# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2417342'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu' 'Shanghai Institute of Organic Chemistry, CAS'
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H17 B10 N O'
_chemical_formula_sum            'C10 H17 B10 N O'
_chemical_formula_weight         275.35
_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'
O O 0.0389 0.0241 '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                   11.4856(5)
_cell_length_b                   19.5640(10)
_cell_length_c                   6.7815(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.718(2)
_cell_angle_gamma                90
_cell_volume                     1516.25(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.832
_cell_measurement_theta_min      3.898
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1709 before and 0.0964 after correction.
The Ratio of minimum to maximum transmission is 0.7912.
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    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            14666
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.036
_diffrn_reflns_theta_min         3.897
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_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                2469
_reflns_number_total             2849
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 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         0.295
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+1.1682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C6(H6), C8(H8)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
2.c Boron cage BH refined with riding coordinates:
 C2(H2), B6(H6A), B11(H11), B12(H12), B5(H5A), B7(H7), B3(H3), B8(H8A),
 B9(H9A), B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.38884(12) 0.34655(8) 0.5777(2) 0.0385(4) Uani 1 1 d . . . . .
N1 N 0.49431(15) 0.41369(9) 0.8087(3) 0.0375(5) Uani 1 1 d . . . . .
C3 C 0.49128(17) 0.37385(10) 0.6555(3) 0.0316(5) Uani 1 1 d . . . . .
C4 C 0.59475(17) 0.35624(10) 0.5552(3) 0.0318(5) Uani 1 1 d . . . . .
C9 C 0.58327(18) 0.32277(11) 0.3734(3) 0.0362(5) Uani 1 1 d . . . . .
H9 H 0.508793 0.310017 0.314894 0.043 Uiso 1 1 calc R U . . .
C5 C 0.70584(18) 0.37360(12) 0.6412(3) 0.0391(5) Uani 1 1 d . . . . .
H5 H 0.714707 0.395617 0.765012 0.047 Uiso 1 1 calc R U . . .
C1 C 0.37727(18) 0.41692(10) 0.8599(3) 0.0328(5) Uani 1 1 d . . . . .
C6 C 0.80315(19) 0.35848(12) 0.5448(4) 0.0435(6) Uani 1 1 d . . . . .
H6 H 0.877788 0.370585 0.604014 0.052 Uiso 1 1 calc R U . . .
C7 C 0.79278(19) 0.32566(11) 0.3617(4) 0.0404(5) Uani 1 1 d . . . . .
C8 C 0.6820(2) 0.30822(12) 0.2784(3) 0.0403(5) Uani 1 1 d . . . . .
H8 H 0.673299 0.286046 0.154848 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3067(2) 0.48419(12) 0.9298(4) 0.0447(6) Uani 1 1 d . . . . .
H2 H 0.352502 0.533103 0.967829 0.054 Uiso 1 1 calc R U . . .
C10 C 0.9002(2) 0.30907(15) 0.2600(5) 0.0599(8) Uani 1 1 d . . . . .
H10A H 0.954478 0.347148 0.274932 0.090 Uiso 1 1 calc R U . . .
H10B H 0.877872 0.300908 0.120242 0.090 Uiso 1 1 calc R U . . .
H10C H 0.937452 0.268483 0.319309 0.090 Uiso 1 1 calc R U . . .
B4 B 0.2983(2) 0.37037(13) 0.6939(4) 0.0350(5) Uani 1 1 d . . . . .
B6 B 0.3323(2) 0.41786(15) 1.0909(4) 0.0454(7) Uani 1 1 d . . . . .
H6A H 0.391603 0.421298 1.230134 0.054 Uiso 1 1 calc R U . . .
B11 B 0.1953(2) 0.45901(14) 1.0596(4) 0.0405(6) Uani 1 1 d . . . . .
H11 H 0.162433 0.489230 1.180933 0.049 Uiso 1 1 calc R U . . .
B12 B 0.1012(2) 0.41016(15) 0.8899(4) 0.0443(6) Uani 1 1 d . . . . .
H12 H 0.005363 0.407148 0.899018 0.053 Uiso 1 1 calc R U . . .
B5 B 0.3215(2) 0.34337(13) 0.9466(4) 0.0411(6) Uani 1 1 d . . . . .
H5A H 0.372122 0.296765 0.993220 0.049 Uiso 1 1 calc R U . . .
B7 B 0.1668(2) 0.48515(15) 0.8103(4) 0.0469(7) Uani 1 1 d . . . . .
H7 H 0.115431 0.532051 0.770082 0.056 Uiso 1 1 calc R U . . .
B3 B 0.2857(2) 0.46131(14) 0.6853(4) 0.0419(6) Uani 1 1 d . . . . .
H3 H 0.313480 0.493013 0.562537 0.050 Uiso 1 1 calc R U . . .
B8 B 0.1591(2) 0.41086(17) 0.6550(4) 0.0494(7) Uani 1 1 d . . . . .
H8A H 0.103520 0.408060 0.511649 0.059 Uiso 1 1 calc R U . . .
B9 B 0.1814(2) 0.33803(15) 0.8182(5) 0.0486(7) Uani 1 1 d . . . . .
H9A H 0.139369 0.288066 0.779535 0.058 Uiso 1 1 calc R U . . .
B10 B 0.2030(3) 0.36906(14) 1.0691(4) 0.0454(7) Uani 1 1 d . . . . .
H10 H 0.174382 0.339866 1.196055 0.054 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
O1 C3 1.351(2) . ?
O1 B4 1.443(3) . ?
N1 C3 1.296(3) . ?
N1 C1 1.423(3) . ?
C3 C4 1.468(3) . ?
C4 C9 1.391(3) . ?
C4 C5 1.391(3) . ?
C9 H9 0.9400 . ?
C9 C8 1.388(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.382(3) . ?
C1 C2 1.641(3) . ?
C1 B4 1.648(3) . ?
C1 B6 1.697(3) . ?
C1 B5 1.703(3) . ?
C1 B3 1.736(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.392(3) . ?
C7 C8 1.383(3) . ?
C7 C10 1.508(3) . ?
C8 H8 0.9400 . ?
C2 H2 1.1100 . ?
C2 B6 1.703(4) . ?
C2 B11 1.696(3) . ?
C2 B7 1.726(4) . ?
C2 B3 1.711(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
B4 B5 1.788(4) . ?
B4 B3 1.785(4) . ?
B4 B8 1.780(4) . ?
B4 B9 1.772(3) . ?
B6 H6A 1.1100 . ?
B6 B11 1.761(4) . ?
B6 B5 1.753(4) . ?
B6 B10 1.759(4) . ?
B11 H11 1.1100 . ?
B11 B12 1.777(4) . ?
B11 B7 1.765(4) . ?
B11 B10 1.763(4) . ?
B12 H12 1.1100 . ?
B12 B7 1.758(4) . ?
B12 B8 1.786(4) . ?
B12 B9 1.779(4) . ?
B12 B10 1.792(4) . ?
B5 H5A 1.1100 . ?
B5 B9 1.755(4) . ?
B5 B10 1.738(4) . ?
B7 H7 1.1100 . ?
B7 B3 1.742(3) . ?
B7 B8 1.792(4) . ?
B3 H3 1.1100 . ?
B3 B8 1.753(4) . ?
B8 H8A 1.1100 . ?
B8 B9 1.806(5) . ?
B9 H9A 1.1100 . ?
B9 B10 1.800(4) . ?
B10 H10 1.1100 . ?

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 O1 B4 107.83(16) . . ?
C3 N1 C1 105.76(17) . . ?
O1 C3 C4 116.12(17) . . ?
N1 C3 O1 120.22(18) . . ?
N1 C3 C4 123.66(18) . . ?
C9 C4 C3 120.78(19) . . ?
C9 C4 C5 119.26(19) . . ?
C5 C4 C3 119.95(19) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.9(2) . . ?
C8 C9 H9 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
N1 C1 C2 127.76(17) . . ?
N1 C1 B4 106.14(16) . . ?
N1 C1 B6 127.39(18) . . ?
N1 C1 B5 116.32(18) . . ?
N1 C1 B3 112.24(17) . . ?
C2 C1 B4 112.74(17) . . ?
C2 C1 B6 61.32(15) . . ?
C2 C1 B5 111.37(16) . . ?
C2 C1 B3 60.83(15) . . ?
B4 C1 B6 116.04(17) . . ?
B4 C1 B5 64.45(15) . . ?
B4 C1 B3 63.63(16) . . ?
B6 C1 B5 62.05(15) . . ?
B6 C1 B3 113.87(17) . . ?
B5 C1 B3 115.80(18) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C10 120.4(2) . . ?
C8 C7 C6 118.13(19) . . ?
C8 C7 C10 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C1 C2 H2 121.5 . . ?
C1 C2 B6 60.99(14) . . ?
C1 C2 B11 109.68(18) . . ?
C1 C2 B7 109.69(18) . . ?
C1 C2 B3 62.35(14) . . ?
B6 C2 H2 117.4 . . ?
B6 C2 B7 113.76(19) . . ?
B6 C2 B3 114.88(18) . . ?
B11 C2 H2 119.6 . . ?
B11 C2 B6 62.42(15) . . ?
B11 C2 B7 62.09(15) . . ?
B11 C2 B3 112.72(18) . . ?
B7 C2 H2 119.8 . . ?
B3 C2 H2 117.9 . . ?
B3 C2 B7 60.89(15) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 B4 C1 100.01(16) . . ?
O1 B4 B5 112.40(19) . . ?
O1 B4 B3 111.36(18) . . ?
O1 B4 B8 138.4(2) . . ?
O1 B4 B9 140.0(2) . . ?
C1 B4 B5 59.28(14) . . ?
C1 B4 B3 60.59(14) . . ?
C1 B4 B8 106.28(18) . . ?
C1 B4 B9 105.31(17) . . ?
B3 B4 B5 109.25(17) . . ?
B8 B4 B5 108.63(18) . . ?
B8 B4 B3 58.88(16) . . ?
B9 B4 B5 59.09(16) . . ?
B9 B4 B3 107.98(18) . . ?
B9 B4 B8 61.14(16) . . ?
C1 B6 C2 57.69(14) . . ?
C1 B6 H6A 124.7 . . ?
C1 B6 B11 104.12(19) . . ?
C1 B6 B5 59.14(14) . . ?
C1 B6 B10 104.39(19) . . ?
C2 B6 H6A 123.5 . . ?
C2 B6 B11 58.60(15) . . ?
C2 B6 B5 106.12(19) . . ?
C2 B6 B10 105.6(2) . . ?
B11 B6 H6A 122.7 . . ?
B5 B6 H6A 121.9 . . ?
B5 B6 B11 107.5(2) . . ?
B5 B6 B10 59.33(15) . . ?
B10 B6 H6A 123.0 . . ?
B10 B6 B11 60.10(16) . . ?
C2 B11 B6 58.98(15) . . ?
C2 B11 H11 124.1 . . ?
C2 B11 B12 105.18(18) . . ?
C2 B11 B7 59.79(15) . . ?
C2 B11 B10 105.75(17) . . ?
B6 B11 H11 121.4 . . ?
B6 B11 B12 108.11(19) . . ?
B6 B11 B7 109.05(18) . . ?
B6 B11 B10 59.89(16) . . ?
B12 B11 H11 122.4 . . ?
B7 B11 H11 120.7 . . ?
B7 B11 B12 59.53(16) . . ?
B10 B11 H11 121.6 . . ?
B10 B11 B12 60.80(16) . . ?
B10 B11 B7 109.2(2) . . ?
B11 B12 H12 122.3 . . ?
B11 B12 B8 108.45(18) . . ?
B11 B12 B9 107.76(19) . . ?
B11 B12 B10 59.20(16) . . ?
B7 B12 B11 59.88(16) . . ?
B7 B12 H12 121.3 . . ?
B7 B12 B8 60.73(17) . . ?
B7 B12 B9 109.18(18) . . ?
B7 B12 B10 108.16(19) . . ?
B8 B12 H12 120.6 . . ?
B8 B12 B10 109.42(18) . . ?
B9 B12 H12 121.1 . . ?
B9 B12 B8 60.89(17) . . ?
B9 B12 B10 60.56(16) . . ?
B10 B12 H12 121.5 . . ?
C1 B5 B4 56.27(13) . . ?
C1 B5 B6 58.81(14) . . ?
C1 B5 H5A 126.0 . . ?
C1 B5 B9 103.68(19) . . ?
C1 B5 B10 105.06(18) . . ?
B4 B5 H5A 122.7 . . ?
B6 B5 B4 106.55(18) . . ?
B6 B5 H5A 121.2 . . ?
B6 B5 B9 109.7(2) . . ?
B9 B5 B4 60.00(15) . . ?
B9 B5 H5A 121.4 . . ?
B10 B5 B4 108.88(19) . . ?
B10 B5 B6 60.52(16) . . ?
B10 B5 H5A 120.9 . . ?
B10 B5 B9 62.05(17) . . ?
C2 B7 B11 58.12(15) . . ?
C2 B7 B12 104.73(19) . . ?
C2 B7 H7 124.9 . . ?
C2 B7 B3 59.14(15) . . ?
C2 B7 B8 104.84(18) . . ?
B11 B7 H7 121.2 . . ?
B11 B7 B8 108.7(2) . . ?
B12 B7 B11 60.59(15) . . ?
B12 B7 H7 122.1 . . ?
B12 B7 B8 60.39(16) . . ?
B3 B7 B11 107.98(19) . . ?
B3 B7 B12 107.9(2) . . ?
B3 B7 H7 121.7 . . ?
B3 B7 B8 59.45(16) . . ?
B8 B7 H7 122.1 . . ?
C1 B3 B4 55.78(13) . . ?
C1 B3 B7 104.66(18) . . ?
C1 B3 H3 126.2 . . ?
C1 B3 B8 103.73(18) . . ?
C2 B3 C1 56.83(14) . . ?
C2 B3 B4 103.05(17) . . ?
C2 B3 B7 59.97(16) . . ?
C2 B3 H3 123.9 . . ?
C2 B3 B8 107.20(18) . . ?
B4 B3 H3 123.6 . . ?
B7 B3 B4 108.41(18) . . ?
B7 B3 H3 120.9 . . ?
B7 B3 B8 61.70(16) . . ?
B8 B3 B4 60.41(16) . . ?
B8 B3 H3 121.6 . . ?
B4 B8 B12 105.86(19) . . ?
B4 B8 B7 106.43(19) . . ?
B4 B8 H8A 122.5 . . ?
B4 B8 B9 59.19(15) . . ?
B12 B8 B7 58.88(15) . . ?
B12 B8 H8A 123.2 . . ?
B12 B8 B9 59.37(16) . . ?
B7 B8 H8A 123.0 . . ?
B7 B8 B9 106.50(19) . . ?
B3 B8 B4 60.70(15) . . ?
B3 B8 B12 106.16(19) . . ?
B3 B8 B7 58.85(16) . . ?
B3 B8 H8A 121.9 . . ?
B3 B8 B9 107.88(19) . . ?
B9 B8 H8A 122.1 . . ?
B4 B9 B12 106.52(19) . . ?
B4 B9 B8 59.67(15) . . ?
B4 B9 H9A 122.3 . . ?
B4 B9 B10 106.82(18) . . ?
B12 B9 B8 59.74(16) . . ?
B12 B9 H9A 122.6 . . ?
B12 B9 B10 60.06(16) . . ?
B5 B9 B4 60.91(14) . . ?
B5 B9 B12 106.95(19) . . ?
B5 B9 B8 108.91(19) . . ?
B5 B9 H9A 121.7 . . ?
B5 B9 B10 58.51(16) . . ?
B8 B9 H9A 121.2 . . ?
B10 B9 B8 108.1(2) . . ?
B10 B9 H9A 122.4 . . ?
B6 B10 B11 60.01(15) . . ?
B6 B10 B12 107.58(19) . . ?
B6 B10 B9 107.34(18) . . ?
B6 B10 H10 121.8 . . ?
B11 B10 B12 60.00(15) . . ?
B11 B10 B9 107.5(2) . . ?
B11 B10 H10 121.6 . . ?
B12 B10 B9 59.38(16) . . ?
B12 B10 H10 122.2 . . ?
B5 B10 B6 60.16(15) . . ?
B5 B10 B11 108.06(18) . . ?
B5 B10 B12 107.15(19) . . ?
B5 B10 B9 59.44(16) . . ?
B5 B10 H10 121.9 . . ?
B9 B10 H10 122.4 . . ?

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
O1 C3 C4 C9 10.0(3) . . . . ?
O1 C3 C4 C5 -170.55(19) . . . . ?
O1 B4 B5 C1 88.50(18) . . . . ?
O1 B4 B5 B6 120.5(2) . . . . ?
O1 B4 B5 B9 -136.0(2) . . . . ?
O1 B4 B5 B10 -175.66(18) . . . . ?
O1 B4 B3 C1 -89.64(18) . . . . ?
O1 B4 B3 C2 -122.83(18) . . . . ?
O1 B4 B3 B7 174.84(19) . . . . ?
O1 B4 B3 B8 134.6(2) . . . . ?
O1 B4 B8 B12 172.3(3) . . . . ?
O1 B4 B8 B7 -126.1(3) . . . . ?
O1 B4 B8 B3 -87.7(3) . . . . ?
O1 B4 B8 B9 134.2(3) . . . . ?
O1 B4 B9 B12 -170.7(3) . . . . ?
O1 B4 B9 B5 88.7(3) . . . . ?
O1 B4 B9 B8 -132.2(3) . . . . ?
O1 B4 B9 B10 126.3(3) . . . . ?
N1 C3 C4 C9 -169.2(2) . . . . ?
N1 C3 C4 C5 10.2(3) . . . . ?
N1 C1 C2 B6 -116.9(2) . . . . ?
N1 C1 C2 B11 -157.3(2) . . . . ?
N1 C1 C2 B7 136.2(2) . . . . ?
N1 C1 C2 B3 96.7(2) . . . . ?
N1 C1 B4 O1 1.7(2) . . . . ?
N1 C1 B4 B5 111.92(19) . . . . ?
N1 C1 B4 B3 -107.24(18) . . . . ?
N1 C1 B4 B8 -145.74(18) . . . . ?
N1 C1 B4 B9 150.46(19) . . . . ?
N1 C1 B6 C2 117.4(2) . . . . ?
N1 C1 B6 B11 154.8(2) . . . . ?
N1 C1 B6 B5 -103.1(2) . . . . ?
N1 C1 B6 B10 -143.0(2) . . . . ?
N1 C1 B5 B4 -96.15(19) . . . . ?
N1 C1 B5 B6 120.3(2) . . . . ?
N1 C1 B5 B9 -134.78(19) . . . . ?
N1 C1 B5 B10 160.95(19) . . . . ?
N1 C1 B3 C2 -121.96(19) . . . . ?
N1 C1 B3 B4 97.61(18) . . . . ?
N1 C1 B3 B7 -159.87(19) . . . . ?
N1 C1 B3 B8 136.28(18) . . . . ?
C3 O1 B4 C1 -1.1(2) . . . . ?
C3 O1 B4 B5 -61.9(2) . . . . ?
C3 O1 B4 B3 61.1(2) . . . . ?
C3 O1 B4 B8 127.8(3) . . . . ?
C3 O1 B4 B9 -129.9(3) . . . . ?
C3 N1 C1 C2 -138.9(2) . . . . ?
C3 N1 C1 B4 -1.7(2) . . . . ?
C3 N1 C1 B6 141.0(2) . . . . ?
C3 N1 C1 B5 67.3(2) . . . . ?
C3 N1 C1 B3 -69.3(2) . . . . ?
C3 C4 C9 C8 178.3(2) . . . . ?
C3 C4 C5 C6 -178.5(2) . . . . ?
C4 C9 C8 C7 0.7(3) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C9 C4 C5 C6 1.0(3) . . . . ?
C5 C4 C9 C8 -1.2(3) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C5 C6 C7 C10 -179.4(2) . . . . ?
C1 N1 C3 O1 1.2(3) . . . . ?
C1 N1 C3 C4 -179.62(19) . . . . ?
C1 C2 B6 B11 -136.40(19) . . . . ?
C1 C2 B6 B5 -35.46(16) . . . . ?
C1 C2 B6 B10 -97.39(19) . . . . ?
C1 C2 B11 B6 39.83(18) . . . . ?
C1 C2 B11 B12 -62.4(2) . . . . ?
C1 C2 B11 B7 -102.4(2) . . . . ?
C1 C2 B11 B10 0.9(3) . . . . ?
C1 C2 B7 B11 102.4(2) . . . . ?
C1 C2 B7 B12 62.0(2) . . . . ?
C1 C2 B7 B3 -40.23(17) . . . . ?
C1 C2 B7 B8 -0.7(2) . . . . ?
C1 C2 B3 B4 32.73(14) . . . . ?
C1 C2 B3 B7 136.64(18) . . . . ?
C1 C2 B3 B8 95.42(19) . . . . ?
C1 B4 B5 B6 32.02(16) . . . . ?
C1 B4 B5 B9 135.55(19) . . . . ?
C1 B4 B5 B10 95.85(19) . . . . ?
C1 B4 B3 C2 -33.18(15) . . . . ?
C1 B4 B3 B7 -95.5(2) . . . . ?
C1 B4 B3 B8 -135.74(18) . . . . ?
C1 B4 B8 B12 -60.6(2) . . . . ?
C1 B4 B8 B7 0.9(2) . . . . ?
C1 B4 B8 B3 39.30(17) . . . . ?
C1 B4 B8 B9 -98.81(19) . . . . ?
C1 B4 B9 B12 61.9(2) . . . . ?
C1 B4 B9 B5 -38.62(17) . . . . ?
C1 B4 B9 B8 100.4(2) . . . . ?
C1 B4 B9 B10 -1.1(3) . . . . ?
C1 B6 B11 C2 -36.95(16) . . . . ?
C1 B6 B11 B12 60.2(2) . . . . ?
C1 B6 B11 B7 -2.9(3) . . . . ?
C1 B6 B11 B10 98.7(2) . . . . ?
C1 B6 B5 B4 -31.02(16) . . . . ?
C1 B6 B5 B9 -94.4(2) . . . . ?
C1 B6 B5 B10 -133.7(2) . . . . ?
C1 B6 B10 B11 -98.2(2) . . . . ?
C1 B6 B10 B12 -60.2(2) . . . . ?
C1 B6 B10 B5 39.83(17) . . . . ?
C1 B6 B10 B9 2.3(3) . . . . ?
C1 B5 B9 B4 36.83(16) . . . . ?
C1 B5 B9 B12 -63.0(2) . . . . ?
C1 B5 B9 B8 0.1(2) . . . . ?
C1 B5 B9 B10 -99.99(19) . . . . ?
C1 B5 B10 B6 -39.81(18) . . . . ?
C1 B5 B10 B11 -2.3(3) . . . . ?
C1 B5 B10 B12 61.0(2) . . . . ?
C1 B5 B10 B9 97.7(2) . . . . ?
C1 B3 B8 B4 -36.45(15) . . . . ?
C1 B3 B8 B12 63.0(2) . . . . ?
C1 B3 B8 B7 99.46(19) . . . . ?
C1 B3 B8 B9 0.6(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C2 C1 B4 O1 146.06(18) . . . . ?
C2 C1 B4 B5 -103.75(19) . . . . ?
C2 C1 B4 B3 37.09(17) . . . . ?
C2 C1 B4 B8 -1.4(2) . . . . ?
C2 C1 B4 B9 -65.2(2) . . . . ?
C2 C1 B6 B11 37.37(17) . . . . ?
C2 C1 B6 B5 139.5(2) . . . . ?
C2 C1 B6 B10 99.6(2) . . . . ?
C2 C1 B5 B4 105.84(19) . . . . ?
C2 C1 B5 B6 -37.71(19) . . . . ?
C2 C1 B5 B9 67.2(2) . . . . ?
C2 C1 B5 B10 2.9(2) . . . . ?
C2 C1 B3 B4 -140.43(17) . . . . ?
C2 C1 B3 B7 -37.91(17) . . . . ?
C2 C1 B3 B8 -101.77(19) . . . . ?
C2 B6 B11 B12 97.2(2) . . . . ?
C2 B6 B11 B7 34.02(19) . . . . ?
C2 B6 B11 B10 135.6(2) . . . . ?
C2 B6 B5 C1 34.84(16) . . . . ?
C2 B6 B5 B4 3.8(2) . . . . ?
C2 B6 B5 B9 -59.6(2) . . . . ?
C2 B6 B5 B10 -98.9(2) . . . . ?
C2 B6 B10 B11 -38.29(17) . . . . ?
C2 B6 B10 B12 -0.3(2) . . . . ?
C2 B6 B10 B5 99.75(19) . . . . ?
C2 B6 B10 B9 62.2(2) . . . . ?
C2 B11 B12 B7 -40.12(17) . . . . ?
C2 B11 B12 B8 -2.3(3) . . . . ?
C2 B11 B12 B9 62.2(2) . . . . ?
C2 B11 B12 B10 99.82(19) . . . . ?
C2 B11 B7 B12 133.97(19) . . . . ?
C2 B11 B7 B3 33.19(18) . . . . ?
C2 B11 B7 B8 96.17(19) . . . . ?
C2 B11 B10 B6 38.51(18) . . . . ?
C2 B11 B10 B12 -98.9(2) . . . . ?
C2 B11 B10 B5 0.9(3) . . . . ?
C2 B11 B10 B9 -61.8(2) . . . . ?
C2 B7 B3 C1 36.44(16) . . . . ?
C2 B7 B3 B4 94.7(2) . . . . ?
C2 B7 B3 B8 134.4(2) . . . . ?
C2 B7 B8 B4 -0.2(2) . . . . ?
C2 B7 B8 B12 98.7(2) . . . . ?
C2 B7 B8 B3 -39.42(18) . . . . ?
C2 B7 B8 B9 61.8(2) . . . . ?
C2 B3 B8 B4 -95.51(19) . . . . ?
C2 B3 B8 B12 3.9(3) . . . . ?
C2 B3 B8 B7 40.39(18) . . . . ?
C2 B3 B8 B9 -58.5(2) . . . . ?
C10 C7 C8 C9 179.2(2) . . . . ?
B4 O1 C3 N1 0.1(3) . . . . ?
B4 O1 C3 C4 -179.19(18) . . . . ?
B4 C1 C2 B6 108.3(2) . . . . ?
B4 C1 C2 B11 67.8(2) . . . . ?
B4 C1 C2 B7 1.3(2) . . . . ?
B4 C1 C2 B3 -38.23(18) . . . . ?
B4 C1 B6 C2 -102.9(2) . . . . ?
B4 C1 B6 B11 -65.5(2) . . . . ?
B4 C1 B6 B5 36.6(2) . . . . ?
B4 C1 B6 B10 -3.3(3) . . . . ?
B4 C1 B5 B6 -143.56(19) . . . . ?
B4 C1 B5 B9 -38.63(17) . . . . ?
B4 C1 B5 B10 -102.9(2) . . . . ?
B4 C1 B3 C2 140.43(17) . . . . ?
B4 C1 B3 B7 102.5(2) . . . . ?
B4 C1 B3 B8 38.67(17) . . . . ?
B4 B5 B9 B12 -99.8(2) . . . . ?
B4 B5 B9 B8 -36.73(18) . . . . ?
B4 B5 B9 B10 -136.8(2) . . . . ?
B4 B5 B10 B6 -98.8(2) . . . . ?
B4 B5 B10 B11 -61.2(2) . . . . ?
B4 B5 B10 B12 2.0(2) . . . . ?
B4 B5 B10 B9 38.78(18) . . . . ?
B4 B3 B8 B12 99.4(2) . . . . ?
B4 B3 B8 B7 135.90(19) . . . . ?
B4 B3 B8 B9 37.06(17) . . . . ?
B4 B8 B9 B12 136.29(19) . . . . ?
B4 B8 B9 B5 37.26(18) . . . . ?
B4 B8 B9 B10 99.3(2) . . . . ?
B4 B9 B10 B6 -0.8(3) . . . . ?
B4 B9 B10 B11 62.4(2) . . . . ?
B4 B9 B10 B12 99.7(2) . . . . ?
B4 B9 B10 B5 -38.65(18) . . . . ?
B6 C1 C2 B11 -40.49(19) . . . . ?
B6 C1 C2 B7 -106.9(2) . . . . ?
B6 C1 C2 B3 -146.48(19) . . . . ?
B6 C1 B4 O1 -145.93(19) . . . . ?
B6 C1 B4 B5 -35.74(19) . . . . ?
B6 C1 B4 B3 105.1(2) . . . . ?
B6 C1 B4 B8 66.6(2) . . . . ?
B6 C1 B4 B9 2.8(3) . . . . ?
B6 C1 B5 B4 143.56(19) . . . . ?
B6 C1 B5 B9 104.9(2) . . . . ?
B6 C1 B5 B10 40.65(19) . . . . ?
B6 C1 B3 C2 31.99(18) . . . . ?
B6 C1 B3 B4 -108.4(2) . . . . ?
B6 C1 B3 B7 -5.9(3) . . . . ?
B6 C1 B3 B8 -69.8(2) . . . . ?
B6 C2 B11 B12 -102.3(2) . . . . ?
B6 C2 B11 B7 -142.3(2) . . . . ?
B6 C2 B11 B10 -38.94(19) . . . . ?
B6 C2 B7 B11 36.34(19) . . . . ?
B6 C2 B7 B12 -4.1(3) . . . . ?
B6 C2 B7 B3 -106.3(2) . . . . ?
B6 C2 B7 B8 -66.8(2) . . . . ?
B6 C2 B3 C1 -32.16(18) . . . . ?
B6 C2 B3 B4 0.6(2) . . . . ?
B6 C2 B3 B7 104.5(2) . . . . ?
B6 C2 B3 B8 63.3(2) . . . . ?
B6 B11 B12 B7 -101.9(2) . . . . ?
B6 B11 B12 B8 -64.0(2) . . . . ?
B6 B11 B12 B9 0.4(3) . . . . ?
B6 B11 B12 B10 38.05(18) . . . . ?
B6 B11 B7 C2 -33.70(18) . . . . ?
B6 B11 B7 B12 100.3(2) . . . . ?
B6 B11 B7 B3 -0.5(3) . . . . ?
B6 B11 B7 B8 62.5(2) . . . . ?
B6 B11 B10 B12 -137.37(19) . . . . ?
B6 B11 B10 B5 -37.58(19) . . . . ?
B6 B11 B10 B9 -100.3(2) . . . . ?
B6 B5 B9 B4 98.2(2) . . . . ?
B6 B5 B9 B12 -1.6(3) . . . . ?
B6 B5 B9 B8 61.5(2) . . . . ?
B6 B5 B9 B10 -38.61(19) . . . . ?
B6 B5 B10 B11 37.52(19) . . . . ?
B6 B5 B10 B12 100.8(2) . . . . ?
B6 B5 B10 B9 137.5(2) . . . . ?
B11 C2 B6 C1 136.40(19) . . . . ?
B11 C2 B6 B5 100.9(2) . . . . ?
B11 C2 B6 B10 39.01(17) . . . . ?
B11 C2 B7 B12 -40.41(17) . . . . ?
B11 C2 B7 B3 -142.7(2) . . . . ?
B11 C2 B7 B8 -103.1(2) . . . . ?
B11 C2 B3 C1 -101.1(2) . . . . ?
B11 C2 B3 B4 -68.4(2) . . . . ?
B11 C2 B3 B7 35.52(19) . . . . ?
B11 C2 B3 B8 -5.7(3) . . . . ?
B11 B6 B5 C1 96.3(2) . . . . ?
B11 B6 B5 B4 65.3(2) . . . . ?
B11 B6 B5 B9 1.9(3) . . . . ?
B11 B6 B5 B10 -37.42(18) . . . . ?
B11 B6 B10 B12 37.97(17) . . . . ?
B11 B6 B10 B5 138.0(2) . . . . ?
B11 B6 B10 B9 100.5(2) . . . . ?
B11 B12 B7 C2 39.19(17) . . . . ?
B11 B12 B7 B3 101.0(2) . . . . ?
B11 B12 B7 B8 138.12(19) . . . . ?
B11 B12 B8 B4 62.4(3) . . . . ?
B11 B12 B8 B7 -37.50(18) . . . . ?
B11 B12 B8 B3 -1.0(3) . . . . ?
B11 B12 B8 B9 100.5(2) . . . . ?
B11 B12 B9 B4 -63.2(2) . . . . ?
B11 B12 B9 B5 0.7(3) . . . . ?
B11 B12 B9 B8 -101.7(2) . . . . ?
B11 B12 B9 B10 37.04(18) . . . . ?
B11 B12 B10 B6 -37.97(17) . . . . ?
B11 B12 B10 B5 -101.3(2) . . . . ?
B11 B12 B10 B9 -138.10(19) . . . . ?
B11 B7 B3 C1 3.7(3) . . . . ?
B11 B7 B3 C2 -32.78(18) . . . . ?
B11 B7 B3 B4 62.0(3) . . . . ?
B11 B7 B3 B8 101.6(2) . . . . ?
B11 B7 B8 B4 -61.0(2) . . . . ?
B11 B7 B8 B12 37.89(18) . . . . ?
B11 B7 B8 B3 -100.3(2) . . . . ?
B11 B7 B8 B9 1.0(2) . . . . ?
B12 B11 B7 C2 -133.97(19) . . . . ?
B12 B11 B7 B3 -100.8(2) . . . . ?
B12 B11 B7 B8 -37.80(18) . . . . ?
B12 B11 B10 B6 137.37(19) . . . . ?
B12 B11 B10 B5 99.8(2) . . . . ?
B12 B11 B10 B9 37.05(17) . . . . ?
B12 B7 B3 C1 -60.4(2) . . . . ?
B12 B7 B3 C2 -96.8(2) . . . . ?
B12 B7 B3 B4 -2.1(3) . . . . ?
B12 B7 B3 B8 37.5(2) . . . . ?
B12 B7 B8 B4 -98.9(2) . . . . ?
B12 B7 B8 B3 -138.2(2) . . . . ?
B12 B7 B8 B9 -36.90(18) . . . . ?
B12 B8 B9 B4 -136.29(19) . . . . ?
B12 B8 B9 B5 -99.0(2) . . . . ?
B12 B8 B9 B10 -37.00(18) . . . . ?
B12 B9 B10 B6 -100.5(2) . . . . ?
B12 B9 B10 B11 -37.32(17) . . . . ?
B12 B9 B10 B5 -138.4(2) . . . . ?
B5 C1 C2 B6 38.02(19) . . . . ?
B5 C1 C2 B11 -2.5(3) . . . . ?
B5 C1 C2 B7 -68.9(2) . . . . ?
B5 C1 C2 B3 -108.47(19) . . . . ?
B5 C1 B4 O1 -110.19(19) . . . . ?
B5 C1 B4 B3 140.83(17) . . . . ?
B5 C1 B4 B8 102.34(19) . . . . ?
B5 C1 B4 B9 38.53(18) . . . . ?
B5 C1 B6 C2 -139.5(2) . . . . ?
B5 C1 B6 B11 -102.1(2) . . . . ?
B5 C1 B6 B10 -39.92(18) . . . . ?
B5 C1 B3 C2 101.17(19) . . . . ?
B5 C1 B3 B4 -39.26(17) . . . . ?
B5 C1 B3 B7 63.3(2) . . . . ?
B5 C1 B3 B8 -0.6(2) . . . . ?
B5 B4 B3 C1 35.11(16) . . . . ?
B5 B4 B3 C2 1.9(2) . . . . ?
B5 B4 B3 B7 -60.4(2) . . . . ?
B5 B4 B3 B8 -100.6(2) . . . . ?
B5 B4 B8 B12 1.8(3) . . . . ?
B5 B4 B8 B7 63.3(2) . . . . ?
B5 B4 B8 B3 101.71(19) . . . . ?
B5 B4 B8 B9 -36.40(18) . . . . ?
B5 B4 B9 B12 100.5(2) . . . . ?
B5 B4 B9 B8 139.0(2) . . . . ?
B5 B4 B9 B10 37.56(18) . . . . ?
B5 B6 B11 C2 -98.6(2) . . . . ?
B5 B6 B11 B12 -1.4(2) . . . . ?
B5 B6 B11 B7 -64.5(2) . . . . ?
B5 B6 B11 B10 37.07(18) . . . . ?
B5 B6 B10 B11 -138.0(2) . . . . ?
B5 B6 B10 B12 -100.1(2) . . . . ?
B5 B6 B10 B9 -37.51(19) . . . . ?
B5 B9 B10 B6 37.83(19) . . . . ?
B5 B9 B10 B11 101.0(2) . . . . ?
B5 B9 B10 B12 138.4(2) . . . . ?
B7 C2 B6 C1 100.2(2) . . . . ?
B7 C2 B6 B11 -36.21(19) . . . . ?
B7 C2 B6 B5 64.7(2) . . . . ?
B7 C2 B6 B10 2.8(2) . . . . ?
B7 C2 B11 B6 142.3(2) . . . . ?
B7 C2 B11 B12 39.99(18) . . . . ?
B7 C2 B11 B10 103.3(2) . . . . ?
B7 C2 B3 C1 -136.64(18) . . . . ?
B7 C2 B3 B4 -103.91(19) . . . . ?
B7 C2 B3 B8 -41.22(19) . . . . ?
B7 B11 B12 B8 37.87(19) . . . . ?
B7 B11 B12 B9 102.3(2) . . . . ?
B7 B11 B12 B10 139.94(19) . . . . ?
B7 B11 B10 B6 101.4(2) . . . . ?
B7 B11 B10 B12 -35.96(17) . . . . ?
B7 B11 B10 B5 63.8(2) . . . . ?
B7 B11 B10 B9 1.1(2) . . . . ?
B7 B12 B8 B4 99.9(2) . . . . ?
B7 B12 B8 B3 36.47(19) . . . . ?
B7 B12 B8 B9 138.0(2) . . . . ?
B7 B12 B9 B4 0.3(3) . . . . ?
B7 B12 B9 B5 64.2(3) . . . . ?
B7 B12 B9 B8 -38.2(2) . . . . ?
B7 B12 B9 B10 100.5(2) . . . . ?
B7 B12 B10 B6 -2.1(2) . . . . ?
B7 B12 B10 B11 35.86(17) . . . . ?
B7 B12 B10 B5 -65.5(2) . . . . ?
B7 B12 B10 B9 -102.2(2) . . . . ?
B7 B3 B8 B4 -135.90(19) . . . . ?
B7 B3 B8 B12 -36.49(19) . . . . ?
B7 B3 B8 B9 -98.8(2) . . . . ?
B7 B8 B9 B4 -99.60(19) . . . . ?
B7 B8 B9 B12 36.69(17) . . . . ?
B7 B8 B9 B5 -62.3(2) . . . . ?
B7 B8 B9 B10 -0.3(2) . . . . ?
B3 C1 C2 B6 146.48(19) . . . . ?
B3 C1 C2 B11 106.0(2) . . . . ?
B3 C1 C2 B7 39.58(17) . . . . ?
B3 C1 B4 O1 108.97(18) . . . . ?
B3 C1 B4 B5 -140.83(17) . . . . ?
B3 C1 B4 B8 -38.50(17) . . . . ?
B3 C1 B4 B9 -102.30(19) . . . . ?
B3 C1 B6 C2 -31.82(18) . . . . ?
B3 C1 B6 B11 5.6(2) . . . . ?
B3 C1 B6 B5 107.7(2) . . . . ?
B3 C1 B6 B10 67.8(2) . . . . ?
B3 C1 B5 B4 38.94(17) . . . . ?
B3 C1 B5 B6 -104.6(2) . . . . ?
B3 C1 B5 B9 0.3(2) . . . . ?
B3 C1 B5 B10 -64.0(2) . . . . ?
B3 C2 B6 C1 32.62(18) . . . . ?
B3 C2 B6 B11 -103.8(2) . . . . ?
B3 C2 B6 B5 -2.8(3) . . . . ?
B3 C2 B6 B10 -64.8(2) . . . . ?
B3 C2 B11 B6 107.2(2) . . . . ?
B3 C2 B11 B12 4.9(3) . . . . ?
B3 C2 B11 B7 -35.06(19) . . . . ?
B3 C2 B11 B10 68.3(2) . . . . ?
B3 C2 B7 B11 142.7(2) . . . . ?
B3 C2 B7 B12 102.3(2) . . . . ?
B3 C2 B7 B8 39.57(18) . . . . ?
B3 B4 B5 C1 -35.65(16) . . . . ?
B3 B4 B5 B6 -3.6(2) . . . . ?
B3 B4 B5 B9 99.90(19) . . . . ?
B3 B4 B5 B10 60.2(2) . . . . ?
B3 B4 B8 B12 -99.9(2) . . . . ?
B3 B4 B8 B7 -38.38(18) . . . . ?
B3 B4 B8 B9 -138.1(2) . . . . ?
B3 B4 B9 B12 -1.6(3) . . . . ?
B3 B4 B9 B5 -102.11(19) . . . . ?
B3 B4 B9 B8 36.94(19) . . . . ?
B3 B4 B9 B10 -64.6(2) . . . . ?
B3 B7 B8 B4 39.25(17) . . . . ?
B3 B7 B8 B12 138.2(2) . . . . ?
B3 B7 B8 B9 101.2(2) . . . . ?
B3 B8 B9 B4 -37.72(17) . . . . ?
B3 B8 B9 B12 98.6(2) . . . . ?
B3 B8 B9 B5 -0.5(3) . . . . ?
B3 B8 B9 B10 61.6(2) . . . . ?
B8 B4 B5 C1 -98.3(2) . . . . ?
B8 B4 B5 B6 -66.3(2) . . . . ?
B8 B4 B5 B9 37.28(19) . . . . ?
B8 B4 B5 B10 -2.4(3) . . . . ?
B8 B4 B3 C1 135.74(18) . . . . ?
B8 B4 B3 C2 102.55(19) . . . . ?
B8 B4 B3 B7 40.22(19) . . . . ?
B8 B4 B9 B12 -38.51(19) . . . . ?
B8 B4 B9 B5 -139.0(2) . . . . ?
B8 B4 B9 B10 -101.5(2) . . . . ?
B8 B12 B7 C2 -98.93(19) . . . . ?
B8 B12 B7 B11 -138.12(19) . . . . ?
B8 B12 B7 B3 -37.13(19) . . . . ?
B8 B12 B9 B4 38.47(18) . . . . ?
B8 B12 B9 B5 102.4(2) . . . . ?
B8 B12 B9 B10 138.70(19) . . . . ?
B8 B12 B10 B6 62.4(2) . . . . ?
B8 B12 B10 B11 100.4(2) . . . . ?
B8 B12 B10 B5 -0.9(3) . . . . ?
B8 B12 B10 B9 -37.70(19) . . . . ?
B8 B7 B3 C1 -97.9(2) . . . . ?
B8 B7 B3 C2 -134.4(2) . . . . ?
B8 B7 B3 B4 -39.63(19) . . . . ?
B8 B9 B10 B6 -63.7(2) . . . . ?
B8 B9 B10 B11 -0.5(2) . . . . ?
B8 B9 B10 B12 36.86(18) . . . . ?
B8 B9 B10 B5 -101.5(2) . . . . ?
B9 B4 B5 C1 -135.55(19) . . . . ?
B9 B4 B5 B6 -103.5(2) . . . . ?
B9 B4 B5 B10 -39.70(19) . . . . ?
B9 B4 B3 C1 97.80(19) . . . . ?
B9 B4 B3 C2 64.6(2) . . . . ?
B9 B4 B3 B7 2.3(3) . . . . ?
B9 B4 B3 B8 -37.93(19) . . . . ?
B9 B4 B8 B12 38.18(18) . . . . ?
B9 B4 B8 B7 99.7(2) . . . . ?
B9 B4 B8 B3 138.1(2) . . . . ?
B9 B12 B7 C2 -60.7(2) . . . . ?
B9 B12 B7 B11 -99.9(2) . . . . ?
B9 B12 B7 B3 1.1(3) . . . . ?
B9 B12 B7 B8 38.24(19) . . . . ?
B9 B12 B8 B4 -38.10(18) . . . . ?
B9 B12 B8 B7 -138.0(2) . . . . ?
B9 B12 B8 B3 -101.5(2) . . . . ?
B9 B12 B10 B6 100.13(19) . . . . ?
B9 B12 B10 B11 138.10(19) . . . . ?
B9 B12 B10 B5 36.78(18) . . . . ?
B9 B5 B10 B6 -137.5(2) . . . . ?
B9 B5 B10 B11 -100.0(2) . . . . ?
B9 B5 B10 B12 -36.75(19) . . . . ?
B10 B6 B11 C2 -135.6(2) . . . . ?
B10 B6 B11 B12 -38.46(18) . . . . ?
B10 B6 B11 B7 -101.6(2) . . . . ?
B10 B6 B5 C1 133.7(2) . . . . ?
B10 B6 B5 B4 102.7(2) . . . . ?
B10 B6 B5 B9 39.29(19) . . . . ?
B10 B11 B12 B7 -139.94(19) . . . . ?
B10 B11 B12 B8 -102.1(2) . . . . ?
B10 B11 B12 B9 -37.64(18) . . . . ?
B10 B11 B7 C2 -97.48(19) . . . . ?
B10 B11 B7 B12 36.49(18) . . . . ?
B10 B11 B7 B3 -64.3(2) . . . . ?
B10 B11 B7 B8 -1.3(2) . . . . ?
B10 B12 B7 C2 3.6(2) . . . . ?
B10 B12 B7 B11 -35.57(17) . . . . ?
B10 B12 B7 B3 65.4(2) . . . . ?
B10 B12 B7 B8 102.5(2) . . . . ?
B10 B12 B8 B4 -0.5(3) . . . . ?
B10 B12 B8 B7 -100.4(2) . . . . ?
B10 B12 B8 B3 -64.0(3) . . . . ?
B10 B12 B8 B9 37.55(19) . . . . ?
B10 B12 B9 B4 -100.2(2) . . . . ?
B10 B12 B9 B5 -36.31(18) . . . . ?
B10 B12 B9 B8 -138.70(19) . . . . ?
B10 B5 B9 B4 136.8(2) . . . . ?
B10 B5 B9 B12 37.00(18) . . . . ?
B10 B5 B9 B8 100.1(2) . . . . ?

_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_2m
_database_code_depnum_ccdc_archive 'CCDC 2417343'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu' 'Shanghai Institute of Organic Chemistry, CAS'
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H13 B10 N O2'
_chemical_formula_sum            'C7 H14 B10 N O2'
_chemical_formula_weight         252.29
_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'
O O 0.0389 0.0241 '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                   6.7590(2)
_cell_length_b                   20.9675(6)
_cell_length_c                   9.2775(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.688(2)
_cell_angle_gamma                90
_cell_volume                     1299.71(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9240
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.968
_cell_measurement_theta_min      4.580
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1543 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.8340.
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    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13494
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.967
_diffrn_reflns_theta_min         4.578
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_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                2209
_reflns_number_total             2458
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 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         0.291
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+0.5766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1247
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
2.b Boron cage BH refined with riding coordinates:
 C2(H2), B3(H3), B5(H5A), B6(H6A), B7(H7A), B8(H8), B9(H9), 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
O1 O -0.19126(14) -0.46410(4) -0.83393(10) 0.0268(3) Uani 1 1 d . . . . .
O2 O -0.18517(16) -0.62297(5) -0.68896(12) 0.0338(3) Uani 1 1 d . . . . .
N1 N -0.37519(19) -0.50566(6) -0.66516(13) 0.0294(3) Uani 1 1 d . . . . .
C1 C -0.4438(2) -0.44171(7) -0.68686(15) 0.0251(3) Uani 1 1 d . . . . .
C2 C -0.4883(2) -0.38985(7) -0.56315(16) 0.0316(4) Uani 1 1 d . . . . .
H2 H -0.493905 -0.404626 -0.448959 0.038 Uiso 1 1 calc R U . . .
C3 C -0.2402(2) -0.51284(6) -0.74913(15) 0.0250(3) Uani 1 1 d . . . . .
C4 C -0.1293(2) -0.57090(6) -0.76108(15) 0.0264(3) Uani 1 1 d . . . . .
C5 C 0.0285(2) -0.58491(7) -0.82908(17) 0.0353(4) Uani 1 1 d . . . . .
H5 H 0.094284 -0.557203 -0.885856 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0747(3) -0.64982(8) -0.79755(18) 0.0379(4) Uani 1 1 d . . . . .
H6 H 0.177899 -0.673675 -0.828991 0.045 Uiso 1 1 calc R U . . .
C7 C -0.0574(2) -0.67050(7) -0.71427(18) 0.0360(4) Uani 1 1 d . . . . .
H7 H -0.061437 -0.712268 -0.678040 0.043 Uiso 1 1 calc R U . . .
B3 B -0.2594(3) -0.38705(8) -0.61874(18) 0.0290(4) Uani 1 1 d . . . . .
H3 H -0.116799 -0.398207 -0.547075 0.035 Uiso 1 1 calc R U . . .
B4 B -0.3115(2) -0.41018(7) -0.80544(17) 0.0245(3) Uani 1 1 d . . . . .
B5 B -0.5749(3) -0.42380(9) -0.85319(19) 0.0311(4) Uani 1 1 d . . . . .
H5A H -0.637640 -0.458895 -0.937444 0.037 Uiso 1 1 calc R U . . .
B6 B -0.6828(3) -0.41396(8) -0.6935(2) 0.0338(4) Uani 1 1 d . . . . .
H6A H -0.812182 -0.442839 -0.670786 0.041 Uiso 1 1 calc R U . . .
B7 B -0.6479(3) -0.33281(8) -0.64053(19) 0.0303(4) Uani 1 1 d . . . . .
H7A H -0.758314 -0.307842 -0.583350 0.036 Uiso 1 1 calc R U . . .
B8 B -0.3883(3) -0.31660(8) -0.5964(2) 0.0323(4) Uani 1 1 d . . . . .
H8 H -0.330873 -0.281090 -0.511568 0.039 Uiso 1 1 calc R U . . .
B9 B -0.2737(3) -0.32872(8) -0.7565(2) 0.0328(4) Uani 1 1 d . . . . .
H9 H -0.140346 -0.301587 -0.778224 0.039 Uiso 1 1 calc R U . . .
B10 B -0.4693(3) -0.35154(9) -0.90180(19) 0.0338(4) Uani 1 1 d . . . . .
H10 H -0.461924 -0.339095 -1.017166 0.041 Uiso 1 1 calc R U . . .
B11 B -0.7006(3) -0.35299(9) -0.82756(19) 0.0342(4) Uani 1 1 d . . . . .
H11 H -0.845775 -0.340502 -0.894417 0.041 Uiso 1 1 calc R U . . .
B12 B -0.5168(3) -0.29395(8) -0.76897(19) 0.0317(4) Uani 1 1 d . . . . .
H12 H -0.541849 -0.242989 -0.798594 0.038 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
O1 C3 1.3607(16) . ?
O1 B4 1.4399(18) . ?
O2 C4 1.3633(17) . ?
O2 C7 1.3622(18) . ?
N1 C1 1.4230(18) . ?
N1 C3 1.2949(19) . ?
C1 C2 1.6415(19) . ?
C1 B3 1.740(2) . ?
C1 B4 1.6563(19) . ?
C1 B5 1.701(2) . ?
C1 B6 1.709(2) . ?
C2 H2 1.1100 . ?
C2 B3 1.704(2) . ?
C2 B6 1.722(2) . ?
C2 B7 1.696(2) . ?
C2 B8 1.724(2) . ?
C3 C4 1.4429(19) . ?
C4 C5 1.351(2) . ?
C5 H5 0.9400 . ?
C5 C6 1.417(2) . ?
C6 H6 0.9400 . ?
C6 C7 1.338(2) . ?
C7 H7 0.9400 . ?
B3 H3 1.1100 . ?
B3 B4 1.782(2) . ?
B3 B8 1.743(2) . ?
B3 B9 1.761(2) . ?
B4 B5 1.791(2) . ?
B4 B9 1.776(2) . ?
B4 B10 1.778(2) . ?
B5 H5A 1.1100 . ?
B5 B6 1.759(2) . ?
B5 B10 1.762(3) . ?
B5 B11 1.745(2) . ?
B6 H6A 1.1100 . ?
B6 B7 1.777(3) . ?
B6 B11 1.775(3) . ?
B7 H7A 1.1100 . ?
B7 B8 1.773(2) . ?
B7 B11 1.769(2) . ?
B7 B12 1.785(2) . ?
B8 H8 1.1100 . ?
B8 B9 1.794(2) . ?
B8 B12 1.767(2) . ?
B9 H9 1.1100 . ?
B9 B10 1.804(3) . ?
B9 B12 1.785(2) . ?
B10 H10 1.1100 . ?
B10 B11 1.801(2) . ?
B10 B12 1.789(2) . ?
B11 H11 1.1100 . ?
B11 B12 1.780(3) . ?
B12 H12 1.1100 . ?

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 O1 B4 106.88(10) . . ?
C7 O2 C4 105.74(12) . . ?
C3 N1 C1 105.57(11) . . ?
N1 C1 C2 127.98(12) . . ?
N1 C1 B3 111.66(11) . . ?
N1 C1 B4 105.85(11) . . ?
N1 C1 B5 116.76(12) . . ?
N1 C1 B6 127.71(12) . . ?
C2 C1 B3 60.43(9) . . ?
C2 C1 B4 111.97(11) . . ?
C2 C1 B5 111.26(11) . . ?
C2 C1 B6 61.83(10) . . ?
B4 C1 B3 63.23(9) . . ?
B4 C1 B5 64.47(9) . . ?
B4 C1 B6 116.23(11) . . ?
B5 C1 B3 115.49(11) . . ?
B5 C1 B6 62.10(10) . . ?
B6 C1 B3 114.20(11) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 B3 62.65(9) . . ?
C1 C2 B6 61.02(9) . . ?
C1 C2 B7 110.08(12) . . ?
C1 C2 B8 110.31(11) . . ?
B3 C2 H2 117.5 . . ?
B3 C2 B6 115.41(11) . . ?
B3 C2 B8 61.14(9) . . ?
B6 C2 H2 117.1 . . ?
B6 C2 B8 114.45(12) . . ?
B7 C2 H2 119.3 . . ?
B7 C2 B3 113.35(12) . . ?
B7 C2 B6 62.64(10) . . ?
B7 C2 B8 62.45(10) . . ?
B8 C2 H2 119.4 . . ?
O1 C3 C4 114.50(12) . . ?
N1 C3 O1 121.03(12) . . ?
N1 C3 C4 124.47(13) . . ?
O2 C4 C3 116.88(12) . . ?
C5 C4 O2 110.61(12) . . ?
C5 C4 C3 132.49(14) . . ?
C4 C5 H5 126.9 . . ?
C4 C5 C6 106.10(14) . . ?
C6 C5 H5 126.9 . . ?
C5 C6 H6 126.7 . . ?
C7 C6 C5 106.56(14) . . ?
C7 C6 H6 126.7 . . ?
O2 C7 H7 124.5 . . ?
C6 C7 O2 110.98(13) . . ?
C6 C7 H7 124.5 . . ?
C1 B3 H3 126.0 . . ?
C1 B3 B4 56.09(8) . . ?
C1 B3 B8 104.94(11) . . ?
C1 B3 B9 103.65(11) . . ?
C2 B3 C1 56.92(9) . . ?
C2 B3 H3 123.9 . . ?
C2 B3 B4 103.28(11) . . ?
C2 B3 B8 60.01(9) . . ?
C2 B3 B9 106.89(11) . . ?
B4 B3 H3 123.4 . . ?
B8 B3 H3 120.8 . . ?
B8 B3 B4 108.50(12) . . ?
B8 B3 B9 61.59(10) . . ?
B9 B3 H3 121.9 . . ?
B9 B3 B4 60.16(10) . . ?
O1 B4 C1 100.64(11) . . ?
O1 B4 B3 110.97(12) . . ?
O1 B4 B5 113.38(12) . . ?
O1 B4 B9 137.63(12) . . ?
O1 B4 B10 139.73(12) . . ?
C1 B4 B3 60.68(9) . . ?
C1 B4 B5 58.98(9) . . ?
C1 B4 B9 106.58(11) . . ?
C1 B4 B10 105.50(11) . . ?
B3 B4 B5 109.08(11) . . ?
B9 B4 B3 59.34(10) . . ?
B9 B4 B5 108.40(11) . . ?
B9 B4 B10 61.02(10) . . ?
B10 B4 B3 108.43(11) . . ?
B10 B4 B5 59.18(10) . . ?
C1 B5 B4 56.55(8) . . ?
C1 B5 H5A 125.7 . . ?
C1 B5 B6 59.17(9) . . ?
C1 B5 B10 104.26(12) . . ?
C1 B5 B11 105.19(11) . . ?
B4 B5 H5A 122.7 . . ?
B6 B5 B4 107.21(12) . . ?
B6 B5 H5A 120.5 . . ?
B6 B5 B10 110.49(12) . . ?
B10 B5 B4 60.03(10) . . ?
B10 B5 H5A 121.1 . . ?
B11 B5 B4 108.47(12) . . ?
B11 B5 H5A 121.2 . . ?
B11 B5 B6 60.87(10) . . ?
B11 B5 B10 61.81(10) . . ?
C1 B6 C2 57.15(9) . . ?
C1 B6 B5 58.73(9) . . ?
C1 B6 H6A 125.1 . . ?
C1 B6 B7 103.35(12) . . ?
C1 B6 B11 103.56(12) . . ?
C2 B6 B5 104.85(12) . . ?
C2 B6 H6A 124.5 . . ?
C2 B6 B7 57.95(9) . . ?
C2 B6 B11 104.15(12) . . ?
B5 B6 H6A 122.3 . . ?
B5 B6 B7 106.90(12) . . ?
B5 B6 B11 59.17(10) . . ?
B7 B6 H6A 123.0 . . ?
B11 B6 H6A 123.6 . . ?
B11 B6 B7 59.75(10) . . ?
C2 B7 B6 59.41(10) . . ?
C2 B7 H7A 124.1 . . ?
C2 B7 B8 59.56(10) . . ?
C2 B7 B11 105.51(12) . . ?
C2 B7 B12 104.84(11) . . ?
B6 B7 H7A 120.9 . . ?
B6 B7 B12 108.10(12) . . ?
B8 B7 B6 109.43(11) . . ?
B8 B7 H7A 120.8 . . ?
B8 B7 B12 59.55(10) . . ?
B11 B7 B6 60.06(10) . . ?
B11 B7 H7A 122.1 . . ?
B11 B7 B8 108.55(12) . . ?
B11 B7 B12 60.08(10) . . ?
B12 B7 H7A 122.8 . . ?
C2 B8 B3 58.86(9) . . ?
C2 B8 B7 57.99(9) . . ?
C2 B8 H8 125.1 . . ?
C2 B8 B9 104.57(11) . . ?
C2 B8 B12 104.43(12) . . ?
B3 B8 B7 107.76(12) . . ?
B3 B8 H8 121.7 . . ?
B3 B8 B9 59.69(10) . . ?
B3 B8 B12 107.81(12) . . ?
B7 B8 H8 121.4 . . ?
B7 B8 B9 108.51(12) . . ?
B9 B8 H8 122.2 . . ?
B12 B8 B7 60.57(10) . . ?
B12 B8 H8 122.2 . . ?
B12 B8 B9 60.15(10) . . ?
B3 B9 B4 60.50(9) . . ?
B3 B9 B8 58.72(10) . . ?
B3 B9 H9 122.0 . . ?
B3 B9 B10 108.18(12) . . ?
B3 B9 B12 106.26(12) . . ?
B4 B9 B8 106.53(11) . . ?
B4 B9 H9 122.4 . . ?
B4 B9 B10 59.54(9) . . ?
B4 B9 B12 106.31(12) . . ?
B8 B9 H9 122.8 . . ?
B8 B9 B10 107.28(12) . . ?
B10 B9 H9 121.6 . . ?
B12 B9 B8 59.18(9) . . ?
B12 B9 H9 122.9 . . ?
B12 B9 B10 59.78(10) . . ?
B4 B10 B9 59.44(9) . . ?
B4 B10 H10 122.4 . . ?
B4 B10 B11 106.58(11) . . ?
B4 B10 B12 106.07(12) . . ?
B5 B10 B4 60.79(9) . . ?
B5 B10 B9 108.43(12) . . ?
B5 B10 H10 121.8 . . ?
B5 B10 B11 58.61(10) . . ?
B5 B10 B12 106.39(12) . . ?
B9 B10 H10 121.6 . . ?
B11 B10 B9 107.40(12) . . ?
B11 B10 H10 122.7 . . ?
B12 B10 B9 59.58(10) . . ?
B12 B10 H10 123.0 . . ?
B12 B10 B11 59.43(10) . . ?
B5 B11 B6 59.97(10) . . ?
B5 B11 B7 107.88(12) . . ?
B5 B11 B10 59.58(10) . . ?
B5 B11 H11 122.2 . . ?
B5 B11 B12 107.55(12) . . ?
B6 B11 B10 108.00(12) . . ?
B6 B11 H11 121.5 . . ?
B6 B11 B12 108.46(12) . . ?
B7 B11 B6 60.19(10) . . ?
B7 B11 B10 108.25(12) . . ?
B7 B11 H11 121.4 . . ?
B7 B11 B12 60.41(10) . . ?
B10 B11 H11 121.8 . . ?
B12 B11 B10 59.92(10) . . ?
B12 B11 H11 121.6 . . ?
B7 B12 B10 108.10(12) . . ?
B7 B12 H12 122.1 . . ?
B8 B12 B7 59.87(10) . . ?
B8 B12 B9 60.67(10) . . ?
B8 B12 B10 109.16(12) . . ?
B8 B12 B11 108.34(12) . . ?
B8 B12 H12 121.2 . . ?
B9 B12 B7 108.36(11) . . ?
B9 B12 B10 60.64(10) . . ?
B9 B12 H12 120.9 . . ?
B10 B12 H12 121.1 . . ?
B11 B12 B7 59.51(10) . . ?
B11 B12 B9 109.21(12) . . ?
B11 B12 B10 60.64(10) . . ?
B11 B12 H12 121.4 . . ?

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
O1 C3 C4 O2 -174.08(11) . . . . ?
O1 C3 C4 C5 7.7(2) . . . . ?
O1 B4 B5 C1 88.56(12) . . . . ?
O1 B4 B5 B6 120.61(13) . . . . ?
O1 B4 B5 B10 -135.24(13) . . . . ?
O1 B4 B5 B11 -175.11(12) . . . . ?
O1 B4 B9 B3 -88.14(19) . . . . ?
O1 B4 B9 B8 -125.94(17) . . . . ?
O1 B4 B9 B10 133.40(19) . . . . ?
O1 B4 B9 B12 172.10(16) . . . . ?
O1 B4 B10 B5 90.6(2) . . . . ?
O1 B4 B10 B9 -130.7(2) . . . . ?
O1 B4 B10 B11 128.51(18) . . . . ?
O1 B4 B10 B12 -169.29(17) . . . . ?
O2 C4 C5 C6 -0.08(18) . . . . ?
N1 C1 C2 B3 95.48(16) . . . . ?
N1 C1 C2 B6 -117.52(16) . . . . ?
N1 C1 C2 B7 -157.91(14) . . . . ?
N1 C1 C2 B8 135.04(14) . . . . ?
N1 C1 B3 C2 -122.41(13) . . . . ?
N1 C1 B3 B4 97.40(12) . . . . ?
N1 C1 B3 B8 -160.11(12) . . . . ?
N1 C1 B3 B9 136.13(12) . . . . ?
N1 C1 B4 O1 1.54(14) . . . . ?
N1 C1 B4 B3 -106.65(12) . . . . ?
N1 C1 B4 B5 112.52(12) . . . . ?
N1 C1 B4 B9 -145.63(12) . . . . ?
N1 C1 B4 B10 150.61(12) . . . . ?
N1 C1 B5 B4 -95.64(13) . . . . ?
N1 C1 B5 B6 120.54(14) . . . . ?
N1 C1 B5 B10 -133.86(12) . . . . ?
N1 C1 B5 B11 161.99(12) . . . . ?
N1 C1 B6 C2 117.93(16) . . . . ?
N1 C1 B6 B5 -103.57(16) . . . . ?
N1 C1 B6 B7 154.57(13) . . . . ?
N1 C1 B6 B11 -143.81(14) . . . . ?
N1 C3 C4 O2 6.4(2) . . . . ?
N1 C3 C4 C5 -171.78(16) . . . . ?
C1 N1 C3 O1 0.13(18) . . . . ?
C1 N1 C3 C4 179.60(13) . . . . ?
C1 C2 B3 B4 33.09(10) . . . . ?
C1 C2 B3 B8 136.99(12) . . . . ?
C1 C2 B3 B9 95.54(12) . . . . ?
C1 C2 B6 B5 -35.87(11) . . . . ?
C1 C2 B6 B7 -136.75(12) . . . . ?
C1 C2 B6 B11 -97.18(12) . . . . ?
C1 C2 B7 B6 39.65(11) . . . . ?
C1 C2 B7 B8 -103.07(13) . . . . ?
C1 C2 B7 B11 -0.37(16) . . . . ?
C1 C2 B7 B12 -62.86(15) . . . . ?
C1 C2 B8 B3 -40.24(11) . . . . ?
C1 C2 B8 B7 102.70(13) . . . . ?
C1 C2 B8 B9 -0.27(15) . . . . ?
C1 C2 B8 B12 62.08(14) . . . . ?
C1 B3 B4 O1 -90.66(12) . . . . ?
C1 B3 B4 B5 34.95(10) . . . . ?
C1 B3 B4 B9 135.51(12) . . . . ?
C1 B3 B4 B10 97.81(12) . . . . ?
C1 B3 B8 C2 36.27(10) . . . . ?
C1 B3 B8 B7 3.81(15) . . . . ?
C1 B3 B8 B9 -97.66(12) . . . . ?
C1 B3 B8 B12 -60.15(15) . . . . ?
C1 B3 B9 B4 -36.76(10) . . . . ?
C1 B3 B9 B8 99.81(12) . . . . ?
C1 B3 B9 B10 0.23(14) . . . . ?
C1 B3 B9 B12 63.09(14) . . . . ?
C1 B4 B5 B6 32.05(11) . . . . ?
C1 B4 B5 B10 136.20(12) . . . . ?
C1 B4 B5 B11 96.33(12) . . . . ?
C1 B4 B9 B3 39.61(11) . . . . ?
C1 B4 B9 B8 1.81(15) . . . . ?
C1 B4 B9 B10 -98.85(12) . . . . ?
C1 B4 B9 B12 -60.15(14) . . . . ?
C1 B4 B10 B5 -38.00(11) . . . . ?
C1 B4 B10 B9 100.65(12) . . . . ?
C1 B4 B10 B11 -0.09(15) . . . . ?
C1 B4 B10 B12 62.11(14) . . . . ?
C1 B5 B6 C2 35.16(10) . . . . ?
C1 B5 B6 B7 95.61(13) . . . . ?
C1 B5 B6 B11 132.99(13) . . . . ?
C1 B5 B10 B4 36.58(10) . . . . ?
C1 B5 B10 B9 -0.27(15) . . . . ?
C1 B5 B10 B11 -99.82(12) . . . . ?
C1 B5 B10 B12 -62.99(14) . . . . ?
C1 B5 B11 B6 -40.60(11) . . . . ?
C1 B5 B11 B7 -2.79(16) . . . . ?
C1 B5 B11 B10 98.28(12) . . . . ?
C1 B5 B11 B12 60.97(15) . . . . ?
C1 B6 B7 C2 -36.27(10) . . . . ?
C1 B6 B7 B8 -2.64(15) . . . . ?
C1 B6 B7 B11 98.08(12) . . . . ?
C1 B6 B7 B12 60.61(14) . . . . ?
C1 B6 B11 B5 40.03(11) . . . . ?
C1 B6 B11 B7 -97.72(12) . . . . ?
C1 B6 B11 B10 3.43(16) . . . . ?
C1 B6 B11 B12 -60.01(15) . . . . ?
C2 C1 B3 B4 -140.18(12) . . . . ?
C2 C1 B3 B8 -37.69(11) . . . . ?
C2 C1 B3 B9 -101.46(12) . . . . ?
C2 C1 B4 O1 145.10(11) . . . . ?
C2 C1 B4 B3 36.91(11) . . . . ?
C2 C1 B4 B5 -103.92(12) . . . . ?
C2 C1 B4 B9 -2.07(15) . . . . ?
C2 C1 B4 B10 -65.83(14) . . . . ?
C2 C1 B5 B4 105.02(12) . . . . ?
C2 C1 B5 B6 -38.81(12) . . . . ?
C2 C1 B5 B10 66.80(14) . . . . ?
C2 C1 B5 B11 2.65(16) . . . . ?
C2 C1 B6 B5 138.51(12) . . . . ?
C2 C1 B6 B7 36.64(10) . . . . ?
C2 C1 B6 B11 98.26(13) . . . . ?
C2 B3 B4 O1 -124.12(12) . . . . ?
C2 B3 B4 C1 -33.45(10) . . . . ?
C2 B3 B4 B5 1.49(14) . . . . ?
C2 B3 B4 B9 102.05(12) . . . . ?
C2 B3 B4 B10 64.35(14) . . . . ?
C2 B3 B8 B7 -32.45(11) . . . . ?
C2 B3 B8 B9 -133.93(12) . . . . ?
C2 B3 B8 B12 -96.42(13) . . . . ?
C2 B3 B9 B4 -95.88(12) . . . . ?
C2 B3 B9 B8 40.69(11) . . . . ?
C2 B3 B9 B10 -58.89(14) . . . . ?
C2 B3 B9 B12 3.97(15) . . . . ?
C2 B6 B7 B8 33.63(11) . . . . ?
C2 B6 B7 B11 134.35(12) . . . . ?
C2 B6 B7 B12 96.88(13) . . . . ?
C2 B6 B11 B5 99.05(12) . . . . ?
C2 B6 B11 B7 -38.69(11) . . . . ?
C2 B6 B11 B10 62.46(15) . . . . ?
C2 B6 B11 B12 -0.99(15) . . . . ?
C2 B7 B8 B3 32.79(11) . . . . ?
C2 B7 B8 B9 95.95(12) . . . . ?
C2 B7 B8 B12 133.63(12) . . . . ?
C2 B7 B11 B5 1.99(16) . . . . ?
C2 B7 B11 B6 39.71(11) . . . . ?
C2 B7 B11 B10 -61.02(15) . . . . ?
C2 B7 B11 B12 -98.45(12) . . . . ?
C2 B7 B12 B8 -40.21(11) . . . . ?
C2 B7 B12 B9 -2.33(16) . . . . ?
C2 B7 B12 B10 61.89(15) . . . . ?
C2 B7 B12 B11 99.60(13) . . . . ?
C2 B8 B9 B3 -39.56(11) . . . . ?
C2 B8 B9 B4 -0.94(15) . . . . ?
C2 B8 B9 B10 61.58(14) . . . . ?
C2 B8 B9 B12 98.50(12) . . . . ?
C2 B8 B12 B7 39.33(10) . . . . ?
C2 B8 B12 B9 -98.73(12) . . . . ?
C2 B8 B12 B10 -60.96(14) . . . . ?
C2 B8 B12 B11 3.47(15) . . . . ?
C3 O1 B4 C1 -1.42(13) . . . . ?
C3 O1 B4 B3 61.09(14) . . . . ?
C3 O1 B4 B5 -62.08(14) . . . . ?
C3 O1 B4 B9 128.13(17) . . . . ?
C3 O1 B4 B10 -131.39(18) . . . . ?
C3 N1 C1 C2 -136.70(14) . . . . ?
C3 N1 C1 B3 -68.02(14) . . . . ?
C3 N1 C1 B4 -1.04(15) . . . . ?
C3 N1 C1 B5 67.95(15) . . . . ?
C3 N1 C1 B6 142.13(14) . . . . ?
C3 C4 C5 C6 178.21(16) . . . . ?
C4 O2 C7 C6 0.42(18) . . . . ?
C4 C5 C6 C7 0.33(19) . . . . ?
C5 C6 C7 O2 -0.47(19) . . . . ?
C7 O2 C4 C3 -178.78(13) . . . . ?
C7 O2 C4 C5 -0.20(17) . . . . ?
B3 C1 C2 B6 147.00(12) . . . . ?
B3 C1 C2 B7 106.62(13) . . . . ?
B3 C1 C2 B8 39.57(11) . . . . ?
B3 C1 B4 O1 108.19(12) . . . . ?
B3 C1 B4 B5 -140.83(11) . . . . ?
B3 C1 B4 B9 -38.97(11) . . . . ?
B3 C1 B4 B10 -102.74(12) . . . . ?
B3 C1 B5 B4 38.67(11) . . . . ?
B3 C1 B5 B6 -105.15(13) . . . . ?
B3 C1 B5 B10 0.45(15) . . . . ?
B3 C1 B5 B11 -63.70(15) . . . . ?
B3 C1 B6 C2 -31.29(11) . . . . ?
B3 C1 B6 B5 107.22(13) . . . . ?
B3 C1 B6 B7 5.35(15) . . . . ?
B3 C1 B6 B11 66.97(15) . . . . ?
B3 C2 B6 C1 32.38(11) . . . . ?
B3 C2 B6 B5 -3.48(16) . . . . ?
B3 C2 B6 B7 -104.37(13) . . . . ?
B3 C2 B6 B11 -64.80(15) . . . . ?
B3 C2 B7 B6 107.63(13) . . . . ?
B3 C2 B7 B8 -35.09(12) . . . . ?
B3 C2 B7 B11 67.61(15) . . . . ?
B3 C2 B7 B12 5.11(16) . . . . ?
B3 C2 B8 B7 142.94(12) . . . . ?
B3 C2 B8 B9 39.98(11) . . . . ?
B3 C2 B8 B12 102.33(12) . . . . ?
B3 B4 B5 C1 -35.64(11) . . . . ?
B3 B4 B5 B6 -3.60(15) . . . . ?
B3 B4 B5 B10 100.55(12) . . . . ?
B3 B4 B5 B11 60.69(15) . . . . ?
B3 B4 B9 B8 -37.80(11) . . . . ?
B3 B4 B9 B10 -138.45(12) . . . . ?
B3 B4 B9 B12 -99.76(13) . . . . ?
B3 B4 B10 B5 -101.68(12) . . . . ?
B3 B4 B10 B9 36.97(11) . . . . ?
B3 B4 B10 B11 -63.78(15) . . . . ?
B3 B4 B10 B12 -1.58(16) . . . . ?
B3 B8 B9 B4 38.62(11) . . . . ?
B3 B8 B9 B10 101.14(12) . . . . ?
B3 B8 B9 B12 138.06(13) . . . . ?
B3 B8 B12 B7 100.76(13) . . . . ?
B3 B8 B12 B9 -37.30(11) . . . . ?
B3 B8 B12 B10 0.47(17) . . . . ?
B3 B8 B12 B11 64.90(15) . . . . ?
B3 B9 B10 B4 -37.41(11) . . . . ?
B3 B9 B10 B5 0.02(16) . . . . ?
B3 B9 B10 B11 61.93(15) . . . . ?
B3 B9 B10 B12 98.61(13) . . . . ?
B3 B9 B12 B7 -1.01(16) . . . . ?
B3 B9 B12 B8 36.51(11) . . . . ?
B3 B9 B12 B10 -101.90(13) . . . . ?
B3 B9 B12 B11 -64.23(15) . . . . ?
B4 O1 C3 N1 1.00(17) . . . . ?
B4 O1 C3 C4 -178.53(12) . . . . ?
B4 C1 C2 B3 -38.06(11) . . . . ?
B4 C1 C2 B6 108.94(13) . . . . ?
B4 C1 C2 B7 68.56(15) . . . . ?
B4 C1 C2 B8 1.51(16) . . . . ?
B4 C1 B3 C2 140.18(12) . . . . ?
B4 C1 B3 B8 102.49(13) . . . . ?
B4 C1 B3 B9 38.72(10) . . . . ?
B4 C1 B5 B6 -143.82(12) . . . . ?
B4 C1 B5 B10 -38.22(10) . . . . ?
B4 C1 B5 B11 -102.37(13) . . . . ?
B4 C1 B6 C2 -102.08(13) . . . . ?
B4 C1 B6 B5 36.43(12) . . . . ?
B4 C1 B6 B7 -65.44(15) . . . . ?
B4 C1 B6 B11 -3.82(17) . . . . ?
B4 B3 B8 C2 94.96(12) . . . . ?
B4 B3 B8 B7 62.51(15) . . . . ?
B4 B3 B8 B9 -38.96(11) . . . . ?
B4 B3 B8 B12 -1.45(16) . . . . ?
B4 B3 B9 B8 136.57(12) . . . . ?
B4 B3 B9 B10 37.00(11) . . . . ?
B4 B3 B9 B12 99.86(13) . . . . ?
B4 B5 B6 C1 -31.04(10) . . . . ?
B4 B5 B6 C2 4.12(15) . . . . ?
B4 B5 B6 B7 64.57(15) . . . . ?
B4 B5 B6 B11 101.95(13) . . . . ?
B4 B5 B10 B9 -36.84(11) . . . . ?
B4 B5 B10 B11 -136.39(12) . . . . ?
B4 B5 B10 B12 -99.56(13) . . . . ?
B4 B5 B11 B6 -99.84(13) . . . . ?
B4 B5 B11 B7 -62.02(16) . . . . ?
B4 B5 B11 B10 39.05(11) . . . . ?
B4 B5 B11 B12 1.74(16) . . . . ?
B4 B9 B10 B5 37.43(11) . . . . ?
B4 B9 B10 B11 99.34(12) . . . . ?
B4 B9 B10 B12 136.02(12) . . . . ?
B4 B9 B12 B7 62.30(15) . . . . ?
B4 B9 B12 B8 99.83(13) . . . . ?
B4 B9 B12 B10 -38.58(11) . . . . ?
B4 B9 B12 B11 -0.92(16) . . . . ?
B4 B10 B11 B5 -38.91(11) . . . . ?
B4 B10 B11 B6 -2.15(17) . . . . ?
B4 B10 B11 B7 61.54(15) . . . . ?
B4 B10 B11 B12 99.19(13) . . . . ?
B4 B10 B12 B7 -62.85(15) . . . . ?
B4 B10 B12 B8 0.70(16) . . . . ?
B4 B10 B12 B9 38.48(11) . . . . ?
B4 B10 B12 B11 -100.06(13) . . . . ?
B5 C1 C2 B3 -108.08(12) . . . . ?
B5 C1 C2 B6 38.92(12) . . . . ?
B5 C1 C2 B7 -1.46(16) . . . . ?
B5 C1 C2 B8 -68.51(15) . . . . ?
B5 C1 B3 C2 101.03(13) . . . . ?
B5 C1 B3 B4 -39.16(11) . . . . ?
B5 C1 B3 B8 63.33(15) . . . . ?
B5 C1 B3 B9 -0.44(15) . . . . ?
B5 C1 B4 O1 -110.98(12) . . . . ?
B5 C1 B4 B3 140.83(11) . . . . ?
B5 C1 B4 B9 101.85(12) . . . . ?
B5 C1 B4 B10 38.09(11) . . . . ?
B5 C1 B6 C2 -138.51(12) . . . . ?
B5 C1 B6 B7 -101.86(13) . . . . ?
B5 C1 B6 B11 -40.25(11) . . . . ?
B5 B4 B9 B3 101.73(12) . . . . ?
B5 B4 B9 B8 63.93(15) . . . . ?
B5 B4 B9 B10 -36.72(11) . . . . ?
B5 B4 B9 B12 1.97(15) . . . . ?
B5 B4 B10 B9 138.65(12) . . . . ?
B5 B4 B10 B11 37.90(11) . . . . ?
B5 B4 B10 B12 100.10(13) . . . . ?
B5 B6 B7 C2 -97.23(12) . . . . ?
B5 B6 B7 B8 -63.60(15) . . . . ?
B5 B6 B7 B11 37.12(12) . . . . ?
B5 B6 B7 B12 -0.34(16) . . . . ?
B5 B6 B11 B7 -137.74(13) . . . . ?
B5 B6 B11 B10 -36.60(12) . . . . ?
B5 B6 B11 B12 -100.04(13) . . . . ?
B5 B10 B11 B6 36.77(12) . . . . ?
B5 B10 B11 B7 100.45(13) . . . . ?
B5 B10 B11 B12 138.10(12) . . . . ?
B5 B10 B12 B7 0.75(16) . . . . ?
B5 B10 B12 B8 64.30(15) . . . . ?
B5 B10 B12 B9 102.08(12) . . . . ?
B5 B10 B12 B11 -36.46(11) . . . . ?
B5 B11 B12 B7 -101.00(13) . . . . ?
B5 B11 B12 B8 -64.98(15) . . . . ?
B5 B11 B12 B9 -0.51(16) . . . . ?
B5 B11 B12 B10 37.16(11) . . . . ?
B6 C1 C2 B3 -147.00(12) . . . . ?
B6 C1 C2 B7 -40.38(12) . . . . ?
B6 C1 C2 B8 -107.43(13) . . . . ?
B6 C1 B3 C2 31.76(12) . . . . ?
B6 C1 B3 B4 -108.42(13) . . . . ?
B6 C1 B3 B8 -5.93(16) . . . . ?
B6 C1 B3 B9 -69.70(14) . . . . ?
B6 C1 B4 O1 -146.54(12) . . . . ?
B6 C1 B4 B3 105.27(13) . . . . ?
B6 C1 B4 B5 -35.56(12) . . . . ?
B6 C1 B4 B9 66.29(15) . . . . ?
B6 C1 B4 B10 2.53(16) . . . . ?
B6 C1 B5 B4 143.82(12) . . . . ?
B6 C1 B5 B10 105.60(13) . . . . ?
B6 C1 B5 B11 41.46(12) . . . . ?
B6 C2 B3 C1 -31.84(11) . . . . ?
B6 C2 B3 B4 1.26(15) . . . . ?
B6 C2 B3 B8 105.15(13) . . . . ?
B6 C2 B3 B9 63.70(15) . . . . ?
B6 C2 B7 B8 -142.72(12) . . . . ?
B6 C2 B7 B11 -40.03(12) . . . . ?
B6 C2 B7 B12 -102.52(13) . . . . ?
B6 C2 B8 B3 -106.71(13) . . . . ?
B6 C2 B8 B7 36.23(12) . . . . ?
B6 C2 B8 B9 -66.74(14) . . . . ?
B6 C2 B8 B12 -4.39(15) . . . . ?
B6 B5 B10 B4 98.57(13) . . . . ?
B6 B5 B10 B9 61.73(15) . . . . ?
B6 B5 B10 B11 -37.82(12) . . . . ?
B6 B5 B10 B12 -0.99(16) . . . . ?
B6 B5 B11 B7 37.81(12) . . . . ?
B6 B5 B11 B10 138.89(13) . . . . ?
B6 B5 B11 B12 101.58(13) . . . . ?
B6 B7 B8 C2 -33.57(11) . . . . ?
B6 B7 B8 B3 -0.77(16) . . . . ?
B6 B7 B8 B9 62.38(15) . . . . ?
B6 B7 B8 B12 100.07(13) . . . . ?
B6 B7 B11 B5 -37.72(12) . . . . ?
B6 B7 B11 B10 -100.72(13) . . . . ?
B6 B7 B11 B12 -138.16(12) . . . . ?
B6 B7 B12 B8 -102.35(13) . . . . ?
B6 B7 B12 B9 -64.48(16) . . . . ?
B6 B7 B12 B10 -0.26(16) . . . . ?
B6 B7 B12 B11 37.46(11) . . . . ?
B6 B11 B12 B7 -37.60(11) . . . . ?
B6 B11 B12 B8 -1.58(16) . . . . ?
B6 B11 B12 B9 62.88(15) . . . . ?
B6 B11 B12 B10 100.55(13) . . . . ?
B7 C2 B3 C1 -101.40(13) . . . . ?
B7 C2 B3 B4 -68.31(14) . . . . ?
B7 C2 B3 B8 35.59(12) . . . . ?
B7 C2 B3 B9 -5.87(16) . . . . ?
B7 C2 B6 C1 136.75(12) . . . . ?
B7 C2 B6 B5 100.89(13) . . . . ?
B7 C2 B6 B11 39.57(11) . . . . ?
B7 C2 B8 B3 -142.94(12) . . . . ?
B7 C2 B8 B9 -102.96(13) . . . . ?
B7 C2 B8 B12 -40.61(11) . . . . ?
B7 B6 B11 B5 137.74(13) . . . . ?
B7 B6 B11 B10 101.14(13) . . . . ?
B7 B6 B11 B12 37.70(11) . . . . ?
B7 B8 B9 B3 -100.19(13) . . . . ?
B7 B8 B9 B4 -61.57(15) . . . . ?
B7 B8 B9 B10 0.95(16) . . . . ?
B7 B8 B9 B12 37.87(11) . . . . ?
B7 B8 B12 B9 -138.06(12) . . . . ?
B7 B8 B12 B10 -100.29(13) . . . . ?
B7 B8 B12 B11 -35.86(11) . . . . ?
B7 B11 B12 B8 36.02(11) . . . . ?
B7 B11 B12 B9 100.49(13) . . . . ?
B7 B11 B12 B10 138.15(12) . . . . ?
B8 C2 B3 C1 -136.99(12) . . . . ?
B8 C2 B3 B4 -103.90(12) . . . . ?
B8 C2 B3 B9 -41.45(12) . . . . ?
B8 C2 B6 C1 100.60(12) . . . . ?
B8 C2 B6 B5 64.74(15) . . . . ?
B8 C2 B6 B7 -36.15(11) . . . . ?
B8 C2 B6 B11 3.42(15) . . . . ?
B8 C2 B7 B6 142.72(12) . . . . ?
B8 C2 B7 B11 102.69(13) . . . . ?
B8 C2 B7 B12 40.20(11) . . . . ?
B8 B3 B4 O1 173.44(12) . . . . ?
B8 B3 B4 C1 -95.90(13) . . . . ?
B8 B3 B4 B5 -60.95(15) . . . . ?
B8 B3 B4 B9 39.61(11) . . . . ?
B8 B3 B4 B10 1.91(16) . . . . ?
B8 B3 B9 B4 -136.57(12) . . . . ?
B8 B3 B9 B10 -99.57(13) . . . . ?
B8 B3 B9 B12 -36.71(11) . . . . ?
B8 B7 B11 B5 64.51(16) . . . . ?
B8 B7 B11 B6 102.22(13) . . . . ?
B8 B7 B11 B10 1.50(16) . . . . ?
B8 B7 B11 B12 -35.93(11) . . . . ?
B8 B7 B12 B9 37.87(12) . . . . ?
B8 B7 B12 B10 102.09(13) . . . . ?
B8 B7 B12 B11 139.81(12) . . . . ?
B8 B9 B10 B4 -99.37(12) . . . . ?
B8 B9 B10 B5 -61.94(14) . . . . ?
B8 B9 B10 B11 -0.03(15) . . . . ?
B8 B9 B10 B12 36.65(11) . . . . ?
B8 B9 B12 B7 -37.52(12) . . . . ?
B8 B9 B12 B10 -138.41(13) . . . . ?
B8 B9 B12 B11 -100.74(13) . . . . ?
B9 B3 B4 O1 133.83(13) . . . . ?
B9 B3 B4 C1 -135.51(12) . . . . ?
B9 B3 B4 B5 -100.56(12) . . . . ?
B9 B3 B4 B10 -37.70(12) . . . . ?
B9 B3 B8 C2 133.93(12) . . . . ?
B9 B3 B8 B7 101.47(13) . . . . ?
B9 B3 B8 B12 37.51(12) . . . . ?
B9 B4 B5 C1 -98.67(12) . . . . ?
B9 B4 B5 B6 -66.62(15) . . . . ?
B9 B4 B5 B10 37.52(11) . . . . ?
B9 B4 B5 B11 -2.34(16) . . . . ?
B9 B4 B10 B5 -138.65(12) . . . . ?
B9 B4 B10 B11 -100.75(13) . . . . ?
B9 B4 B10 B12 -38.55(11) . . . . ?
B9 B8 B12 B7 138.06(12) . . . . ?
B9 B8 B12 B10 37.77(12) . . . . ?
B9 B8 B12 B11 102.20(13) . . . . ?
B9 B10 B11 B5 -101.35(12) . . . . ?
B9 B10 B11 B6 -64.58(15) . . . . ?
B9 B10 B11 B7 -0.90(16) . . . . ?
B9 B10 B11 B12 36.75(11) . . . . ?
B9 B10 B12 B7 -101.33(13) . . . . ?
B9 B10 B12 B8 -37.78(12) . . . . ?
B9 B10 B12 B11 -138.54(12) . . . . ?
B10 B4 B5 C1 -136.20(12) . . . . ?
B10 B4 B5 B6 -104.15(13) . . . . ?
B10 B4 B5 B11 -39.86(11) . . . . ?
B10 B4 B9 B3 138.45(12) . . . . ?
B10 B4 B9 B8 100.65(13) . . . . ?
B10 B4 B9 B12 38.69(11) . . . . ?
B10 B5 B6 C1 -94.77(13) . . . . ?
B10 B5 B6 C2 -59.61(15) . . . . ?
B10 B5 B6 B7 0.84(16) . . . . ?
B10 B5 B6 B11 38.22(12) . . . . ?
B10 B5 B11 B6 -138.88(13) . . . . ?
B10 B5 B11 B7 -101.07(14) . . . . ?
B10 B5 B11 B12 -37.31(12) . . . . ?
B10 B9 B12 B7 100.89(13) . . . . ?
B10 B9 B12 B8 138.41(13) . . . . ?
B10 B9 B12 B11 37.67(12) . . . . ?
B10 B11 B12 B7 -138.15(12) . . . . ?
B10 B11 B12 B8 -102.14(12) . . . . ?
B10 B11 B12 B9 -37.67(12) . . . . ?
B11 B5 B6 C1 -132.99(13) . . . . ?
B11 B5 B6 C2 -97.83(13) . . . . ?
B11 B5 B6 B7 -37.38(12) . . . . ?
B11 B5 B10 B4 136.39(12) . . . . ?
B11 B5 B10 B9 99.55(13) . . . . ?
B11 B5 B10 B12 36.83(11) . . . . ?
B11 B6 B7 C2 -134.35(12) . . . . ?
B11 B6 B7 B8 -100.72(13) . . . . ?
B11 B6 B7 B12 -37.47(11) . . . . ?
B11 B7 B8 C2 -97.48(13) . . . . ?
B11 B7 B8 B3 -64.68(15) . . . . ?
B11 B7 B8 B9 -1.53(16) . . . . ?
B11 B7 B8 B12 36.16(12) . . . . ?
B11 B7 B12 B8 -139.81(12) . . . . ?
B11 B7 B12 B9 -101.93(13) . . . . ?
B11 B7 B12 B10 -37.72(12) . . . . ?
B11 B10 B12 B7 37.21(11) . . . . ?
B11 B10 B12 B8 100.76(13) . . . . ?
B11 B10 B12 B9 138.54(12) . . . . ?
B12 B7 B8 C2 -133.63(12) . . . . ?
B12 B7 B8 B3 -100.84(13) . . . . ?
B12 B7 B8 B9 -37.68(11) . . . . ?
B12 B7 B11 B5 100.44(13) . . . . ?
B12 B7 B11 B6 138.16(12) . . . . ?
B12 B7 B11 B10 37.43(11) . . . . ?
B12 B8 B9 B3 -138.06(13) . . . . ?
B12 B8 B9 B4 -99.44(13) . . . . ?
B12 B8 B9 B10 -36.92(12) . . . . ?
B12 B9 B10 B4 -136.02(12) . . . . ?
B12 B9 B10 B5 -98.59(13) . . . . ?
B12 B9 B10 B11 -36.68(11) . . . . ?
B12 B10 B11 B5 -138.10(12) . . . . ?
B12 B10 B11 B6 -101.33(13) . . . . ?
B12 B10 B11 B7 -37.65(11) . . . . ?

_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_2t
_database_code_depnum_ccdc_archive 'CCDC 2417344'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu' 'Shanghai Institute of Organic Chemistry, CAS'
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H21 B10 N O'
_chemical_formula_sum            'C9 H21 B10 N O'
_chemical_formula_weight         267.37
_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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6871(4)
_cell_length_b                   11.0137(4)
_cell_length_c                   12.6106(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.678(2)
_cell_angle_gamma                90
_cell_volume                     1518.65(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.895
_cell_measurement_theta_min      3.493
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1541 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.7171.
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    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_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            19012
_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         54.905
_diffrn_reflns_theta_min         3.860
_diffrn_ambient_temperature      213.00
_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                2664
_reflns_number_total             2886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 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         0.283
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+0.5403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1237
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.c Boron cage BH refined with riding coordinates:
 C2(H2), B3(H3), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), 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
O1 O -0.16069(7) -0.41188(8) -0.51850(8) 0.0302(2) Uani 1 1 d . . . . .
N1 N -0.34103(9) -0.51072(9) -0.53995(9) 0.0293(3) Uani 1 1 d . . . . .
C1 C -0.37516(11) -0.38685(11) -0.56656(11) 0.0258(3) Uani 1 1 d . . . . .
C2 C -0.47021(12) -0.30511(12) -0.52618(12) 0.0327(3) Uani 1 1 d . . . . .
H2 H -0.530951 -0.347834 -0.486214 0.039 Uiso 1 1 calc R U . . .
C3 C -0.22365(11) -0.51496(11) -0.51515(11) 0.0270(3) Uani 1 1 d . . . . .
C4 C -0.14561(11) -0.62476(11) -0.47597(11) 0.0284(3) Uani 1 1 d . . . . .
H4 H -0.069170 -0.611395 -0.491376 0.034 Uiso 1 1 calc R U . . .
C5 C -0.20360(13) -0.74166(12) -0.53564(12) 0.0336(3) Uani 1 1 d . . . . .
H5A H -0.225597 -0.732363 -0.617736 0.040 Uiso 1 1 calc R U . . .
H5B H -0.278348 -0.759054 -0.520009 0.040 Uiso 1 1 calc R U . . .
C6 C -0.11309(14) -0.84645(12) -0.49336(13) 0.0391(3) Uani 1 1 d . . . . .
H6A H -0.151194 -0.921894 -0.530443 0.047 Uiso 1 1 calc R U . . .
H6B H -0.040906 -0.831093 -0.513805 0.047 Uiso 1 1 calc R U . . .
C7 C -0.07394(14) -0.86107(13) -0.36574(13) 0.0419(4) Uani 1 1 d . . . . .
H7A H -0.011870 -0.925021 -0.340647 0.050 Uiso 1 1 calc R U . . .
H7B H -0.144513 -0.886267 -0.346284 0.050 Uiso 1 1 calc R U . . .
C8 C -0.02221(14) -0.74386(14) -0.30398(13) 0.0443(4) Uani 1 1 d . . . . .
H8A H 0.054896 -0.724787 -0.314682 0.053 Uiso 1 1 calc R U . . .
H8B H -0.004701 -0.754805 -0.222633 0.053 Uiso 1 1 calc R U . . .
C9 C -0.11104(14) -0.63809(13) -0.34701(12) 0.0390(3) Uani 1 1 d . . . . .
H9A H -0.072936 -0.562903 -0.309327 0.047 Uiso 1 1 calc R U . . .
H9B H -0.184870 -0.652617 -0.328983 0.047 Uiso 1 1 calc R U . . .
B3 B -0.31897(14) -0.29469(14) -0.44688(12) 0.0308(3) Uani 1 1 d . . . . .
H3 H -0.278716 -0.326517 -0.357835 0.037 Uiso 1 1 calc R U . . .
B4 B -0.24639(12) -0.31301(13) -0.54901(12) 0.0265(3) Uani 1 1 d . . . . .
B5 B -0.36028(14) -0.32979(14) -0.68698(12) 0.0309(3) Uani 1 1 d . . . . .
H5 H -0.345151 -0.383784 -0.755185 0.037 Uiso 1 1 calc R U . . .
B6 B -0.50356(14) -0.33142(15) -0.66915(14) 0.0356(4) Uani 1 1 d . . . . .
H6 H -0.581327 -0.387357 -0.723131 0.043 Uiso 1 1 calc R U . . .
B7 B -0.52261(14) -0.18604(14) -0.61597(15) 0.0363(4) Uani 1 1 d . . . . .
H7 H -0.614999 -0.145636 -0.636987 0.044 Uiso 1 1 calc R U . . .
B8 B -0.40849(15) -0.16382(14) -0.48084(14) 0.0359(4) Uani 1 1 d . . . . .
H8 H -0.426753 -0.108467 -0.414982 0.043 Uiso 1 1 calc R U . . .
B9 B -0.26152(14) -0.16720(13) -0.49518(13) 0.0321(3) Uani 1 1 d . . . . .
H9 H -0.181873 -0.115315 -0.438700 0.039 Uiso 1 1 calc R U . . .
B10 B -0.28743(14) -0.18797(13) -0.64381(13) 0.0312(3) Uani 1 1 d . . . . .
H10 H -0.224427 -0.148829 -0.683156 0.037 Uiso 1 1 calc R U . . .
B11 B -0.45033(15) -0.19860(14) -0.71788(13) 0.0352(4) Uani 1 1 d . . . . .
H11 H -0.494703 -0.164967 -0.805913 0.042 Uiso 1 1 calc R U . . .
B12 B -0.38937(14) -0.09724(14) -0.60086(13) 0.0329(3) Uani 1 1 d . . . . .
H12 H -0.393389 0.002661 -0.613236 0.040 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
O1 C3 1.3617(14) . ?
O1 B4 1.4369(16) . ?
N1 C1 1.4277(15) . ?
N1 C3 1.2957(16) . ?
C1 C2 1.6441(17) . ?
C1 B3 1.7433(19) . ?
C1 B4 1.6553(18) . ?
C1 B5 1.7082(19) . ?
C1 B6 1.7109(19) . ?
C2 H2 1.1100 . ?
C2 B3 1.700(2) . ?
C2 B6 1.729(2) . ?
C2 B7 1.699(2) . ?
C2 B8 1.726(2) . ?
C3 C4 1.4900(16) . ?
C4 H4 0.9900 . ?
C4 C5 1.5241(18) . ?
C4 C9 1.5379(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.5286(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C7 1.518(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.519(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.5268(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
B3 H3 1.1100 . ?
B3 B4 1.786(2) . ?
B3 B8 1.743(2) . ?
B3 B9 1.756(2) . ?
B4 B5 1.788(2) . ?
B4 B9 1.776(2) . ?
B4 B10 1.775(2) . ?
B5 H5 1.1100 . ?
B5 B6 1.767(2) . ?
B5 B10 1.770(2) . ?
B5 B11 1.749(2) . ?
B6 H6 1.1100 . ?
B6 B7 1.780(2) . ?
B6 B11 1.782(2) . ?
B7 H7 1.1100 . ?
B7 B8 1.771(2) . ?
B7 B11 1.775(2) . ?
B7 B12 1.791(2) . ?
B8 H8 1.1100 . ?
B8 B9 1.790(2) . ?
B8 B12 1.766(2) . ?
B9 H9 1.1100 . ?
B9 B10 1.805(2) . ?
B9 B12 1.788(2) . ?
B10 H10 1.1100 . ?
B10 B11 1.804(2) . ?
B10 B12 1.780(2) . ?
B11 H11 1.1100 . ?
B11 B12 1.786(2) . ?
B12 H12 1.1100 . ?

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 O1 B4 107.87(9) . . ?
C3 N1 C1 105.98(10) . . ?
N1 C1 C2 127.86(11) . . ?
N1 C1 B3 111.37(10) . . ?
N1 C1 B4 105.82(10) . . ?
N1 C1 B5 116.92(10) . . ?
N1 C1 B6 128.05(11) . . ?
C2 C1 B3 60.15(8) . . ?
C2 C1 B4 111.80(10) . . ?
C2 C1 B5 111.46(10) . . ?
C2 C1 B6 62.01(9) . . ?
B4 C1 B3 63.35(8) . . ?
B4 C1 B5 64.21(8) . . ?
B4 C1 B6 116.04(10) . . ?
B5 C1 B3 115.46(10) . . ?
B5 C1 B6 62.22(9) . . ?
B6 C1 B3 114.12(10) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 B3 62.82(8) . . ?
C1 C2 B6 60.89(8) . . ?
C1 C2 B7 109.89(10) . . ?
C1 C2 B8 110.33(10) . . ?
B3 C2 H2 117.4 . . ?
B3 C2 B6 115.43(10) . . ?
B3 C2 B8 61.18(9) . . ?
B6 C2 H2 117.2 . . ?
B7 C2 H2 119.5 . . ?
B7 C2 B3 113.28(11) . . ?
B7 C2 B6 62.55(9) . . ?
B7 C2 B8 62.29(9) . . ?
B8 C2 H2 119.4 . . ?
B8 C2 B6 114.24(11) . . ?
O1 C3 C4 114.38(10) . . ?
N1 C3 O1 120.01(11) . . ?
N1 C3 C4 125.54(11) . . ?
C3 C4 H4 107.7 . . ?
C3 C4 C5 114.11(10) . . ?
C3 C4 C9 109.25(11) . . ?
C5 C4 H4 107.7 . . ?
C5 C4 C9 110.27(11) . . ?
C9 C4 H4 107.7 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C4 C5 C6 109.47(11) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.23(12) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.71(12) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.64(12) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C4 C9 H9A 109.7 . . ?
C4 C9 H9B 109.7 . . ?
C8 C9 C4 109.91(11) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C1 B3 H3 126.0 . . ?
C1 B3 B4 55.92(7) . . ?
C1 B3 B9 103.81(10) . . ?
C2 B3 C1 57.03(8) . . ?
C2 B3 H3 123.7 . . ?
C2 B3 B4 103.19(10) . . ?
C2 B3 B8 60.14(8) . . ?
C2 B3 B9 107.19(10) . . ?
B4 B3 H3 123.7 . . ?
B8 B3 C1 105.00(10) . . ?
B8 B3 H3 120.9 . . ?
B8 B3 B4 108.23(10) . . ?
B8 B3 B9 61.53(9) . . ?
B9 B3 H3 121.7 . . ?
B9 B3 B4 60.20(8) . . ?
O1 B4 C1 100.27(10) . . ?
O1 B4 B3 110.86(10) . . ?
O1 B4 B5 113.03(11) . . ?
O1 B4 B9 137.46(11) . . ?
O1 B4 B10 139.93(11) . . ?
C1 B4 B3 60.73(8) . . ?
C1 B4 B5 59.33(8) . . ?
C1 B4 B9 106.66(10) . . ?
C1 B4 B10 105.93(10) . . ?
B3 B4 B5 109.47(10) . . ?
B9 B4 B3 59.05(8) . . ?
B9 B4 B5 108.96(10) . . ?
B10 B4 B3 108.29(10) . . ?
B10 B4 B5 59.58(8) . . ?
B10 B4 B9 61.07(8) . . ?
C1 B5 B4 56.46(7) . . ?
C1 B5 H5 125.9 . . ?
C1 B5 B6 58.96(8) . . ?
C1 B5 B10 103.90(10) . . ?
C1 B5 B11 105.06(10) . . ?
B4 B5 H5 122.8 . . ?
B6 B5 B4 106.89(10) . . ?
B6 B5 H5 120.7 . . ?
B6 B5 B10 110.15(11) . . ?
B10 B5 B4 59.85(8) . . ?
B10 B5 H5 121.3 . . ?
B11 B5 B4 108.30(10) . . ?
B11 B5 H5 121.2 . . ?
B11 B5 B6 60.91(9) . . ?
B11 B5 B10 61.69(9) . . ?
C1 B6 C2 57.10(8) . . ?
C1 B6 B5 58.82(8) . . ?
C1 B6 H6 125.1 . . ?
C1 B6 B7 103.24(11) . . ?
C1 B6 B11 103.53(10) . . ?
C2 B6 B5 104.85(10) . . ?
C2 B6 H6 124.5 . . ?
C2 B6 B7 57.90(9) . . ?
C2 B6 B11 104.15(11) . . ?
B5 B6 H6 122.4 . . ?
B5 B6 B7 106.80(11) . . ?
B5 B6 B11 59.05(9) . . ?
B7 B6 H6 123.1 . . ?
B7 B6 B11 59.78(9) . . ?
B11 B6 H6 123.7 . . ?
C2 B7 B6 59.55(9) . . ?
C2 B7 H7 124.0 . . ?
C2 B7 B8 59.59(9) . . ?
C2 B7 B11 105.70(10) . . ?
C2 B7 B12 104.79(11) . . ?
B6 B7 H7 120.7 . . ?
B6 B7 B12 108.15(11) . . ?
B8 B7 B6 109.57(11) . . ?
B8 B7 H7 120.8 . . ?
B8 B7 B11 108.55(11) . . ?
B8 B7 B12 59.42(9) . . ?
B11 B7 B6 60.16(9) . . ?
B11 B7 H7 122.0 . . ?
B11 B7 B12 60.09(9) . . ?
B12 B7 H7 122.8 . . ?
C2 B8 B3 58.68(8) . . ?
C2 B8 B7 58.13(9) . . ?
C2 B8 H8 125.1 . . ?
C2 B8 B9 104.57(10) . . ?
C2 B8 B12 104.78(11) . . ?
B3 B8 B7 107.74(11) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 59.57(8) . . ?
B3 B8 B12 107.89(11) . . ?
B7 B8 H8 121.2 . . ?
B7 B8 B9 108.87(11) . . ?
B9 B8 H8 122.1 . . ?
B12 B8 B7 60.85(9) . . ?
B12 B8 H8 122.0 . . ?
B12 B8 B9 60.37(9) . . ?
B3 B9 B4 60.75(8) . . ?
B3 B9 B8 58.90(9) . . ?
B3 B9 H9 121.7 . . ?
B3 B9 B10 108.33(10) . . ?
B3 B9 B12 106.38(11) . . ?
B4 B9 B8 106.62(10) . . ?
B4 B9 H9 122.4 . . ?
B4 B9 B10 59.43(8) . . ?
B4 B9 B12 105.93(10) . . ?
B8 B9 H9 122.8 . . ?
B8 B9 B10 107.01(11) . . ?
B10 B9 H9 121.8 . . ?
B12 B9 B8 59.14(9) . . ?
B12 B9 H9 123.2 . . ?
B12 B9 B10 59.39(8) . . ?
B4 B10 B9 59.50(8) . . ?
B4 B10 H10 122.6 . . ?
B4 B10 B11 106.44(10) . . ?
B4 B10 B12 106.34(10) . . ?
B5 B10 B4 60.58(8) . . ?
B5 B10 B9 108.50(10) . . ?
B5 B10 H10 121.9 . . ?
B5 B10 B11 58.57(8) . . ?
B5 B10 B12 106.74(10) . . ?
B9 B10 H10 121.4 . . ?
B11 B10 B9 107.77(11) . . ?
B11 B10 H10 122.6 . . ?
B12 B10 B9 59.84(8) . . ?
B12 B10 H10 122.6 . . ?
B12 B10 B11 59.77(9) . . ?
B5 B11 B6 60.04(9) . . ?
B5 B11 B7 107.81(11) . . ?
B5 B11 B10 59.75(8) . . ?
B5 B11 H11 122.0 . . ?
B5 B11 B12 107.42(10) . . ?
B6 B11 B10 107.93(10) . . ?
B6 B11 H11 121.5 . . ?
B6 B11 B12 108.32(11) . . ?
B7 B11 B6 60.06(9) . . ?
B7 B11 B10 107.77(11) . . ?
B7 B11 H11 121.6 . . ?
B7 B11 B12 60.40(9) . . ?
B10 B11 H11 122.1 . . ?
B12 B11 B10 59.43(8) . . ?
B12 B11 H11 121.8 . . ?
B7 B12 H12 122.3 . . ?
B8 B12 B7 59.73(9) . . ?
B8 B12 B9 60.49(9) . . ?
B8 B12 B10 109.19(10) . . ?
B8 B12 B11 108.33(11) . . ?
B8 B12 H12 121.3 . . ?
B9 B12 B7 108.08(10) . . ?
B9 B12 H12 121.0 . . ?
B10 B12 B7 108.14(11) . . ?
B10 B12 B9 60.78(8) . . ?
B10 B12 B11 60.80(9) . . ?
B10 B12 H12 120.9 . . ?
B11 B12 B7 59.50(9) . . ?
B11 B12 B9 109.34(10) . . ?
B11 B12 H12 121.3 . . ?

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
O1 C3 C4 C5 -143.85(11) . . . . ?
O1 C3 C4 C9 92.21(13) . . . . ?
O1 B4 B5 C1 88.47(11) . . . . ?
O1 B4 B5 B6 120.50(12) . . . . ?
O1 B4 B5 B10 -135.62(12) . . . . ?
O1 B4 B5 B11 -175.27(11) . . . . ?
O1 B4 B9 B3 -87.74(17) . . . . ?
O1 B4 B9 B8 -126.02(16) . . . . ?
O1 B4 B9 B10 133.71(17) . . . . ?
O1 B4 B9 B12 172.10(14) . . . . ?
O1 B4 B10 B5 90.38(18) . . . . ?
O1 B4 B10 B9 -130.60(18) . . . . ?
O1 B4 B10 B11 128.13(16) . . . . ?
O1 B4 B10 B12 -169.29(15) . . . . ?
N1 C1 C2 B3 94.93(14) . . . . ?
N1 C1 C2 B6 -118.09(14) . . . . ?
N1 C1 C2 B7 -158.41(12) . . . . ?
N1 C1 C2 B8 134.76(13) . . . . ?
N1 C1 B3 C2 -122.37(11) . . . . ?
N1 C1 B3 B4 97.54(11) . . . . ?
N1 C1 B3 B8 -160.35(10) . . . . ?
N1 C1 B3 B9 135.91(10) . . . . ?
N1 C1 B4 O1 1.91(12) . . . . ?
N1 C1 B4 B3 -106.35(11) . . . . ?
N1 C1 B4 B5 112.69(11) . . . . ?
N1 C1 B4 B9 -144.79(10) . . . . ?
N1 C1 B4 B10 151.29(10) . . . . ?
N1 C1 B5 B4 -95.41(11) . . . . ?
N1 C1 B5 B6 120.92(12) . . . . ?
N1 C1 B5 B10 -133.70(11) . . . . ?
N1 C1 B5 B11 162.36(10) . . . . ?
N1 C1 B6 C2 117.81(14) . . . . ?
N1 C1 B6 B5 -103.74(14) . . . . ?
N1 C1 B6 B7 154.44(12) . . . . ?
N1 C1 B6 B11 -143.92(13) . . . . ?
N1 C3 C4 C5 39.35(18) . . . . ?
N1 C3 C4 C9 -84.58(16) . . . . ?
C1 N1 C3 O1 0.01(16) . . . . ?
C1 N1 C3 C4 176.64(12) . . . . ?
C1 C2 B3 B4 33.08(9) . . . . ?
C1 C2 B3 B8 136.73(10) . . . . ?
C1 C2 B3 B9 95.58(11) . . . . ?
C1 C2 B6 B5 -35.95(9) . . . . ?
C1 C2 B6 B7 -136.72(11) . . . . ?
C1 C2 B6 B11 -97.14(11) . . . . ?
C1 C2 B7 B6 39.57(10) . . . . ?
C1 C2 B7 B8 -103.13(11) . . . . ?
C1 C2 B7 B11 -0.53(14) . . . . ?
C1 C2 B7 B12 -63.05(13) . . . . ?
C1 C2 B8 B3 -40.56(10) . . . . ?
C1 C2 B8 B7 102.43(11) . . . . ?
C1 C2 B8 B9 -0.98(14) . . . . ?
C1 C2 B8 B12 61.65(13) . . . . ?
C1 B3 B4 O1 -90.30(11) . . . . ?
C1 B3 B4 B5 35.07(9) . . . . ?
C1 B3 B4 B9 136.01(10) . . . . ?
C1 B3 B4 B10 98.40(11) . . . . ?
C1 B3 B8 C2 36.53(9) . . . . ?
C1 B3 B8 B7 4.07(14) . . . . ?
C1 B3 B8 B9 -97.81(11) . . . . ?
C1 B3 B8 B12 -60.20(13) . . . . ?
C1 B3 B9 B4 -36.33(9) . . . . ?
C1 B3 B9 B8 99.78(11) . . . . ?
C1 B3 B9 B10 0.57(13) . . . . ?
C1 B3 B9 B12 63.07(12) . . . . ?
C1 B4 B5 B6 32.03(9) . . . . ?
C1 B4 B5 B10 135.91(10) . . . . ?
C1 B4 B5 B11 96.26(11) . . . . ?
C1 B4 B9 B3 39.23(9) . . . . ?
C1 B4 B9 B8 0.95(13) . . . . ?
C1 B4 B9 B10 -99.32(11) . . . . ?
C1 B4 B9 B12 -60.92(12) . . . . ?
C1 B4 B10 B5 -38.49(9) . . . . ?
C1 B4 B10 B9 100.54(11) . . . . ?
C1 B4 B10 B11 -0.74(13) . . . . ?
C1 B4 B10 B12 61.84(13) . . . . ?
C1 B5 B6 C2 35.18(9) . . . . ?
C1 B5 B6 B7 95.56(11) . . . . ?
C1 B5 B6 B11 132.99(11) . . . . ?
C1 B5 B10 B4 36.68(9) . . . . ?
C1 B5 B10 B9 0.11(13) . . . . ?
C1 B5 B10 B11 -99.83(11) . . . . ?
C1 B5 B10 B12 -62.97(12) . . . . ?
C1 B5 B11 B6 -40.47(10) . . . . ?
C1 B5 B11 B7 -2.68(14) . . . . ?
C1 B5 B11 B10 97.90(11) . . . . ?
C1 B5 B11 B12 61.03(13) . . . . ?
C1 B6 B7 C2 -36.25(9) . . . . ?
C1 B6 B7 B8 -2.57(14) . . . . ?
C1 B6 B7 B11 98.11(11) . . . . ?
C1 B6 B7 B12 60.58(13) . . . . ?
C1 B6 B11 B5 40.06(9) . . . . ?
C1 B6 B11 B7 -97.61(11) . . . . ?
C1 B6 B11 B10 2.97(14) . . . . ?
C1 B6 B11 B12 -59.90(13) . . . . ?
C2 C1 B3 B4 -140.09(10) . . . . ?
C2 C1 B3 B8 -37.98(9) . . . . ?
C2 C1 B3 B9 -101.73(11) . . . . ?
C2 C1 B4 O1 145.08(10) . . . . ?
C2 C1 B4 B3 36.82(10) . . . . ?
C2 C1 B4 B5 -104.14(11) . . . . ?
C2 C1 B4 B9 -1.62(13) . . . . ?
C2 C1 B4 B10 -65.54(13) . . . . ?
C2 C1 B5 B4 104.67(11) . . . . ?
C2 C1 B5 B6 -39.01(10) . . . . ?
C2 C1 B5 B10 66.37(12) . . . . ?
C2 C1 B5 B11 2.44(14) . . . . ?
C2 C1 B6 B5 138.44(11) . . . . ?
C2 C1 B6 B7 36.63(10) . . . . ?
C2 C1 B6 B11 98.26(11) . . . . ?
C2 B3 B4 O1 -123.86(11) . . . . ?
C2 B3 B4 C1 -33.56(9) . . . . ?
C2 B3 B4 B5 1.51(13) . . . . ?
C2 B3 B4 B9 102.45(11) . . . . ?
C2 B3 B4 B10 64.84(12) . . . . ?
C2 B3 B8 B7 -32.46(10) . . . . ?
C2 B3 B8 B9 -134.34(11) . . . . ?
C2 B3 B8 B12 -96.74(12) . . . . ?
C2 B3 B9 B4 -95.63(11) . . . . ?
C2 B3 B9 B8 40.48(10) . . . . ?
C2 B3 B9 B10 -58.73(13) . . . . ?
C2 B3 B9 B12 3.77(13) . . . . ?
C2 B6 B7 B8 33.68(10) . . . . ?
C2 B6 B7 B11 134.36(11) . . . . ?
C2 B6 B7 B12 96.83(12) . . . . ?
C2 B6 B11 B5 99.03(11) . . . . ?
C2 B6 B11 B7 -38.65(10) . . . . ?
C2 B6 B11 B10 61.94(13) . . . . ?
C2 B6 B11 B12 -0.94(13) . . . . ?
C2 B7 B8 B3 32.68(10) . . . . ?
C2 B7 B8 B9 95.77(11) . . . . ?
C2 B7 B8 B12 133.69(11) . . . . ?
C2 B7 B11 B5 2.02(14) . . . . ?
C2 B7 B11 B6 39.81(10) . . . . ?
C2 B7 B11 B10 -61.06(13) . . . . ?
C2 B7 B11 B12 -98.29(12) . . . . ?
C2 B7 B12 B8 -40.17(10) . . . . ?
C2 B7 B12 B9 -2.39(14) . . . . ?
C2 B7 B12 B10 61.92(14) . . . . ?
C2 B7 B12 B11 99.85(11) . . . . ?
C2 B8 B9 B3 -39.14(10) . . . . ?
C2 B8 B9 B4 0.00(13) . . . . ?
C2 B8 B9 B10 62.37(12) . . . . ?
C2 B8 B9 B12 98.94(11) . . . . ?
C2 B8 B12 B7 39.43(10) . . . . ?
C2 B8 B12 B9 -98.58(11) . . . . ?
C2 B8 B12 B10 -60.86(13) . . . . ?
C2 B8 B12 B11 3.74(14) . . . . ?
C3 O1 B4 C1 -1.86(12) . . . . ?
C3 O1 B4 B3 60.58(13) . . . . ?
C3 O1 B4 B5 -62.77(13) . . . . ?
C3 O1 B4 B9 127.08(15) . . . . ?
C3 O1 B4 B10 -132.31(16) . . . . ?
C3 N1 C1 C2 -136.39(13) . . . . ?
C3 N1 C1 B3 -68.28(13) . . . . ?
C3 N1 C1 B4 -1.22(13) . . . . ?
C3 N1 C1 B5 67.48(13) . . . . ?
C3 N1 C1 B6 142.03(13) . . . . ?
C3 C4 C5 C6 177.01(11) . . . . ?
C3 C4 C9 C8 -175.19(12) . . . . ?
C4 C5 C6 C7 57.71(16) . . . . ?
C5 C4 C9 C8 58.65(15) . . . . ?
C5 C6 C7 C8 -55.08(17) . . . . ?
C6 C7 C8 C9 54.08(18) . . . . ?
C7 C8 C9 C4 -55.50(17) . . . . ?
C9 C4 C5 C6 -59.61(14) . . . . ?
B3 C1 C2 B6 146.97(11) . . . . ?
B3 C1 C2 B7 106.66(12) . . . . ?
B3 C1 C2 B8 39.82(10) . . . . ?
B3 C1 B4 O1 108.26(11) . . . . ?
B3 C1 B4 B5 -140.96(10) . . . . ?
B3 C1 B4 B9 -38.44(9) . . . . ?
B3 C1 B4 B10 -102.36(11) . . . . ?
B3 C1 B5 B4 38.57(10) . . . . ?
B3 C1 B5 B6 -105.11(11) . . . . ?
B3 C1 B5 B10 0.27(13) . . . . ?
B3 C1 B5 B11 -63.66(13) . . . . ?
B3 C1 B6 C2 -31.19(10) . . . . ?
B3 C1 B6 B5 107.25(11) . . . . ?
B3 C1 B6 B7 5.44(14) . . . . ?
B3 C1 B6 B11 67.07(13) . . . . ?
B3 C2 B6 C1 32.47(10) . . . . ?
B3 C2 B6 B5 -3.48(14) . . . . ?
B3 C2 B6 B7 -104.25(12) . . . . ?
B3 C2 B6 B11 -64.67(13) . . . . ?
B3 C2 B7 B6 107.66(12) . . . . ?
B3 C2 B7 B8 -35.04(11) . . . . ?
B3 C2 B7 B11 67.56(14) . . . . ?
B3 C2 B7 B12 5.04(15) . . . . ?
B3 C2 B8 B7 142.99(11) . . . . ?
B3 C2 B8 B9 39.58(10) . . . . ?
B3 C2 B8 B12 102.21(11) . . . . ?
B3 B4 B5 C1 -35.64(9) . . . . ?
B3 B4 B5 B6 -3.61(13) . . . . ?
B3 B4 B5 B10 100.27(11) . . . . ?
B3 B4 B5 B11 60.62(13) . . . . ?
B3 B4 B9 B8 -38.28(10) . . . . ?
B3 B4 B9 B10 -138.55(11) . . . . ?
B3 B4 B9 B12 -100.15(11) . . . . ?
B3 B4 B10 B5 -102.31(11) . . . . ?
B3 B4 B10 B9 36.72(10) . . . . ?
B3 B4 B10 B11 -64.56(13) . . . . ?
B3 B4 B10 B12 -1.98(13) . . . . ?
B3 B8 B9 B4 39.14(10) . . . . ?
B3 B8 B9 B10 101.51(11) . . . . ?
B3 B8 B9 B12 138.08(11) . . . . ?
B3 B8 B12 B7 100.75(12) . . . . ?
B3 B8 B12 B9 -37.25(10) . . . . ?
B3 B8 B12 B10 0.47(15) . . . . ?
B3 B8 B12 B11 65.07(14) . . . . ?
B3 B9 B10 B4 -37.48(10) . . . . ?
B3 B9 B10 B5 -0.45(14) . . . . ?
B3 B9 B10 B11 61.50(13) . . . . ?
B3 B9 B10 B12 98.58(11) . . . . ?
B3 B9 B12 B7 -0.83(14) . . . . ?
B3 B9 B12 B8 36.60(10) . . . . ?
B3 B9 B12 B10 -101.95(11) . . . . ?
B3 B9 B12 B11 -64.02(13) . . . . ?
B4 O1 C3 N1 1.40(16) . . . . ?
B4 O1 C3 C4 -175.59(11) . . . . ?
B4 C1 C2 B3 -38.14(10) . . . . ?
B4 C1 C2 B6 108.84(11) . . . . ?
B4 C1 C2 B7 68.52(13) . . . . ?
B4 C1 C2 B8 1.69(14) . . . . ?
B4 C1 B3 C2 140.09(10) . . . . ?
B4 C1 B3 B8 102.11(11) . . . . ?
B4 C1 B3 B9 38.37(9) . . . . ?
B4 C1 B5 B6 -143.68(11) . . . . ?
B4 C1 B5 B10 -38.30(9) . . . . ?
B4 C1 B5 B11 -102.23(11) . . . . ?
B4 C1 B6 C2 -102.03(12) . . . . ?
B4 C1 B6 B5 36.41(11) . . . . ?
B4 C1 B6 B7 -65.40(14) . . . . ?
B4 C1 B6 B11 -3.77(15) . . . . ?
B4 B3 B8 C2 95.04(11) . . . . ?
B4 B3 B8 B7 62.57(13) . . . . ?
B4 B3 B8 B9 -39.30(10) . . . . ?
B4 B3 B8 B12 -1.70(14) . . . . ?
B4 B3 B9 B8 136.11(11) . . . . ?
B4 B3 B9 B10 36.90(10) . . . . ?
B4 B3 B9 B12 99.40(11) . . . . ?
B4 B5 B6 C1 -31.06(9) . . . . ?
B4 B5 B6 C2 4.12(13) . . . . ?
B4 B5 B6 B7 64.50(13) . . . . ?
B4 B5 B6 B11 101.93(11) . . . . ?
B4 B5 B10 B9 -36.57(9) . . . . ?
B4 B5 B10 B11 -136.52(11) . . . . ?
B4 B5 B10 B12 -99.65(11) . . . . ?
B4 B5 B11 B6 -99.56(11) . . . . ?
B4 B5 B11 B7 -61.77(14) . . . . ?
B4 B5 B11 B10 38.81(10) . . . . ?
B4 B5 B11 B12 1.94(14) . . . . ?
B4 B9 B10 B5 37.03(10) . . . . ?
B4 B9 B10 B11 98.98(11) . . . . ?
B4 B9 B10 B12 136.06(11) . . . . ?
B4 B9 B12 B7 62.70(13) . . . . ?
B4 B9 B12 B8 100.13(11) . . . . ?
B4 B9 B12 B10 -38.41(10) . . . . ?
B4 B9 B12 B11 -0.48(14) . . . . ?
B4 B10 B11 B5 -38.68(10) . . . . ?
B4 B10 B11 B6 -1.46(14) . . . . ?
B4 B10 B11 B7 61.98(13) . . . . ?
B4 B10 B11 B12 99.65(11) . . . . ?
B4 B10 B12 B7 -62.46(13) . . . . ?
B4 B10 B12 B8 0.95(14) . . . . ?
B4 B10 B12 B9 38.54(10) . . . . ?
B4 B10 B12 B11 -99.82(11) . . . . ?
B5 C1 C2 B3 -107.88(11) . . . . ?
B5 C1 C2 B6 39.10(10) . . . . ?
B5 C1 C2 B7 -1.22(14) . . . . ?
B5 C1 C2 B8 -68.05(13) . . . . ?
B5 C1 B3 C2 101.19(11) . . . . ?
B5 C1 B3 B4 -38.91(10) . . . . ?
B5 C1 B3 B8 63.21(13) . . . . ?
B5 C1 B3 B9 -0.54(14) . . . . ?
B5 C1 B4 O1 -110.78(11) . . . . ?
B5 C1 B4 B3 140.96(10) . . . . ?
B5 C1 B4 B9 102.52(11) . . . . ?
B5 C1 B4 B10 38.60(10) . . . . ?
B5 C1 B6 C2 -138.44(11) . . . . ?
B5 C1 B6 B7 -101.81(11) . . . . ?
B5 C1 B6 B11 -40.18(10) . . . . ?
B5 B4 B9 B3 101.83(11) . . . . ?
B5 B4 B9 B8 63.55(13) . . . . ?
B5 B4 B9 B10 -36.72(10) . . . . ?
B5 B4 B9 B12 1.68(13) . . . . ?
B5 B4 B10 B9 139.03(11) . . . . ?
B5 B4 B10 B11 37.75(10) . . . . ?
B5 B4 B10 B12 100.33(11) . . . . ?
B5 B6 B7 C2 -97.27(11) . . . . ?
B5 B6 B7 B8 -63.58(14) . . . . ?
B5 B6 B7 B11 37.10(10) . . . . ?
B5 B6 B7 B12 -0.44(14) . . . . ?
B5 B6 B11 B7 -137.68(11) . . . . ?
B5 B6 B11 B10 -37.09(10) . . . . ?
B5 B6 B11 B12 -99.97(11) . . . . ?
B5 B10 B11 B6 37.22(10) . . . . ?
B5 B10 B11 B7 100.66(11) . . . . ?
B5 B10 B11 B12 138.32(11) . . . . ?
B5 B10 B12 B7 1.03(14) . . . . ?
B5 B10 B12 B8 64.44(13) . . . . ?
B5 B10 B12 B9 102.03(11) . . . . ?
B5 B10 B12 B11 -36.33(10) . . . . ?
B5 B11 B12 B7 -100.99(12) . . . . ?
B5 B11 B12 B8 -65.21(14) . . . . ?
B5 B11 B12 B9 -0.91(15) . . . . ?
B5 B11 B12 B10 37.01(10) . . . . ?
B6 C1 C2 B3 -146.97(11) . . . . ?
B6 C1 C2 B7 -40.32(11) . . . . ?
B6 C1 C2 B8 -107.15(12) . . . . ?
B6 C1 B3 C2 31.82(10) . . . . ?
B6 C1 B3 B4 -108.27(11) . . . . ?
B6 C1 B3 B8 -6.16(14) . . . . ?
B6 C1 B3 B9 -69.91(13) . . . . ?
B6 C1 B4 O1 -146.46(11) . . . . ?
B6 C1 B4 B3 105.28(12) . . . . ?
B6 C1 B4 B5 -35.68(11) . . . . ?
B6 C1 B4 B9 66.84(13) . . . . ?
B6 C1 B4 B10 2.92(14) . . . . ?
B6 C1 B5 B4 143.68(11) . . . . ?
B6 C1 B5 B10 105.38(11) . . . . ?
B6 C1 B5 B11 41.45(10) . . . . ?
B6 C2 B3 C1 -31.82(10) . . . . ?
B6 C2 B3 B4 1.25(14) . . . . ?
B6 C2 B3 B8 104.91(12) . . . . ?
B6 C2 B3 B9 63.75(14) . . . . ?
B6 C2 B7 B8 -142.70(11) . . . . ?
B6 C2 B7 B11 -40.10(10) . . . . ?
B6 C2 B7 B12 -102.62(12) . . . . ?
B6 C2 B8 B3 -106.85(11) . . . . ?
B6 C2 B8 B7 36.14(11) . . . . ?
B6 C2 B8 B9 -67.27(13) . . . . ?
B6 C2 B8 B12 -4.64(14) . . . . ?
B6 B5 B10 B4 98.33(11) . . . . ?
B6 B5 B10 B9 61.76(13) . . . . ?
B6 B5 B10 B11 -38.19(10) . . . . ?
B6 B5 B10 B12 -1.33(14) . . . . ?
B6 B5 B11 B7 37.79(11) . . . . ?
B6 B5 B11 B10 138.37(11) . . . . ?
B6 B5 B11 B12 101.50(12) . . . . ?
B6 B7 B8 C2 -33.67(10) . . . . ?
B6 B7 B8 B3 -0.99(15) . . . . ?
B6 B7 B8 B9 62.10(14) . . . . ?
B6 B7 B8 B12 100.02(12) . . . . ?
B6 B7 B11 B5 -37.79(10) . . . . ?
B6 B7 B11 B10 -100.87(11) . . . . ?
B6 B7 B11 B12 -138.10(11) . . . . ?
B6 B7 B12 B8 -102.45(12) . . . . ?
B6 B7 B12 B9 -64.68(14) . . . . ?
B6 B7 B12 B10 -0.37(14) . . . . ?
B6 B7 B12 B11 37.56(10) . . . . ?
B6 B11 B12 B7 -37.56(10) . . . . ?
B6 B11 B12 B8 -1.78(14) . . . . ?
B6 B11 B12 B9 62.51(14) . . . . ?
B6 B11 B12 B10 100.43(11) . . . . ?
B7 C2 B3 C1 -101.27(12) . . . . ?
B7 C2 B3 B4 -68.19(13) . . . . ?
B7 C2 B3 B8 35.46(11) . . . . ?
B7 C2 B3 B9 -5.69(15) . . . . ?
B7 C2 B6 C1 136.72(11) . . . . ?
B7 C2 B6 B5 100.76(11) . . . . ?
B7 C2 B6 B11 39.57(10) . . . . ?
B7 C2 B8 B3 -142.99(11) . . . . ?
B7 C2 B8 B9 -103.41(12) . . . . ?
B7 C2 B8 B12 -40.78(10) . . . . ?
B7 B6 B11 B5 137.68(11) . . . . ?
B7 B6 B11 B10 100.59(12) . . . . ?
B7 B6 B11 B12 37.71(10) . . . . ?
B7 B8 B9 B3 -99.95(12) . . . . ?
B7 B8 B9 B4 -60.80(13) . . . . ?
B7 B8 B9 B10 1.56(14) . . . . ?
B7 B8 B9 B12 38.13(10) . . . . ?
B7 B8 B12 B9 -138.01(11) . . . . ?
B7 B8 B12 B10 -100.29(12) . . . . ?
B7 B8 B12 B11 -35.68(10) . . . . ?
B7 B11 B12 B8 35.78(10) . . . . ?
B7 B11 B12 B9 100.08(12) . . . . ?
B7 B11 B12 B10 138.00(11) . . . . ?
B8 C2 B3 C1 -136.73(10) . . . . ?
B8 C2 B3 B4 -103.65(11) . . . . ?
B8 C2 B3 B9 -41.16(10) . . . . ?
B8 C2 B6 C1 100.68(11) . . . . ?
B8 C2 B6 B5 64.73(13) . . . . ?
B8 C2 B6 B7 -36.04(11) . . . . ?
B8 C2 B6 B11 3.54(14) . . . . ?
B8 C2 B7 B6 142.70(11) . . . . ?
B8 C2 B7 B11 102.60(12) . . . . ?
B8 C2 B7 B12 40.08(10) . . . . ?
B8 B3 B4 O1 173.61(11) . . . . ?
B8 B3 B4 C1 -96.09(11) . . . . ?
B8 B3 B4 B5 -61.02(13) . . . . ?
B8 B3 B4 B9 39.92(10) . . . . ?
B8 B3 B4 B10 2.31(14) . . . . ?
B8 B3 B9 B4 -136.11(11) . . . . ?
B8 B3 B9 B10 -99.21(11) . . . . ?
B8 B3 B9 B12 -36.71(10) . . . . ?
B8 B7 B11 B5 64.61(14) . . . . ?
B8 B7 B11 B6 102.40(12) . . . . ?
B8 B7 B11 B10 1.53(14) . . . . ?
B8 B7 B11 B12 -35.70(10) . . . . ?
B8 B7 B12 B9 37.77(10) . . . . ?
B8 B7 B12 B10 102.08(11) . . . . ?
B8 B7 B12 B11 140.01(11) . . . . ?
B8 B9 B10 B4 -99.59(11) . . . . ?
B8 B9 B10 B5 -62.56(12) . . . . ?
B8 B9 B10 B11 -0.61(13) . . . . ?
B8 B9 B10 B12 36.46(10) . . . . ?
B8 B9 B12 B7 -37.43(10) . . . . ?
B8 B9 B12 B10 -138.55(11) . . . . ?
B8 B9 B12 B11 -100.62(12) . . . . ?
B9 B3 B4 O1 133.69(12) . . . . ?
B9 B3 B4 C1 -136.01(10) . . . . ?
B9 B3 B4 B5 -100.94(11) . . . . ?
B9 B3 B4 B10 -37.61(10) . . . . ?
B9 B3 B8 C2 134.34(11) . . . . ?
B9 B3 B8 B7 101.88(12) . . . . ?
B9 B3 B8 B12 37.60(10) . . . . ?
B9 B4 B5 C1 -98.55(11) . . . . ?
B9 B4 B5 B6 -66.52(13) . . . . ?
B9 B4 B5 B10 37.36(10) . . . . ?
B9 B4 B5 B11 -2.29(14) . . . . ?
B9 B4 B10 B5 -139.03(11) . . . . ?
B9 B4 B10 B11 -101.28(11) . . . . ?
B9 B4 B10 B12 -38.70(10) . . . . ?
B9 B8 B12 B7 138.01(11) . . . . ?
B9 B8 B12 B10 37.72(10) . . . . ?
B9 B8 B12 B11 102.32(11) . . . . ?
B9 B10 B11 B5 -101.22(11) . . . . ?
B9 B10 B11 B6 -64.00(13) . . . . ?
B9 B10 B11 B7 -0.56(13) . . . . ?
B9 B10 B11 B12 37.10(10) . . . . ?
B9 B10 B12 B7 -101.00(11) . . . . ?
B9 B10 B12 B8 -37.59(10) . . . . ?
B9 B10 B12 B11 -138.36(11) . . . . ?
B10 B4 B5 C1 -135.91(10) . . . . ?
B10 B4 B5 B6 -103.88(11) . . . . ?
B10 B4 B5 B11 -39.65(10) . . . . ?
B10 B4 B9 B3 138.55(11) . . . . ?
B10 B4 B9 B8 100.27(11) . . . . ?
B10 B4 B9 B12 38.40(10) . . . . ?
B10 B5 B6 C1 -94.46(11) . . . . ?
B10 B5 B6 C2 -59.28(13) . . . . ?
B10 B5 B6 B7 1.10(14) . . . . ?
B10 B5 B6 B11 38.53(10) . . . . ?
B10 B5 B11 B6 -138.37(11) . . . . ?
B10 B5 B11 B7 -100.58(12) . . . . ?
B10 B5 B11 B12 -36.87(10) . . . . ?
B10 B9 B12 B7 101.11(12) . . . . ?
B10 B9 B12 B8 138.55(11) . . . . ?
B10 B9 B12 B11 37.93(10) . . . . ?
B10 B11 B12 B7 -138.00(11) . . . . ?
B10 B11 B12 B8 -102.22(11) . . . . ?
B10 B11 B12 B9 -37.92(10) . . . . ?
B11 B5 B6 C1 -132.99(11) . . . . ?
B11 B5 B6 C2 -97.81(11) . . . . ?
B11 B5 B6 B7 -37.43(10) . . . . ?
B11 B5 B10 B4 136.52(11) . . . . ?
B11 B5 B10 B9 99.95(11) . . . . ?
B11 B5 B10 B12 36.86(10) . . . . ?
B11 B6 B7 C2 -134.36(11) . . . . ?
B11 B6 B7 B8 -100.68(12) . . . . ?
B11 B6 B7 B12 -37.53(10) . . . . ?
B11 B7 B8 C2 -97.70(11) . . . . ?
B11 B7 B8 B3 -65.02(14) . . . . ?
B11 B7 B8 B9 -1.94(14) . . . . ?
B11 B7 B8 B12 35.98(10) . . . . ?
B11 B7 B12 B8 -140.01(11) . . . . ?
B11 B7 B12 B9 -102.24(11) . . . . ?
B11 B7 B12 B10 -37.93(10) . . . . ?
B11 B10 B12 B7 37.36(10) . . . . ?
B11 B10 B12 B8 100.77(12) . . . . ?
B11 B10 B12 B9 138.36(11) . . . . ?
B12 B7 B8 C2 -133.69(11) . . . . ?
B12 B7 B8 B3 -101.01(12) . . . . ?
B12 B7 B8 B9 -37.92(10) . . . . ?
B12 B7 B11 B5 100.31(11) . . . . ?
B12 B7 B11 B6 138.10(11) . . . . ?
B12 B7 B11 B10 37.23(10) . . . . ?
B12 B8 B9 B3 -138.08(11) . . . . ?
B12 B8 B9 B4 -98.94(11) . . . . ?
B12 B8 B9 B10 -36.57(10) . . . . ?
B12 B9 B10 B4 -136.06(11) . . . . ?
B12 B9 B10 B5 -99.02(11) . . . . ?
B12 B9 B10 B11 -37.07(10) . . . . ?
B12 B10 B11 B5 -138.32(11) . . . . ?
B12 B10 B11 B6 -101.10(12) . . . . ?
B12 B10 B11 B7 -37.66(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




