570071 0.070895 0.441437 0.069 Uiso 1 1 calc R . . . .
C18 C 0.5519(3) 0.1530(5) 0.5290(2) 0.0623(13) Uani 1 1 d . . . . .
H18 H 0.578992 0.090571 0.557140 0.075 Uiso 1 1 calc R . . . .
C19 C 0.5179(3) 0.2534(5) 0.5582(2) 0.0651(14) Uani 1 1 d . . . . .
H19 H 0.521092 0.260991 0.606245 0.078 Uiso 1 1 calc R . . . .
C20 C 0.4788(3) 0.3435(5) 0.5157(2) 0.0581(12) Uani 1 1 d . . . . .
H20 H 0.454618 0.413250 0.534922 0.070 Uiso 1 1 calc R . . . .
C21 C 0.4748(2) 0.3325(4) 0.4463(2) 0.0545(11) Uani 1 1 d . . . . .
H21 H 0.447731 0.395140 0.418373 0.065 Uiso 1 1 calc R . . . .
B1 B 0.5772(3) 0.3002(5) 0.2924(2) 0.0488(11) Uani 1 1 d . . . . .
B2 B 0.5068(3) 0.2163(5) 0.3369(3) 0.0495(12) Uani 1 1 d . . . . .
B3 B 0.4755(3) 0.0803(5) 0.2871(3) 0.0529(12) Uani 1 1 d . . . . .
H3A H 0.459343 -0.009768 0.311631 0.063 Uiso 1 1 calc R . . . .
B4 B 0.4152(3) 0.2154(5) 0.2837(2) 0.0503(12) Uani 1 1 d . . . . .
H4 H 0.359281 0.216412 0.306539 0.060 Uiso 1 1 calc R . . . .
B5 B 0.4256(3) 0.1326(5) 0.2078(3) 0.0526(12) Uani 1 1 d . . . . .
H5A H 0.376827 0.076880 0.179885 0.063 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
C1 C1 1.621(8) 2_655 ?
C1 H1 1.1200 . ?
C1 B1 1.758(6) . ?
C1 B1 1.730(6) 2_655 ?
C1 B2 1.702(6) . ?
C1 B4 1.695(6) . ?
C2 C3 1.339(6) . ?
C2 C10 1.506(6) . ?
C2 B1 1.559(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.475(6) . ?
C4 C5 1.385(6) . ?
C4 C9 1.395(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.356(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 C15 1.394(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(6) . ?
C16 C21 1.407(6) . ?
C16 B2 1.557(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9500 . ?
B1 B2 1.823(7) . ?
B1 B4 1.771(7) 2_655 ?
B1 B5 1.771(7) 2_655 ?
B2 B3 1.789(7) . ?
B2 B4 1.797(7) . ?
B2 B5 1.789(7) 2_655 ?
B3 B3 1.787(10) 2_655 ?
B3 H3A 1.1200 . ?
B3 B4 1.767(7) . ?
B3 B5 1.786(7) . ?
B3 B5 1.794(7) 2_655 ?
B4 H4 1.1200 . ?
B4 B5 1.766(7) . ?
B5 H5A 1.1200 . ?

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 C1 H1 120.8 2_655 . ?
C1 C1 B1 61.5(3) 2_655 . ?
C1 C1 B1 63.2(3) 2_655 2_655 ?
C1 C1 B2 112.1(3) 2_655 . ?
C1 C1 B4 111.6(3) 2_655 . ?
B1 C1 H1 115.7 2_655 . ?
B1 C1 H1 116.1 . . ?
B1 C1 B1 117.4(3) 2_655 . ?
B2 C1 H1 117.2 . . ?
B2 C1 B1 116.8(4) . 2_655 ?
B2 C1 B1 63.5(3) . . ?
B4 C1 H1 118.2 . . ?
B4 C1 B1 62.3(3) . 2_655 ?
B4 C1 B1 116.4(3) . . ?
B4 C1 B2 63.8(3) . . ?
C3 C2 C10 122.1(4) . . ?
C3 C2 B1 119.3(4) . . ?
C10 C2 B1 118.1(4) . . ?
C2 C3 H3 114.9 . . ?
C2 C3 C4 130.2(4) . . ?
C4 C3 H3 114.9 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 C9 118.1(4) . . ?
C9 C4 C3 123.4(4) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(5) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 120.3(4) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C2 120.4(4) . . ?
C11 C10 C15 118.0(4) . . ?
C15 C10 C2 121.6(4) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C21 115.4(4) . . ?
C17 C16 B2 121.4(4) . . ?
C21 C16 B2 123.3(4) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 C16 123.1(4) . . ?
C18 C17 H17 118.4 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.5(4) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 122.0(4) . . ?
C20 C21 H21 119.0 . . ?
C1 B1 C1 55.4(3) 2_655 . ?
C1 B1 B2 101.8(3) 2_655 . ?
C1 B1 B2 56.7(2) . . ?
C1 B1 B4 102.0(3) . 2_655 ?
C1 B1 B4 57.9(3) 2_655 2_655 ?
C1 B1 B5 102.7(3) 2_655 2_655 ?
C1 B1 B5 101.8(3) . 2_655 ?
C2 B1 C1 117.8(4) . . ?
C2 B1 C1 119.4(4) . 2_655 ?
C2 B1 B2 123.3(4) . . ?
C2 B1 B4 127.1(4) . 2_655 ?
C2 B1 B5 133.4(4) . 2_655 ?
B4 B1 B2 106.9(4) 2_655 . ?
B4 B1 B5 59.8(3) 2_655 2_655 ?
B5 B1 B2 59.7(3) 2_655 . ?
C1 B2 B1 59.7(2) . . ?
C1 B2 B3 102.8(3) . . ?
C1 B2 B4 57.9(3) . . ?
C1 B2 B5 103.3(3) . 2_655 ?
C16 B2 C1 120.8(4) . . ?
C16 B2 B1 119.5(4) . . ?
C16 B2 B3 127.0(4) . . ?
C16 B2 B4 120.3(4) . . ?
C16 B2 B5 127.0(4) . 2_655 ?
B3 B2 B1 107.4(4) . . ?
B3 B2 B4 59.0(3) . . ?
B3 B2 B5 60.2(3) . 2_655 ?
B4 B2 B1 108.4(3) . . ?
B5 B2 B1 58.7(3) 2_655 . ?
B5 B2 B4 107.1(4) 2_655 . ?
B2 B3 H3A 121.3 . . ?
B2 B3 B5 59.9(3) . 2_655 ?
B3 B3 B2 108.1(3) 2_655 . ?
B3 B3 H3A 121.8 2_655 . ?
B3 B3 B5 59.8(3) 2_655 2_655 ?
B4 B3 B2 60.7(3) . . ?
B4 B3 B3 107.9(3) . 2_655 ?
B4 B3 H3A 121.7 . . ?
B4 B3 B5 59.6(3) . . ?
B4 B3 B5 108.1(4) . 2_655 ?
B5 B3 B2 108.5(4) . . ?
B5 B3 B3 60.3(3) . 2_655 ?
B5 B3 H3A 121.6 . . ?
B5 B3 H3A 121.8 2_655 . ?
B5 B3 B5 108.1(4) . 2_655 ?
C1 B4 B1 59.8(3) . 2_655 ?
C1 B4 B2 58.3(3) . . ?
C1 B4 B3 104.0(3) . . ?
C1 B4 H4 125.5 . . ?
C1 B4 B5 104.3(3) . . ?
B1 B4 B2 110.1(3) 2_655 . ?
B1 B4 H4 119.9 2_655 . ?
B2 B4 H4 120.7 . . ?
B3 B4 B1 109.6(3) . 2_655 ?
B3 B4 B2 60.3(3) . . ?
B3 B4 H4 122.0 . . ?
B5 B4 B1 60.1(3) . 2_655 ?
B5 B4 B2 109.1(4) . . ?
B5 B4 B3 60.7(3) . . ?
B5 B4 H4 122.2 . . ?
B1 B5 B2 61.6(3) 2_655 2_655 ?
B1 B5 B3 109.5(4) 2_655 2_655 ?
B1 B5 B3 108.8(4) 2_655 . ?
B1 B5 H5A 120.4 2_655 . ?
B2 B5 B3 59.9(3) 2_655 2_655 ?
B2 B5 H5A 121.1 2_655 . ?
B3 B5 B2 108.2(3) . 2_655 ?
B3 B5 B3 59.9(3) . 2_655 ?
B3 B5 H5A 121.8 . . ?
B3 B5 H5A 121.6 2_655 . ?
B4 B5 B1 60.1(3) . 2_655 ?
B4 B5 B2 108.6(4) . 2_655 ?
B4 B5 B3 107.6(4) . 2_655 ?
B4 B5 B3 59.7(3) . . ?
B4 B5 H5A 122.1 . . ?

_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_8g
_database_code_depnum_ccdc_archive 'CCDC 2091159'
loop_
_audit_author_name
_audit_author_address
Qiu
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H40 B10'
_chemical_formula_sum            'C36 H40 B10'
_chemical_formula_weight         580.78
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.5313(3)
_cell_length_b                   21.5989(3)
_cell_length_c                   17.6102(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.1510(10)
_cell_angle_gamma                90
_cell_volume                     6668.48(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.93
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1293 before and 0.0741 after correction. The Ratio of minimum to maximum transmission is 0.7115. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72533
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.961
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_temperature      170.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9142
_reflns_number_total             12640
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12640
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.026
_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)+(0.0596P)²+4.0232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C17, B4, C34, B7
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Ternary CH refined with riding coordinates:
 C17(H17), C34(H34), C17A(H17A), C34A(H34A)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C35(H35A,H35B), C36(H36A,H36B), C18A(H18C,
 H18D), C19A(H19C,H19D), C35A(H35C,H35D), C36A(H36C,H36D)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C4A(H4A),
 C6A(H6A), C7A(H7A), C8A(H8AA), C9A(H9AA), C10A(H10B), C12A(H12B), C13A(H13A),
 C14A(H14A), C15A(H15A), C16A(H16A), C21A(H21A), C23A(H23A), C24A(H24A),
 C25A(H25A), C26A(H26A), C27A(H27A), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C33A(H33A)
3.d Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B5(H5), B8(H8A), B9(H9A), B10(H10A), B11(H11), B12(H12A),
 C1A(H1A), C2A(H2A), B5A(H5A), B8A(H8AB), B9A(H9AB), B10A(H10C), B11A(H11A),
 B12A(H12C)
;
_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
C1 C 0.47487(10) 0.61282(8) 0.22273(11) 0.0243(4) Uani 1 1 d . . . . .
H1 H 0.448305 0.569323 0.187388 0.029 Uiso 1 1 calc R . . . .
C2 C 0.54693(10) 0.60935(8) 0.31580(11) 0.0240(4) Uani 1 1 d . . . . .
H2 H 0.571014 0.563678 0.345794 0.029 Uiso 1 1 calc R . . . .
C3 C 0.60246(10) 0.58702(8) 0.19083(11) 0.0243(4) Uani 1 1 d . . . . .
C4 C 0.64643(11) 0.61317(9) 0.15881(12) 0.0276(4) Uani 1 1 d . . . . .
H4 H 0.655636 0.656118 0.170509 0.033 Uiso 1 1 calc R . . . .
C5 C 0.68285(10) 0.58664(9) 0.10864(12) 0.0278(4) Uani 1 1 d . . . . .
C6 C 0.69783(11) 0.62737(10) 0.05613(13) 0.0330(5) Uani 1 1 d . . . . .
H6 H 0.685820 0.670019 0.055893 0.040 Uiso 1 1 calc R . . . .
C7 C 0.72973(12) 0.60687(11) 0.00459(13) 0.0405(5) Uani 1 1 d . . . . .
H7 H 0.738708 0.635145 -0.031356 0.049 Uiso 1 1 calc R . . . .
C8 C 0.74855(12) 0.54517(11) 0.00542(14) 0.0435(6) Uani 1 1 d . . . . .
H8 H 0.770650 0.530849 -0.029792 0.052 Uiso 1 1 calc R . . . .
C9 C 0.73510(12) 0.50446(11) 0.05764(15) 0.0426(6) Uani 1 1 d . . . . .
H9 H 0.748758 0.462133 0.058848 0.051 Uiso 1 1 calc R . . . .
C10 C 0.70196(12) 0.52456(10) 0.10827(14) 0.0352(5) Uani 1 1 d . . . . .
H10 H 0.692151 0.495793 0.143093 0.042 Uiso 1 1 calc R . . . .
C11 C 0.58059(10) 0.52020(8) 0.18105(11) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.61819(12) 0.47739(10) 0.24459(14) 0.0381(5) Uani 1 1 d . . . . .
H12 H 0.659606 0.490413 0.295737 0.046 Uiso 1 1 calc R . . . .
C13 C 0.59608(14) 0.41599(10) 0.23436(16) 0.0472(6) Uani 1 1 d . . . . .
H13 H 0.622786 0.387121 0.278227 0.057 Uiso 1 1 calc R . . . .
C14 C 0.53609(14) 0.39645(10) 0.16162(16) 0.0450(6) Uani 1 1 d . . . . .
H14 H 0.521668 0.354050 0.154548 0.054 Uiso 1 1 calc R . . . .
C15 C 0.49674(14) 0.43849(10) 0.09875(15) 0.0444(6) Uani 1 1 d . . . . .
H15 H 0.454416 0.425251 0.048552 0.053 Uiso 1 1 calc R . . . .
C16 C 0.51868(12) 0.50009(9) 0.10846(13) 0.0344(5) Uani 1 1 d . . . . .
H16 H 0.490995 0.528889 0.064884 0.041 Uiso 1 1 calc R . . . .
C17 C 0.45000(12) 0.67083(9) 0.06617(13) 0.0341(5) Uani 1 1 d . U . . .
H17 H 0.491229 0.666583 0.047429 0.041 Uiso 1 1 calc R . . . .
C18 C 0.37784(14) 0.63945(12) 0.01033(15) 0.0526(6) Uani 1 1 d . . . . .
H18A H 0.376516 0.615722 -0.038394 0.063 Uiso 1 1 calc R . . . .
H18B H 0.346675 0.621855 0.036716 0.063 Uiso 1 1 calc R . . . .
C19 C 0.38393(15) 0.70751(12) 0.00832(15) 0.0542(7) Uani 1 1 d . . . . .
H19A H 0.386311 0.726306 -0.041737 0.065 Uiso 1 1 calc R . . . .
H19B H 0.356478 0.732437 0.033351 0.065 Uiso 1 1 calc R . . . .
C20 C 0.41604(11) 0.58169(9) 0.34099(12) 0.0277(4) Uani 1 1 d . . . . .
C21 C 0.38175(12) 0.60280(9) 0.38717(13) 0.0334(5) Uani 1 1 d . . . . .
H21 H 0.384362 0.646425 0.394771 0.040 Uiso 1 1 calc R . . . .
C22 C 0.34066(11) 0.57009(10) 0.42827(13) 0.0330(5) Uani 1 1 d . . . . .
C23 C 0.31824(14) 0.50838(11) 0.41606(16) 0.0475(6) Uani 1 1 d . . . . .
H23 H 0.328998 0.483699 0.377973 0.057 Uiso 1 1 calc R . . . .
C24 C 0.28045(15) 0.48255(12) 0.45875(18) 0.0560(7) Uani 1 1 d . . . . .
H24 H 0.265619 0.440275 0.449595 0.067 Uiso 1 1 calc R . . . .
C25 C 0.26402(13) 0.51688(13) 0.51401(15) 0.0511(6) Uani 1 1 d . . . . .
H25 H 0.238038 0.498669 0.543044 0.061 Uiso 1 1 calc R . . . .
C26 C 0.28550(13) 0.57774(13) 0.52688(15) 0.0491(6) Uani 1 1 d . . . . .
H26 H 0.274499 0.601941 0.565192 0.059 Uiso 1 1 calc R . . . .
C27 C 0.32308(12) 0.60416(11) 0.48446(13) 0.0397(5) Uani 1 1 d . . . . .
H27 H 0.337278 0.646558 0.493834 0.048 Uiso 1 1 calc R . . . .
C28 C 0.41988(10) 0.51527(8) 0.32103(12) 0.0245(4) Uani 1 1 d . . . . .
C29 C 0.47549(12) 0.47658(9) 0.37804(14) 0.0360(5) Uani 1 1 d . . . . .
H29 H 0.511775 0.492714 0.430609 0.043 Uiso 1 1 calc R . . . .
C30 C 0.47873(13) 0.41500(10) 0.35930(16) 0.0453(6) Uani 1 1 d . . . . .
H30 H 0.516956 0.389060 0.399181 0.054 Uiso 1 1 calc R . . . .
C31 C 0.42755(15) 0.39108(10) 0.28408(16) 0.0461(6) Uani 1 1 d . . . . .
H31 H 0.429339 0.348448 0.271790 0.055 Uiso 1 1 calc R . . . .
C32 C 0.37352(15) 0.42900(11) 0.22635(15) 0.0511(6) Uani 1 1 d . . . . .
H32 H 0.338337 0.412648 0.173357 0.061 Uiso 1 1 calc R . . . .
C33 C 0.36956(12) 0.49072(10) 0.24424(13) 0.0378(5) Uani 1 1 d . . . . .
H33 H 0.331896 0.516512 0.203390 0.045 Uiso 1 1 calc R . . . .
C34 C 0.57473(13) 0.65734(9) 0.47885(14) 0.0389(5) Uani 1 1 d . U . . .
H34 H 0.559873 0.617168 0.495635 0.047 Uiso 1 1 calc R . . . .
C35 C 0.57737(16) 0.71153(11) 0.53208(15) 0.0522(7) Uani 1 1 d . . . . .
H35A H 0.563184 0.752481 0.504204 0.063 Uiso 1 1 calc R . . . .
H35B H 0.562982 0.704893 0.578799 0.063 Uiso 1 1 calc R . . . .
C36 C 0.64803(17) 0.68312(12) 0.53958(15) 0.0607(8) Uani 1 1 d . . . . .
H36A H 0.678345 0.658768 0.591243 0.073 Uiso 1 1 calc R . . . .
H36B H 0.678547 0.706314 0.516711 0.073 Uiso 1 1 calc R . . . .
B3 B 0.56417(12) 0.63128(10) 0.23112(13) 0.0236(4) Uani 1 1 d . . . . .
B4 B 0.48011(12) 0.67528(10) 0.16520(14) 0.0261(5) Uani 1 1 d . U . . .
B5 B 0.41695(13) 0.67351(10) 0.21377(15) 0.0288(5) Uani 1 1 d . . . . .
H5 H 0.353706 0.674122 0.173939 0.035 Uiso 1 1 calc R . . . .
B6 B 0.45823(13) 0.62931(10) 0.30927(14) 0.0265(5) Uani 1 1 d . . . . .
B7 B 0.54492(13) 0.66760(10) 0.38086(14) 0.0278(5) Uani 1 1 d . U . . .
B8 B 0.60846(13) 0.66861(10) 0.33164(14) 0.0273(5) Uani 1 1 d . . . . .
H8A H 0.671748 0.666053 0.370685 0.033 Uiso 1 1 calc R . . . .
B9 B 0.56581(13) 0.71310(10) 0.23733(14) 0.0273(5) Uani 1 1 d . . . . .
H9A H 0.600982 0.741079 0.214005 0.033 Uiso 1 1 calc R . . . .
B10 B 0.47528(13) 0.73939(10) 0.22650(14) 0.0294(5) Uani 1 1 d . . . . .
H10A H 0.450726 0.784860 0.196118 0.035 Uiso 1 1 calc R . . . .
B11 B 0.46182(14) 0.71095(10) 0.31396(15) 0.0299(5) Uani 1 1 d . . . . .
H11 H 0.428218 0.737465 0.340757 0.036 Uiso 1 1 calc R . . . .
B12 B 0.55419(14) 0.73525(10) 0.32851(15) 0.0302(5) Uani 1 1 d . . . . .
H12A H 0.581803 0.777989 0.365264 0.036 Uiso 1 1 calc R . . . .
C1A C 0.04962(11) 0.64930(9) 0.25175(12) 0.0266(4) Uani 1 1 d . . . . .
H1A H 0.077243 0.694075 0.248732 0.032 Uiso 1 1 calc R . . . .
C2A C -0.02932(11) 0.64882(9) 0.26160(11) 0.0266(4) Uani 1 1 d . . . . .
H2A H -0.057248 0.693331 0.265028 0.032 Uiso 1 1 calc R . . . .
C3A C -0.07020(11) 0.67502(9) 0.08672(12) 0.0273(4) Uani 1 1 d . . . . .
C4A C -0.09963(11) 0.65014(9) 0.00846(12) 0.0304(4) Uani 1 1 d . . . . .
H4A H -0.091680 0.606798 0.007716 0.037 Uiso 1 1 calc R . . . .
C5A C -0.14177(11) 0.67777(9) -0.07595(12) 0.0300(4) Uani 1 1 d . . . . .
C6A C -0.17264(16) 0.63712(11) -0.14360(14) 0.0518(7) Uani 1 1 d . . . . .
H6A H -0.163621 0.593999 -0.133544 0.062 Uiso 1 1 calc R . . . .
C7A C -0.2157(2) 0.65735(13) -0.22436(16) 0.0744(9) Uani 1 1 d . . . . .
H7A H -0.237534 0.628249 -0.269141 0.089 Uiso 1 1 calc R . . . .
C8A C -0.22767(15) 0.72033(12) -0.24129(14) 0.0535(7) Uani 1 1 d . . . . .
H8AA H -0.256415 0.734594 -0.297593 0.064 Uiso 1 1 calc R . . . .
C9A C -0.19785(14) 0.76091(11) -0.17654(14) 0.0479(6) Uani 1 1 d . . . . .
H9AA H -0.205497 0.804057 -0.187481 0.058 Uiso 1 1 calc R . . . .
C10A C -0.15618(14) 0.74027(10) -0.09427(14) 0.0461(6) Uani 1 1 d . . . . .
H10B H -0.137064 0.769546 -0.049440 0.055 Uiso 1 1 calc R . . . .
C11A C -0.07214(11) 0.74239(9) 0.10297(12) 0.0276(4) Uani 1 1 d . . . . .
C12A C -0.13117(16) 0.76807(11) 0.1141(2) 0.0682(9) Uani 1 1 d . . . . .
H12B H -0.171097 0.742430 0.113045 0.082 Uiso 1 1 calc R . . . .
C13A C -0.1331(2) 0.83114(12) 0.1269(3) 0.0930(13) Uani 1 1 d . . . . .
H13A H -0.175063 0.848476 0.132960 0.112 Uiso 1 1 calc R . . . .
C14A C -0.07568(18) 0.86870(11) 0.13082(18) 0.0608(8) Uani 1 1 d . . . . .
H14A H -0.077631 0.912000 0.139108 0.073 Uiso 1 1 calc R . . . .
C15A C -0.01576(15) 0.84349(11) 0.12279(18) 0.0570(7) Uani 1 1 d . . . . .
H15A H 0.025109 0.869143 0.126482 0.068 Uiso 1 1 calc R . . . .
C16A C -0.01371(13) 0.78097(10) 0.10931(17) 0.0492(6) Uani 1 1 d . . . . .
H16A H 0.028957 0.763993 0.104243 0.059 Uiso 1 1 calc R . . . .
C17A C 0.09383(12) 0.59635(10) 0.12989(13) 0.0370(5) Uani 1 1 d . . . . .
H17A H 0.085257 0.636998 0.099881 0.044 Uiso 1 1 calc R . . . .
C18A C 0.09792(17) 0.54146(12) 0.08037(17) 0.0600(7) Uani 1 1 d . . . . .
H18C H 0.078044 0.501556 0.089974 0.072 Uiso 1 1 calc R . . . .
H18D H 0.089962 0.548499 0.021501 0.072 Uiso 1 1 calc R . . . .
C19A C 0.16810(16) 0.56573(14) 0.14890(19) 0.0639(8) Uani 1 1 d . . . . .
H19C H 0.204220 0.587967 0.133035 0.077 Uiso 1 1 calc R . . . .
H19D H 0.192303 0.541029 0.201501 0.077 Uiso 1 1 calc R . . . .
C20A C 0.09040(11) 0.67465(9) 0.42693(12) 0.0279(4) Uani 1 1 d . . . . .
C21A C 0.11915(12) 0.64927(10) 0.50468(12) 0.0336(5) Uani 1 1 d . . . . .
H21A H 0.111193 0.605879 0.504692 0.040 Uiso 1 1 calc R . . . .
C22A C 0.16080(11) 0.67636(10) 0.59004(12) 0.0343(5) Uani 1 1 d . . . . .
C23A C 0.18944(14) 0.63438(12) 0.65759(14) 0.0477(6) Uani 1 1 d . . . . .
H23A H 0.180214 0.591377 0.646455 0.057 Uiso 1 1 calc R . . . .
C24A C 0.23057(16) 0.65405(14) 0.73960(15) 0.0622(8) Uani 1 1 d . . . . .
H24A H 0.249576 0.624763 0.784408 0.075 Uiso 1 1 calc R . . . .
C25A C 0.24426(15) 0.71640(15) 0.75681(15) 0.0598(7) Uani 1 1 d . . . . .
H25A H 0.272912 0.730060 0.813429 0.072 Uiso 1 1 calc R . . . .
C26A C 0.21646(14) 0.75855(13) 0.69210(15) 0.0533(7) Uani 1 1 d . . . . .
H26A H 0.225324 0.801480 0.704138 0.064 Uiso 1 1 calc R . . . .
C27A C 0.17524(13) 0.73886(11) 0.60869(14) 0.0447(6) Uani 1 1 d . . . . .
H27A H 0.156880 0.768463 0.564248 0.054 Uiso 1 1 calc R . . . .
C28A C 0.09378(11) 0.74196(9) 0.41082(12) 0.0287(4) Uani 1 1 d . . . . .
C29A C 0.15875(14) 0.76754(11) 0.41006(17) 0.0485(6) Uani 1 1 d . . . . .
H29A H 0.200753 0.741599 0.418366 0.058 Uiso 1 1 calc R . . . .
C30A C 0.16297(18) 0.83005(12) 0.39741(19) 0.0620(8) Uani 1 1 d . . . . .
H30A H 0.208634 0.847197 0.399713 0.074 Uiso 1 1 calc R . . . .
C31A C 0.10114(18) 0.86797(11) 0.38138(17) 0.0596(7) Uani 1 1 d . . . . .
H31A H 0.103573 0.910857 0.370857 0.072 Uiso 1 1 calc R . . . .
C32A C 0.03609(16) 0.84319(12) 0.38075(18) 0.0617(8) Uani 1 1 d . . . . .
H32A H -0.006544 0.869069 0.369985 0.074 Uiso 1 1 calc R . . . .
C33A C 0.03248(13) 0.78061(11) 0.39578(16) 0.0473(6) Uani 1 1 d . . . . .
H33A H -0.012546 0.763975 0.395777 0.057 Uiso 1 1 calc R . . . .
C34A C -0.07450(12) 0.59402(10) 0.38170(14) 0.0371(5) Uani 1 1 d . . . . .
H34A H -0.063099 0.632817 0.416110 0.044 Uiso 1 1 calc R . . . .
C35A C -0.08574(14) 0.53760(11) 0.42372(16) 0.0495(6) Uani 1 1 d . . . . .
H35C H -0.068847 0.497448 0.410719 0.059 Uiso 1 1 calc R . . . .
H35D H -0.079027 0.541811 0.482584 0.059 Uiso 1 1 calc R . . . .
C36A C -0.15301(14) 0.56731(12) 0.35621(16) 0.0514(6) Uani 1 1 d . . . . .
H36C H -0.188117 0.590264 0.372901 0.062 Uiso 1 1 calc R . . . .
H36D H -0.177928 0.545865 0.300977 0.062 Uiso 1 1 calc R . . . .
B3A B -0.03397(13) 0.62972(10) 0.16352(14) 0.0275(5) Uani 1 1 d . . . . .
B4A B 0.05395(13) 0.58893(10) 0.18997(14) 0.0300(5) Uani 1 1 d . . . . .
B5A B 0.10687(13) 0.58934(11) 0.30335(14) 0.0313(5) Uani 1 1 d . . . . .
H5A H 0.170734 0.590608 0.333955 0.038 Uiso 1 1 calc R . . . .
B6A B 0.05424(13) 0.62964(10) 0.34981(14) 0.0286(5) Uani 1 1 d . . . . .
B7A B -0.03336(13) 0.58814(10) 0.32249(14) 0.0294(5) Uani 1 1 d . . . . .
B8A B -0.08609(13) 0.58874(10) 0.20928(14) 0.0307(5) Uani 1 1 d . . . . .
H8AB H -0.149966 0.589644 0.178582 0.037 Uiso 1 1 calc R . . . .
B9A B -0.03295(14) 0.54807(10) 0.16530(15) 0.0322(5) Uani 1 1 d . . . . .
H9AB H -0.061823 0.520764 0.105388 0.039 Uiso 1 1 calc R . . . .
B10A B 0.05387(14) 0.52294(11) 0.25029(15) 0.0333(5) Uani 1 1 d . . . . .
H10C H 0.082702 0.479031 0.246485 0.040 Uiso 1 1 calc R . . . .
B11A B 0.05401(14) 0.54795(11) 0.34717(15) 0.0318(5) Uani 1 1 d . . . . .
H11A H 0.083055 0.520548 0.406968 0.038 Uiso 1 1 calc R . . . .
B12A B -0.03241(14) 0.52234(11) 0.26175(15) 0.0342(5) Uani 1 1 d . . . . .
H12C H -0.060627 0.478003 0.265236 0.041 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
C1 H1 1.1200 . ?
C1 C2 1.625(3) . ?
C1 B3 1.731(3) . ?
C1 B4 1.717(3) . ?
C1 B5 1.693(3) . ?
C1 B6 1.730(3) . ?
C2 H2 1.1200 . ?
C2 B3 1.733(3) . ?
C2 B6 1.739(3) . ?
C2 B7 1.714(3) . ?
C2 B8 1.693(3) . ?
C3 C4 1.342(3) . ?
C3 C11 1.493(3) . ?
C3 B3 1.563(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.473(3) . ?
C5 C6 1.398(3) . ?
C5 C10 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 C16 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.480(3) . ?
C17 C19 1.474(3) . ?
C17 B4 1.579(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.476(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.341(3) . ?
C20 C28 1.487(3) . ?
C20 B6 1.567(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.476(3) . ?
C22 C23 1.390(3) . ?
C22 C27 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 C33 1.380(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.361(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.486(3) . ?
C34 C36 1.468(3) . ?
C34 B7 1.575(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.462(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
B3 B4 1.807(3) . ?
B3 B8 1.784(3) . ?
B3 B9 1.770(3) . ?
B4 B5 1.784(3) . ?
B4 B9 1.791(3) . ?
B4 B10 1.784(3) . ?
B5 H5 1.1200 . ?
B5 B6 1.787(3) . ?
B5 B10 1.774(3) . ?
B5 B11 1.781(3) . ?
B6 B7 1.805(3) . ?
B6 B11 1.765(3) . ?
B7 B8 1.800(3) . ?
B7 B11 1.793(3) . ?
B7 B12 1.779(3) . ?
B8 H8A 1.1200 . ?
B8 B9 1.777(3) . ?
B8 B12 1.774(3) . ?
B9 H9A 1.1200 . ?
B9 B10 1.786(3) . ?
B9 B12 1.783(3) . ?
B10 H10A 1.1200 . ?
B10 B11 1.782(3) . ?
B10 B12 1.780(3) . ?
B11 H11 1.1200 . ?
B11 B12 1.786(3) . ?
B12 H12A 1.1200 . ?
C1A H1A 1.1200 . ?
C1A C2A 1.626(3) . ?
C1A B3A 1.738(3) . ?
C1A B4A 1.724(3) . ?
C1A B5A 1.691(3) . ?
C1A B6A 1.742(3) . ?
C2A H2A 1.1200 . ?
C2A B3A 1.739(3) . ?
C2A B6A 1.736(3) . ?
C2A B7A 1.717(3) . ?
C2A B8A 1.692(3) . ?
C3A C4A 1.349(3) . ?
C3A C11A 1.487(3) . ?
C3A B3A 1.563(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.471(3) . ?
C5A C6A 1.386(3) . ?
C5A C10A 1.388(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.366(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.390(4) . ?
C8A H8AA 0.9500 . ?
C8A C9A 1.350(3) . ?
C9A H9AA 0.9500 . ?
C9A C10A 1.386(3) . ?
C10A H10B 0.9500 . ?
C11A C12A 1.369(3) . ?
C11A C16A 1.377(3) . ?
C12A H12B 0.9500 . ?
C12A C13A 1.384(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.360(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.354(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.375(3) . ?
C16A H16A 0.9500 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.495(3) . ?
C17A C19A 1.492(3) . ?
C17A B4A 1.574(3) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.467(4) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21A 1.346(3) . ?
C20A C28A 1.488(3) . ?
C20A B6A 1.563(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.479(3) . ?
C22A C23A 1.401(3) . ?
C22A C27A 1.389(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.374(3) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.380(4) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.370(4) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.394(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.390(3) . ?
C28A C33A 1.386(3) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.377(3) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.381(4) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.374(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.385(3) . ?
C33A H33A 0.9500 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.491(3) . ?
C34A C36A 1.510(3) . ?
C34A B7A 1.577(3) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.475(3) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
B3A B4A 1.799(3) . ?
B3A B8A 1.787(3) . ?
B3A B9A 1.764(3) . ?
B4A B5A 1.799(3) . ?
B4A B9A 1.788(3) . ?
B4A B10A 1.778(3) . ?
B5A H5A 1.1200 . ?
B5A B6A 1.796(3) . ?
B5A B10A 1.774(3) . ?
B5A B11A 1.779(3) . ?
B6A B7A 1.799(3) . ?
B6A B11A 1.765(3) . ?
B7A B8A 1.796(3) . ?
B7A B11A 1.789(3) . ?
B7A B12A 1.784(3) . ?
B8A H8AB 1.1200 . ?
B8A B9A 1.777(3) . ?
B8A B12A 1.777(3) . ?
B9A H9AB 1.1200 . ?
B9A B10A 1.781(3) . ?
B9A B12A 1.783(3) . ?
B10A H10C 1.1200 . ?
B10A B11A 1.788(3) . ?
B10A B12A 1.784(4) . ?
B11A H11A 1.1200 . ?
B11A B12A 1.783(3) . ?
B12A H12C 1.1200 . ?

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 C1 H1 120.3 . . ?
C2 C1 B3 62.11(11) . . ?
C2 C1 B4 112.40(14) . . ?
C2 C1 B5 112.08(14) . . ?
C2 C1 B6 62.37(12) . . ?
B3 C1 H1 116.3 . . ?
B4 C1 H1 117.7 . . ?
B4 C1 B3 63.23(12) . . ?
B4 C1 B6 116.18(14) . . ?
B5 C1 H1 118.1 . . ?
B5 C1 B3 115.87(15) . . ?
B5 C1 B4 63.10(12) . . ?
B5 C1 B6 62.95(12) . . ?
B6 C1 H1 116.2 . . ?
B6 C1 B3 116.81(15) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 B3 61.95(11) . . ?
C1 C2 B6 61.78(11) . . ?
C1 C2 B7 112.07(15) . . ?
C1 C2 B8 111.59(14) . . ?
B3 C2 H2 116.5 . . ?
B3 C2 B6 116.17(14) . . ?
B6 C2 H2 116.6 . . ?
B7 C2 H2 117.4 . . ?
B7 C2 B3 116.42(14) . . ?
B7 C2 B6 63.03(12) . . ?
B8 C2 H2 117.9 . . ?
B8 C2 B3 62.75(12) . . ?
B8 C2 B6 115.96(14) . . ?
B8 C2 B7 63.80(12) . . ?
C4 C3 C11 124.18(17) . . ?
C4 C3 B3 117.13(17) . . ?
C11 C3 B3 118.26(15) . . ?
C3 C4 H4 114.5 . . ?
C3 C4 C5 130.99(18) . . ?
C5 C4 H4 114.5 . . ?
C6 C5 C4 116.70(17) . . ?
C10 C5 C4 125.37(17) . . ?
C10 C5 C6 117.92(18) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C3 121.92(17) . . ?
C12 C11 C16 118.14(18) . . ?
C16 C11 C3 119.87(17) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 H17 114.1 . . ?
C18 C17 B4 122.94(18) . . ?
C19 C17 H17 114.1 . . ?
C19 C17 C18 59.97(16) . . ?
C19 C17 B4 121.15(19) . . ?
B4 C17 H17 114.1 . . ?
C17 C18 H18A 117.8 . . ?
C17 C18 H18B 117.8 . . ?
H18A C18 H18B 114.9 . . ?
C19 C18 C17 59.80(15) . . ?
C19 C18 H18A 117.8 . . ?
C19 C18 H18B 117.8 . . ?
C17 C19 C18 60.23(16) . . ?
C17 C19 H19A 117.7 . . ?
C17 C19 H19B 117.7 . . ?
C18 C19 H19A 117.7 . . ?
C18 C19 H19B 117.7 . . ?
H19A C19 H19B 114.9 . . ?
C21 C20 C28 124.21(17) . . ?
C21 C20 B6 118.34(17) . . ?
C28 C20 B6 117.38(15) . . ?
C20 C21 H21 114.4 . . ?
C20 C21 C22 131.26(19) . . ?
C22 C21 H21 114.4 . . ?
C23 C22 C21 125.83(18) . . ?
C23 C22 C27 117.21(19) . . ?
C27 C22 C21 116.96(19) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.5(2) . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C20 121.01(17) . . ?
C33 C28 C20 120.93(18) . . ?
C33 C28 C29 118.03(18) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(2) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(2) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.5(2) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 H34 115.5 . . ?
C35 C34 B7 118.27(18) . . ?
C36 C34 H34 115.5 . . ?
C36 C34 C35 59.34(16) . . ?
C36 C34 B7 121.1(2) . . ?
B7 C34 H34 115.5 . . ?
C34 C35 H35A 117.8 . . ?
C34 C35 H35B 117.8 . . ?
H35A C35 H35B 114.9 . . ?
C36 C35 C34 59.69(16) . . ?
C36 C35 H35A 117.8 . . ?
C36 C35 H35B 117.8 . . ?
C34 C36 H36A 117.7 . . ?
C34 C36 H36B 117.7 . . ?
C35 C36 C34 60.97(17) . . ?
C35 C36 H36A 117.7 . . ?
C35 C36 H36B 117.7 . . ?
H36A C36 H36B 114.8 . . ?
C1 B3 C2 55.94(10) . . ?
C1 B3 B4 58.02(11) . . ?
C1 B3 B8 102.63(14) . . ?
C1 B3 B9 103.03(14) . . ?
C2 B3 B4 103.32(14) . . ?
C2 B3 B8 57.51(11) . . ?
C2 B3 B9 102.99(14) . . ?
C3 B3 C1 119.07(15) . . ?
C3 B3 C2 122.45(16) . . ?
C3 B3 B4 120.72(16) . . ?
C3 B3 B8 127.37(16) . . ?
C3 B3 B9 129.73(16) . . ?
B8 B3 B4 107.80(15) . . ?
B9 B3 B4 60.09(12) . . ?
B9 B3 B8 59.98(12) . . ?
C1 B4 B3 58.75(11) . . ?
C1 B4 B5 57.79(11) . . ?
C1 B4 B9 102.71(15) . . ?
C1 B4 B10 102.72(14) . . ?
C17 B4 C1 120.92(16) . . ?
C17 B4 B3 117.91(16) . . ?
C17 B4 B5 121.91(17) . . ?
C17 B4 B9 126.00(16) . . ?
C17 B4 B10 128.50(17) . . ?
B5 B4 B3 107.76(15) . . ?
B5 B4 B9 107.29(15) . . ?
B9 B4 B3 58.92(12) . . ?
B10 B4 B3 107.15(15) . . ?
B10 B4 B5 59.63(12) . . ?
B10 B4 B9 59.93(12) . . ?
C1 B5 B4 59.11(11) . . ?
C1 B5 H5 125.1 . . ?
C1 B5 B6 59.53(11) . . ?
C1 B5 B10 104.11(15) . . ?
C1 B5 B11 104.03(16) . . ?
B4 B5 H5 120.3 . . ?
B4 B5 B6 110.00(15) . . ?
B6 B5 H5 120.7 . . ?
B10 B5 B4 60.16(12) . . ?
B10 B5 H5 122.6 . . ?
B10 B5 B6 108.14(16) . . ?
B10 B5 B11 60.17(13) . . ?
B11 B5 B4 108.84(16) . . ?
B11 B5 H5 122.7 . . ?
B11 B5 B6 59.30(12) . . ?
C1 B6 C2 55.85(10) . . ?
C1 B6 B5 57.52(11) . . ?
C1 B6 B7 103.12(14) . . ?
C1 B6 B11 103.17(15) . . ?
C2 B6 B5 102.57(14) . . ?
C2 B6 B7 57.79(11) . . ?
C2 B6 B11 103.09(15) . . ?
C20 B6 C1 120.77(16) . . ?
C20 B6 C2 118.61(16) . . ?
C20 B6 B5 126.60(17) . . ?
C20 B6 B7 122.04(17) . . ?
C20 B6 B11 130.95(16) . . ?
B5 B6 B7 107.91(15) . . ?
B11 B6 B5 60.17(13) . . ?
B11 B6 B7 60.26(13) . . ?
C2 B7 B6 59.17(11) . . ?
C2 B7 B8 57.53(11) . . ?
C2 B7 B11 103.00(15) . . ?
C2 B7 B12 102.64(15) . . ?
C34 B7 C2 121.53(16) . . ?
C34 B7 B6 118.74(17) . . ?
C34 B7 B8 121.93(18) . . ?
C34 B7 B11 125.73(17) . . ?
C34 B7 B12 127.62(17) . . ?
B8 B7 B6 107.63(15) . . ?
B11 B7 B6 58.77(12) . . ?
B11 B7 B8 107.09(15) . . ?
B12 B7 B6 107.02(16) . . ?
B12 B7 B8 59.42(12) . . ?
B12 B7 B11 59.99(13) . . ?
C2 B8 B3 59.74(11) . . ?
C2 B8 B7 58.67(11) . . ?
C2 B8 H8A 125.1 . . ?
C2 B8 B9 104.39(15) . . ?
C2 B8 B12 103.72(15) . . ?
B3 B8 B7 109.67(15) . . ?
B3 B8 H8A 120.5 . . ?
B7 B8 H8A 120.8 . . ?
B9 B8 B3 59.62(12) . . ?
B9 B8 B7 108.54(16) . . ?
B9 B8 H8A 122.4 . . ?
B12 B8 B3 108.30(16) . . ?
B12 B8 B7 59.70(12) . . ?
B12 B8 H8A 122.8 . . ?
B12 B8 B9 60.30(12) . . ?
B3 B9 B4 60.99(12) . . ?
B3 B9 B8 60.40(12) . . ?
B3 B9 H9A 120.9 . . ?
B3 B9 B10 108.71(15) . . ?
B3 B9 B12 108.50(15) . . ?
B4 B9 H9A 121.2 . . ?
B8 B9 B4 108.84(15) . . ?
B8 B9 H9A 121.6 . . ?
B8 B9 B10 107.83(15) . . ?
B8 B9 B12 59.78(12) . . ?
B10 B9 B4 59.83(12) . . ?
B10 B9 H9A 121.9 . . ?
B12 B9 B4 108.11(15) . . ?
B12 B9 H9A 121.8 . . ?
B12 B9 B10 59.85(13) . . ?
B4 B10 B9 60.24(12) . . ?
B4 B10 H10A 121.2 . . ?
B5 B10 B4 60.21(12) . . ?
B5 B10 B9 107.99(15) . . ?
B5 B10 H10A 121.8 . . ?
B5 B10 B11 60.11(12) . . ?
B5 B10 B12 108.01(16) . . ?
B9 B10 H10A 121.7 . . ?
B11 B10 B4 108.83(15) . . ?
B11 B10 B9 108.32(16) . . ?
B11 B10 H10A 121.3 . . ?
B12 B10 B4 108.57(15) . . ?
B12 B10 B9 60.01(13) . . ?
B12 B10 H10A 121.6 . . ?
B12 B10 B11 60.16(13) . . ?
B5 B11 B7 108.76(15) . . ?
B5 B11 B10 59.73(13) . . ?
B5 B11 H11 121.7 . . ?
B5 B11 B12 107.48(16) . . ?
B6 B11 B5 60.53(12) . . ?
B6 B11 B7 60.97(12) . . ?
B6 B11 B10 108.78(15) . . ?
B6 B11 H11 120.8 . . ?
B6 B11 B12 108.49(16) . . ?
B7 B11 H11 121.3 . . ?
B10 B11 B7 108.20(16) . . ?
B10 B11 H11 121.7 . . ?
B10 B11 B12 59.87(13) . . ?
B12 B11 B7 59.63(13) . . ?
B12 B11 H11 122.1 . . ?
B7 B12 B9 109.19(15) . . ?
B7 B12 B10 108.88(16) . . ?
B7 B12 B11 60.38(13) . . ?
B7 B12 H12A 120.7 . . ?
B8 B12 B7 60.88(12) . . ?
B8 B12 B9 59.92(12) . . ?
B8 B12 B10 108.17(15) . . ?
B8 B12 B11 108.55(15) . . ?
B8 B12 H12A 121.5 . . ?
B9 B12 B11 108.27(16) . . ?
B9 B12 H12A 121.4 . . ?
B10 B12 B9 60.14(12) . . ?
B10 B12 B11 59.97(13) . . ?
B10 B12 H12A 121.6 . . ?
B11 B12 H12A 121.6 . . ?
C2A C1A H1A 120.7 . . ?
C2A C1A B3A 62.14(12) . . ?
C2A C1A B4A 112.03(15) . . ?
C2A C1A B5A 111.81(15) . . ?
C2A C1A B6A 61.95(12) . . ?
B3A C1A H1A 116.7 . . ?
B3A C1A B6A 116.41(15) . . ?
B4A C1A H1A 117.7 . . ?
B4A C1A B3A 62.61(12) . . ?
B4A C1A B6A 116.47(15) . . ?
B5A C1A H1A 117.9 . . ?
B5A C1A B3A 115.60(15) . . ?
B5A C1A B4A 63.57(13) . . ?
B5A C1A B6A 63.08(12) . . ?
B6A C1A H1A 116.2 . . ?
C1A C2A H2A 120.5 . . ?
C1A C2A B3A 62.12(12) . . ?
C1A C2A B6A 62.31(12) . . ?
C1A C2A B7A 112.23(15) . . ?
C1A C2A B8A 111.81(15) . . ?
B3A C2A H2A 116.3 . . ?
B6A C2A H2A 116.4 . . ?
B6A C2A B3A 116.69(15) . . ?
B7A C2A H2A 117.6 . . ?
B7A C2A B3A 116.27(15) . . ?
B7A C2A B6A 62.80(12) . . ?
B8A C2A H2A 118.0 . . ?
B8A C2A B3A 62.76(12) . . ?
B8A C2A B6A 115.87(15) . . ?
B8A C2A B7A 63.59(12) . . ?
C4A C3A C11A 123.43(17) . . ?
C4A C3A B3A 117.47(17) . . ?
C11A C3A B3A 119.09(16) . . ?
C3A C4A H4A 114.1 . . ?
C3A C4A C5A 131.86(18) . . ?
C5A C4A H4A 114.1 . . ?
C6A C5A C4A 116.70(19) . . ?
C6A C5A C10A 116.73(19) . . ?
C10A C5A C4A 126.52(18) . . ?
C5A C6A H6A 119.1 . . ?
C7A C6A C5A 121.8(2) . . ?
C7A C6A H6A 119.1 . . ?
C6A C7A H7A 119.9 . . ?
C6A C7A C8A 120.3(2) . . ?
C8A C7A H7A 119.9 . . ?
C7A C8A H8AA 120.5 . . ?
C9A C8A C7A 119.0(2) . . ?
C9A C8A H8AA 120.5 . . ?
C8A C9A H9AA 119.7 . . ?
C8A C9A C10A 120.7(2) . . ?
C10A C9A H9AA 119.7 . . ?
C5A C10A H10B 119.3 . . ?
C9A C10A C5A 121.4(2) . . ?
C9A C10A H10B 119.3 . . ?
C12A C11A C3A 121.24(19) . . ?
C12A C11A C16A 117.6(2) . . ?
C16A C11A C3A 121.14(18) . . ?
C11A C12A H12B 119.8 . . ?
C11A C12A C13A 120.4(2) . . ?
C13A C12A H12B 119.8 . . ?
C12A C13A H13A 119.5 . . ?
C14A C13A C12A 121.0(3) . . ?
C14A C13A H13A 119.5 . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A C13A 119.1(2) . . ?
C15A C14A H14A 120.5 . . ?
C14A C15A H15A 119.8 . . ?
C14A C15A C16A 120.4(2) . . ?
C16A C15A H15A 119.8 . . ?
C11A C16A H16A 119.3 . . ?
C15A C16A C11A 121.5(2) . . ?
C15A C16A H16A 119.3 . . ?
C18A C17A H17A 115.3 . . ?
C18A C17A B4A 118.7(2) . . ?
C19A C17A H17A 115.3 . . ?
C19A C17A C18A 58.83(17) . . ?
C19A C17A B4A 121.62(19) . . ?
B4A C17A H17A 115.3 . . ?
C17A C18A H18C 117.7 . . ?
C17A C18A H18D 117.7 . . ?
H18C C18A H18D 114.8 . . ?
C19A C18A C17A 60.49(17) . . ?
C19A C18A H18C 117.7 . . ?
C19A C18A H18D 117.7 . . ?
C17A C19A H19C 117.7 . . ?
C17A C19A H19D 117.7 . . ?
C18A C19A C17A 60.67(16) . . ?
C18A C19A H19C 117.7 . . ?
C18A C19A H19D 117.7 . . ?
H19C C19A H19D 114.8 . . ?
C21A C20A C28A 123.91(18) . . ?
C21A C20A B6A 117.17(18) . . ?
C28A C20A B6A 118.88(16) . . ?
C20A C21A H21A 114.0 . . ?
C20A C21A C22A 132.0(2) . . ?
C22A C21A H21A 114.0 . . ?
C23A C22A C21A 116.2(2) . . ?
C27A C22A C21A 126.06(19) . . ?
C27A C22A C23A 117.7(2) . . ?
C22A C23A H23A 119.3 . . ?
C24A C23A C22A 121.4(2) . . ?
C24A C23A H23A 119.3 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0(2) . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A C24A 119.9(2) . . ?
C26A C25A H25A 120.1 . . ?
C25A C26A H26A 119.8 . . ?
C25A C26A C27A 120.5(3) . . ?
C27A C26A H26A 119.8 . . ?
C22A C27A C26A 120.6(2) . . ?
C22A C27A H27A 119.7 . . ?
C26A C27A H27A 119.7 . . ?
C29A C28A C20A 120.51(18) . . ?
C33A C28A C20A 121.17(18) . . ?
C33A C28A C29A 118.3(2) . . ?
C28A C29A H29A 119.6 . . ?
C30A C29A C28A 120.8(2) . . ?
C30A C29A H29A 119.6 . . ?
C29A C30A H30A 119.8 . . ?
C29A C30A C31A 120.4(2) . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A H31A 120.2 . . ?
C32A C31A C30A 119.5(2) . . ?
C32A C31A H31A 120.2 . . ?
C31A C32A H32A 119.9 . . ?
C31A C32A C33A 120.2(2) . . ?
C33A C32A H32A 119.9 . . ?
C28A C33A H33A 119.6 . . ?
C32A C33A C28A 120.8(2) . . ?
C32A C33A H33A 119.6 . . ?
C35A C34A H34A 115.2 . . ?
C35A C34A C36A 58.86(15) . . ?
C35A C34A B7A 119.45(19) . . ?
C36A C34A H34A 115.2 . . ?
C36A C34A B7A 121.29(19) . . ?
B7A C34A H34A 115.2 . . ?
C34A C35A H35C 117.6 . . ?
C34A C35A H35D 117.6 . . ?
H35C C35A H35D 114.8 . . ?
C36A C35A C34A 61.19(15) . . ?
C36A C35A H35C 117.6 . . ?
C36A C35A H35D 117.6 . . ?
C34A C36A H36C 117.8 . . ?
C34A C36A H36D 117.8 . . ?
C35A C36A C34A 59.95(15) . . ?
C35A C36A H36C 117.8 . . ?
C35A C36A H36D 117.8 . . ?
H36C C36A H36D 114.9 . . ?
C1A B3A C2A 55.74(11) . . ?
C1A B3A B4A 58.31(12) . . ?
C1A B3A B8A 102.40(15) . . ?
C1A B3A B9A 103.22(15) . . ?
C2A B3A B4A 103.47(15) . . ?
C2A B3A B8A 57.33(12) . . ?
C2A B3A B9A 102.96(15) . . ?
C3A B3A C1A 120.64(16) . . ?
C3A B3A C2A 121.10(16) . . ?
C3A B3A B4A 123.16(17) . . ?
C3A B3A B8A 124.73(17) . . ?
C3A B3A B9A 129.67(17) . . ?
B8A B3A B4A 108.01(16) . . ?
B9A B3A B4A 60.25(13) . . ?
B9A B3A B8A 60.06(13) . . ?
C1A B4A B3A 59.09(12) . . ?
C1A B4A B5A 57.31(12) . . ?
C1A B4A B9A 102.79(15) . . ?
C1A B4A B10A 102.48(15) . . ?
C17A B4A C1A 121.56(17) . . ?
C17A B4A B3A 118.33(17) . . ?
C17A B4A B5A 122.20(18) . . ?
C17A B4A B9A 125.78(18) . . ?
C17A B4A B10A 127.89(17) . . ?
B5A B4A B3A 107.52(15) . . ?
B9A B4A B3A 58.90(13) . . ?
B9A B4A B5A 106.96(16) . . ?
B10A B4A B3A 107.18(16) . . ?
B10A B4A B5A 59.48(13) . . ?
B10A B4A B9A 59.93(13) . . ?
C1A B5A B4A 59.12(12) . . ?
C1A B5A H5A 124.9 . . ?
C1A B5A B6A 59.85(12) . . ?
C1A B5A B10A 104.00(16) . . ?
C1A B5A B11A 104.20(16) . . ?
B4A B5A H5A 120.5 . . ?
B6A B5A B4A 110.11(16) . . ?
B6A B5A H5A 120.6 . . ?
B10A B5A B4A 59.67(13) . . ?
B10A B5A H5A 122.7 . . ?
B10A B5A B6A 108.26(16) . . ?
B10A B5A B11A 60.44(13) . . ?
B11A B5A B4A 108.64(16) . . ?
B11A B5A H5A 122.7 . . ?
B11A B5A B6A 59.18(13) . . ?
C1A B6A B5A 57.07(12) . . ?
C1A B6A B7A 103.22(15) . . ?
C1A B6A B11A 102.66(15) . . ?
C2A B6A C1A 55.74(11) . . ?
C2A B6A B5A 102.07(15) . . ?
C2A B6A B7A 58.09(12) . . ?
C2A B6A B11A 102.97(15) . . ?
C20A B6A C1A 121.06(17) . . ?
C20A B6A C2A 121.04(17) . . ?
C20A B6A B5A 124.55(17) . . ?
C20A B6A B7A 123.68(17) . . ?
C20A B6A B11A 129.77(17) . . ?
B5A B6A B7A 107.73(16) . . ?
B11A B6A B5A 59.92(13) . . ?
B11A B6A B7A 60.25(13) . . ?
C2A B7A B6A 59.11(12) . . ?
C2A B7A B8A 57.52(12) . . ?
C2A B7A B11A 102.74(15) . . ?
C2A B7A B12A 102.60(15) . . ?
C34A B7A C2A 121.90(17) . . ?
C34A B7A B6A 118.99(17) . . ?
C34A B7A B8A 121.56(18) . . ?
C34A B7A B11A 126.00(17) . . ?
C34A B7A B12A 127.13(17) . . ?
B8A B7A B6A 107.80(15) . . ?
B11A B7A B6A 58.93(13) . . ?
B11A B7A B8A 106.98(16) . . ?
B12A B7A B6A 107.29(16) . . ?
B12A B7A B8A 59.51(13) . . ?
B12A B7A B11A 59.88(13) . . ?
C2A B8A B3A 59.91(12) . . ?
C2A B8A B7A 58.89(12) . . ?
C2A B8A H8AB 124.9 . . ?
C2A B8A B9A 104.36(16) . . ?
C2A B8A B12A 103.94(16) . . ?
B3A B8A B7A 110.01(16) . . ?
B3A B8A H8AB 120.6 . . ?
B7A B8A H8AB 120.5 . . ?
B9A B8A B3A 59.34(13) . . ?
B9A B8A B7A 108.72(16) . . ?
B9A B8A H8AB 122.6 . . ?
B12A B8A B3A 108.15(17) . . ?
B12A B8A B7A 59.90(13) . . ?
B12A B8A H8AB 122.8 . . ?
B12A B8A B9A 60.22(13) . . ?
B3A B9A B4A 60.85(13) . . ?
B3A B9A B8A 60.61(13) . . ?
B3A B9A H9AB 120.8 . . ?
B3A B9A B10A 108.58(16) . . ?
B3A B9A B12A 108.89(16) . . ?
B4A B9A H9AB 121.2 . . ?
B8A B9A B4A 108.92(16) . . ?
B8A B9A H9AB 121.5 . . ?
B8A B9A B10A 107.88(16) . . ?
B8A B9A B12A 59.88(13) . . ?
B10A B9A B4A 59.74(13) . . ?
B10A B9A H9AB 121.9 . . ?
B10A B9A B12A 60.06(13) . . ?
B12A B9A B4A 108.41(16) . . ?
B12A B9A H9AB 121.5 . . ?
B4A B10A B9A 60.33(13) . . ?
B4A B10A H10C 120.7 . . ?
B4A B10A B11A 109.14(16) . . ?
B4A B10A B12A 108.85(16) . . ?
B5A B10A B4A 60.85(13) . . ?
B5A B10A B9A 108.34(16) . . ?
B5A B10A H10C 121.6 . . ?
B5A B10A B11A 59.89(13) . . ?
B5A B10A B12A 107.90(16) . . ?
B9A B10A H10C 121.7 . . ?
B9A B10A B11A 108.07(16) . . ?
B9A B10A B12A 60.01(13) . . ?
B11A B10A H10C 121.6 . . ?
B12A B10A H10C 121.7 . . ?
B12A B10A B11A 59.89(13) . . ?
B5A B11A B7A 108.94(16) . . ?
B5A B11A B10A 59.66(13) . . ?
B5A B11A H11A 121.5 . . ?
B5A B11A B12A 107.74(16) . . ?
B6A B11A B5A 60.90(13) . . ?
B6A B11A B7A 60.82(13) . . ?
B6A B11A B10A 109.02(16) . . ?
B6A B11A H11A 120.6 . . ?
B6A B11A B12A 108.83(16) . . ?
B7A B11A H11A 121.2 . . ?
B10A B11A B7A 108.34(16) . . ?
B10A B11A H11A 121.6 . . ?
B12A B11A B7A 59.91(13) . . ?
B12A B11A B10A 59.92(13) . . ?
B12A B11A H11A 121.9 . . ?
B7A B12A H12C 120.9 . . ?
B8A B12A B7A 60.59(13) . . ?
B8A B12A B9A 59.90(13) . . ?
B8A B12A B10A 107.80(16) . . ?
B8A B12A B11A 108.10(16) . . ?
B8A B12A H12C 121.8 . . ?
B9A B12A B7A 109.01(16) . . ?
B9A B12A B10A 59.93(13) . . ?
B9A B12A B11A 108.24(17) . . ?
B9A B12A H12C 121.5 . . ?
B10A B12A B7A 108.79(17) . . ?
B10A B12A H12C 121.6 . . ?
B11A B12A B7A 60.21(13) . . ?
B11A B12A B10A 60.19(13) . . ?
B11A B12A H12C 121.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

