# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_4i
_database_code_depnum_ccdc_archive 'CCDC 2442891'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2025-04-10 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H28 B10'
_chemical_formula_sum            'C16 H28 B10'
_chemical_formula_weight         328.48
_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 0.0137 0.0067 '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 0.0070 0.0029 '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                   10.4627(2)
_cell_length_b                   10.4073(2)
_cell_length_c                   17.9164(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.4750(10)
_cell_angle_gamma                90
_cell_volume                     1904.83(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.87
_cell_measurement_theta_min      4.30
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1404 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.7920.
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    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20159
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.852
_diffrn_reflns_theta_min         3.928
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3168
_reflns_number_total             3593
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.040
_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)+(0.0642P)²+0.7710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1236
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
2.e Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B5(H5A), B6(H6), B7(H7), B8(H8A), B9(H9), B10(H10), B11(H11A),
  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 0.42263(12) 0.56394(13) 0.77564(7) 0.0184(3) Uani 1 1 d . . . . .
H1 H 0.343478 0.621336 0.793204 0.022 Uiso 1 1 calc R U . . .
C2 C 0.56337(12) 0.62835(13) 0.77543(7) 0.0205(3) Uani 1 1 d . . . . .
H2 H 0.583594 0.731132 0.792481 0.025 Uiso 1 1 calc R U . . .
C3 C 0.38682(12) 0.72386(13) 0.64355(7) 0.0189(3) Uani 1 1 d . . . . .
H3 H 0.333386 0.766623 0.676432 0.023 Uiso 1 1 calc R U . . .
C4 C 0.29492(14) 0.69055(14) 0.56452(8) 0.0287(3) Uani 1 1 d . . . . .
H4A H 0.305266 0.599715 0.550516 0.034 Uiso 1 1 calc R U . . .
H4B H 0.202000 0.706601 0.565428 0.034 Uiso 1 1 calc R U . . .
C5 C 0.34213(16) 0.78222(15) 0.50888(8) 0.0314(4) Uani 1 1 d . . . . .
H5 H 0.314794 0.757184 0.453845 0.038 Uiso 1 1 calc R U . . .
C6 C 0.30617(15) 0.92051(14) 0.52635(8) 0.0301(3) Uani 1 1 d . . . . .
H6A H 0.214999 0.925591 0.533343 0.036 Uiso 1 1 calc R U . . .
H6B H 0.316640 0.979934 0.484935 0.036 Uiso 1 1 calc R U . . .
C7 C 0.40567(14) 0.95175(14) 0.60195(8) 0.0266(3) Uani 1 1 d . . . . .
H7A H 0.465098 1.022393 0.594578 0.032 Uiso 1 1 calc R U . . .
H7B H 0.360176 0.975882 0.642945 0.032 Uiso 1 1 calc R U . . .
C8 C 0.48070(13) 0.82519(13) 0.62072(8) 0.0227(3) Uani 1 1 d . . . . .
H8 H 0.566752 0.833654 0.657718 0.027 Uiso 1 1 calc R U . . .
C9 C 0.49037(15) 0.77946(15) 0.54086(9) 0.0325(4) Uani 1 1 d . . . . .
H9A H 0.528024 0.692160 0.541062 0.039 Uiso 1 1 calc R U . . .
H9B H 0.538545 0.840395 0.514588 0.039 Uiso 1 1 calc R U . . .
C10 C 0.22200(12) 0.44145(13) 0.66682(7) 0.0193(3) Uani 1 1 d . . . . .
C11 C 0.13289(13) 0.51603(14) 0.69666(8) 0.0243(3) Uani 1 1 d . . . . .
H11 H 0.166175 0.572776 0.737802 0.029 Uiso 1 1 calc R U . . .
C12 C -0.00112(14) 0.51071(16) 0.66893(9) 0.0312(3) Uani 1 1 d . . . . .
H12 H -0.058001 0.561806 0.691401 0.037 Uiso 1 1 calc R U . . .
C13 C -0.05145(14) 0.43048(16) 0.60831(9) 0.0317(4) Uani 1 1 d . . . . .
H13 H -0.143131 0.426460 0.588173 0.038 Uiso 1 1 calc R U . . .
C14 C 0.03341(14) 0.35627(15) 0.57743(8) 0.0299(3) Uani 1 1 d . . . . .
H14 H -0.001587 0.300890 0.535884 0.036 Uiso 1 1 calc R U . . .
C15 C 0.16889(13) 0.35953(14) 0.60497(8) 0.0249(3) Uani 1 1 d . . . . .
C16 C 0.25167(16) 0.27687(19) 0.56504(11) 0.0450(5) Uani 1 1 d . . . . .
H16A H 0.290723 0.330301 0.530813 0.067 Uiso 1 1 calc R U . . .
H16B H 0.196873 0.210398 0.535219 0.067 Uiso 1 1 calc R U . . .
H16C H 0.321263 0.236148 0.603106 0.067 Uiso 1 1 calc R U . . .
B3 B 0.45711(13) 0.60320(15) 0.68766(8) 0.0175(3) Uani 1 1 d . . . . .
B4 B 0.37485(14) 0.45493(14) 0.70305(8) 0.0183(3) Uani 1 1 d . . . . .
B5 B 0.43661(15) 0.40690(15) 0.80112(9) 0.0226(3) Uani 1 1 d . . . . .
H5A H 0.371953 0.354755 0.833348 0.027 Uiso 1 1 calc R U . . .
B6 B 0.55331(15) 0.52171(16) 0.84729(9) 0.0244(3) Uani 1 1 d . . . . .
H6 H 0.565299 0.546743 0.909218 0.029 Uiso 1 1 calc R U . . .
B7 B 0.62898(14) 0.56910(15) 0.70420(9) 0.0218(3) Uani 1 1 d . . . . .
H7 H 0.693445 0.624018 0.673103 0.026 Uiso 1 1 calc R U . . .
B8 B 0.51241(14) 0.45463(15) 0.65784(8) 0.0206(3) Uani 1 1 d . . . . .
H8A H 0.499886 0.432124 0.595548 0.025 Uiso 1 1 calc R U . . .
B9 B 0.49876(15) 0.33335(15) 0.72699(9) 0.0226(3) Uani 1 1 d . . . . .
H9 H 0.476862 0.230765 0.710052 0.027 Uiso 1 1 calc R U . . .
B10 B 0.60734(15) 0.37487(16) 0.81599(9) 0.0254(3) Uani 1 1 d . . . . .
H10 H 0.656384 0.300283 0.857506 0.030 Uiso 1 1 calc R U . . .
B11 B 0.68734(14) 0.52052(16) 0.80111(9) 0.0257(3) Uani 1 1 d . . . . .
H11A H 0.789018 0.543916 0.832966 0.031 Uiso 1 1 calc R U . . .
B12 B 0.65403(14) 0.40372(16) 0.72712(9) 0.0249(3) Uani 1 1 d . . . . .
H12A H 0.734347 0.347341 0.710084 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.1200 . ?
C1 C2 1.6186(17) . ?
C1 B3 1.7399(18) . ?
C1 B4 1.7167(19) . ?
C1 B5 1.695(2) . ?
C1 B6 1.7183(19) . ?
C2 H2 1.1200 . ?
C2 B3 1.7384(18) . ?
C2 B6 1.720(2) . ?
C2 B7 1.6907(19) . ?
C2 B11 1.7017(19) . ?
C3 H3 1.0000 . ?
C3 C4 1.5689(17) . ?
C3 C8 1.5549(17) . ?
C3 B3 1.5784(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.536(2) . ?
C5 H5 1.0000 . ?
C5 C6 1.537(2) . ?
C5 C9 1.533(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5541(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5329(19) . ?
C8 H8 1.0000 . ?
C8 C9 1.532(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.4046(19) . ?
C10 C15 1.4133(19) . ?
C10 B4 1.5969(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3838(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3971(19) . ?
C15 C16 1.507(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
B3 B4 1.817(2) . ?
B3 B7 1.7936(19) . ?
B3 B8 1.773(2) . ?
B4 B5 1.807(2) . ?
B4 B8 1.798(2) . ?
B4 B9 1.796(2) . ?
B5 H5A 1.1200 . ?
B5 B6 1.779(2) . ?
B5 B9 1.774(2) . ?
B5 B10 1.780(2) . ?
B6 H6 1.1200 . ?
B6 B10 1.763(2) . ?
B6 B11 1.775(2) . ?
B7 H7 1.1200 . ?
B7 B8 1.777(2) . ?
B7 B11 1.785(2) . ?
B7 B12 1.776(2) . ?
B8 H8A 1.1200 . ?
B8 B9 1.796(2) . ?
B8 B12 1.795(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.799(2) . ?
B9 B12 1.781(2) . ?
B10 H10 1.1200 . ?
B10 B11 1.779(2) . ?
B10 B12 1.789(2) . ?
B11 H11A 1.1200 . ?
B11 B12 1.777(2) . ?
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 120.5 . . ?
C2 C1 B3 62.22(8) . . ?
C2 C1 B4 112.84(10) . . ?
C2 C1 B5 111.99(10) . . ?
C2 C1 B6 61.98(8) . . ?
B3 C1 H1 116.1 . . ?
B4 C1 H1 117.0 . . ?
B4 C1 B3 63.41(8) . . ?
B4 C1 B6 116.84(11) . . ?
B5 C1 H1 117.7 . . ?
B5 C1 B3 116.61(10) . . ?
B5 C1 B4 63.95(8) . . ?
B5 C1 B6 62.84(9) . . ?
B6 C1 H1 116.3 . . ?
B6 C1 B3 116.72(10) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 B3 62.32(8) . . ?
C1 C2 B6 61.86(8) . . ?
C1 C2 B7 111.63(10) . . ?
C1 C2 B11 111.52(11) . . ?
B3 C2 H2 115.9 . . ?
B6 C2 H2 116.8 . . ?
B6 C2 B3 116.70(10) . . ?
B7 C2 H2 118.1 . . ?
B7 C2 B3 63.06(8) . . ?
B7 C2 B6 115.47(11) . . ?
B7 C2 B11 63.48(9) . . ?
B11 C2 H2 117.9 . . ?
B11 C2 B3 116.52(11) . . ?
B11 C2 B6 62.51(9) . . ?
C4 C3 H3 108.6 . . ?
C4 C3 B3 113.86(11) . . ?
C8 C3 H3 108.6 . . ?
C8 C3 C4 102.20(10) . . ?
C8 C3 B3 114.76(10) . . ?
B3 C3 H3 108.6 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 C3 103.19(11) . . ?
C5 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C4 C5 H5 114.5 . . ?
C4 C5 C6 108.79(12) . . ?
C6 C5 H5 114.5 . . ?
C9 C5 C4 100.78(11) . . ?
C9 C5 H5 114.5 . . ?
C9 C5 C6 102.35(12) . . ?
C5 C6 H6A 111.2 . . ?
C5 C6 H6B 111.2 . . ?
C5 C6 C7 103.07(11) . . ?
H6A C6 H6B 109.1 . . ?
C7 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
C6 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C8 C7 C6 103.08(11) . . ?
C8 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C3 C8 H8 114.5 . . ?
C7 C8 C3 108.53(11) . . ?
C7 C8 H8 114.5 . . ?
C9 C8 C3 102.00(11) . . ?
C9 C8 C7 101.31(11) . . ?
C9 C8 H8 114.5 . . ?
C5 C9 H9A 112.8 . . ?
C5 C9 H9B 112.8 . . ?
C8 C9 C5 94.45(11) . . ?
C8 C9 H9A 112.8 . . ?
C8 C9 H9B 112.8 . . ?
H9A C9 H9B 110.3 . . ?
C11 C10 C15 116.80(12) . . ?
C11 C10 B4 119.04(11) . . ?
C15 C10 B4 124.15(12) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 C10 123.07(13) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.42(14) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.00(13) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.45(13) . . ?
C15 C14 H14 118.8 . . ?
C10 C15 C16 123.21(13) . . ?
C14 C15 C10 119.26(13) . . ?
C14 C15 C16 117.51(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 B3 B4 57.67(8) . . ?
C1 B3 B7 101.57(9) . . ?
C1 B3 B8 102.31(10) . . ?
C2 B3 C1 55.47(7) . . ?
C2 B3 B4 102.82(10) . . ?
C2 B3 B7 57.17(8) . . ?
C2 B3 B8 102.55(10) . . ?
C3 B3 C1 118.36(11) . . ?
C3 B3 C2 118.09(11) . . ?
C3 B3 B4 124.54(10) . . ?
C3 B3 B7 125.61(11) . . ?
C3 B3 B8 133.62(11) . . ?
B7 B3 B4 107.33(10) . . ?
B8 B3 B4 60.08(8) . . ?
B8 B3 B7 59.77(8) . . ?
C1 B4 B3 58.92(8) . . ?
C1 B4 B5 57.43(8) . . ?
C1 B4 B8 102.24(10) . . ?
C1 B4 B9 101.98(10) . . ?
C10 B4 C1 117.92(11) . . ?
C10 B4 B3 118.60(11) . . ?
C10 B4 B5 119.17(11) . . ?
C10 B4 B8 130.21(11) . . ?
C10 B4 B9 130.02(11) . . ?
B5 B4 B3 107.52(10) . . ?
B8 B4 B3 58.76(8) . . ?
B8 B4 B5 106.55(10) . . ?
B9 B4 B3 107.06(10) . . ?
B9 B4 B5 58.99(8) . . ?
B9 B4 B8 59.96(8) . . ?
C1 B5 B4 58.62(8) . . ?
C1 B5 H5A 125.4 . . ?
C1 B5 B6 59.23(8) . . ?
C1 B5 B9 103.81(10) . . ?
C1 B5 B10 104.26(10) . . ?
B4 B5 H5A 120.4 . . ?
B6 B5 B4 109.37(11) . . ?
B6 B5 H5A 121.1 . . ?
B6 B5 B10 59.37(9) . . ?
B9 B5 B4 60.21(8) . . ?
B9 B5 H5A 122.5 . . ?
B9 B5 B6 108.19(11) . . ?
B9 B5 B10 60.84(9) . . ?
B10 B5 B4 109.51(10) . . ?
B10 B5 H5A 122.0 . . ?
C1 B6 C2 56.16(7) . . ?
C1 B6 B5 57.93(8) . . ?
C1 B6 H6 125.5 . . ?
C1 B6 B10 104.01(10) . . ?
C1 B6 B11 103.57(10) . . ?
C2 B6 B5 103.41(10) . . ?
C2 B6 H6 125.4 . . ?
C2 B6 B10 104.21(11) . . ?
C2 B6 B11 58.24(8) . . ?
B5 B6 H6 122.4 . . ?
B10 B6 B5 60.32(9) . . ?
B10 B6 H6 122.8 . . ?
B10 B6 B11 60.38(9) . . ?
B11 B6 B5 108.08(11) . . ?
B11 B6 H6 122.2 . . ?
C2 B7 B3 59.77(8) . . ?
C2 B7 H7 125.2 . . ?
C2 B7 B8 104.34(10) . . ?
C2 B7 B11 58.56(8) . . ?
C2 B7 B12 104.05(11) . . ?
B3 B7 H7 120.4 . . ?
B8 B7 B3 59.54(8) . . ?
B8 B7 H7 122.4 . . ?
B8 B7 B11 108.71(11) . . ?
B11 B7 B3 109.69(10) . . ?
B11 B7 H7 120.8 . . ?
B12 B7 B3 108.82(10) . . ?
B12 B7 H7 122.3 . . ?
B12 B7 B8 60.69(9) . . ?
B12 B7 B11 59.87(9) . . ?
B3 B8 B4 61.16(8) . . ?
B3 B8 B7 60.68(8) . . ?
B3 B8 H8A 120.5 . . ?
B3 B8 B9 108.98(10) . . ?
B3 B8 B12 108.87(10) . . ?
B4 B8 H8A 121.1 . . ?
B7 B8 B4 108.88(10) . . ?
B7 B8 H8A 121.8 . . ?
B7 B8 B9 107.31(11) . . ?
B7 B8 B12 59.61(9) . . ?
B9 B8 B4 59.97(8) . . ?
B9 B8 H8A 122.1 . . ?
B12 B8 B4 108.09(10) . . ?
B12 B8 H8A 121.9 . . ?
B12 B8 B9 59.49(8) . . ?
B4 B9 H9 120.8 . . ?
B4 B9 B10 109.11(11) . . ?
B5 B9 B4 60.81(8) . . ?
B5 B9 B8 108.05(11) . . ?
B5 B9 H9 121.8 . . ?
B5 B9 B10 59.74(8) . . ?
B5 B9 B12 107.66(11) . . ?
B8 B9 B4 60.06(8) . . ?
B8 B9 H9 121.7 . . ?
B8 B9 B10 108.27(11) . . ?
B10 B9 H9 121.5 . . ?
B12 B9 B4 108.77(11) . . ?
B12 B9 B8 60.24(8) . . ?
B12 B9 H9 121.7 . . ?
B12 B9 B10 59.94(9) . . ?
B5 B10 B9 59.42(8) . . ?
B5 B10 H10 122.0 . . ?
B5 B10 B12 107.07(10) . . ?
B6 B10 B5 60.31(9) . . ?
B6 B10 B9 107.80(10) . . ?
B6 B10 H10 121.5 . . ?
B6 B10 B11 60.17(9) . . ?
B6 B10 B12 107.81(11) . . ?
B9 B10 H10 122.2 . . ?
B11 B10 B5 107.91(11) . . ?
B11 B10 B9 107.42(11) . . ?
B11 B10 H10 121.8 . . ?
B11 B10 B12 59.73(9) . . ?
B12 B10 B9 59.54(9) . . ?
B12 B10 H10 122.2 . . ?
C2 B11 B6 59.26(8) . . ?
C2 B11 B7 57.96(8) . . ?
C2 B11 B10 104.27(10) . . ?
C2 B11 H11A 125.4 . . ?
C2 B11 B12 103.54(10) . . ?
B6 B11 B7 108.22(10) . . ?
B6 B11 B10 59.45(9) . . ?
B6 B11 H11A 121.3 . . ?
B6 B11 B12 107.76(11) . . ?
B7 B11 H11A 121.5 . . ?
B10 B11 B7 108.29(11) . . ?
B10 B11 H11A 122.3 . . ?
B12 B11 B7 59.81(9) . . ?
B12 B11 B10 60.40(9) . . ?
B12 B11 H11A 122.7 . . ?
B7 B12 B8 59.70(8) . . ?
B7 B12 B9 108.01(10) . . ?
B7 B12 B10 108.26(11) . . ?
B7 B12 B11 60.31(9) . . ?
B7 B12 H12A 121.8 . . ?
B8 B12 H12A 121.5 . . ?
B9 B12 B8 60.28(8) . . ?
B9 B12 B10 60.52(9) . . ?
B9 B12 H12A 121.5 . . ?
B10 B12 B8 108.76(10) . . ?
B10 B12 H12A 121.3 . . ?
B11 B12 B8 108.27(11) . . ?
B11 B12 B9 108.30(11) . . ?
B11 B12 B10 59.86(9) . . ?
B11 B12 H12A 121.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 B3 C3 106.64(12) . . . . ?
C1 C2 B3 B4 -34.68(9) . . . . ?
C1 C2 B3 B7 -137.19(11) . . . . ?
C1 C2 B3 B8 -96.42(10) . . . . ?
C1 C2 B6 B5 35.21(9) . . . . ?
C1 C2 B6 B10 97.52(11) . . . . ?
C1 C2 B6 B11 138.37(11) . . . . ?
C1 C2 B7 B3 40.35(10) . . . . ?
C1 C2 B7 B8 -0.67(14) . . . . ?
C1 C2 B7 B11 -104.08(12) . . . . ?
C1 C2 B7 B12 -63.49(12) . . . . ?
C1 C2 B11 B6 -39.03(10) . . . . ?
C1 C2 B11 B7 104.24(11) . . . . ?
C1 C2 B11 B10 1.36(14) . . . . ?
C1 C2 B11 B12 63.79(13) . . . . ?
C1 B3 B4 C10 107.10(12) . . . . ?
C1 B3 B4 B5 -31.86(9) . . . . ?
C1 B3 B4 B8 -130.94(10) . . . . ?
C1 B3 B4 B9 -93.93(10) . . . . ?
C1 B3 B7 C2 -34.85(9) . . . . ?
C1 B3 B7 B8 97.62(11) . . . . ?
C1 B3 B7 B11 -3.03(13) . . . . ?
C1 B3 B7 B12 60.78(12) . . . . ?
C1 B3 B8 B4 40.80(8) . . . . ?
C1 B3 B8 B7 -96.34(10) . . . . ?
C1 B3 B8 B9 3.31(12) . . . . ?
C1 B3 B8 B12 -59.95(12) . . . . ?
C1 B4 B5 B6 -31.81(10) . . . . ?
C1 B4 B5 B9 -132.18(10) . . . . ?
C1 B4 B5 B10 -95.17(12) . . . . ?
C1 B4 B8 B3 -41.45(9) . . . . ?
C1 B4 B8 B7 -2.63(13) . . . . ?
C1 B4 B8 B9 96.89(10) . . . . ?
C1 B4 B8 B12 60.57(12) . . . . ?
C1 B4 B9 B5 39.67(9) . . . . ?
C1 B4 B9 B8 -97.33(10) . . . . ?
C1 B4 B9 B10 3.23(13) . . . . ?
C1 B4 B9 B12 -60.53(12) . . . . ?
C1 B5 B6 C2 -34.41(9) . . . . ?
C1 B5 B6 B10 -133.31(11) . . . . ?
C1 B5 B6 B11 -94.98(11) . . . . ?
C1 B5 B9 B4 -40.65(9) . . . . ?
C1 B5 B9 B8 -2.22(13) . . . . ?
C1 B5 B9 B10 98.82(11) . . . . ?
C1 B5 B9 B12 61.41(12) . . . . ?
C1 B5 B10 B6 40.17(10) . . . . ?
C1 B5 B10 B9 -98.06(11) . . . . ?
C1 B5 B10 B11 1.98(14) . . . . ?
C1 B5 B10 B12 -60.96(13) . . . . ?
C1 B6 B10 B5 -39.46(9) . . . . ?
C1 B6 B10 B9 -2.43(14) . . . . ?
C1 B6 B10 B11 97.84(11) . . . . ?
C1 B6 B10 B12 60.44(13) . . . . ?
C1 B6 B11 C2 34.59(9) . . . . ?
C1 B6 B11 B7 2.34(14) . . . . ?
C1 B6 B11 B10 -98.58(11) . . . . ?
C1 B6 B11 B12 -60.89(13) . . . . ?
C2 C1 B3 C3 -106.15(12) . . . . ?
C2 C1 B3 B4 138.97(10) . . . . ?
C2 C1 B3 B7 35.66(9) . . . . ?
C2 C1 B3 B8 96.89(10) . . . . ?
C2 C1 B4 C10 -147.31(11) . . . . ?
C2 C1 B4 B3 -39.07(10) . . . . ?
C2 C1 B4 B5 104.26(11) . . . . ?
C2 C1 B4 B8 2.30(13) . . . . ?
C2 C1 B4 B9 63.78(12) . . . . ?
C2 C1 B5 B4 -105.58(11) . . . . ?
C2 C1 B5 B6 39.06(10) . . . . ?
C2 C1 B5 B9 -64.11(12) . . . . ?
C2 C1 B5 B10 -1.19(13) . . . . ?
C2 C1 B6 B5 -138.56(11) . . . . ?
C2 C1 B6 B10 -97.90(11) . . . . ?
C2 C1 B6 B11 -35.53(10) . . . . ?
C2 B3 B4 C1 33.69(8) . . . . ?
C2 B3 B4 C10 140.79(11) . . . . ?
C2 B3 B4 B5 1.83(12) . . . . ?
C2 B3 B4 B8 -97.25(10) . . . . ?
C2 B3 B4 B9 -60.25(11) . . . . ?
C2 B3 B7 B8 132.47(11) . . . . ?
C2 B3 B7 B11 31.82(10) . . . . ?
C2 B3 B7 B12 95.64(11) . . . . ?
C2 B3 B8 B4 97.71(10) . . . . ?
C2 B3 B8 B7 -39.42(9) . . . . ?
C2 B3 B8 B9 60.23(12) . . . . ?
C2 B3 B8 B12 -3.04(12) . . . . ?
C2 B6 B10 B5 -97.53(10) . . . . ?
C2 B6 B10 B9 -60.50(13) . . . . ?
C2 B6 B10 B11 39.77(9) . . . . ?
C2 B6 B10 B12 2.36(13) . . . . ?
C2 B6 B11 B7 -32.25(10) . . . . ?
C2 B6 B11 B10 -133.17(11) . . . . ?
C2 B6 B11 B12 -95.48(11) . . . . ?
C2 B7 B8 B3 41.13(9) . . . . ?
C2 B7 B8 B4 2.10(13) . . . . ?
C2 B7 B8 B9 -61.33(12) . . . . ?
C2 B7 B8 B12 -98.27(11) . . . . ?
C2 B7 B11 B6 32.76(10) . . . . ?
C2 B7 B11 B10 95.71(11) . . . . ?
C2 B7 B11 B12 133.13(11) . . . . ?
C2 B7 B12 B8 98.76(10) . . . . ?
C2 B7 B12 B9 61.30(13) . . . . ?
C2 B7 B12 B10 -2.75(13) . . . . ?
C2 B7 B12 B11 -39.93(9) . . . . ?
C2 B11 B12 B7 39.51(9) . . . . ?
C2 B11 B12 B8 2.63(14) . . . . ?
C2 B11 B12 B9 -61.22(13) . . . . ?
C2 B11 B12 B10 -98.91(11) . . . . ?
C3 C4 C5 C6 -68.69(14) . . . . ?
C3 C4 C5 C9 38.45(14) . . . . ?
C3 C8 C9 C5 55.62(12) . . . . ?
C3 B3 B4 C1 -104.30(13) . . . . ?
C3 B3 B4 C10 2.81(18) . . . . ?
C3 B3 B4 B5 -136.15(12) . . . . ?
C3 B3 B4 B8 124.77(14) . . . . ?
C3 B3 B4 B9 161.77(11) . . . . ?
C3 B3 B7 C2 103.14(14) . . . . ?
C3 B3 B7 B8 -124.39(14) . . . . ?
C3 B3 B7 B11 134.95(13) . . . . ?
C3 B3 B7 B12 -161.23(12) . . . . ?
C3 B3 B8 B4 -110.80(15) . . . . ?
C3 B3 B8 B7 112.06(16) . . . . ?
C3 B3 B8 B9 -148.29(13) . . . . ?
C3 B3 B8 B12 148.45(13) . . . . ?
C4 C3 C8 C7 73.69(13) . . . . ?
C4 C3 C8 C9 -32.73(13) . . . . ?
C4 C3 B3 C1 -117.13(12) . . . . ?
C4 C3 B3 C2 179.11(10) . . . . ?
C4 C3 B3 B4 -48.61(16) . . . . ?
C4 C3 B3 B7 111.05(14) . . . . ?
C4 C3 B3 B8 31.00(19) . . . . ?
C4 C5 C6 C7 73.64(14) . . . . ?
C4 C5 C9 C8 -57.72(13) . . . . ?
C5 C6 C7 C8 -3.14(14) . . . . ?
C6 C5 C9 C8 54.45(12) . . . . ?
C6 C7 C8 C3 -69.28(13) . . . . ?
C6 C7 C8 C9 37.62(14) . . . . ?
C7 C8 C9 C5 -56.33(12) . . . . ?
C8 C3 C4 C5 -3.50(14) . . . . ?
C8 C3 B3 C1 125.59(12) . . . . ?
C8 C3 B3 C2 61.82(15) . . . . ?
C8 C3 B3 B4 -165.89(11) . . . . ?
C8 C3 B3 B7 -6.24(18) . . . . ?
C8 C3 B3 B8 -86.29(17) . . . . ?
C9 C5 C6 C7 -32.42(14) . . . . ?
C10 C11 C12 C13 -1.1(2) . . . . ?
C10 B4 B5 C1 -106.24(13) . . . . ?
C10 B4 B5 B6 -138.05(12) . . . . ?
C10 B4 B5 B9 121.58(13) . . . . ?
C10 B4 B5 B10 158.59(12) . . . . ?
C10 B4 B8 B3 102.72(15) . . . . ?
C10 B4 B8 B7 141.54(13) . . . . ?
C10 B4 B8 B9 -118.93(16) . . . . ?
C10 B4 B8 B12 -155.25(13) . . . . ?
C10 B4 B9 B5 -103.76(15) . . . . ?
C10 B4 B9 B8 119.23(15) . . . . ?
C10 B4 B9 B10 -140.20(13) . . . . ?
C10 B4 B9 B12 156.04(13) . . . . ?
C11 C10 C15 C14 -0.3(2) . . . . ?
C11 C10 C15 C16 177.92(15) . . . . ?
C11 C10 B4 C1 -1.63(18) . . . . ?
C11 C10 B4 B3 -69.51(15) . . . . ?
C11 C10 B4 B5 64.67(16) . . . . ?
C11 C10 B4 B8 -141.29(14) . . . . ?
C11 C10 B4 B9 137.11(14) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 C10 0.1(2) . . . . ?
C13 C14 C15 C16 -178.27(16) . . . . ?
C15 C10 C11 C12 0.8(2) . . . . ?
C15 C10 B4 C1 177.47(12) . . . . ?
C15 C10 B4 B3 109.59(14) . . . . ?
C15 C10 B4 B5 -116.23(14) . . . . ?
C15 C10 B4 B8 37.8(2) . . . . ?
C15 C10 B4 B9 -43.8(2) . . . . ?
B3 C1 C2 B6 -148.89(11) . . . . ?
B3 C1 C2 B7 -40.67(10) . . . . ?
B3 C1 C2 B11 -109.58(11) . . . . ?
B3 C1 B4 C10 -108.24(12) . . . . ?
B3 C1 B4 B5 143.33(10) . . . . ?
B3 C1 B4 B8 41.37(9) . . . . ?
B3 C1 B4 B9 102.84(10) . . . . ?
B3 C1 B5 B4 -36.68(10) . . . . ?
B3 C1 B5 B6 107.96(11) . . . . ?
B3 C1 B5 B9 4.79(13) . . . . ?
B3 C1 B5 B10 67.71(13) . . . . ?
B3 C1 B6 C2 30.79(11) . . . . ?
B3 C1 B6 B5 -107.77(12) . . . . ?
B3 C1 B6 B10 -67.11(14) . . . . ?
B3 C1 B6 B11 -4.74(15) . . . . ?
B3 C2 B6 C1 -30.81(10) . . . . ?
B3 C2 B6 B5 4.40(14) . . . . ?
B3 C2 B6 B10 66.71(13) . . . . ?
B3 C2 B6 B11 107.55(12) . . . . ?
B3 C2 B7 B8 -41.02(10) . . . . ?
B3 C2 B7 B11 -144.42(11) . . . . ?
B3 C2 B7 B12 -103.83(11) . . . . ?
B3 C2 B11 B6 -107.85(12) . . . . ?
B3 C2 B11 B7 35.43(11) . . . . ?
B3 C2 B11 B10 -67.45(13) . . . . ?
B3 C2 B11 B12 -5.03(14) . . . . ?
B3 C3 C4 C5 -127.84(12) . . . . ?
B3 C3 C8 C7 -162.56(11) . . . . ?
B3 C3 C8 C9 91.02(13) . . . . ?
B3 B4 B5 C1 32.44(9) . . . . ?
B3 B4 B5 B6 0.62(14) . . . . ?
B3 B4 B5 B9 -99.75(11) . . . . ?
B3 B4 B5 B10 -62.73(13) . . . . ?
B3 B4 B8 B7 38.82(10) . . . . ?
B3 B4 B8 B9 138.34(11) . . . . ?
B3 B4 B8 B12 102.03(11) . . . . ?
B3 B4 B9 B5 100.53(11) . . . . ?
B3 B4 B9 B8 -36.47(9) . . . . ?
B3 B4 B9 B10 64.09(12) . . . . ?
B3 B4 B9 B12 0.33(13) . . . . ?
B3 B7 B8 B4 -39.04(10) . . . . ?
B3 B7 B8 B9 -102.46(11) . . . . ?
B3 B7 B8 B12 -139.40(11) . . . . ?
B3 B7 B11 C2 -32.27(10) . . . . ?
B3 B7 B11 B6 0.49(15) . . . . ?
B3 B7 B11 B10 63.44(14) . . . . ?
B3 B7 B11 B12 100.86(11) . . . . ?
B3 B7 B12 B8 36.34(10) . . . . ?
B3 B7 B12 B9 -1.11(14) . . . . ?
B3 B7 B12 B10 -65.16(13) . . . . ?
B3 B7 B12 B11 -102.34(11) . . . . ?
B3 B8 B9 B4 38.00(10) . . . . ?
B3 B8 B9 B5 -0.76(14) . . . . ?
B3 B8 B9 B10 -63.99(12) . . . . ?
B3 B8 B9 B12 -101.20(11) . . . . ?
B3 B8 B12 B7 -36.84(10) . . . . ?
B3 B8 B12 B9 101.40(11) . . . . ?
B3 B8 B12 B10 63.81(14) . . . . ?
B3 B8 B12 B11 0.31(14) . . . . ?
B4 C1 C2 B3 39.57(10) . . . . ?
B4 C1 C2 B6 -109.32(12) . . . . ?
B4 C1 C2 B7 -1.10(14) . . . . ?
B4 C1 C2 B11 -70.01(13) . . . . ?
B4 C1 B3 C2 -138.97(10) . . . . ?
B4 C1 B3 C3 114.89(12) . . . . ?
B4 C1 B3 B7 -103.31(10) . . . . ?
B4 C1 B3 B8 -42.08(9) . . . . ?
B4 C1 B5 B6 144.64(11) . . . . ?
B4 C1 B5 B9 41.47(9) . . . . ?
B4 C1 B5 B10 104.39(11) . . . . ?
B4 C1 B6 C2 102.91(11) . . . . ?
B4 C1 B6 B5 -35.65(11) . . . . ?
B4 C1 B6 B10 5.02(14) . . . . ?
B4 C1 B6 B11 67.39(13) . . . . ?
B4 C10 C11 C12 -179.99(13) . . . . ?
B4 C10 C15 C14 -179.45(13) . . . . ?
B4 C10 C15 C16 -1.2(2) . . . . ?
B4 B3 B7 C2 -94.33(10) . . . . ?
B4 B3 B7 B8 38.15(9) . . . . ?
B4 B3 B7 B11 -62.51(13) . . . . ?
B4 B3 B7 B12 1.31(13) . . . . ?
B4 B3 B8 B7 -137.13(10) . . . . ?
B4 B3 B8 B9 -37.48(9) . . . . ?
B4 B3 B8 B12 -100.75(11) . . . . ?
B4 B5 B6 C1 31.58(9) . . . . ?
B4 B5 B6 C2 -2.83(14) . . . . ?
B4 B5 B6 B10 -101.72(11) . . . . ?
B4 B5 B6 B11 -63.39(13) . . . . ?
B4 B5 B9 B8 38.43(10) . . . . ?
B4 B5 B9 B10 139.47(11) . . . . ?
B4 B5 B9 B12 102.06(11) . . . . ?
B4 B5 B10 B6 101.49(12) . . . . ?
B4 B5 B10 B9 -36.74(10) . . . . ?
B4 B5 B10 B11 63.30(14) . . . . ?
B4 B5 B10 B12 0.36(15) . . . . ?
B4 B8 B9 B5 -38.77(10) . . . . ?
B4 B8 B9 B10 -101.99(11) . . . . ?
B4 B8 B9 B12 -139.20(11) . . . . ?
B4 B8 B12 B7 -101.72(11) . . . . ?
B4 B8 B12 B9 36.53(10) . . . . ?
B4 B8 B12 B10 -1.06(15) . . . . ?
B4 B8 B12 B11 -64.56(13) . . . . ?
B4 B9 B10 B5 36.89(10) . . . . ?
B4 B9 B10 B6 -0.53(14) . . . . ?
B4 B9 B10 B11 -63.99(13) . . . . ?
B4 B9 B10 B12 -101.12(12) . . . . ?
B4 B9 B12 B7 0.47(14) . . . . ?
B4 B9 B12 B8 -36.73(10) . . . . ?
B4 B9 B12 B10 101.71(11) . . . . ?
B4 B9 B12 B11 64.31(13) . . . . ?
B5 C1 C2 B3 109.46(11) . . . . ?
B5 C1 C2 B6 -39.43(10) . . . . ?
B5 C1 C2 B7 68.79(13) . . . . ?
B5 C1 C2 B11 -0.11(14) . . . . ?
B5 C1 B3 C2 -102.09(11) . . . . ?
B5 C1 B3 C3 151.76(11) . . . . ?
B5 C1 B3 B4 36.88(10) . . . . ?
B5 C1 B3 B7 -66.43(12) . . . . ?
B5 C1 B3 B8 -5.20(13) . . . . ?
B5 C1 B4 C10 108.43(13) . . . . ?
B5 C1 B4 B3 -143.33(10) . . . . ?
B5 C1 B4 B8 -101.96(10) . . . . ?
B5 C1 B4 B9 -40.48(9) . . . . ?
B5 C1 B6 C2 138.56(11) . . . . ?
B5 C1 B6 B10 40.66(10) . . . . ?
B5 C1 B6 B11 103.03(12) . . . . ?
B5 B4 B8 B3 -100.78(11) . . . . ?
B5 B4 B8 B7 -61.96(13) . . . . ?
B5 B4 B8 B9 37.57(10) . . . . ?
B5 B4 B8 B12 1.25(14) . . . . ?
B5 B4 B9 B8 -137.01(11) . . . . ?
B5 B4 B9 B10 -36.44(10) . . . . ?
B5 B4 B9 B12 -100.20(12) . . . . ?
B5 B6 B10 B9 37.03(10) . . . . ?
B5 B6 B10 B11 137.30(11) . . . . ?
B5 B6 B10 B12 99.90(11) . . . . ?
B5 B6 B11 C2 94.87(11) . . . . ?
B5 B6 B11 B7 62.62(14) . . . . ?
B5 B6 B11 B10 -38.30(10) . . . . ?
B5 B6 B11 B12 -0.61(14) . . . . ?
B5 B9 B10 B6 -37.43(10) . . . . ?
B5 B9 B10 B11 -100.89(12) . . . . ?
B5 B9 B10 B12 -138.01(12) . . . . ?
B5 B9 B12 B7 -63.90(13) . . . . ?
B5 B9 B12 B8 -101.11(11) . . . . ?
B5 B9 B12 B10 37.33(10) . . . . ?
B5 B9 B12 B11 -0.07(14) . . . . ?
B5 B10 B11 C2 -2.05(14) . . . . ?
B5 B10 B11 B6 38.25(10) . . . . ?
B5 B10 B11 B7 -62.54(14) . . . . ?
B5 B10 B11 B12 -99.71(11) . . . . ?
B5 B10 B12 B7 63.76(14) . . . . ?
B5 B10 B12 B8 0.44(15) . . . . ?
B5 B10 B12 B9 -37.05(10) . . . . ?
B5 B10 B12 B11 101.14(12) . . . . ?
B6 C1 C2 B3 148.89(11) . . . . ?
B6 C1 C2 B7 108.21(12) . . . . ?
B6 C1 C2 B11 39.31(11) . . . . ?
B6 C1 B3 C2 -30.71(11) . . . . ?
B6 C1 B3 C3 -136.86(12) . . . . ?
B6 C1 B3 B4 108.26(12) . . . . ?
B6 C1 B3 B7 4.95(14) . . . . ?
B6 C1 B3 B8 66.18(13) . . . . ?
B6 C1 B4 C10 143.68(12) . . . . ?
B6 C1 B4 B3 -108.08(11) . . . . ?
B6 C1 B4 B5 35.25(11) . . . . ?
B6 C1 B4 B8 -66.71(13) . . . . ?
B6 C1 B4 B9 -5.23(14) . . . . ?
B6 C1 B5 B4 -144.64(11) . . . . ?
B6 C1 B5 B9 -103.17(11) . . . . ?
B6 C1 B5 B10 -40.25(10) . . . . ?
B6 C2 B3 C1 30.67(10) . . . . ?
B6 C2 B3 C3 137.31(12) . . . . ?
B6 C2 B3 B4 -4.01(13) . . . . ?
B6 C2 B3 B7 -106.52(12) . . . . ?
B6 C2 B3 B8 -65.76(13) . . . . ?
B6 C2 B7 B3 108.44(11) . . . . ?
B6 C2 B7 B8 67.42(13) . . . . ?
B6 C2 B7 B11 -35.99(11) . . . . ?
B6 C2 B7 B12 4.61(14) . . . . ?
B6 C2 B11 B7 143.27(11) . . . . ?
B6 C2 B11 B10 40.40(10) . . . . ?
B6 C2 B11 B12 102.82(11) . . . . ?
B6 B5 B9 B4 -102.37(11) . . . . ?
B6 B5 B9 B8 -63.94(13) . . . . ?
B6 B5 B9 B10 37.11(10) . . . . ?
B6 B5 B9 B12 -0.31(14) . . . . ?
B6 B5 B10 B9 -138.23(11) . . . . ?
B6 B5 B10 B11 -38.19(11) . . . . ?
B6 B5 B10 B12 -101.13(12) . . . . ?
B6 B10 B11 C2 -40.30(10) . . . . ?
B6 B10 B11 B7 -100.80(11) . . . . ?
B6 B10 B11 B12 -137.96(11) . . . . ?
B6 B10 B12 B7 0.22(14) . . . . ?
B6 B10 B12 B8 -63.10(14) . . . . ?
B6 B10 B12 B9 -100.59(11) . . . . ?
B6 B10 B12 B11 37.60(10) . . . . ?
B6 B11 B12 B7 101.16(11) . . . . ?
B6 B11 B12 B8 64.27(13) . . . . ?
B6 B11 B12 B9 0.42(14) . . . . ?
B6 B11 B12 B10 -37.27(10) . . . . ?
B7 C2 B3 C1 137.19(11) . . . . ?
B7 C2 B3 C3 -116.17(13) . . . . ?
B7 C2 B3 B4 102.51(10) . . . . ?
B7 C2 B3 B8 40.76(9) . . . . ?
B7 C2 B6 C1 -102.02(11) . . . . ?
B7 C2 B6 B5 -66.81(13) . . . . ?
B7 C2 B6 B10 -4.50(14) . . . . ?
B7 C2 B6 B11 36.35(11) . . . . ?
B7 C2 B11 B6 -143.27(11) . . . . ?
B7 C2 B11 B10 -102.88(12) . . . . ?
B7 C2 B11 B12 -40.45(10) . . . . ?
B7 B3 B4 C1 92.93(10) . . . . ?
B7 B3 B4 C10 -159.97(11) . . . . ?
B7 B3 B4 B5 61.07(12) . . . . ?
B7 B3 B4 B8 -38.01(10) . . . . ?
B7 B3 B4 B9 -1.00(13) . . . . ?
B7 B3 B8 B4 137.13(10) . . . . ?
B7 B3 B8 B9 99.65(11) . . . . ?
B7 B3 B8 B12 36.38(10) . . . . ?
B7 B8 B9 B4 102.21(11) . . . . ?
B7 B8 B9 B5 63.44(13) . . . . ?
B7 B8 B9 B10 0.21(13) . . . . ?
B7 B8 B9 B12 -36.99(10) . . . . ?
B7 B8 B12 B9 138.24(11) . . . . ?
B7 B8 B12 B10 100.65(12) . . . . ?
B7 B8 B12 B11 37.15(10) . . . . ?
B7 B11 B12 B8 -36.89(10) . . . . ?
B7 B11 B12 B9 -100.74(11) . . . . ?
B7 B11 B12 B10 -138.42(11) . . . . ?
B8 B3 B4 C1 130.94(10) . . . . ?
B8 B3 B4 C10 -121.96(13) . . . . ?
B8 B3 B4 B5 99.08(11) . . . . ?
B8 B3 B4 B9 37.00(9) . . . . ?
B8 B3 B7 C2 -132.47(11) . . . . ?
B8 B3 B7 B11 -100.65(12) . . . . ?
B8 B3 B7 B12 -36.83(10) . . . . ?
B8 B4 B5 C1 94.17(10) . . . . ?
B8 B4 B5 B6 62.36(13) . . . . ?
B8 B4 B5 B9 -38.01(10) . . . . ?
B8 B4 B5 B10 -1.00(14) . . . . ?
B8 B4 B9 B5 137.01(11) . . . . ?
B8 B4 B9 B10 100.56(11) . . . . ?
B8 B4 B9 B12 36.80(10) . . . . ?
B8 B7 B11 C2 -95.71(11) . . . . ?
B8 B7 B11 B6 -62.95(14) . . . . ?
B8 B7 B11 B10 0.00(14) . . . . ?
B8 B7 B11 B12 37.43(10) . . . . ?
B8 B7 B12 B9 -37.46(10) . . . . ?
B8 B7 B12 B10 -101.51(11) . . . . ?
B8 B7 B12 B11 -138.69(11) . . . . ?
B8 B9 B10 B5 100.68(11) . . . . ?
B8 B9 B10 B6 63.25(13) . . . . ?
B8 B9 B10 B11 -0.21(14) . . . . ?
B8 B9 B10 B12 -37.34(10) . . . . ?
B8 B9 B12 B7 37.20(10) . . . . ?
B8 B9 B12 B10 138.44(11) . . . . ?
B8 B9 B12 B11 101.04(11) . . . . ?
B9 B4 B5 C1 132.18(10) . . . . ?
B9 B4 B5 B6 100.37(11) . . . . ?
B9 B4 B5 B10 37.01(11) . . . . ?
B9 B4 B8 B3 -138.34(11) . . . . ?
B9 B4 B8 B7 -99.52(11) . . . . ?
B9 B4 B8 B12 -36.32(10) . . . . ?
B9 B5 B6 C1 95.55(11) . . . . ?
B9 B5 B6 C2 61.14(13) . . . . ?
B9 B5 B6 B10 -37.75(10) . . . . ?
B9 B5 B6 B11 0.57(14) . . . . ?
B9 B5 B10 B6 138.23(11) . . . . ?
B9 B5 B10 B11 100.04(12) . . . . ?
B9 B5 B10 B12 37.10(11) . . . . ?
B9 B8 B12 B7 -138.24(11) . . . . ?
B9 B8 B12 B10 -37.59(11) . . . . ?
B9 B8 B12 B11 -101.09(12) . . . . ?
B9 B10 B11 C2 60.63(13) . . . . ?
B9 B10 B11 B6 100.93(11) . . . . ?
B9 B10 B11 B7 0.13(14) . . . . ?
B9 B10 B11 B12 -37.04(10) . . . . ?
B9 B10 B12 B7 100.80(11) . . . . ?
B9 B10 B12 B8 37.48(10) . . . . ?
B9 B10 B12 B11 138.18(11) . . . . ?
B10 B5 B6 C1 133.31(11) . . . . ?
B10 B5 B6 C2 98.89(11) . . . . ?
B10 B5 B6 B11 38.33(10) . . . . ?
B10 B5 B9 B4 -139.47(11) . . . . ?
B10 B5 B9 B8 -101.05(12) . . . . ?
B10 B5 B9 B12 -37.42(10) . . . . ?
B10 B6 B11 C2 133.17(11) . . . . ?
B10 B6 B11 B7 100.92(12) . . . . ?
B10 B6 B11 B12 37.69(10) . . . . ?
B10 B9 B12 B7 -101.23(12) . . . . ?
B10 B9 B12 B8 -138.44(11) . . . . ?
B10 B9 B12 B11 -37.40(10) . . . . ?
B10 B11 B12 B7 138.42(11) . . . . ?
B10 B11 B12 B8 101.54(11) . . . . ?
B10 B11 B12 B9 37.69(10) . . . . ?
B11 C2 B3 C1 101.61(12) . . . . ?
B11 C2 B3 C3 -151.75(11) . . . . ?
B11 C2 B3 B4 66.93(12) . . . . ?
B11 C2 B3 B7 -35.58(11) . . . . ?
B11 C2 B3 B8 5.19(13) . . . . ?
B11 C2 B6 C1 -138.37(11) . . . . ?
B11 C2 B6 B5 -103.16(12) . . . . ?
B11 C2 B6 B10 -40.84(10) . . . . ?
B11 C2 B7 B3 144.42(11) . . . . ?
B11 C2 B7 B8 103.40(11) . . . . ?
B11 C2 B7 B12 40.59(10) . . . . ?
B11 B6 B10 B5 -137.30(11) . . . . ?
B11 B6 B10 B9 -100.27(11) . . . . ?
B11 B6 B10 B12 -37.40(10) . . . . ?
B11 B7 B8 B3 102.33(11) . . . . ?
B11 B7 B8 B4 63.29(13) . . . . ?
B11 B7 B8 B9 -0.13(13) . . . . ?
B11 B7 B8 B12 -37.07(10) . . . . ?
B11 B7 B12 B8 138.69(11) . . . . ?
B11 B7 B12 B9 101.23(12) . . . . ?
B11 B7 B12 B10 37.18(10) . . . . ?
B11 B10 B12 B7 -37.38(10) . . . . ?
B11 B10 B12 B8 -100.70(12) . . . . ?
B11 B10 B12 B9 -138.18(11) . . . . ?
B12 B7 B8 B3 139.40(11) . . . . ?
B12 B7 B8 B4 100.37(11) . . . . ?
B12 B7 B8 B9 36.94(10) . . . . ?
B12 B7 B11 C2 -133.13(11) . . . . ?
B12 B7 B11 B6 -100.38(12) . . . . ?
B12 B7 B11 B10 -37.43(10) . . . . ?
B12 B8 B9 B4 139.20(11) . . . . ?
B12 B8 B9 B5 100.43(12) . . . . ?
B12 B8 B9 B10 37.21(10) . . . . ?
B12 B9 B10 B5 138.01(12) . . . . ?
B12 B9 B10 B6 100.59(12) . . . . ?
B12 B9 B10 B11 37.12(10) . . . . ?
B12 B10 B11 C2 97.66(11) . . . . ?
B12 B10 B11 B6 137.96(11) . . . . ?
B12 B10 B11 B7 37.17(10) . . . . ?

_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_6b
_database_code_depnum_ccdc_archive 'CCDC 2442893'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2025-04-10 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H26 B10 S'
_chemical_formula_sum            'C11 H26 B10 S'
_chemical_formula_weight         298.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.898(3)
_cell_length_b                   10.749(2)
_cell_length_c                   12.186(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.728(6)
_cell_angle_gamma                90
_cell_volume                     1702.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    190
_cell_measurement_theta_max      27.532
_cell_measurement_theta_min      2.459
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1140 before and 0.0791 after correction.
The Ratio of minimum to maximum transmission is 0.8676.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26464
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.605
_diffrn_ambient_temperature      190
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3006
_reflns_number_total             3888
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.041
_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)+(0.0687P)²+0.5386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1328
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
2.d Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B5(H5A), B6(H6), B7(H7), B8(H8), B9(H9A), B10(H10), B11(H11),
 B12(H12)
;
_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
S1 S 0.75454(3) 0.55219(4) 0.82337(4) 0.02798(15) Uani 1 1 d . . . . .
C1 C 0.79271(13) 0.75894(16) 0.66710(14) 0.0239(4) Uani 1 1 d . . . . .
H1 H 0.789295 0.684581 0.601439 0.029 Uiso 1 1 calc R U . . .
C2 C 0.74144(13) 0.89411(16) 0.62485(15) 0.0256(4) Uani 1 1 d . . . . .
H2 H 0.701863 0.915565 0.529453 0.031 Uiso 1 1 calc R U . . .
C3 C 0.87484(15) 0.47011(18) 0.8520(2) 0.0400(5) Uani 1 1 d . . . . .
H3A H 0.893397 0.470177 0.780696 0.048 Uiso 1 1 calc R U . . .
H3B H 0.930478 0.512191 0.915694 0.048 Uiso 1 1 calc R U . . .
C4 C 0.40358(13) 0.70818(17) 0.60862(15) 0.0279(4) Uani 1 1 d . . . . .
H4 H 0.355862 0.702231 0.653514 0.033 Uiso 1 1 calc R U . . .
C5 C 0.57792(12) 0.72159(15) 0.60668(14) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.599807 0.653244 0.564972 0.027 Uiso 1 1 calc R U . . .
C6 C 0.51274(13) 0.66213(17) 0.67542(15) 0.0289(4) Uani 1 1 d . . . . .
H6A H 0.516125 0.570167 0.674215 0.035 Uiso 1 1 calc R U . . .
H6B H 0.537190 0.690903 0.757924 0.035 Uiso 1 1 calc R U . . .
C7 C 0.86294(18) 0.3381(2) 0.8873(3) 0.0606(7) Uani 1 1 d . . . . .
H7A H 0.846447 0.338672 0.959138 0.091 Uiso 1 1 calc R U . . .
H7B H 0.927357 0.292715 0.901491 0.091 Uiso 1 1 calc R U . . .
H7C H 0.807281 0.297317 0.824283 0.091 Uiso 1 1 calc R U . . .
C8 C 0.42462(14) 0.84096(17) 0.57811(16) 0.0301(4) Uani 1 1 d . . . . .
H8A H 0.460070 0.892149 0.648388 0.036 Uiso 1 1 calc R U . . .
H8B H 0.361869 0.883889 0.526598 0.036 Uiso 1 1 calc R U . . .
C9 C 0.49576(13) 0.80119(16) 0.51318(14) 0.0255(4) Uani 1 1 d . . . . .
H9 H 0.524373 0.871498 0.480489 0.031 Uiso 1 1 calc R U . . .
C10 C 0.42530(15) 0.71249(19) 0.42048(16) 0.0330(4) Uani 1 1 d . . . . .
H10A H 0.465963 0.652071 0.393546 0.040 Uiso 1 1 calc R U . . .
H10B H 0.379159 0.759032 0.351924 0.040 Uiso 1 1 calc R U . . .
C11 C 0.36340(15) 0.64630(18) 0.48729(16) 0.0329(4) Uani 1 1 d . . . . .
H11A H 0.288585 0.660227 0.448130 0.039 Uiso 1 1 calc R U . . .
H11B H 0.377186 0.555715 0.493230 0.039 Uiso 1 1 calc R U . . .
B3 B 0.67777(14) 0.79225(17) 0.68686(16) 0.0218(4) Uani 1 1 d . . . . .
B4 B 0.78298(14) 0.71440(18) 0.79711(16) 0.0228(4) Uani 1 1 d . . . . .
B5 B 0.90137(15) 0.7694(2) 0.78758(18) 0.0278(4) Uani 1 1 d . . . . .
H5A H 0.969752 0.706609 0.807717 0.033 Uiso 1 1 calc R U . . .
B6 B 0.87278(16) 0.8826(2) 0.67423(18) 0.0296(4) Uani 1 1 d . . . . .
H6 H 0.921576 0.894527 0.618912 0.036 Uiso 1 1 calc R U . . .
B7 B 0.69181(16) 0.95427(18) 0.72131(17) 0.0264(4) Uani 1 1 d . . . . .
H7 H 0.622239 1.015552 0.697628 0.032 Uiso 1 1 calc R U . . .
B8 B 0.72070(15) 0.84321(18) 0.83568(16) 0.0240(4) Uani 1 1 d . . . . .
H8 H 0.670888 0.830932 0.889788 0.029 Uiso 1 1 calc R U . . .
B9 B 0.85753(15) 0.82904(19) 0.89766(17) 0.0260(4) Uani 1 1 d . . . . .
H9A H 0.898038 0.807093 0.992791 0.031 Uiso 1 1 calc R U . . .
B10 B 0.91304(16) 0.9315(2) 0.82179(18) 0.0291(4) Uani 1 1 d . . . . .
H10 H 0.989603 0.976825 0.866104 0.035 Uiso 1 1 calc R U . . .
B11 B 0.80984(17) 1.0097(2) 0.71243(18) 0.0300(4) Uani 1 1 d . . . . .
H11 H 0.817375 1.106663 0.682881 0.036 Uiso 1 1 calc R U . . .
B12 B 0.80102(16) 0.9764(2) 0.85148(18) 0.0285(4) Uani 1 1 d . . . . .
H12 H 0.803890 1.051955 0.915853 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.8118(19) . ?
S1 B4 1.841(2) . ?
C1 H1 1.1200 . ?
C1 C2 1.620(2) . ?
C1 B3 1.735(2) . ?
C1 B4 1.705(2) . ?
C1 B5 1.697(3) . ?
C1 B6 1.716(3) . ?
C2 H2 1.1200 . ?
C2 B3 1.740(2) . ?
C2 B6 1.712(3) . ?
C2 B7 1.688(3) . ?
C2 B11 1.693(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C7 1.508(3) . ?
C4 H4 1.0000 . ?
C4 C6 1.528(2) . ?
C4 C8 1.529(3) . ?
C4 C11 1.535(2) . ?
C5 H5 1.0000 . ?
C5 C6 1.571(2) . ?
C5 C9 1.553(2) . ?
C5 B3 1.580(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.537(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.551(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
B3 B4 1.804(3) . ?
B3 B7 1.786(3) . ?
B3 B8 1.783(3) . ?
B4 B5 1.790(3) . ?
B4 B8 1.782(3) . ?
B4 B9 1.787(3) . ?
B5 H5A 1.1200 . ?
B5 B6 1.776(3) . ?
B5 B9 1.778(3) . ?
B5 B10 1.785(3) . ?
B6 H6 1.1200 . ?
B6 B10 1.764(3) . ?
B6 B11 1.771(3) . ?
B7 H7 1.1200 . ?
B7 B8 1.770(3) . ?
B7 B11 1.784(3) . ?
B7 B12 1.781(3) . ?
B8 H8 1.1200 . ?
B8 B9 1.787(3) . ?
B8 B12 1.784(3) . ?
B9 H9A 1.1200 . ?
B9 B10 1.780(3) . ?
B9 B12 1.769(3) . ?
B10 H10 1.1200 . ?
B10 B11 1.785(3) . ?
B10 B12 1.785(3) . ?
B11 H11 1.1200 . ?
B11 B12 1.778(3) . ?
B12 H12 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
C3 S1 B4 104.73(9) . . ?
C2 C1 H1 120.7 . . ?
C2 C1 B3 62.35(10) . . ?
C2 C1 B4 112.12(13) . . ?
C2 C1 B5 111.84(14) . . ?
C2 C1 B6 61.70(11) . . ?
B3 C1 H1 116.0 . . ?
B4 C1 H1 117.8 . . ?
B4 C1 B3 63.22(10) . . ?
B4 C1 B6 115.70(14) . . ?
B5 C1 H1 117.7 . . ?
B5 C1 B3 116.58(13) . . ?
B5 C1 B4 63.51(11) . . ?
B5 C1 B6 62.74(12) . . ?
B6 C1 H1 116.8 . . ?
B6 C1 B3 116.47(13) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 B3 62.07(10) . . ?
C1 C2 B6 61.90(11) . . ?
C1 C2 B7 111.37(13) . . ?
C1 C2 B11 111.84(14) . . ?
B3 C2 H2 116.2 . . ?
B6 C2 H2 116.8 . . ?
B6 C2 B3 116.40(13) . . ?
B7 C2 H2 118.2 . . ?
B7 C2 B3 62.78(11) . . ?
B7 C2 B6 115.50(14) . . ?
B7 C2 B11 63.68(12) . . ?
B11 C2 H2 117.6 . . ?
B11 C2 B3 116.50(13) . . ?
B11 C2 B6 62.67(12) . . ?
S1 C3 H3A 109.9 . . ?
S1 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C7 C3 S1 109.02(14) . . ?
C7 C3 H3A 109.9 . . ?
C7 C3 H3B 109.9 . . ?
C6 C4 H4 114.4 . . ?
C6 C4 C8 101.11(14) . . ?
C6 C4 C11 109.08(15) . . ?
C8 C4 H4 114.4 . . ?
C8 C4 C11 101.89(14) . . ?
C11 C4 H4 114.4 . . ?
C6 C5 H5 108.0 . . ?
C6 C5 B3 114.32(14) . . ?
C9 C5 H5 108.0 . . ?
C9 C5 C6 101.67(13) . . ?
C9 C5 B3 116.44(14) . . ?
B3 C5 H5 108.0 . . ?
C4 C6 C5 103.61(13) . . ?
C4 C6 H6A 111.0 . . ?
C4 C6 H6B 111.0 . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 112.8 . . ?
C4 C8 H8B 112.8 . . ?
C4 C8 C9 94.54(13) . . ?
H8A C8 H8B 110.3 . . ?
C9 C8 H8A 112.8 . . ?
C9 C8 H8B 112.8 . . ?
C5 C9 H9 114.6 . . ?
C8 C9 C5 102.50(13) . . ?
C8 C9 H9 114.6 . . ?
C8 C9 C10 101.14(14) . . ?
C10 C9 C5 108.01(14) . . ?
C10 C9 H9 114.6 . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C9 C10 C11 103.08(14) . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C4 C11 C10 103.09(14) . . ?
C4 C11 H11A 111.1 . . ?
C4 C11 H11B 111.1 . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C1 B3 C2 55.58(10) . . ?
C1 B3 B4 57.59(10) . . ?
C1 B3 B7 101.81(13) . . ?
C1 B3 B8 102.21(13) . . ?
C2 B3 B4 102.28(12) . . ?
C2 B3 B7 57.20(10) . . ?
C2 B3 B8 102.12(13) . . ?
C5 B3 C1 117.72(14) . . ?
C5 B3 C2 120.29(14) . . ?
C5 B3 B4 122.72(14) . . ?
C5 B3 B7 127.81(14) . . ?
C5 B3 B8 132.92(14) . . ?
B7 B3 B4 106.57(13) . . ?
B8 B3 B4 59.58(10) . . ?
B8 B3 B7 59.46(11) . . ?
C1 B4 S1 121.33(12) . . ?
C1 B4 B3 59.19(10) . . ?
C1 B4 B5 58.01(10) . . ?
C1 B4 B8 103.44(13) . . ?
C1 B4 B9 103.06(13) . . ?
B3 B4 S1 113.68(12) . . ?
B5 B4 S1 125.67(13) . . ?
B5 B4 B3 108.65(13) . . ?
B8 B4 S1 122.40(12) . . ?
B8 B4 B3 59.63(10) . . ?
B8 B4 B5 107.68(14) . . ?
B8 B4 B9 60.09(11) . . ?
B9 B4 S1 129.94(12) . . ?
B9 B4 B3 108.13(13) . . ?
B9 B4 B5 59.58(11) . . ?
C1 B5 B4 58.48(10) . . ?
C1 B5 H5A 125.2 . . ?
C1 B5 B6 59.15(11) . . ?
C1 B5 B9 103.83(13) . . ?
C1 B5 B10 104.26(14) . . ?
B4 B5 H5A 121.0 . . ?
B6 B5 B4 108.59(14) . . ?
B6 B5 H5A 121.5 . . ?
B6 B5 B9 107.34(14) . . ?
B6 B5 B10 59.37(12) . . ?
B9 B5 B4 60.12(11) . . ?
B9 B5 H5A 122.9 . . ?
B9 B5 B10 59.94(11) . . ?
B10 B5 B4 108.48(14) . . ?
B10 B5 H5A 122.5 . . ?
C1 B6 B5 58.12(11) . . ?
C1 B6 H6 125.4 . . ?
C1 B6 B10 104.40(13) . . ?
C1 B6 B11 103.82(14) . . ?
C2 B6 C1 56.40(10) . . ?
C2 B6 B5 103.90(13) . . ?
C2 B6 H6 125.3 . . ?
C2 B6 B10 104.52(14) . . ?
C2 B6 B11 58.14(11) . . ?
B5 B6 H6 122.0 . . ?
B10 B6 B5 60.57(12) . . ?
B10 B6 H6 122.6 . . ?
B10 B6 B11 60.65(12) . . ?
B11 B6 B5 108.60(14) . . ?
B11 B6 H6 122.0 . . ?
C2 B7 B3 60.02(10) . . ?
C2 B7 H7 125.0 . . ?
C2 B7 B8 104.78(13) . . ?
C2 B7 B11 58.30(11) . . ?
C2 B7 B12 103.99(14) . . ?
B3 B7 H7 120.0 . . ?
B8 B7 B3 60.18(11) . . ?
B8 B7 H7 122.3 . . ?
B8 B7 B11 108.40(14) . . ?
B8 B7 B12 60.30(11) . . ?
B11 B7 B3 109.72(14) . . ?
B11 B7 H7 121.1 . . ?
B12 B7 B3 109.11(14) . . ?
B12 B7 H7 122.5 . . ?
B12 B7 B11 59.82(12) . . ?
B3 B8 H8 120.6 . . ?
B3 B8 B9 109.06(13) . . ?
B3 B8 B12 109.13(13) . . ?
B4 B8 B3 60.78(10) . . ?
B4 B8 H8 121.5 . . ?
B4 B8 B9 60.11(11) . . ?
B4 B8 B12 107.95(14) . . ?
B7 B8 B3 60.35(11) . . ?
B7 B8 B4 108.20(13) . . ?
B7 B8 H8 121.9 . . ?
B7 B8 B9 107.53(14) . . ?
B7 B8 B12 60.16(11) . . ?
B9 B8 H8 121.9 . . ?
B12 B8 H8 121.7 . . ?
B12 B8 B9 59.40(11) . . ?
B4 B9 H9A 121.4 . . ?
B5 B9 B4 60.30(11) . . ?
B5 B9 B8 108.03(13) . . ?
B5 B9 H9A 121.6 . . ?
B5 B9 B10 60.24(11) . . ?
B8 B9 B4 59.81(11) . . ?
B8 B9 H9A 121.7 . . ?
B10 B9 B4 108.86(13) . . ?
B10 B9 B8 108.65(14) . . ?
B10 B9 H9A 121.1 . . ?
B12 B9 B4 108.36(14) . . ?
B12 B9 B5 108.35(14) . . ?
B12 B9 B8 60.20(11) . . ?
B12 B9 H9A 121.5 . . ?
B12 B9 B10 60.39(12) . . ?
B5 B10 H10 121.9 . . ?
B6 B10 B5 60.06(12) . . ?
B6 B10 B9 107.79(14) . . ?
B6 B10 H10 121.7 . . ?
B6 B10 B11 59.88(12) . . ?
B6 B10 B12 107.61(14) . . ?
B9 B10 B5 59.81(11) . . ?
B9 B10 H10 122.1 . . ?
B9 B10 B11 107.31(14) . . ?
B9 B10 B12 59.51(11) . . ?
B11 B10 B5 107.60(14) . . ?
B11 B10 H10 122.0 . . ?
B11 B10 B12 59.74(12) . . ?
B12 B10 B5 107.31(14) . . ?
B12 B10 H10 122.2 . . ?
C2 B11 B6 59.19(11) . . ?
C2 B11 B7 58.02(11) . . ?
C2 B11 B10 104.41(14) . . ?
C2 B11 H11 125.1 . . ?
C2 B11 B12 103.92(14) . . ?
B6 B11 B7 107.98(14) . . ?
B6 B11 B10 59.47(12) . . ?
B6 B11 H11 121.5 . . ?
B6 B11 B12 107.60(15) . . ?
B7 B11 B10 108.11(14) . . ?
B7 B11 H11 121.5 . . ?
B10 B11 H11 122.4 . . ?
B12 B11 B7 60.01(11) . . ?
B12 B11 B10 60.13(12) . . ?
B12 B11 H11 122.7 . . ?
B7 B12 B8 59.54(11) . . ?
B7 B12 B10 108.24(14) . . ?
B7 B12 H12 121.9 . . ?
B8 B12 B10 108.58(14) . . ?
B8 B12 H12 121.6 . . ?
B9 B12 B7 107.83(14) . . ?
B9 B12 B8 60.40(11) . . ?
B9 B12 B10 60.11(11) . . ?
B9 B12 B11 108.10(14) . . ?
B9 B12 H12 121.6 . . ?
B10 B12 H12 121.4 . . ?
B11 B12 B7 60.17(12) . . ?
B11 B12 B8 108.07(14) . . ?
B11 B12 B10 60.13(12) . . ?
B11 B12 H12 121.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 B4 B5 C1 107.83(16) . . . . ?
S1 B4 B5 B6 140.59(14) . . . . ?
S1 B4 B5 B9 -119.66(16) . . . . ?
S1 B4 B5 B10 -156.44(13) . . . . ?
S1 B4 B8 B3 -100.34(15) . . . . ?
S1 B4 B8 B7 -139.03(14) . . . . ?
S1 B4 B8 B9 120.80(15) . . . . ?
S1 B4 B8 B12 157.33(13) . . . . ?
S1 B4 B9 B5 112.98(17) . . . . ?
S1 B4 B9 B8 -108.94(16) . . . . ?
S1 B4 B9 B10 149.98(14) . . . . ?
S1 B4 B9 B12 -145.92(14) . . . . ?
C1 C2 B3 C5 -104.64(16) . . . . ?
C1 C2 B3 B4 35.50(12) . . . . ?
C1 C2 B3 B7 137.44(14) . . . . ?
C1 C2 B3 B8 96.61(13) . . . . ?
C1 C2 B6 B5 -35.16(12) . . . . ?
C1 C2 B6 B10 -97.84(14) . . . . ?
C1 C2 B6 B11 -138.64(14) . . . . ?
C1 C2 B7 B3 -39.92(13) . . . . ?
C1 C2 B7 B8 1.84(18) . . . . ?
C1 C2 B7 B11 104.60(15) . . . . ?
C1 C2 B7 B12 64.31(17) . . . . ?
C1 C2 B11 B6 38.90(13) . . . . ?
C1 C2 B11 B7 -103.88(15) . . . . ?
C1 C2 B11 B10 -1.29(18) . . . . ?
C1 C2 B11 B12 -63.51(17) . . . . ?
C1 B3 B4 S1 -113.54(14) . . . . ?
C1 B3 B4 B5 31.54(12) . . . . ?
C1 B3 B4 B8 131.55(14) . . . . ?
C1 B3 B4 B9 94.68(14) . . . . ?
C1 B3 B7 C2 34.75(11) . . . . ?
C1 B3 B7 B8 -97.33(13) . . . . ?
C1 B3 B7 B11 3.10(17) . . . . ?
C1 B3 B7 B12 -60.74(16) . . . . ?
C1 B3 B8 B4 -40.28(12) . . . . ?
C1 B3 B8 B7 96.63(13) . . . . ?
C1 B3 B8 B9 -3.16(17) . . . . ?
C1 B3 B8 B12 60.08(16) . . . . ?
C1 B4 B5 B6 32.76(13) . . . . ?
C1 B4 B5 B9 132.51(14) . . . . ?
C1 B4 B5 B10 95.73(15) . . . . ?
C1 B4 B8 B3 41.37(12) . . . . ?
C1 B4 B8 B7 2.68(17) . . . . ?
C1 B4 B8 B9 -97.50(14) . . . . ?
C1 B4 B8 B12 -60.96(16) . . . . ?
C1 B4 B9 B5 -39.93(12) . . . . ?
C1 B4 B9 B8 98.16(13) . . . . ?
C1 B4 B9 B10 -2.92(17) . . . . ?
C1 B4 B9 B12 61.17(16) . . . . ?
C1 B5 B6 C2 34.39(12) . . . . ?
C1 B5 B6 B10 133.42(14) . . . . ?
C1 B5 B6 B11 95.02(15) . . . . ?
C1 B5 B9 B4 40.33(12) . . . . ?
C1 B5 B9 B8 2.94(18) . . . . ?
C1 B5 B9 B10 -98.67(15) . . . . ?
C1 B5 B9 B12 -60.79(17) . . . . ?
C1 B5 B10 B6 -40.05(12) . . . . ?
C1 B5 B10 B9 97.93(14) . . . . ?
C1 B5 B10 B11 -2.25(17) . . . . ?
C1 B5 B10 B12 60.69(16) . . . . ?
C1 B6 B10 B5 39.55(12) . . . . ?
C1 B6 B10 B9 2.13(18) . . . . ?
C1 B6 B10 B11 -97.97(15) . . . . ?
C1 B6 B10 B12 -60.66(17) . . . . ?
C1 B6 B11 C2 -34.53(12) . . . . ?
C1 B6 B11 B7 -1.89(18) . . . . ?
C1 B6 B11 B10 98.95(14) . . . . ?
C1 B6 B11 B12 61.47(17) . . . . ?
C2 C1 B3 C5 109.30(16) . . . . ?
C2 C1 B3 B4 -137.77(14) . . . . ?
C2 C1 B3 B7 -35.51(12) . . . . ?
C2 C1 B3 B8 -96.44(13) . . . . ?
C2 C1 B4 S1 140.62(13) . . . . ?
C2 C1 B4 B3 39.99(13) . . . . ?
C2 C1 B4 B5 -104.25(15) . . . . ?
C2 C1 B4 B8 -1.61(17) . . . . ?
C2 C1 B4 B9 -63.51(16) . . . . ?
C2 C1 B5 B4 104.68(14) . . . . ?
C2 C1 B5 B6 -38.64(13) . . . . ?
C2 C1 B5 B9 63.51(16) . . . . ?
C2 C1 B5 B10 1.52(17) . . . . ?
C2 C1 B6 B5 138.83(14) . . . . ?
C2 C1 B6 B10 98.05(15) . . . . ?
C2 C1 B6 B11 35.31(12) . . . . ?
C2 B3 B4 S1 -148.12(11) . . . . ?
C2 B3 B4 C1 -34.57(11) . . . . ?
C2 B3 B4 B5 -3.03(16) . . . . ?
C2 B3 B4 B8 96.97(13) . . . . ?
C2 B3 B4 B9 60.11(15) . . . . ?
C2 B3 B7 B8 -132.08(14) . . . . ?
C2 B3 B7 B11 -31.65(13) . . . . ?
C2 B3 B7 B12 -95.48(15) . . . . ?
C2 B3 B8 B4 -97.25(13) . . . . ?
C2 B3 B8 B7 39.65(12) . . . . ?
C2 B3 B8 B9 -60.13(16) . . . . ?
C2 B3 B8 B12 3.11(17) . . . . ?
C2 B6 B10 B5 97.98(14) . . . . ?
C2 B6 B10 B9 60.55(17) . . . . ?
C2 B6 B10 B11 -39.54(13) . . . . ?
C2 B6 B10 B12 -2.24(18) . . . . ?
C2 B6 B11 B7 32.65(13) . . . . ?
C2 B6 B11 B10 133.48(14) . . . . ?
C2 B6 B11 B12 96.00(15) . . . . ?
C2 B7 B8 B3 -41.68(12) . . . . ?
C2 B7 B8 B4 -2.79(18) . . . . ?
C2 B7 B8 B9 60.70(16) . . . . ?
C2 B7 B8 B12 97.90(15) . . . . ?
C2 B7 B11 B6 -33.11(13) . . . . ?
C2 B7 B11 B10 -95.99(15) . . . . ?
C2 B7 B11 B12 -133.46(15) . . . . ?
C2 B7 B12 B8 -99.24(14) . . . . ?
C2 B7 B12 B9 -61.53(17) . . . . ?
C2 B7 B12 B10 2.03(18) . . . . ?
C2 B7 B12 B11 39.53(13) . . . . ?
C2 B11 B12 B7 -39.37(13) . . . . ?
C2 B11 B12 B8 -2.67(18) . . . . ?
C2 B11 B12 B9 61.23(17) . . . . ?
C2 B11 B12 B10 98.82(15) . . . . ?
C3 S1 B4 C1 76.86(15) . . . . ?
C3 S1 B4 B3 144.04(13) . . . . ?
C3 S1 B4 B5 5.91(17) . . . . ?
C3 S1 B4 B8 -148.02(15) . . . . ?
C3 S1 B4 B9 -71.85(17) . . . . ?
C4 C8 C9 C5 -55.20(15) . . . . ?
C4 C8 C9 C10 56.30(15) . . . . ?
C5 C9 C10 C11 70.61(17) . . . . ?
C5 B3 B4 S1 -9.2(2) . . . . ?
C5 B3 B4 C1 104.30(17) . . . . ?
C5 B3 B4 B5 135.84(16) . . . . ?
C5 B3 B4 B8 -124.15(17) . . . . ?
C5 B3 B4 B9 -161.02(14) . . . . ?
C5 B3 B7 C2 -105.04(18) . . . . ?
C5 B3 B7 B8 122.89(18) . . . . ?
C5 B3 B7 B11 -136.68(17) . . . . ?
C5 B3 B7 B12 159.48(16) . . . . ?
C5 B3 B8 B4 108.1(2) . . . . ?
C5 B3 B8 B7 -115.0(2) . . . . ?
C5 B3 B8 B9 145.17(18) . . . . ?
C5 B3 B8 B12 -151.58(17) . . . . ?
C6 C4 C8 C9 57.06(15) . . . . ?
C6 C4 C11 C10 -72.52(18) . . . . ?
C6 C5 C9 C8 32.53(16) . . . . ?
C6 C5 C9 C10 -73.74(16) . . . . ?
C6 C5 B3 C1 131.21(15) . . . . ?
C6 C5 B3 C2 -164.42(14) . . . . ?
C6 C5 B3 B4 63.7(2) . . . . ?
C6 C5 B3 B7 -94.35(19) . . . . ?
C6 C5 B3 B8 -13.4(3) . . . . ?
C8 C4 C6 C5 -38.07(16) . . . . ?
C8 C4 C11 C10 33.80(17) . . . . ?
C8 C9 C10 C11 -36.60(18) . . . . ?
C9 C5 C6 C4 3.37(17) . . . . ?
C9 C5 B3 C1 -110.58(16) . . . . ?
C9 C5 B3 C2 -46.2(2) . . . . ?
C9 C5 B3 B4 -178.12(13) . . . . ?
C9 C5 B3 B7 23.9(2) . . . . ?
C9 C5 B3 B8 104.8(2) . . . . ?
C9 C10 C11 C4 1.73(19) . . . . ?
C11 C4 C6 C5 68.78(17) . . . . ?
C11 C4 C8 C9 -55.38(15) . . . . ?
B3 C1 C2 B6 148.60(13) . . . . ?
B3 C1 C2 B7 40.23(13) . . . . ?
B3 C1 C2 B11 109.37(14) . . . . ?
B3 C1 B4 S1 100.63(14) . . . . ?
B3 C1 B4 B5 -144.24(14) . . . . ?
B3 C1 B4 B8 -41.60(12) . . . . ?
B3 C1 B4 B9 -103.50(14) . . . . ?
B3 C1 B5 B4 35.69(14) . . . . ?
B3 C1 B5 B6 -107.63(15) . . . . ?
B3 C1 B5 B9 -5.48(19) . . . . ?
B3 C1 B5 B10 -67.47(17) . . . . ?
B3 C1 B6 C2 -31.03(13) . . . . ?
B3 C1 B6 B5 107.80(15) . . . . ?
B3 C1 B6 B10 67.02(18) . . . . ?
B3 C1 B6 B11 4.28(19) . . . . ?
B3 C2 B6 C1 30.92(13) . . . . ?
B3 C2 B6 B5 -4.24(19) . . . . ?
B3 C2 B6 B10 -66.92(18) . . . . ?
B3 C2 B6 B11 -107.72(15) . . . . ?
B3 C2 B7 B8 41.76(12) . . . . ?
B3 C2 B7 B11 144.51(14) . . . . ?
B3 C2 B7 B12 104.22(14) . . . . ?
B3 C2 B11 B6 107.55(15) . . . . ?
B3 C2 B11 B7 -35.23(14) . . . . ?
B3 C2 B11 B10 67.36(18) . . . . ?
B3 C2 B11 B12 5.14(19) . . . . ?
B3 C5 C6 C4 129.70(15) . . . . ?
B3 C5 C9 C8 -92.39(16) . . . . ?
B3 C5 C9 C10 161.34(14) . . . . ?
B3 B4 B5 C1 -31.99(12) . . . . ?
B3 B4 B5 B6 0.77(18) . . . . ?
B3 B4 B5 B9 100.52(14) . . . . ?
B3 B4 B5 B10 63.74(17) . . . . ?
B3 B4 B8 B7 -38.69(13) . . . . ?
B3 B4 B8 B9 -138.86(13) . . . . ?
B3 B4 B8 B12 -102.33(14) . . . . ?
B3 B4 B9 B5 -101.42(14) . . . . ?
B3 B4 B9 B8 36.67(12) . . . . ?
B3 B4 B9 B10 -64.41(16) . . . . ?
B3 B4 B9 B12 -0.31(17) . . . . ?
B3 B7 B8 B4 38.89(13) . . . . ?
B3 B7 B8 B9 102.38(14) . . . . ?
B3 B7 B8 B12 139.57(14) . . . . ?
B3 B7 B11 C2 32.29(13) . . . . ?
B3 B7 B11 B6 -0.82(19) . . . . ?
B3 B7 B11 B10 -63.71(17) . . . . ?
B3 B7 B11 B12 -101.17(15) . . . . ?
B3 B7 B12 B8 -36.55(13) . . . . ?
B3 B7 B12 B9 1.16(18) . . . . ?
B3 B7 B12 B10 64.73(17) . . . . ?
B3 B7 B12 B11 102.22(15) . . . . ?
B3 B8 B9 B4 -37.41(12) . . . . ?
B3 B8 B9 B5 0.20(18) . . . . ?
B3 B8 B9 B10 64.03(17) . . . . ?
B3 B8 B9 B12 101.45(14) . . . . ?
B3 B8 B12 B7 36.62(13) . . . . ?
B3 B8 B12 B9 -101.33(14) . . . . ?
B3 B8 B12 B10 -64.06(17) . . . . ?
B3 B8 B12 B11 -0.35(19) . . . . ?
B4 S1 C3 C7 174.12(17) . . . . ?
B4 C1 C2 B3 -40.37(13) . . . . ?
B4 C1 C2 B6 108.23(15) . . . . ?
B4 C1 C2 B7 -0.14(19) . . . . ?
B4 C1 C2 B11 69.00(17) . . . . ?
B4 C1 B3 C2 137.77(14) . . . . ?
B4 C1 B3 C5 -112.93(16) . . . . ?
B4 C1 B3 B7 102.26(13) . . . . ?
B4 C1 B3 B8 41.33(12) . . . . ?
B4 C1 B5 B6 -143.32(14) . . . . ?
B4 C1 B5 B9 -41.17(13) . . . . ?
B4 C1 B5 B10 -103.16(14) . . . . ?
B4 C1 B6 C2 -102.44(15) . . . . ?
B4 C1 B6 B5 36.39(14) . . . . ?
B4 C1 B6 B10 -4.39(19) . . . . ?
B4 C1 B6 B11 -67.13(17) . . . . ?
B4 B3 B7 C2 94.14(13) . . . . ?
B4 B3 B7 B8 -37.93(12) . . . . ?
B4 B3 B7 B11 62.50(16) . . . . ?
B4 B3 B7 B12 -1.34(17) . . . . ?
B4 B3 B8 B7 136.90(14) . . . . ?
B4 B3 B8 B9 37.12(13) . . . . ?
B4 B3 B8 B12 100.36(15) . . . . ?
B4 B5 B6 C1 -32.50(12) . . . . ?
B4 B5 B6 C2 1.89(18) . . . . ?
B4 B5 B6 B10 100.92(15) . . . . ?
B4 B5 B6 B11 62.52(18) . . . . ?
B4 B5 B9 B8 -37.39(13) . . . . ?
B4 B5 B9 B10 -139.00(14) . . . . ?
B4 B5 B9 B12 -101.12(15) . . . . ?
B4 B5 B10 B6 -101.11(15) . . . . ?
B4 B5 B10 B9 36.86(13) . . . . ?
B4 B5 B10 B11 -63.32(17) . . . . ?
B4 B5 B10 B12 -0.38(18) . . . . ?
B4 B8 B9 B5 37.61(13) . . . . ?
B4 B8 B9 B10 101.44(15) . . . . ?
B4 B8 B9 B12 138.85(14) . . . . ?
B4 B8 B12 B7 101.11(14) . . . . ?
B4 B8 B12 B9 -36.84(13) . . . . ?
B4 B8 B12 B10 0.43(18) . . . . ?
B4 B8 B12 B11 64.14(17) . . . . ?
B4 B9 B10 B5 -37.03(13) . . . . ?
B4 B9 B10 B6 0.51(19) . . . . ?
B4 B9 B10 B11 63.64(17) . . . . ?
B4 B9 B10 B12 100.87(15) . . . . ?
B4 B9 B12 B7 -0.51(18) . . . . ?
B4 B9 B12 B8 36.81(12) . . . . ?
B4 B9 B12 B10 -101.72(14) . . . . ?
B4 B9 B12 B11 -64.12(17) . . . . ?
B5 C1 C2 B3 -109.52(14) . . . . ?
B5 C1 C2 B6 39.08(13) . . . . ?
B5 C1 C2 B7 -69.29(17) . . . . ?
B5 C1 C2 B11 -0.15(18) . . . . ?
B5 C1 B3 C2 101.97(16) . . . . ?
B5 C1 B3 C5 -148.72(15) . . . . ?
B5 C1 B3 B4 -35.79(14) . . . . ?
B5 C1 B3 B7 66.47(17) . . . . ?
B5 C1 B3 B8 5.54(18) . . . . ?
B5 C1 B4 S1 -115.13(15) . . . . ?
B5 C1 B4 B3 144.24(14) . . . . ?
B5 C1 B4 B8 102.64(14) . . . . ?
B5 C1 B4 B9 40.73(13) . . . . ?
B5 C1 B6 C2 -138.83(14) . . . . ?
B5 C1 B6 B10 -40.78(13) . . . . ?
B5 C1 B6 B11 -103.52(14) . . . . ?
B5 B4 B8 B3 101.67(14) . . . . ?
B5 B4 B8 B7 62.98(17) . . . . ?
B5 B4 B8 B9 -37.20(13) . . . . ?
B5 B4 B8 B12 -0.66(17) . . . . ?
B5 B4 B9 B8 138.09(14) . . . . ?
B5 B4 B9 B10 37.00(13) . . . . ?
B5 B4 B9 B12 101.10(15) . . . . ?
B5 B6 B10 B9 -37.43(13) . . . . ?
B5 B6 B10 B11 -137.52(14) . . . . ?
B5 B6 B10 B12 -100.22(15) . . . . ?
B5 B6 B11 C2 -95.12(14) . . . . ?
B5 B6 B11 B7 -62.47(17) . . . . ?
B5 B6 B11 B10 38.36(14) . . . . ?
B5 B6 B11 B12 0.89(19) . . . . ?
B5 B9 B10 B6 37.54(14) . . . . ?
B5 B9 B10 B11 100.67(15) . . . . ?
B5 B9 B10 B12 137.90(15) . . . . ?
B5 B9 B12 B7 63.38(17) . . . . ?
B5 B9 B12 B8 100.71(14) . . . . ?
B5 B9 B12 B10 -37.82(13) . . . . ?
B5 B9 B12 B11 -0.22(19) . . . . ?
B5 B10 B11 C2 2.17(18) . . . . ?
B5 B10 B11 B6 -37.88(13) . . . . ?
B5 B10 B11 B7 62.74(17) . . . . ?
B5 B10 B11 B12 100.15(15) . . . . ?
B5 B10 B12 B7 -63.14(18) . . . . ?
B5 B10 B12 B8 -0.03(18) . . . . ?
B5 B10 B12 B9 37.37(13) . . . . ?
B5 B10 B12 B11 -100.66(15) . . . . ?
B6 C1 C2 B3 -148.60(13) . . . . ?
B6 C1 C2 B7 -108.37(15) . . . . ?
B6 C1 C2 B11 -39.23(13) . . . . ?
B6 C1 B3 C2 30.82(13) . . . . ?
B6 C1 B3 C5 140.13(15) . . . . ?
B6 C1 B3 B4 -106.94(16) . . . . ?
B6 C1 B3 B7 -4.68(18) . . . . ?
B6 C1 B3 B8 -65.61(16) . . . . ?
B6 C1 B4 S1 -151.24(13) . . . . ?
B6 C1 B4 B3 108.13(15) . . . . ?
B6 C1 B4 B5 -36.11(14) . . . . ?
B6 C1 B4 B8 66.53(17) . . . . ?
B6 C1 B4 B9 4.63(18) . . . . ?
B6 C1 B5 B4 143.32(14) . . . . ?
B6 C1 B5 B9 102.15(15) . . . . ?
B6 C1 B5 B10 40.16(13) . . . . ?
B6 C2 B3 C1 -30.87(14) . . . . ?
B6 C2 B3 C5 -135.51(16) . . . . ?
B6 C2 B3 B4 4.64(18) . . . . ?
B6 C2 B3 B7 106.58(16) . . . . ?
B6 C2 B3 B8 65.74(17) . . . . ?
B6 C2 B7 B3 -107.97(15) . . . . ?
B6 C2 B7 B8 -66.21(17) . . . . ?
B6 C2 B7 B11 36.54(14) . . . . ?
B6 C2 B7 B12 -3.75(19) . . . . ?
B6 C2 B11 B7 -142.78(14) . . . . ?
B6 C2 B11 B10 -40.19(13) . . . . ?
B6 C2 B11 B12 -102.41(15) . . . . ?
B6 B5 B9 B4 101.88(14) . . . . ?
B6 B5 B9 B8 64.49(17) . . . . ?
B6 B5 B9 B10 -37.12(13) . . . . ?
B6 B5 B9 B12 0.76(18) . . . . ?
B6 B5 B10 B9 137.97(14) . . . . ?
B6 B5 B10 B11 37.80(13) . . . . ?
B6 B5 B10 B12 100.74(15) . . . . ?
B6 B10 B11 C2 40.05(12) . . . . ?
B6 B10 B11 B7 100.62(15) . . . . ?
B6 B10 B11 B12 138.03(15) . . . . ?
B6 B10 B12 B7 0.15(19) . . . . ?
B6 B10 B12 B8 63.26(18) . . . . ?
B6 B10 B12 B9 100.66(15) . . . . ?
B6 B10 B12 B11 -37.37(14) . . . . ?
B6 B11 B12 B7 -101.00(15) . . . . ?
B6 B11 B12 B8 -64.31(18) . . . . ?
B6 B11 B12 B9 -0.41(19) . . . . ?
B6 B11 B12 B10 37.18(14) . . . . ?
B7 C2 B3 C1 -137.44(14) . . . . ?
B7 C2 B3 C5 117.91(17) . . . . ?
B7 C2 B3 B4 -101.94(14) . . . . ?
B7 C2 B3 B8 -40.83(12) . . . . ?
B7 C2 B6 C1 101.71(15) . . . . ?
B7 C2 B6 B5 66.56(18) . . . . ?
B7 C2 B6 B10 3.87(19) . . . . ?
B7 C2 B6 B11 -36.92(14) . . . . ?
B7 C2 B11 B6 142.78(14) . . . . ?
B7 C2 B11 B10 102.59(15) . . . . ?
B7 C2 B11 B12 40.37(13) . . . . ?
B7 B3 B4 S1 152.79(12) . . . . ?
B7 B3 B4 C1 -93.67(14) . . . . ?
B7 B3 B4 B5 -62.13(16) . . . . ?
B7 B3 B4 B8 37.88(12) . . . . ?
B7 B3 B4 B9 1.01(16) . . . . ?
B7 B3 B8 B4 -136.90(14) . . . . ?
B7 B3 B8 B9 -99.79(15) . . . . ?
B7 B3 B8 B12 -36.54(13) . . . . ?
B7 B8 B9 B4 -101.32(14) . . . . ?
B7 B8 B9 B5 -63.72(17) . . . . ?
B7 B8 B9 B10 0.11(18) . . . . ?
B7 B8 B9 B12 37.53(13) . . . . ?
B7 B8 B12 B9 -137.96(14) . . . . ?
B7 B8 B12 B10 -100.68(15) . . . . ?
B7 B8 B12 B11 -36.97(13) . . . . ?
B7 B11 B12 B8 36.70(13) . . . . ?
B7 B11 B12 B9 100.60(15) . . . . ?
B7 B11 B12 B10 138.19(15) . . . . ?
B8 B3 B4 S1 114.91(14) . . . . ?
B8 B3 B4 C1 -131.55(14) . . . . ?
B8 B3 B4 B5 -100.00(15) . . . . ?
B8 B3 B4 B9 -36.87(12) . . . . ?
B8 B3 B7 C2 132.08(14) . . . . ?
B8 B3 B7 B11 100.43(15) . . . . ?
B8 B3 B7 B12 36.59(13) . . . . ?
B8 B4 B5 C1 -95.09(14) . . . . ?
B8 B4 B5 B6 -62.33(17) . . . . ?
B8 B4 B5 B9 37.42(13) . . . . ?
B8 B4 B5 B10 0.65(18) . . . . ?
B8 B4 B9 B5 -138.09(14) . . . . ?
B8 B4 B9 B10 -101.08(15) . . . . ?
B8 B4 B9 B12 -36.99(13) . . . . ?
B8 B7 B11 C2 96.35(14) . . . . ?
B8 B7 B11 B6 63.24(17) . . . . ?
B8 B7 B11 B10 0.36(18) . . . . ?
B8 B7 B11 B12 -37.11(13) . . . . ?
B8 B7 B12 B9 37.71(13) . . . . ?
B8 B7 B12 B10 101.27(15) . . . . ?
B8 B7 B12 B11 138.77(14) . . . . ?
B8 B9 B10 B5 -100.57(15) . . . . ?
B8 B9 B10 B6 -63.03(18) . . . . ?
B8 B9 B10 B11 0.10(18) . . . . ?
B8 B9 B10 B12 37.34(13) . . . . ?
B8 B9 B12 B7 -37.33(13) . . . . ?
B8 B9 B12 B10 -138.53(14) . . . . ?
B8 B9 B12 B11 -100.93(15) . . . . ?
B9 B4 B5 C1 -132.51(14) . . . . ?
B9 B4 B5 B6 -99.75(15) . . . . ?
B9 B4 B5 B10 -36.78(13) . . . . ?
B9 B4 B8 B3 138.86(13) . . . . ?
B9 B4 B8 B7 100.17(15) . . . . ?
B9 B4 B8 B12 36.54(13) . . . . ?
B9 B5 B6 C1 -96.04(14) . . . . ?
B9 B5 B6 C2 -61.65(16) . . . . ?
B9 B5 B6 B10 37.38(13) . . . . ?
B9 B5 B6 B11 -1.02(18) . . . . ?
B9 B5 B10 B6 -137.97(14) . . . . ?
B9 B5 B10 B11 -100.17(15) . . . . ?
B9 B5 B10 B12 -37.23(13) . . . . ?
B9 B8 B12 B7 137.96(14) . . . . ?
B9 B8 B12 B10 37.28(13) . . . . ?
B9 B8 B12 B11 100.98(15) . . . . ?
B9 B10 B11 C2 -60.85(17) . . . . ?
B9 B10 B11 B6 -100.90(15) . . . . ?
B9 B10 B11 B7 -0.28(19) . . . . ?
B9 B10 B11 B12 37.13(13) . . . . ?
B9 B10 B12 B7 -100.51(15) . . . . ?
B9 B10 B12 B8 -37.40(13) . . . . ?
B9 B10 B12 B11 -138.03(15) . . . . ?
B10 B5 B6 C1 -133.42(14) . . . . ?
B10 B5 B6 C2 -99.02(15) . . . . ?
B10 B5 B6 B11 -38.40(14) . . . . ?
B10 B5 B9 B4 139.00(14) . . . . ?
B10 B5 B9 B8 101.61(15) . . . . ?
B10 B5 B9 B12 37.88(14) . . . . ?
B10 B6 B11 C2 -133.48(14) . . . . ?
B10 B6 B11 B7 -100.83(15) . . . . ?
B10 B6 B11 B12 -37.47(14) . . . . ?
B10 B9 B12 B7 101.20(15) . . . . ?
B10 B9 B12 B8 138.53(14) . . . . ?
B10 B9 B12 B11 37.60(14) . . . . ?
B10 B11 B12 B7 -138.19(15) . . . . ?
B10 B11 B12 B8 -101.49(15) . . . . ?
B10 B11 B12 B9 -37.59(14) . . . . ?
B11 C2 B3 C1 -101.89(16) . . . . ?
B11 C2 B3 C5 153.47(15) . . . . ?
B11 C2 B3 B4 -66.39(17) . . . . ?
B11 C2 B3 B7 35.55(15) . . . . ?
B11 C2 B3 B8 -5.28(18) . . . . ?
B11 C2 B6 C1 138.64(14) . . . . ?
B11 C2 B6 B5 103.48(15) . . . . ?
B11 C2 B6 B10 40.79(13) . . . . ?
B11 C2 B7 B3 -144.51(14) . . . . ?
B11 C2 B7 B8 -102.75(15) . . . . ?
B11 C2 B7 B12 -40.29(13) . . . . ?
B11 B6 B10 B5 137.52(14) . . . . ?
B11 B6 B10 B9 100.09(15) . . . . ?
B11 B6 B10 B12 37.30(14) . . . . ?
B11 B7 B8 B3 -102.67(15) . . . . ?
B11 B7 B8 B4 -63.78(17) . . . . ?
B11 B7 B8 B9 -0.29(18) . . . . ?
B11 B7 B8 B12 36.90(13) . . . . ?
B11 B7 B12 B8 -138.77(15) . . . . ?
B11 B7 B12 B9 -101.06(15) . . . . ?
B11 B7 B12 B10 -37.50(14) . . . . ?
B11 B10 B12 B7 37.52(14) . . . . ?
B11 B10 B12 B8 100.62(15) . . . . ?
B11 B10 B12 B9 138.03(15) . . . . ?
B12 B7 B8 B3 -139.57(14) . . . . ?
B12 B7 B8 B4 -100.69(15) . . . . ?
B12 B7 B8 B9 -37.19(13) . . . . ?
B12 B7 B11 C2 133.46(15) . . . . ?
B12 B7 B11 B6 100.35(15) . . . . ?
B12 B7 B11 B10 37.47(14) . . . . ?
B12 B8 B9 B4 -138.85(14) . . . . ?
B12 B8 B9 B5 -101.25(15) . . . . ?
B12 B8 B9 B10 -37.42(13) . . . . ?
B12 B9 B10 B5 -137.90(15) . . . . ?
B12 B9 B10 B6 -100.36(16) . . . . ?
B12 B9 B10 B11 -37.23(13) . . . . ?
B12 B10 B11 C2 -97.98(15) . . . . ?
B12 B10 B11 B6 -138.03(15) . . . . ?
B12 B10 B11 B7 -37.41(14) . . . . ?

_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_5f
_database_code_depnum_ccdc_archive 'CCDC 2442892'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2025-04-10 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H29 B10 N'
_chemical_formula_sum            'C16 H29 B10 N'
_chemical_formula_weight         343.50
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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                   6.71890(10)
_cell_length_b                   18.2589(3)
_cell_length_c                   8.21790(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.1120(10)
_cell_angle_gamma                90
_cell_volume                     1004.16(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.85
_cell_measurement_theta_min      4.70
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1652 before and 0.0760 after correction.
The Ratio of minimum to maximum transmission is 0.7027.
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    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10490
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.827
_diffrn_reflns_theta_min         4.700
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_source_current           3.57
_diffrn_source_power             0.2491146
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                3395
_reflns_number_total             3604
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1505 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.2259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0994
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C8(H8)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
2.e Boron cage BH refined with riding coordinates:
 C1(H1A), C2(H2), B5(H5A), B6(H6A), B7(H7), B8(H8A), B9(H9), 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
N1 N 0.2717(3) 0.51580(12) 0.7529(2) 0.0254(4) Uani 1 1 d . . . . .
H1 H 0.316996 0.487516 0.834662 0.030 Uiso 1 1 calc R U . . .
C1 C 0.6178(3) 0.52396(13) 0.5900(2) 0.0196(5) Uani 1 1 d . . . . .
H1A H 0.702642 0.549273 0.699303 0.023 Uiso 1 1 calc R U . . .
C2 C 0.7239(3) 0.46517(14) 0.4799(3) 0.0231(5) Uani 1 1 d . . . . .
H2 H 0.883233 0.448904 0.512418 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1206(3) 0.56493(13) 0.7887(2) 0.0199(5) Uani 1 1 d . . . . .
C4 C 0.0225(3) 0.55359(14) 0.9305(3) 0.0245(5) Uani 1 1 d . . . . .
H4 H 0.059285 0.513357 1.000087 0.029 Uiso 1 1 calc R U . . .
C5 C -0.1272(4) 0.60065(15) 0.9694(3) 0.0297(6) Uani 1 1 d . . . . .
H5 H -0.192785 0.592308 1.065453 0.036 Uiso 1 1 calc R U . . .
C6 C -0.1832(3) 0.65996(15) 0.8698(3) 0.0281(5) Uani 1 1 d . . . . .
H6 H -0.286900 0.691787 0.897295 0.034 Uiso 1 1 calc R U . . .
C7 C -0.0865(3) 0.67248(14) 0.7299(3) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.0639(3) 0.62485(13) 0.6903(3) 0.0210(5) Uani 1 1 d . . . . .
H8 H 0.129099 0.633428 0.594123 0.025 Uiso 1 1 calc R U . . .
C9 C -0.1387(4) 0.73785(16) 0.6230(4) 0.0389(7) Uani 1 1 d . . . . .
H9A H -0.028749 0.773287 0.634480 0.058 Uiso 1 1 calc R U . . .
H9B H -0.260658 0.760753 0.656078 0.058 Uiso 1 1 calc R U . . .
H9C H -0.160491 0.722085 0.508818 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6209(3) 0.38915(14) 0.7708(3) 0.0233(5) Uani 1 1 d . . . . .
H10 H 0.653438 0.425750 0.859764 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4567(4) 0.33557(17) 0.8268(3) 0.0359(6) Uani 1 1 d . . . . .
H11A H 0.404602 0.352934 0.928910 0.043 Uiso 1 1 calc R U . . .
H11B H 0.344178 0.330730 0.741139 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5675(4) 0.26308(18) 0.8540(3) 0.0367(6) Uani 1 1 d . . . . .
H12 H 0.478464 0.219252 0.855499 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7194(5) 0.27000(18) 1.0041(3) 0.0422(7) Uani 1 1 d . . . . .
H13A H 0.773901 0.221556 1.039012 0.051 Uiso 1 1 calc R U . . .
H13B H 0.658368 0.293173 1.096625 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8835(4) 0.31947(19) 0.9416(4) 0.0447(8) Uani 1 1 d . . . . .
H14A H 0.901095 0.364790 1.007456 0.054 Uiso 1 1 calc R U . . .
H14B H 1.012858 0.293352 0.944651 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8018(3) 0.33674(16) 0.7645(3) 0.0297(5) Uani 1 1 d . . . . .
H15 H 0.904881 0.353598 0.692309 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7026(5) 0.26360(16) 0.7143(3) 0.0399(7) Uani 1 1 d . . . . .
H16A H 0.626972 0.265522 0.605407 0.048 Uiso 1 1 calc R U . . .
H16B H 0.798211 0.222216 0.719796 0.048 Uiso 1 1 calc R U . . .
B3 B 0.5509(4) 0.43218(15) 0.6077(3) 0.0201(5) Uani 1 1 d . . . . .
B4 B 0.3648(3) 0.50440(15) 0.6017(3) 0.0194(5) Uani 1 1 d . . . . .
B5 B 0.4531(3) 0.57702(15) 0.4767(3) 0.0211(5) Uani 1 1 d . . . . .
H5A H 0.420460 0.635594 0.504779 0.025 Uiso 1 1 calc R U . . .
B6 B 0.6827(4) 0.55159(17) 0.4014(3) 0.0235(6) Uani 1 1 d . . . . .
H6A H 0.801275 0.592567 0.379117 0.028 Uiso 1 1 calc R U . . .
B7 B 0.5613(4) 0.39991(16) 0.4023(3) 0.0259(6) Uani 1 1 d . . . . .
H7 H 0.601041 0.341532 0.378642 0.031 Uiso 1 1 calc R U . . .
B8 B 0.3284(4) 0.42567(16) 0.4724(3) 0.0229(5) Uani 1 1 d . . . . .
H8A H 0.210790 0.384120 0.493388 0.028 Uiso 1 1 calc R U . . .
B9 B 0.2666(4) 0.51446(16) 0.3934(3) 0.0228(5) Uani 1 1 d . . . . .
H9 H 0.107829 0.531801 0.362677 0.027 Uiso 1 1 calc R U . . .
B10 B 0.4598(4) 0.54385(16) 0.2728(3) 0.0241(6) Uani 1 1 d . . . . .
H10A H 0.428014 0.580263 0.163865 0.029 Uiso 1 1 calc R U . . .
B11 B 0.6423(4) 0.47277(17) 0.2785(3) 0.0276(6) Uani 1 1 d . . . . .
H11 H 0.734832 0.461785 0.174281 0.033 Uiso 1 1 calc R U . . .
B12 B 0.3849(4) 0.44969(17) 0.2708(3) 0.0267(6) Uani 1 1 d . . . . .
H12A H 0.304910 0.423947 0.159868 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.8800 . ?
N1 C3 1.405(3) . ?
N1 B4 1.455(3) . ?
C1 H1A 1.1200 . ?
C1 C2 1.611(3) . ?
C1 B3 1.745(4) . ?
C1 B4 1.748(3) . ?
C1 B5 1.687(3) . ?
C1 B6 1.723(3) . ?
C2 H2 1.1200 . ?
C2 B3 1.742(3) . ?
C2 B6 1.718(4) . ?
C2 B7 1.702(4) . ?
C2 B11 1.703(3) . ?
C3 C4 1.404(3) . ?
C3 C8 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C7 C8 1.394(3) . ?
C7 C9 1.505(4) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.573(3) . ?
C10 C15 1.552(3) . ?
C10 B3 1.589(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.535(4) . ?
C12 C16 1.525(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.548(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.541(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.532(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
B3 B4 1.815(3) . ?
B3 B7 1.795(3) . ?
B3 B8 1.785(3) . ?
B4 B5 1.809(4) . ?
B4 B8 1.792(4) . ?
B4 B9 1.789(3) . ?
B5 H5A 1.1200 . ?
B5 B6 1.774(3) . ?
B5 B9 1.786(4) . ?
B5 B10 1.786(4) . ?
B6 H6A 1.1200 . ?
B6 B10 1.760(3) . ?
B6 B11 1.765(4) . ?
B7 H7 1.1200 . ?
B7 B8 1.778(3) . ?
B7 B11 1.789(4) . ?
B7 B12 1.780(4) . ?
B8 H8A 1.1200 . ?
B8 B9 1.782(4) . ?
B8 B12 1.787(4) . ?
B9 H9 1.1200 . ?
B9 B10 1.785(3) . ?
B9 B12 1.785(4) . ?
B10 H10A 1.1200 . ?
B10 B11 1.783(4) . ?
B10 B12 1.791(4) . ?
B11 H11 1.1200 . ?
B11 B12 1.775(4) . ?
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
C3 N1 H1 115.0 . . ?
C3 N1 B4 130.06(19) . . ?
B4 N1 H1 115.0 . . ?
C2 C1 H1A 120.4 . . ?
C2 C1 B3 62.41(14) . . ?
C2 C1 B4 112.10(18) . . ?
C2 C1 B5 111.97(16) . . ?
C2 C1 B6 61.93(14) . . ?
B3 C1 H1A 116.5 . . ?
B3 C1 B4 62.62(14) . . ?
B4 C1 H1A 117.9 . . ?
B5 C1 H1A 117.9 . . ?
B5 C1 B3 115.87(17) . . ?
B5 C1 B4 63.55(14) . . ?
B5 C1 B6 62.70(14) . . ?
B6 C1 H1A 116.7 . . ?
B6 C1 B3 116.36(17) . . ?
B6 C1 B4 115.77(17) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 B3 62.56(14) . . ?
C1 C2 B6 62.23(14) . . ?
C1 C2 B7 112.06(17) . . ?
C1 C2 B11 111.81(17) . . ?
B3 C2 H2 116.1 . . ?
B6 C2 H2 116.9 . . ?
B6 C2 B3 116.74(17) . . ?
B7 C2 H2 118.1 . . ?
B7 C2 B3 62.82(14) . . ?
B7 C2 B6 115.19(18) . . ?
B7 C2 B11 63.39(16) . . ?
B11 C2 H2 118.2 . . ?
B11 C2 B3 116.09(18) . . ?
B11 C2 B6 62.14(15) . . ?
C4 C3 N1 118.7(2) . . ?
C8 C3 N1 123.03(18) . . ?
C8 C3 C4 118.2(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 119.6(2) . . ?
C6 C7 C9 120.8(2) . . ?
C8 C7 C9 119.6(2) . . ?
C3 C8 C7 121.37(19) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10 108.4 . . ?
C11 C10 B3 113.06(18) . . ?
C15 C10 H10 108.4 . . ?
C15 C10 C11 101.4(2) . . ?
C15 C10 B3 116.78(18) . . ?
B3 C10 H10 108.4 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C12 C11 C10 103.7(2) . . ?
C12 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
C11 C12 H12 114.3 . . ?
C11 C12 C13 109.1(3) . . ?
C13 C12 H12 114.3 . . ?
C16 C12 C11 101.5(2) . . ?
C16 C12 H12 114.3 . . ?
C16 C12 C13 101.9(2) . . ?
C12 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
C12 C13 C14 102.9(2) . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 C13 103.2(2) . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C10 C15 H15 114.6 . . ?
C14 C15 C10 108.0(2) . . ?
C14 C15 H15 114.6 . . ?
C16 C15 C10 102.9(2) . . ?
C16 C15 C14 100.7(2) . . ?
C16 C15 H15 114.6 . . ?
C12 C16 C15 94.4(2) . . ?
C12 C16 H16A 112.9 . . ?
C12 C16 H16B 112.9 . . ?
C15 C16 H16A 112.9 . . ?
C15 C16 H16B 112.9 . . ?
H16A C16 H16B 110.3 . . ?
C1 B3 B4 58.77(14) . . ?
C1 B3 B7 101.83(17) . . ?
C1 B3 B8 102.69(18) . . ?
C2 B3 C1 55.03(13) . . ?
C2 B3 B4 103.15(17) . . ?
C2 B3 B7 57.50(14) . . ?
C2 B3 B8 102.38(16) . . ?
C10 B3 C1 119.09(18) . . ?
C10 B3 C2 121.10(18) . . ?
C10 B3 B4 122.24(18) . . ?
C10 B3 B7 126.7(2) . . ?
C10 B3 B8 131.4(2) . . ?
B7 B3 B4 107.32(17) . . ?
B8 B3 B4 59.68(14) . . ?
B8 B3 B7 59.56(13) . . ?
N1 B4 C1 120.82(18) . . ?
N1 B4 B3 115.38(18) . . ?
N1 B4 B5 124.6(2) . . ?
N1 B4 B8 125.08(19) . . ?
N1 B4 B9 130.73(18) . . ?
C1 B4 B3 58.61(13) . . ?
C1 B4 B5 56.60(13) . . ?
C1 B4 B8 102.32(17) . . ?
C1 B4 B9 101.76(16) . . ?
B5 B4 B3 106.74(16) . . ?
B8 B4 B3 59.35(14) . . ?
B8 B4 B5 106.58(16) . . ?
B9 B4 B3 107.15(17) . . ?
B9 B4 B5 59.51(13) . . ?
B9 B4 B8 59.69(14) . . ?
C1 B5 B4 59.85(13) . . ?
C1 B5 H5A 124.4 . . ?
C1 B5 B6 59.63(13) . . ?
C1 B5 B9 104.33(18) . . ?
C1 B5 B10 104.65(18) . . ?
B4 B5 H5A 120.2 . . ?
B6 B5 B4 110.20(19) . . ?
B6 B5 H5A 120.9 . . ?
B6 B5 B9 107.51(18) . . ?
B6 B5 B10 59.24(14) . . ?
B9 B5 B4 59.67(14) . . ?
B9 B5 H5A 123.1 . . ?
B9 B5 B10 59.95(14) . . ?
B10 B5 B4 108.75(19) . . ?
B10 B5 H5A 122.6 . . ?
C1 B6 B5 57.67(13) . . ?
C1 B6 H6A 125.7 . . ?
C1 B6 B10 104.30(17) . . ?
C1 B6 B11 103.76(19) . . ?
C2 B6 C1 55.83(13) . . ?
C2 B6 B5 103.04(17) . . ?
C2 B6 H6A 125.6 . . ?
C2 B6 B10 104.6(2) . . ?
C2 B6 B11 58.50(15) . . ?
B5 B6 H6A 122.4 . . ?
B10 B6 B5 60.72(14) . . ?
B10 B6 H6A 122.4 . . ?
B10 B6 B11 60.77(15) . . ?
B11 B6 B5 108.60(18) . . ?
B11 B6 H6A 121.8 . . ?
C2 B7 B3 59.69(14) . . ?
C2 B7 H7 125.2 . . ?
C2 B7 B8 104.32(18) . . ?
C2 B7 B11 58.32(15) . . ?
C2 B7 B12 103.91(19) . . ?
B3 B7 H7 120.3 . . ?
B8 B7 B3 59.95(13) . . ?
B8 B7 H7 122.6 . . ?
B8 B7 B11 108.0(2) . . ?
B8 B7 B12 60.28(15) . . ?
B11 B7 B3 109.3(2) . . ?
B11 B7 H7 121.3 . . ?
B12 B7 B3 108.86(19) . . ?
B12 B7 H7 122.5 . . ?
B12 B7 B11 59.67(15) . . ?
B3 B8 B4 60.97(14) . . ?
B3 B8 H8A 120.8 . . ?
B3 B8 B12 109.00(18) . . ?
B4 B8 H8A 120.9 . . ?
B7 B8 B3 60.49(14) . . ?
B7 B8 B4 109.08(18) . . ?
B7 B8 H8A 121.6 . . ?
B7 B8 B9 107.80(18) . . ?
B7 B8 B12 59.91(14) . . ?
B9 B8 B3 108.75(19) . . ?
B9 B8 B4 60.08(14) . . ?
B9 B8 H8A 121.9 . . ?
B9 B8 B12 60.04(15) . . ?
B12 B8 B4 108.90(19) . . ?
B12 B8 H8A 121.3 . . ?
B4 B9 H9 120.5 . . ?
B5 B9 B4 60.82(14) . . ?
B5 B9 H9 121.8 . . ?
B8 B9 B4 60.24(14) . . ?
B8 B9 B5 108.03(17) . . ?
B8 B9 H9 121.7 . . ?
B8 B9 B10 108.58(18) . . ?
B8 B9 B12 60.12(15) . . ?
B10 B9 B4 109.75(17) . . ?
B10 B9 B5 60.03(14) . . ?
B10 B9 H9 121.0 . . ?
B10 B9 B12 60.23(16) . . ?
B12 B9 B4 109.09(18) . . ?
B12 B9 B5 107.91(17) . . ?
B12 B9 H9 121.6 . . ?
B5 B10 H10A 122.0 . . ?
B5 B10 B12 107.64(18) . . ?
B6 B10 B5 60.04(14) . . ?
B6 B10 B9 108.21(16) . . ?
B6 B10 H10A 121.6 . . ?
B6 B10 B11 59.77(15) . . ?
B6 B10 B12 107.80(19) . . ?
B9 B10 B5 60.02(13) . . ?
B9 B10 H10A 121.7 . . ?
B9 B10 B12 59.90(15) . . ?
B11 B10 B5 107.28(18) . . ?
B11 B10 B9 107.40(19) . . ?
B11 B10 H10A 122.3 . . ?
B11 B10 B12 59.57(16) . . ?
B12 B10 H10A 122.0 . . ?
C2 B11 B6 59.35(14) . . ?
C2 B11 B7 58.29(14) . . ?
C2 B11 B10 104.24(17) . . ?
C2 B11 H11 125.2 . . ?
C2 B11 B12 104.08(18) . . ?
B6 B11 B7 108.65(18) . . ?
B6 B11 B10 59.46(15) . . ?
B6 B11 H11 121.1 . . ?
B6 B11 B12 108.25(19) . . ?
B7 B11 H11 121.3 . . ?
B10 B11 B7 108.23(18) . . ?
B10 B11 H11 122.5 . . ?
B12 B11 B7 59.92(15) . . ?
B12 B11 B10 60.44(16) . . ?
B12 B11 H11 122.4 . . ?
B7 B12 B8 59.81(14) . . ?
B7 B12 B9 107.57(17) . . ?
B7 B12 B10 108.27(19) . . ?
B7 B12 H12A 121.7 . . ?
B8 B12 B10 108.07(19) . . ?
B8 B12 H12A 121.7 . . ?
B9 B12 B8 59.84(14) . . ?
B9 B12 B10 59.87(15) . . ?
B9 B12 H12A 122.1 . . ?
B10 B12 H12A 121.6 . . ?
B11 B12 B7 60.41(16) . . ?
B11 B12 B8 108.20(18) . . ?
B11 B12 B9 107.7(2) . . ?
B11 B12 B10 59.99(16) . . ?
B11 B12 H12A 121.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 -179.8(2) . . . . ?
N1 C3 C8 C7 -179.9(2) . . . . ?
N1 B4 B5 C1 106.9(2) . . . . ?
N1 B4 B5 B6 140.1(2) . . . . ?
N1 B4 B5 B9 -120.9(2) . . . . ?
N1 B4 B5 B10 -156.68(19) . . . . ?
N1 B4 B8 B3 -101.1(2) . . . . ?
N1 B4 B8 B7 -139.1(2) . . . . ?
N1 B4 B8 B9 120.9(2) . . . . ?
N1 B4 B8 B12 157.1(2) . . . . ?
N1 B4 B9 B5 111.3(3) . . . . ?
N1 B4 B9 B8 -112.0(3) . . . . ?
N1 B4 B9 B10 147.3(2) . . . . ?
N1 B4 B9 B12 -148.4(2) . . . . ?
C1 C2 B3 C10 -105.7(2) . . . . ?
C1 C2 B3 B4 35.60(15) . . . . ?
C1 C2 B3 B7 137.93(18) . . . . ?
C1 C2 B3 B8 96.94(18) . . . . ?
C1 C2 B6 B5 -34.86(15) . . . . ?
C1 C2 B6 B10 -97.57(17) . . . . ?
C1 C2 B6 B11 -138.86(18) . . . . ?
C1 C2 B7 B3 -39.92(18) . . . . ?
C1 C2 B7 B8 1.7(2) . . . . ?
C1 C2 B7 B11 104.20(19) . . . . ?
C1 C2 B7 B12 64.0(2) . . . . ?
C1 C2 B11 B6 38.83(17) . . . . ?
C1 C2 B11 B7 -104.59(19) . . . . ?
C1 C2 B11 B10 -1.7(2) . . . . ?
C1 C2 B11 B12 -64.3(2) . . . . ?
C1 B3 B4 N1 -112.0(2) . . . . ?
C1 B3 B4 B5 31.02(15) . . . . ?
C1 B3 B4 B8 130.70(17) . . . . ?
C1 B3 B4 B9 93.53(17) . . . . ?
C1 B3 B7 C2 34.13(15) . . . . ?
C1 B3 B7 B8 -97.88(18) . . . . ?
C1 B3 B7 B11 2.2(2) . . . . ?
C1 B3 B7 B12 -61.3(2) . . . . ?
C1 B3 B8 B4 -41.64(15) . . . . ?
C1 B3 B8 B7 96.40(18) . . . . ?
C1 B3 B8 B9 -3.9(2) . . . . ?
C1 B3 B8 B12 59.9(2) . . . . ?
C1 B4 B5 B6 33.20(16) . . . . ?
C1 B4 B5 B9 132.18(18) . . . . ?
C1 B4 B5 B10 96.41(18) . . . . ?
C1 B4 B8 B3 41.48(15) . . . . ?
C1 B4 B8 B7 3.5(2) . . . . ?
C1 B4 B8 B9 -96.55(17) . . . . ?
C1 B4 B8 B12 -60.3(2) . . . . ?
C1 B4 B9 B5 -39.19(16) . . . . ?
C1 B4 B9 B8 97.51(18) . . . . ?
C1 B4 B9 B10 -3.1(2) . . . . ?
C1 B4 B9 B12 61.1(2) . . . . ?
C1 B5 B6 C2 34.03(15) . . . . ?
C1 B5 B6 B10 133.6(2) . . . . ?
C1 B5 B6 B11 94.8(2) . . . . ?
C1 B5 B9 B4 41.40(15) . . . . ?
C1 B5 B9 B8 2.6(2) . . . . ?
C1 B5 B9 B10 -98.85(18) . . . . ?
C1 B5 B9 B12 -60.9(2) . . . . ?
C1 B5 B10 B6 -40.20(17) . . . . ?
C1 B5 B10 B9 98.30(19) . . . . ?
C1 B5 B10 B11 -2.2(2) . . . . ?
C1 B5 B10 B12 60.6(2) . . . . ?
C1 B6 B10 B5 39.14(17) . . . . ?
C1 B6 B10 B9 2.0(3) . . . . ?
C1 B6 B10 B11 -98.0(2) . . . . ?
C1 B6 B10 B12 -61.4(2) . . . . ?
C1 B6 B11 C2 -34.09(15) . . . . ?
C1 B6 B11 B7 -1.7(2) . . . . ?
C1 B6 B11 B10 98.88(17) . . . . ?
C1 B6 B11 B12 61.8(2) . . . . ?
C2 C1 B3 C10 109.4(2) . . . . ?
C2 C1 B3 B4 -138.48(17) . . . . ?
C2 C1 B3 B7 -35.27(16) . . . . ?
C2 C1 B3 B8 -96.35(16) . . . . ?
C2 C1 B4 N1 142.1(2) . . . . ?
C2 C1 B4 B3 39.35(17) . . . . ?
C2 C1 B4 B5 -104.41(19) . . . . ?
C2 C1 B4 B8 -2.5(2) . . . . ?
C2 C1 B4 B9 -63.7(2) . . . . ?
C2 C1 B5 B4 104.62(19) . . . . ?
C2 C1 B5 B6 -38.82(18) . . . . ?
C2 C1 B5 B9 63.3(2) . . . . ?
C2 C1 B5 B10 1.2(2) . . . . ?
C2 C1 B6 B5 138.78(18) . . . . ?
C2 C1 B6 B10 98.1(2) . . . . ?
C2 C1 B6 B11 35.28(16) . . . . ?
C2 B3 B4 N1 -145.92(19) . . . . ?
C2 B3 B4 C1 -33.90(14) . . . . ?
C2 B3 B4 B5 -2.9(2) . . . . ?
C2 B3 B4 B8 96.80(17) . . . . ?
C2 B3 B4 B9 59.6(2) . . . . ?
C2 B3 B7 B8 -132.0(2) . . . . ?
C2 B3 B7 B11 -31.90(16) . . . . ?
C2 B3 B7 B12 -95.4(2) . . . . ?
C2 B3 B8 B4 -98.14(18) . . . . ?
C2 B3 B8 B7 39.91(17) . . . . ?
C2 B3 B8 B9 -60.4(2) . . . . ?
C2 B3 B8 B12 3.4(2) . . . . ?
C2 B6 B10 B5 96.96(18) . . . . ?
C2 B6 B10 B9 59.8(2) . . . . ?
C2 B6 B10 B11 -40.15(16) . . . . ?
C2 B6 B10 B12 -3.5(2) . . . . ?
C2 B6 B11 B7 32.35(17) . . . . ?
C2 B6 B11 B10 132.97(18) . . . . ?
C2 B6 B11 B12 95.87(19) . . . . ?
C2 B7 B8 B3 -41.45(17) . . . . ?
C2 B7 B8 B4 -3.2(2) . . . . ?
C2 B7 B8 B9 60.4(2) . . . . ?
C2 B7 B8 B12 98.0(2) . . . . ?
C2 B7 B11 B6 -32.76(17) . . . . ?
C2 B7 B11 B10 -95.8(2) . . . . ?
C2 B7 B11 B12 -133.50(19) . . . . ?
C2 B7 B12 B8 -98.74(19) . . . . ?
C2 B7 B12 B9 -61.3(2) . . . . ?
C2 B7 B12 B10 2.0(2) . . . . ?
C2 B7 B12 B11 39.49(17) . . . . ?
C2 B11 B12 B7 -39.51(17) . . . . ?
C2 B11 B12 B8 -2.2(3) . . . . ?
C2 B11 B12 B9 61.0(2) . . . . ?
C2 B11 B12 B10 98.59(19) . . . . ?
C3 N1 B4 C1 114.8(3) . . . . ?
C3 N1 B4 B3 -178.1(2) . . . . ?
C3 N1 B4 B5 46.3(3) . . . . ?
C3 N1 B4 B8 -108.9(3) . . . . ?
C3 N1 B4 B9 -31.0(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C3 C8 C7 -0.3(3) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C5 C6 C7 C9 -177.7(2) . . . . ?
C6 C7 C8 C3 -0.4(3) . . . . ?
C8 C3 C4 C5 0.5(3) . . . . ?
C9 C7 C8 C3 178.1(2) . . . . ?
C10 C11 C12 C13 69.2(3) . . . . ?
C10 C11 C12 C16 -37.9(3) . . . . ?
C10 C15 C16 C12 -54.9(2) . . . . ?
C10 B3 B4 N1 -5.2(3) . . . . ?
C10 B3 B4 C1 106.9(2) . . . . ?
C10 B3 B4 B5 137.9(2) . . . . ?
C10 B3 B4 B8 -122.4(2) . . . . ?
C10 B3 B4 B9 -159.6(2) . . . . ?
C10 B3 B7 C2 -106.8(2) . . . . ?
C10 B3 B7 B8 121.2(3) . . . . ?
C10 B3 B7 B11 -138.7(2) . . . . ?
C10 B3 B7 B12 157.8(2) . . . . ?
C10 B3 B8 B4 108.0(3) . . . . ?
C10 B3 B8 B7 -114.0(3) . . . . ?
C10 B3 B8 B9 145.7(2) . . . . ?
C10 B3 B8 B12 -150.5(2) . . . . ?
C11 C10 C15 C14 -73.5(2) . . . . ?
C11 C10 C15 C16 32.4(2) . . . . ?
C11 C10 B3 C1 140.9(2) . . . . ?
C11 C10 B3 C2 -154.6(2) . . . . ?
C11 C10 B3 B4 71.4(3) . . . . ?
C11 C10 B3 B7 -84.0(3) . . . . ?
C11 C10 B3 B8 -4.7(3) . . . . ?
C11 C12 C13 C14 -72.6(3) . . . . ?
C11 C12 C16 C15 56.6(2) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
C13 C12 C16 C15 -56.0(3) . . . . ?
C13 C14 C15 C10 70.8(3) . . . . ?
C13 C14 C15 C16 -36.7(3) . . . . ?
C14 C15 C16 C12 56.6(2) . . . . ?
C15 C10 C11 C12 3.3(2) . . . . ?
C15 C10 B3 C1 -102.0(2) . . . . ?
C15 C10 B3 C2 -37.5(3) . . . . ?
C15 C10 B3 B4 -171.5(2) . . . . ?
C15 C10 B3 B7 33.1(3) . . . . ?
C15 C10 B3 B8 112.4(3) . . . . ?
C16 C12 C13 C14 34.2(3) . . . . ?
B3 C1 C2 B6 147.82(17) . . . . ?
B3 C1 C2 B7 40.02(17) . . . . ?
B3 C1 C2 B11 109.0(2) . . . . ?
B3 C1 B4 N1 102.7(2) . . . . ?
B3 C1 B4 B5 -143.76(17) . . . . ?
B3 C1 B4 B8 -41.88(15) . . . . ?
B3 C1 B4 B9 -103.05(18) . . . . ?
B3 C1 B5 B4 35.69(17) . . . . ?
B3 C1 B5 B6 -107.8(2) . . . . ?
B3 C1 B5 B9 -5.6(2) . . . . ?
B3 C1 B5 B10 -67.7(2) . . . . ?
B3 C1 B6 C2 -31.79(17) . . . . ?
B3 C1 B6 B5 107.0(2) . . . . ?
B3 C1 B6 B10 66.3(2) . . . . ?
B3 C1 B6 B11 3.5(2) . . . . ?
B3 C2 B6 C1 31.96(17) . . . . ?
B3 C2 B6 B5 -2.9(2) . . . . ?
B3 C2 B6 B10 -65.6(2) . . . . ?
B3 C2 B6 B11 -106.9(2) . . . . ?
B3 C2 B7 B8 41.59(16) . . . . ?
B3 C2 B7 B11 144.12(18) . . . . ?
B3 C2 B7 B12 103.95(19) . . . . ?
B3 C2 B11 B6 107.9(2) . . . . ?
B3 C2 B11 B7 -35.49(19) . . . . ?
B3 C2 B11 B10 67.4(2) . . . . ?
B3 C2 B11 B12 4.8(3) . . . . ?
B3 C10 C11 C12 129.1(2) . . . . ?
B3 C10 C15 C14 163.1(2) . . . . ?
B3 C10 C15 C16 -90.9(2) . . . . ?
B3 B4 B5 C1 -31.80(15) . . . . ?
B3 B4 B5 B6 1.4(2) . . . . ?
B3 B4 B5 B9 100.38(18) . . . . ?
B3 B4 B5 B10 64.6(2) . . . . ?
B3 B4 B8 B7 -38.00(16) . . . . ?
B3 B4 B8 B9 -138.03(18) . . . . ?
B3 B4 B8 B12 -101.75(19) . . . . ?
B3 B4 B9 B5 -99.68(18) . . . . ?
B3 B4 B9 B8 37.02(16) . . . . ?
B3 B4 B9 B10 -63.6(2) . . . . ?
B3 B4 B9 B12 0.7(2) . . . . ?
B3 B7 B8 B4 38.21(17) . . . . ?
B3 B7 B8 B9 101.90(19) . . . . ?
B3 B7 B8 B12 139.5(2) . . . . ?
B3 B7 B11 C2 32.41(16) . . . . ?
B3 B7 B11 B6 -0.3(2) . . . . ?
B3 B7 B11 B10 -63.4(2) . . . . ?
B3 B7 B11 B12 -101.1(2) . . . . ?
B3 B7 B12 B8 -36.45(18) . . . . ?
B3 B7 B12 B9 1.0(3) . . . . ?
B3 B7 B12 B10 64.3(2) . . . . ?
B3 B7 B12 B11 101.8(2) . . . . ?
B3 B8 B9 B4 -38.13(15) . . . . ?
B3 B8 B9 B5 0.9(2) . . . . ?
B3 B8 B9 B10 64.5(2) . . . . ?
B3 B8 B9 B12 101.61(19) . . . . ?
B3 B8 B12 B7 36.71(19) . . . . ?
B3 B8 B12 B9 -101.2(2) . . . . ?
B3 B8 B12 B10 -64.3(2) . . . . ?
B3 B8 B12 B11 -0.9(3) . . . . ?
B4 N1 C3 C4 164.8(2) . . . . ?
B4 N1 C3 C8 -15.6(4) . . . . ?
B4 C1 C2 B3 -39.44(17) . . . . ?
B4 C1 C2 B6 108.38(19) . . . . ?
B4 C1 C2 B7 0.6(3) . . . . ?
B4 C1 C2 B11 69.6(2) . . . . ?
B4 C1 B3 C2 138.48(17) . . . . ?
B4 C1 B3 C10 -112.1(2) . . . . ?
B4 C1 B3 B7 103.22(17) . . . . ?
B4 C1 B3 B8 42.13(15) . . . . ?
B4 C1 B5 B6 -143.45(19) . . . . ?
B4 C1 B5 B9 -41.31(16) . . . . ?
B4 C1 B5 B10 -103.44(19) . . . . ?
B4 C1 B6 C2 -102.5(2) . . . . ?
B4 C1 B6 B5 36.31(19) . . . . ?
B4 C1 B6 B10 -4.3(3) . . . . ?
B4 C1 B6 B11 -67.2(2) . . . . ?
B4 B3 B7 C2 94.82(19) . . . . ?
B4 B3 B7 B8 -37.19(17) . . . . ?
B4 B3 B7 B11 62.9(2) . . . . ?
B4 B3 B7 B12 -0.6(2) . . . . ?
B4 B3 B8 B7 138.05(19) . . . . ?
B4 B3 B8 B9 37.74(16) . . . . ?
B4 B3 B8 B12 101.6(2) . . . . ?
B4 B5 B6 C1 -33.28(16) . . . . ?
B4 B5 B6 C2 0.7(2) . . . . ?
B4 B5 B6 B10 100.3(2) . . . . ?
B4 B5 B6 B11 61.5(2) . . . . ?
B4 B5 B9 B8 -38.76(16) . . . . ?
B4 B5 B9 B10 -140.25(19) . . . . ?
B4 B5 B9 B12 -102.3(2) . . . . ?
B4 B5 B10 B6 -102.85(19) . . . . ?
B4 B5 B10 B9 35.65(16) . . . . ?
B4 B5 B10 B11 -64.8(2) . . . . ?
B4 B5 B10 B12 -2.1(2) . . . . ?
B4 B8 B9 B5 39.03(16) . . . . ?
B4 B8 B9 B10 102.62(18) . . . . ?
B4 B8 B9 B12 139.74(18) . . . . ?
B4 B8 B12 B7 101.59(19) . . . . ?
B4 B8 B12 B9 -36.30(16) . . . . ?
B4 B8 B12 B10 0.5(2) . . . . ?
B4 B8 B12 B11 64.0(2) . . . . ?
B4 B9 B10 B5 -36.39(18) . . . . ?
B4 B9 B10 B6 0.8(3) . . . . ?
B4 B9 B10 B11 63.9(2) . . . . ?
B4 B9 B10 B12 101.2(2) . . . . ?
B4 B9 B12 B7 -1.0(2) . . . . ?
B4 B9 B12 B8 36.41(17) . . . . ?
B4 B9 B12 B10 -102.36(19) . . . . ?
B4 B9 B12 B11 -64.8(2) . . . . ?
B5 C1 C2 B3 -108.67(19) . . . . ?
B5 C1 C2 B6 39.15(17) . . . . ?
B5 C1 C2 B7 -68.6(2) . . . . ?
B5 C1 C2 B11 0.4(2) . . . . ?
B5 C1 B3 C2 102.45(19) . . . . ?
B5 C1 B3 C10 -148.15(19) . . . . ?
B5 C1 B3 B4 -36.03(16) . . . . ?
B5 C1 B3 B7 67.2(2) . . . . ?
B5 C1 B3 B8 6.1(2) . . . . ?
B5 C1 B4 N1 -113.5(2) . . . . ?
B5 C1 B4 B3 143.76(17) . . . . ?
B5 C1 B4 B8 101.88(17) . . . . ?
B5 C1 B4 B9 40.71(16) . . . . ?
B5 C1 B6 C2 -138.78(18) . . . . ?
B5 C1 B6 B10 -40.66(18) . . . . ?
B5 C1 B6 B11 -103.50(19) . . . . ?
B5 B4 B8 B3 99.96(17) . . . . ?
B5 B4 B8 B7 62.0(2) . . . . ?
B5 B4 B8 B9 -38.07(16) . . . . ?
B5 B4 B8 B12 -1.8(2) . . . . ?
B5 B4 B9 B8 136.70(18) . . . . ?
B5 B4 B9 B10 36.06(18) . . . . ?
B5 B4 B9 B12 100.34(19) . . . . ?
B5 B6 B10 B9 -37.17(18) . . . . ?
B5 B6 B10 B11 -137.11(19) . . . . ?
B5 B6 B10 B12 -100.50(19) . . . . ?
B5 B6 B11 C2 -94.19(18) . . . . ?
B5 B6 B11 B7 -61.8(2) . . . . ?
B5 B6 B11 B10 38.78(17) . . . . ?
B5 B6 B11 B12 1.7(2) . . . . ?
B5 B9 B10 B6 37.18(18) . . . . ?
B5 B9 B10 B11 100.3(2) . . . . ?
B5 B9 B10 B12 137.63(19) . . . . ?
B5 B9 B12 B7 63.5(2) . . . . ?
B5 B9 B12 B8 100.92(19) . . . . ?
B5 B9 B12 B10 -37.85(17) . . . . ?
B5 B9 B12 B11 -0.2(2) . . . . ?
B5 B10 B11 C2 2.4(2) . . . . ?
B5 B10 B11 B6 -38.14(17) . . . . ?
B5 B10 B11 B7 63.2(2) . . . . ?
B5 B10 B11 B12 100.7(2) . . . . ?
B5 B10 B12 B7 -62.4(2) . . . . ?
B5 B10 B12 B8 1.0(2) . . . . ?
B5 B10 B12 B9 37.78(16) . . . . ?
B5 B10 B12 B11 -100.06(19) . . . . ?
B6 C1 C2 B3 -147.82(17) . . . . ?
B6 C1 C2 B7 -107.8(2) . . . . ?
B6 C1 C2 B11 -38.79(18) . . . . ?
B6 C1 B3 C2 31.63(16) . . . . ?
B6 C1 B3 C10 141.03(19) . . . . ?
B6 C1 B3 B4 -106.85(19) . . . . ?
B6 C1 B3 B7 -3.6(2) . . . . ?
B6 C1 B3 B8 -64.7(2) . . . . ?
B6 C1 B4 N1 -149.5(2) . . . . ?
B6 C1 B4 B3 107.8(2) . . . . ?
B6 C1 B4 B5 -35.99(19) . . . . ?
B6 C1 B4 B8 65.9(2) . . . . ?
B6 C1 B4 B9 4.7(2) . . . . ?
B6 C1 B5 B4 143.45(19) . . . . ?
B6 C1 B5 B9 102.14(19) . . . . ?
B6 C1 B5 B10 40.01(17) . . . . ?
B6 C2 B3 C1 -31.85(17) . . . . ?
B6 C2 B3 C10 -137.6(2) . . . . ?
B6 C2 B3 B4 3.7(2) . . . . ?
B6 C2 B3 B7 106.1(2) . . . . ?
B6 C2 B3 B8 65.1(2) . . . . ?
B6 C2 B7 B3 -108.5(2) . . . . ?
B6 C2 B7 B8 -66.9(2) . . . . ?
B6 C2 B7 B11 35.61(18) . . . . ?
B6 C2 B7 B12 -4.6(2) . . . . ?
B6 C2 B11 B7 -143.42(18) . . . . ?
B6 C2 B11 B10 -40.56(17) . . . . ?
B6 C2 B11 B12 -103.1(2) . . . . ?
B6 B5 B9 B4 103.59(19) . . . . ?
B6 B5 B9 B8 64.8(2) . . . . ?
B6 B5 B9 B10 -36.66(17) . . . . ?
B6 B5 B9 B12 1.3(2) . . . . ?
B6 B5 B10 B9 138.5(2) . . . . ?
B6 B5 B10 B11 38.01(18) . . . . ?
B6 B5 B10 B12 100.8(2) . . . . ?
B6 B10 B11 C2 40.51(17) . . . . ?
B6 B10 B11 B7 101.34(19) . . . . ?
B6 B10 B11 B12 138.82(19) . . . . ?
B6 B10 B12 B7 1.0(2) . . . . ?
B6 B10 B12 B8 64.3(2) . . . . ?
B6 B10 B12 B9 101.14(18) . . . . ?
B6 B10 B12 B11 -36.69(17) . . . . ?
B6 B11 B12 B7 -101.43(19) . . . . ?
B6 B11 B12 B8 -64.1(2) . . . . ?
B6 B11 B12 B9 -0.9(2) . . . . ?
B6 B11 B12 B10 36.67(17) . . . . ?
B7 C2 B3 C1 -137.93(18) . . . . ?
B7 C2 B3 C10 116.3(3) . . . . ?
B7 C2 B3 B4 -102.33(18) . . . . ?
B7 C2 B3 B8 -40.98(17) . . . . ?
B7 C2 B6 C1 102.79(19) . . . . ?
B7 C2 B6 B5 67.9(2) . . . . ?
B7 C2 B6 B10 5.2(2) . . . . ?
B7 C2 B6 B11 -36.07(18) . . . . ?
B7 C2 B11 B6 143.42(18) . . . . ?
B7 C2 B11 B10 102.9(2) . . . . ?
B7 C2 B11 B12 40.32(18) . . . . ?
B7 B3 B4 N1 154.4(2) . . . . ?
B7 B3 B4 C1 -93.56(18) . . . . ?
B7 B3 B4 B5 -62.5(2) . . . . ?
B7 B3 B4 B8 37.14(17) . . . . ?
B7 B3 B4 B9 0.0(2) . . . . ?
B7 B3 B8 B4 -138.05(19) . . . . ?
B7 B3 B8 B9 -100.31(19) . . . . ?
B7 B3 B8 B12 -36.46(19) . . . . ?
B7 B8 B9 B4 -102.20(18) . . . . ?
B7 B8 B9 B5 -63.2(2) . . . . ?
B7 B8 B9 B10 0.4(2) . . . . ?
B7 B8 B9 B12 37.54(17) . . . . ?
B7 B8 B12 B9 -137.89(19) . . . . ?
B7 B8 B12 B10 -101.1(2) . . . . ?
B7 B8 B12 B11 -37.57(19) . . . . ?
B7 B11 B12 B8 37.31(19) . . . . ?
B7 B11 B12 B9 100.55(19) . . . . ?
B7 B11 B12 B10 138.10(18) . . . . ?
B8 B3 B4 N1 117.3(2) . . . . ?
B8 B3 B4 C1 -130.70(17) . . . . ?
B8 B3 B4 B5 -99.68(18) . . . . ?
B8 B3 B4 B9 -37.17(17) . . . . ?
B8 B3 B7 C2 132.0(2) . . . . ?
B8 B3 B7 B11 100.1(2) . . . . ?
B8 B3 B7 B12 36.59(19) . . . . ?
B8 B4 B5 C1 -94.03(18) . . . . ?
B8 B4 B5 B6 -60.8(2) . . . . ?
B8 B4 B5 B9 38.15(16) . . . . ?
B8 B4 B5 B10 2.4(2) . . . . ?
B8 B4 B9 B5 -136.70(18) . . . . ?
B8 B4 B9 B10 -100.6(2) . . . . ?
B8 B4 B9 B12 -36.36(17) . . . . ?
B8 B7 B11 C2 96.04(18) . . . . ?
B8 B7 B11 B6 63.3(2) . . . . ?
B8 B7 B11 B10 0.3(2) . . . . ?
B8 B7 B11 B12 -37.46(18) . . . . ?
B8 B7 B12 B9 37.45(18) . . . . ?
B8 B7 B12 B10 100.7(2) . . . . ?
B8 B7 B12 B11 138.2(2) . . . . ?
B8 B9 B10 B5 -100.55(19) . . . . ?
B8 B9 B10 B6 -63.4(2) . . . . ?
B8 B9 B10 B11 -0.3(2) . . . . ?
B8 B9 B10 B12 37.07(16) . . . . ?
B8 B9 B12 B7 -37.44(17) . . . . ?
B8 B9 B12 B10 -138.77(18) . . . . ?
B8 B9 B12 B11 -101.17(19) . . . . ?
B9 B4 B5 C1 -132.18(18) . . . . ?
B9 B4 B5 B6 -98.99(19) . . . . ?
B9 B4 B5 B10 -35.77(16) . . . . ?
B9 B4 B8 B3 138.03(18) . . . . ?
B9 B4 B8 B7 100.03(19) . . . . ?
B9 B4 B8 B12 36.28(16) . . . . ?
B9 B5 B6 C1 -96.66(19) . . . . ?
B9 B5 B6 C2 -62.6(2) . . . . ?
B9 B5 B6 B10 36.97(18) . . . . ?
B9 B5 B6 B11 -1.8(2) . . . . ?
B9 B5 B10 B6 -138.5(2) . . . . ?
B9 B5 B10 B11 -100.5(2) . . . . ?
B9 B5 B10 B12 -37.72(17) . . . . ?
B9 B8 B12 B7 137.89(19) . . . . ?
B9 B8 B12 B10 36.84(17) . . . . ?
B9 B8 B12 B11 100.3(2) . . . . ?
B9 B10 B11 C2 -60.8(2) . . . . ?
B9 B10 B11 B6 -101.33(18) . . . . ?
B9 B10 B11 B7 0.0(2) . . . . ?
B9 B10 B11 B12 37.49(17) . . . . ?
B9 B10 B12 B7 -100.13(19) . . . . ?
B9 B10 B12 B8 -36.83(16) . . . . ?
B9 B10 B12 B11 -137.84(18) . . . . ?
B10 B5 B6 C1 -133.6(2) . . . . ?
B10 B5 B6 C2 -99.6(2) . . . . ?
B10 B5 B6 B11 -38.80(18) . . . . ?
B10 B5 B9 B4 140.25(19) . . . . ?
B10 B5 B9 B8 101.49(19) . . . . ?
B10 B5 B9 B12 37.94(18) . . . . ?
B10 B6 B11 C2 -132.97(18) . . . . ?
B10 B6 B11 B7 -100.62(19) . . . . ?
B10 B6 B11 B12 -37.09(18) . . . . ?
B10 B9 B12 B7 101.3(2) . . . . ?
B10 B9 B12 B8 138.77(18) . . . . ?
B10 B9 B12 B11 37.60(17) . . . . ?
B10 B11 B12 B7 -138.10(18) . . . . ?
B10 B11 B12 B8 -100.8(2) . . . . ?
B10 B11 B12 B9 -37.55(17) . . . . ?
B11 C2 B3 C1 -102.2(2) . . . . ?
B11 C2 B3 C10 152.0(2) . . . . ?
B11 C2 B3 B4 -66.6(2) . . . . ?
B11 C2 B3 B7 35.7(2) . . . . ?
B11 C2 B3 B8 -5.3(2) . . . . ?
B11 C2 B6 C1 138.86(18) . . . . ?
B11 C2 B6 B5 104.00(18) . . . . ?
B11 C2 B6 B10 41.29(16) . . . . ?
B11 C2 B7 B3 -144.12(18) . . . . ?
B11 C2 B7 B8 -102.5(2) . . . . ?
B11 C2 B7 B12 -40.17(17) . . . . ?
B11 B6 B10 B5 137.11(19) . . . . ?
B11 B6 B10 B9 99.9(2) . . . . ?
B11 B6 B10 B12 36.61(18) . . . . ?
B11 B7 B8 B3 -102.3(2) . . . . ?
B11 B7 B8 B4 -64.1(2) . . . . ?
B11 B7 B8 B9 -0.4(2) . . . . ?
B11 B7 B8 B12 37.19(18) . . . . ?
B11 B7 B12 B8 -138.2(2) . . . . ?
B11 B7 B12 B9 -100.8(2) . . . . ?
B11 B7 B12 B10 -37.52(17) . . . . ?
B11 B10 B12 B7 37.71(17) . . . . ?
B11 B10 B12 B8 101.01(19) . . . . ?
B11 B10 B12 B9 137.84(18) . . . . ?
B12 B7 B8 B3 -139.5(2) . . . . ?
B12 B7 B8 B4 -101.3(2) . . . . ?
B12 B7 B8 B9 -37.60(17) . . . . ?
B12 B7 B11 C2 133.50(19) . . . . ?
B12 B7 B11 B6 100.7(2) . . . . ?
B12 B7 B11 B10 37.71(18) . . . . ?
B12 B8 B9 B4 -139.74(18) . . . . ?
B12 B8 B9 B5 -100.71(19) . . . . ?
B12 B8 B9 B10 -37.12(17) . . . . ?
B12 B9 B10 B5 -137.63(19) . . . . ?
B12 B9 B10 B6 -100.4(2) . . . . ?
B12 B9 B10 B11 -37.34(18) . . . . ?
B12 B10 B11 C2 -98.31(19) . . . . ?
B12 B10 B11 B6 -138.82(19) . . . . ?
B12 B10 B11 B7 -37.48(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
