# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1961649'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C9 H16 B10 O'
_chemical_formula_sum            'C9 H16 B10 O'
_chemical_formula_weight         248.47
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   6.6777(10)
_cell_length_b                   7.7245(11)
_cell_length_c                   14.170(2)
_cell_angle_alpha                83.442(3)
_cell_angle_beta                 89.351(3)
_cell_angle_gamma                67.197(3)
_cell_volume                     668.95(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1112
_cell_measurement_temperature    130
_cell_measurement_theta_max      29.76
_cell_measurement_theta_min      2.88
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0461 before and 0.0362 after correction.
The Ratio of minimum to maximum transmission is 0.9058.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2328
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             256.0687
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6776
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      130.0
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9875
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -10
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2321
_reflns_number_total             4034
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.4864
_refine_diff_density_min         -0.5299
_refine_diff_density_rms         0.1182
_refine_ls_d_res_high            0.7003
_refine_ls_d_res_low             7.0701
_refine_ls_goodness_of_fit_ref   1.0572
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.0572
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1660
_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:
 C5(H5), C6(H6), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c)
2.c Boron cage BH refined with riding coordinates:
 B5(H5a), B4(H4), B3(H3), B10(H10), B9(H9), B8(H8a), B7(H7a), B11(H11), B12(H12)
;
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_refinement_flags_posn
O1 O -0.0383(2) 0.46444(18) 0.31131(9) 0.0202(3) Uani 1.000000 .
C1 C 0.3539(3) 0.3824(3) 0.27254(13) 0.0169(4) Uani 1.000000 .
C2 C 0.2220(3) 0.4572(3) 0.16568(13) 0.0193(4) Uani 1.000000 .
C3 C 0.0912(3) 0.6671(3) 0.14046(15) 0.0260(4) Uani 1.000000 .
H3a H -0.0553(8) 0.6999(4) 0.1647(8) 0.0390(7) Uiso 1.000000 GR
H3b H 0.1628(12) 0.7388(3) 0.1691(8) 0.0390(7) Uiso 1.000000 GR
H3c H 0.0818(18) 0.6985(4) 0.07122(15) 0.0390(7) Uiso 1.000000 GR
C4 C 0.2742(3) 0.5265(3) 0.33970(13) 0.0177(4) Uani 1.000000 .
C5 C 0.3860(3) 0.6137(3) 0.38479(14) 0.0212(4) Uani 1.000000 .
H5 H 0.5333(3) 0.5904(3) 0.37144(14) 0.0254(5) Uiso 1.000000 R
C6 C 0.2771(3) 0.7360(3) 0.45002(14) 0.0244(4) Uani 1.000000 .
H6 H 0.3508(3) 0.7972(3) 0.48176(14) 0.0292(5) Uiso 1.000000 R
C7 C 0.0610(3) 0.7699(3) 0.46947(14) 0.0238(4) Uani 1.000000 .
H7 H -0.0095(3) 0.8522(3) 0.51527(14) 0.0285(5) Uiso 1.000000 R
C8 C -0.0534(3) 0.6857(3) 0.42325(14) 0.0218(4) Uani 1.000000 .
H8 H -0.2019(3) 0.7121(3) 0.43533(14) 0.0261(5) Uiso 1.000000 R
C9 C 0.0558(3) 0.5623(3) 0.35908(13) 0.0185(4) Uani 1.000000 .
B6 B 0.1216(3) 0.3413(3) 0.25678(15) 0.0181(4) Uani 1.000000 .
B5 B 0.3601(3) 0.1645(3) 0.31704(16) 0.0190(4) Uani 1.000000 .
H5a H 0.3618(3) 0.1130(3) 0.39431(16) 0.0228(5) Uiso 1.000000 R
B4 B 0.5907(3) 0.1935(3) 0.26686(16) 0.0209(4) Uani 1.000000 .
H4 H 0.7415(3) 0.1629(3) 0.31087(16) 0.0250(5) Uiso 1.000000 R
B3 B 0.5004(3) 0.3835(3) 0.17264(16) 0.0212(4) Uani 1.000000 .
H3 H 0.5895(3) 0.4790(3) 0.15510(16) 0.0255(5) Uiso 1.000000 R
B10 B 0.1256(4) 0.2965(3) 0.13639(15) 0.0209(4) Uani 1.000000 .
H10 H -0.0288(4) 0.3341(3) 0.09379(15) 0.0251(5) Uiso 1.000000 R
B9 B 0.2145(3) 0.1055(3) 0.23066(16) 0.0206(4) Uani 1.000000 .
H9 H 0.1196(3) 0.0155(3) 0.24994(16) 0.0247(5) Uiso 1.000000 R
B8 B 0.5079(3) 0.0121(3) 0.23591(16) 0.0216(4) Uani 1.000000 .
H8a H 0.6068(3) -0.1414(3) 0.25813(16) 0.0260(5) Uiso 1.000000 R
B7 B 0.5974(4) 0.1463(3) 0.14659(16) 0.0224(5) Uani 1.000000 .
H7a H 0.7548(4) 0.0819(3) 0.11048(16) 0.0268(5) Uiso 1.000000 R
B11 B 0.3624(3) 0.3178(3) 0.08471(16) 0.0226(5) Uani 1.000000 .
H11 H 0.3646(3) 0.3671(3) 0.00738(16) 0.0271(5) Uiso 1.000000 R
B12 B 0.3636(3) 0.0911(3) 0.12424(16) 0.0221(4) Uani 1.000000 .
H12 H 0.3668(3) -0.0105(3) 0.07323(16) 0.0265(5) Uiso 1.000000 R


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 C9 1.386(2) . ?
O1 B6 1.416(2) . ?
C1 C2 1.685(3) . ?
C1 C4 1.483(2) . ?
C1 B6 1.721(3) . ?
C1 B5 1.713(3) . ?
C1 B4 1.694(3) . ?
C1 B3 1.713(3) . ?
C2 C3 1.516(3) . ?
C2 B6 1.760(3) . ?
C2 B3 1.721(3) . ?
C2 B10 1.693(3) . ?
C2 B11 1.682(3) . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 C5 1.384(2) . ?
C4 C9 1.405(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(2) . ?
B6 B5 1.791(3) . ?
B6 B10 1.777(3) . ?
B6 B9 1.764(3) . ?
B5 H5a 1.1200 . ?
B5 B4 1.770(3) . ?
B5 B9 1.775(3) . ?
B5 B8 1.750(3) . ?
B4 H4 1.1200 . ?
B4 B3 1.785(3) . ?
B4 B8 1.791(3) . ?
B4 B7 1.780(3) . ?
B3 H3 1.1200 . ?
B3 B7 1.773(3) . ?
B3 B11 1.787(3) . ?
B10 H10 1.1200 . ?
B10 B9 1.790(3) . ?
B10 B11 1.792(3) . ?
B10 B12 1.782(3) . ?
B9 H9 1.1200 . ?
B9 B8 1.805(3) . ?
B9 B12 1.788(3) . ?
B8 H8a 1.1200 . ?
B8 B7 1.788(3) . ?
B8 B12 1.778(3) . ?
B7 H7a 1.1200 . ?
B7 B11 1.772(3) . ?
B7 B12 1.810(3) . ?
B11 H11 1.1200 . ?
B11 B12 1.774(3) . ?
B12 H12 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B6 O1 C9 108.65(13) . . ?
C4 C1 C2 112.55(15) . . ?
B6 C1 C2 62.21(11) . . ?
B6 C1 C4 99.52(14) . . ?
B5 C1 C2 111.40(13) . . ?
B5 C1 C4 114.09(15) . . ?
B5 C1 B6 62.87(11) . . ?
B4 C1 C2 111.39(14) . . ?
B4 C1 C4 132.90(16) . . ?
B4 C1 B6 115.43(14) . . ?
B4 C1 B5 62.59(12) . . ?
B3 C1 C2 60.86(11) . . ?
B3 C1 C4 128.96(15) . . ?
B3 C1 B6 115.23(14) . . ?
B3 C1 B5 114.70(14) . . ?
B3 C1 B4 63.17(13) . . ?
C3 C2 C1 118.34(15) . . ?
B6 C2 C1 59.90(11) . . ?
B6 C2 C3 116.27(15) . . ?
B3 C2 C1 60.37(11) . . ?
B3 C2 C3 117.05(16) . . ?
B3 C2 B6 112.81(14) . . ?
B10 C2 C1 109.67(14) . . ?
B10 C2 C3 120.60(16) . . ?
B10 C2 B6 61.89(12) . . ?
B10 C2 B3 116.06(15) . . ?
B11 C2 C1 110.06(15) . . ?
B11 C2 C3 122.28(17) . . ?
B11 C2 B6 114.15(15) . . ?
B11 C2 B3 63.32(12) . . ?
B11 C2 B10 64.12(12) . . ?
H3a C3 C2 109.5 . . ?
H3b C3 C2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
C5 C4 C1 129.36(16) . . ?
C9 C4 C1 109.82(15) . . ?
C9 C4 C5 120.72(17) . . ?
H5 C5 C4 120.86(11) . . ?
C6 C5 C4 118.28(17) . . ?
C6 C5 H5 120.86(11) . . ?
H6 C6 C5 119.63(11) . . ?
C7 C6 C5 120.74(17) . . ?
C7 C6 H6 119.63(11) . . ?
H7 C7 C6 119.34(11) . . ?
C8 C7 C6 121.31(18) . . ?
C8 C7 H7 119.34(11) . . ?
H8 C8 C7 121.06(11) . . ?
C9 C8 C7 117.89(17) . . ?
C9 C8 H8 121.06(10) . . ?
C4 C9 O1 115.75(15) . . ?
C8 C9 O1 123.21(16) . . ?
C8 C9 C4 121.03(16) . . ?
C1 B6 O1 106.18(14) . . ?
C2 B6 O1 114.30(15) . . ?
C2 B6 C1 57.89(10) . . ?
B5 B6 O1 118.54(16) . . ?
B5 B6 C1 58.35(11) . . ?
B5 B6 C2 104.48(13) . . ?
B10 B6 O1 133.07(17) . . ?
B10 B6 C1 104.28(14) . . ?
B10 B6 C2 57.22(11) . . ?
B10 B6 B5 107.69(15) . . ?
B9 B6 O1 139.15(16) . . ?
B9 B6 C1 104.92(14) . . ?
B9 B6 C2 104.47(14) . . ?
B9 B6 B5 59.87(12) . . ?
B9 B6 B10 60.71(12) . . ?
B6 B5 C1 58.77(11) . . ?
H5a B5 C1 125.26(9) . . ?
H5a B5 B6 121.73(10) . . ?
B4 B5 C1 58.17(11) . . ?
B4 B5 B6 108.32(15) . . ?
B4 B5 H5a 120.53(10) . . ?
B9 B5 C1 104.81(15) . . ?
B9 B5 B6 59.31(12) . . ?
B9 B5 H5a 121.41(10) . . ?
B9 B5 B4 110.37(16) . . ?
B8 B5 C1 105.01(15) . . ?
B8 B5 B6 108.63(16) . . ?
B8 B5 H5a 121.33(11) . . ?
B8 B5 B4 61.17(12) . . ?
B8 B5 B9 61.61(12) . . ?
B5 B4 C1 59.24(11) . . ?
H4 B4 C1 124.73(9) . . ?
H4 B4 B5 121.59(10) . . ?
B3 B4 C1 58.92(12) . . ?
B3 B4 B5 108.49(15) . . ?
B3 B4 H4 121.26(9) . . ?
B8 B4 C1 104.06(14) . . ?
B8 B4 B5 58.87(11) . . ?
B8 B4 H4 122.98(10) . . ?
B8 B4 B3 107.72(15) . . ?
B7 B4 C1 104.37(15) . . ?
B7 B4 B5 107.37(15) . . ?
B7 B4 H4 122.70(10) . . ?
B7 B4 B3 59.66(12) . . ?
B7 B4 B8 60.09(12) . . ?
C2 B3 C1 58.77(11) . . ?
B4 B3 C1 57.90(12) . . ?
B4 B3 C2 105.53(14) . . ?
H3 B3 C1 124.64(9) . . ?
H3 B3 C2 124.16(10) . . ?
H3 B3 B4 122.04(9) . . ?
B7 B3 C1 103.88(15) . . ?
B7 B3 C2 104.09(14) . . ?
B7 B3 B4 60.04(12) . . ?
B7 B3 H3 123.48(10) . . ?
B11 B3 C1 104.07(14) . . ?
B11 B3 C2 57.28(11) . . ?
B11 B3 B4 107.51(15) . . ?
B11 B3 H3 122.99(10) . . ?
B11 B3 B7 59.71(12) . . ?
B6 B10 C2 60.89(11) . . ?
H10 B10 C2 123.90(10) . . ?
H10 B10 B6 121.17(10) . . ?
B9 B10 C2 106.20(15) . . ?
B9 B10 B6 59.30(12) . . ?
B9 B10 H10 122.07(9) . . ?
B11 B10 C2 57.64(11) . . ?
B11 B10 B6 108.13(15) . . ?
B11 B10 H10 122.10(10) . . ?
B11 B10 B9 107.82(15) . . ?
B12 B10 C2 104.26(14) . . ?
B12 B10 B6 107.29(15) . . ?
B12 B10 H10 123.04(10) . . ?
B12 B10 B9 60.08(12) . . ?
B12 B10 B11 59.51(12) . . ?
B5 B9 B6 60.82(12) . . ?
B10 B9 B6 59.99(12) . . ?
B10 B9 B5 107.87(15) . . ?
H9 B9 B6 121.40(9) . . ?
H9 B9 B5 122.29(10) . . ?
H9 B9 B10 121.84(9) . . ?
B8 B9 B6 107.40(14) . . ?
B8 B9 B5 58.54(11) . . ?
B8 B9 B10 107.05(15) . . ?
B8 B9 H9 122.75(10) . . ?
B12 B9 B6 107.57(15) . . ?
B12 B9 B5 106.32(14) . . ?
B12 B9 B10 59.74(13) . . ?
B12 B9 H9 122.53(10) . . ?
B12 B9 B8 59.33(12) . . ?
B4 B8 B5 59.96(12) . . ?
B9 B8 B5 59.85(12) . . ?
B9 B8 B4 108.03(15) . . ?
H8a B8 B5 122.02(11) . . ?
H8a B8 B4 121.81(10) . . ?
H8a B8 B9 121.61(10) . . ?
B7 B8 B5 107.88(15) . . ?
B7 B8 B4 59.63(12) . . ?
B7 B8 B9 108.70(16) . . ?
B7 B8 H8a 121.30(10) . . ?
B12 B8 B5 107.79(16) . . ?
B12 B8 B4 108.33(16) . . ?
B12 B8 B9 59.85(12) . . ?
B12 B8 H8a 121.42(10) . . ?
B12 B8 B7 61.01(12) . . ?
B3 B7 B4 60.31(12) . . ?
B8 B7 B4 60.28(12) . . ?
B8 B7 B3 108.39(15) . . ?
H7a B7 B4 121.49(10) . . ?
H7a B7 B3 121.25(10) . . ?
H7a B7 B8 121.95(10) . . ?
B11 B7 B4 108.38(15) . . ?
B11 B7 B3 60.54(12) . . ?
B11 B7 B8 107.31(15) . . ?
B11 B7 H7a 121.81(10) . . ?
B12 B7 B4 107.43(15) . . ?
B12 B7 B3 107.74(15) . . ?
B12 B7 B8 59.23(12) . . ?
B12 B7 H7a 122.54(10) . . ?
B12 B7 B11 59.34(12) . . ?
B3 B11 C2 59.40(12) . . ?
B10 B11 C2 58.24(11) . . ?
B10 B11 B3 108.07(15) . . ?
B7 B11 C2 105.77(15) . . ?
B7 B11 B3 59.75(12) . . ?
B7 B11 B10 109.10(16) . . ?
H11 B11 C2 124.48(10) . . ?
H11 B11 B3 121.33(10) . . ?
H11 B11 B10 121.54(10) . . ?
H11 B11 B7 121.39(10) . . ?
B12 B11 C2 105.08(15) . . ?
B12 B11 B3 108.75(16) . . ?
B12 B11 B10 59.96(12) . . ?
B12 B11 B7 61.40(12) . . ?
B12 B11 H11 121.75(10) . . ?
B9 B12 B10 60.18(12) . . ?
B8 B12 B10 108.59(15) . . ?
B8 B12 B9 60.83(12) . . ?
B7 B12 B10 107.85(14) . . ?
B7 B12 B9 108.48(15) . . ?
B7 B12 B8 59.76(12) . . ?
B11 B12 B10 60.53(12) . . ?
B11 B12 B9 108.72(15) . . ?
B11 B12 B8 107.67(15) . . ?
B11 B12 B7 59.25(12) . . ?
H12 B12 B10 121.41(10) . . ?
H12 B12 B9 120.97(10) . . ?
H12 B12 B8 121.54(10) . . ?
H12 B12 B7 122.11(10) . . ?
H12 B12 B11 121.79(10) . . ?

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

data_2g
_database_code_depnum_ccdc_archive 'CCDC 1961650'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2016-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H22 B10 O'
_chemical_formula_sum            'C12 H22 B10 O'
_chemical_formula_weight         290.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   6.7025(7)
_cell_length_b                   9.3292(10)
_cell_length_c                   13.3822(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.850(2)
_cell_angle_gamma                90
_cell_volume                     835.74(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3614
_cell_measurement_temperature    130
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0536 before and 0.0345 after correction.
The Ratio of minimum to maximum transmission is 0.9275.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.684
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2302
_reflns_number_total             2736
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+0.2509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All B(H,H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C2, B2}
3. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(B2)
4. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H4A(0.5) H4B(0.5) C2(0.5) H2(0.5) B2(0.5)
 H2A(0.5) H3A(0.5) H3B(0.5) H5A(0.5) H5B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7)
5.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
5.c Boron cage BH refined with riding coordinates:
 B4(H4A), B4(H4B), C2(H2), B2(H2A), B3(H3A), B3(H3B), B5(H5A), B5(H5B),
 B7(H7A), B6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.45275(15) 0.7500 0.52355(7) 0.0223(2) Uani 1 2 d S T P C .
B1 B 0.5412(2) 0.7500 0.42967(12) 0.0201(3) Uani 1 2 d S T P C .
C1 C 0.79642(19) 0.7500 0.45571(10) 0.0173(3) Uani 1 2 d S T P C .
C3 C 0.7992(2) 0.7500 0.56663(10) 0.0175(3) Uani 1 2 d S T P . .
C4 C 0.9600(2) 0.7500 0.63620(11) 0.0211(3) Uani 1 2 d S T P C .
H4 H 1.0933 0.7500 0.6152 0.025 Uiso 1 2 calc RS T P . .
C5 C 0.9213(2) 0.7500 0.73731(11) 0.0226(3) Uani 1 2 d S T P . .
H5 H 1.0305 0.7500 0.7853 0.027 Uiso 1 2 calc RS T P C .
C6 C 0.7257(2) 0.7500 0.77088(10) 0.0201(3) Uani 1 2 d S T P C .
C7 C 0.5647(2) 0.7500 0.69980(10) 0.0191(3) Uani 1 2 d S T P . .
H7 H 0.4310 0.7500 0.7204 0.023 Uiso 1 2 calc RS T P C .
C8 C 0.6039(2) 0.7500 0.59911(10) 0.0178(3) Uani 1 2 d S T P C .
C9 C 0.6948(2) 0.7500 0.88370(11) 0.0245(3) Uani 1 2 d S T P . .
C10 C 0.4724(3) 0.7500 0.90666(13) 0.0416(5) Uani 1 2 d S T P C .
H10A H 0.4081 0.6641 0.8779 0.062 Uiso 0.5 1 calc GR . . . .
H10B H 0.4079 0.8356 0.8775 0.062 Uiso 0.5 1 calc GR . . . .
H10C H 0.4594 0.7504 0.9793 0.062 Uiso 1 2 calc GRS T P . .
C11 C 0.7903(3) 0.88443(19) 0.93050(10) 0.0489(4) Uani 1 1 d . . . . .
H11A H 0.9337 0.8846 0.9194 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.7701 0.8851 1.0025 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.7282 0.9697 0.8996 0.073 Uiso 1 1 calc GR . . . .
B4 B 0.50784(17) 0.65378(13) 0.31565(8) 0.0213(2) Uani 1 1 d . . . . .
H4A H 0.3693 0.5900 0.2974 0.026 Uiso 0.5 1 calc R . . A 1
H4B H 0.3693 0.5900 0.2974 0.026 Uiso 0.5 1 calc R . . B 2
C2 C 0.69274(16) 0.60226(13) 0.40345(8) 0.0222(2) Uani 0.5 1 d . . . C 1
H2 H 0.6744 0.4995 0.4453 0.027 Uiso 0.5 1 calc R . . C 1
B2 B 0.69274(16) 0.60226(13) 0.40345(8) 0.0222(2) Uani 0.5 1 d . . . C 2
H2A H 0.6744 0.4995 0.4453 0.027 Uiso 0.5 1 calc R . . C 2
B3 B 0.93299(17) 0.65424(14) 0.37510(9) 0.0221(2) Uani 1 1 d . . . . .
H3A H 1.0704 0.5910 0.3969 0.027 Uiso 0.5 1 calc R . . C 1
H3B H 1.0704 0.5910 0.3969 0.027 Uiso 0.5 1 calc R . . C 2
B5 B 0.75090(18) 0.59600(15) 0.28060(9) 0.0263(3) Uani 1 1 d . . . . .
H5A H 0.7708 0.4941 0.2380 0.032 Uiso 0.5 1 calc R . . C 1
H5B H 0.7708 0.4941 0.2380 0.032 Uiso 0.5 1 calc R . . C 2
B7 B 0.6377(3) 0.7500 0.22399(13) 0.0256(3) Uani 1 2 d S T P C .
H7A H 0.5828 0.7500 0.1436 0.031 Uiso 1 2 calc RS T P . .
B6 B 0.9017(3) 0.7500 0.26049(13) 0.0281(4) Uani 1 2 d S T P C .
H6 H 1.0206 0.7500 0.2046 0.034 Uiso 1 2 calc RS T P . .


_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 B1 1.4155(18) . ?
O1 C8 1.3952(16) . ?
B1 C1 1.729(2) . ?
B1 B4 1.7749(18) 4_575 ?
B1 B4 1.7749(18) . ?
B1 C2 1.7578(15) . ?
B1 C2 1.7578(15) 4_575 ?
B1 B2 1.7578(15) . ?
B1 B2 1.7578(15) 4_575 ?
C1 C3 1.4835(18) . ?
C1 C2 1.6803(14) 4_575 ?
C1 C2 1.6803(14) . ?
C1 B2 1.6803(14) 4_575 ?
C1 B2 1.6803(14) . ?
C1 B3 1.7023(16) 4_575 ?
C1 B3 1.7023(16) . ?
C3 C4 1.3884(18) . ?
C3 C8 1.4001(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(2) . ?
C6 C7 1.4024(19) . ?
C6 C9 1.534(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.3855(18) . ?
C9 C10 1.537(2) . ?
C9 C11 1.5280(17) . ?
C9 C11 1.5280(17) 4_575 ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
B4 B4 1.795(3) 4_575 ?
B4 H4A 1.1200 . ?
B4 H4B 1.1200 . ?
B4 C2 1.7328(16) . ?
B4 B2 1.7328(16) . ?
B4 B5 1.8001(17) . ?
B4 B7 1.7814(19) . ?
C2 H2 1.1200 . ?
C2 B3 1.7414(16) . ?
C2 B5 1.7093(17) . ?
B2 H2A 1.1200 . ?
B2 B3 1.7414(16) . ?
B2 B5 1.7093(17) . ?
B3 B3 1.787(3) 4_575 ?
B3 H3A 1.1200 . ?
B3 H3B 1.1200 . ?
B3 B5 1.7974(17) . ?
B3 B6 1.7784(19) . ?
B5 H5A 1.1200 . ?
B5 H5B 1.1200 . ?
B5 B7 1.7767(17) . ?
B5 B6 1.7846(17) . ?
B7 B4 1.7815(19) 4_575 ?
B7 B5 1.7767(17) 4_575 ?
B7 H7A 1.1200 . ?
B7 B6 1.812(2) . ?
B6 B3 1.7783(19) 4_575 ?
B6 B5 1.7846(17) 4_575 ?
B6 H6 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 B1 108.80(11) . . ?
O1 B1 C1 105.96(11) . . ?
O1 B1 B4 136.26(9) . . ?
O1 B1 B4 136.26(9) . 4_575 ?
O1 B1 C2 116.67(7) . 4_575 ?
O1 B1 C2 116.67(7) . . ?
O1 B1 B2 116.67(7) . . ?
O1 B1 B2 116.67(7) . 4_575 ?
C1 B1 B4 104.74(9) . . ?
C1 B1 B4 104.74(9) . 4_575 ?
C1 B1 C2 57.62(6) . 4_575 ?
C1 B1 C2 57.62(6) . . ?
C1 B1 B2 57.62(6) . . ?
C1 B1 B2 57.62(6) . 4_575 ?
B4 B1 B4 60.76(9) 4_575 . ?
C2 B1 B4 105.92(9) . 4_575 ?
C2 B1 B4 58.75(6) . . ?
C2 B1 B4 105.92(9) 4_575 . ?
C2 B1 B4 58.75(6) 4_575 4_575 ?
C2 B1 C2 103.27(11) 4_575 . ?
B2 B1 B4 58.75(6) 4_575 4_575 ?
B2 B1 B4 105.92(9) . 4_575 ?
B2 B1 B4 58.75(6) . . ?
B2 B1 B4 105.92(9) 4_575 . ?
B2 B1 B2 103.27(11) 4_575 . ?
C3 C1 B1 99.49(10) . . ?
C3 C1 C2 113.63(7) . . ?
C3 C1 C2 113.63(7) . 4_575 ?
C3 C1 B2 113.63(7) . . ?
C3 C1 B2 113.63(7) . 4_575 ?
C3 C1 B3 130.81(9) . . ?
C3 C1 B3 130.81(9) . 4_575 ?
C2 C1 B1 62.06(6) 4_575 . ?
C2 C1 B1 62.06(6) . . ?
C2 C1 C2 110.22(11) 4_575 . ?
C2 C1 B3 113.01(9) 4_575 . ?
C2 C1 B3 61.97(6) 4_575 4_575 ?
C2 C1 B3 113.01(9) . 4_575 ?
C2 C1 B3 61.97(6) . . ?
B2 C1 B1 62.06(6) . . ?
B2 C1 B1 62.06(6) 4_575 . ?
B2 C1 B2 110.22(11) 4_575 . ?
B2 C1 B3 113.01(9) 4_575 . ?
B2 C1 B3 61.97(6) . . ?
B2 C1 B3 61.97(6) 4_575 4_575 ?
B2 C1 B3 113.01(9) . 4_575 ?
B3 C1 B1 115.48(9) . . ?
B3 C1 B1 115.48(9) 4_575 . ?
B3 C1 B3 63.31(10) 4_575 . ?
C4 C3 C1 129.92(12) . . ?
C4 C3 C8 119.89(13) . . ?
C8 C3 C1 110.19(11) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.45(13) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.19(13) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C9 119.19(13) . . ?
C7 C6 C5 118.76(13) . . ?
C7 C6 C9 122.04(13) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.88(13) . . ?
C8 C7 H7 120.6 . . ?
O1 C8 C3 115.56(12) . . ?
C7 C8 O1 122.62(12) . . ?
C7 C8 C3 121.82(12) . . ?
C6 C9 C10 112.11(13) . . ?
C11 C9 C6 109.21(9) 4_575 . ?
C11 C9 C6 109.22(9) . . ?
C11 C9 C10 107.98(10) 4_575 . ?
C11 C9 C10 107.98(10) . . ?
C11 C9 C11 110.32(17) 4_575 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B1 B4 B4 59.62(5) . 4_575 ?
B1 B4 H4A 121.6 . . ?
B1 B4 H4B 121.6 . . ?
B1 B4 B5 107.36(8) . . ?
B1 B4 B7 106.98(8) . . ?
B4 B4 H4A 122.1 4_575 . ?
B4 B4 H4B 122.1 4_575 . ?
B4 B4 B5 107.42(6) 4_575 . ?
C2 B4 B1 60.13(7) . . ?
C2 B4 B4 106.10(6) . 4_575 ?
C2 B4 H4A 123.9 . . ?
C2 B4 B5 57.83(7) . . ?
C2 B4 B7 104.43(9) . . ?
B2 B4 B1 60.13(7) . . ?
B2 B4 B4 106.10(6) . 4_575 ?
B2 B4 H4B 123.9 . . ?
B2 B4 B5 57.83(7) . . ?
B2 B4 B7 104.43(9) . . ?
B5 B4 H4A 122.4 . . ?
B5 B4 H4B 122.4 . . ?
B7 B4 B4 59.74(5) . 4_575 ?
B7 B4 H4A 123.1 . . ?
B7 B4 H4B 123.1 . . ?
B7 B4 B5 59.48(7) . . ?
B1 C2 H2 119.5 . . ?
C1 C2 B1 60.32(7) . . ?
C1 C2 B4 108.77(9) . . ?
C1 C2 H2 123.2 . . ?
C1 C2 B3 59.64(7) . . ?
C1 C2 B5 108.60(9) . . ?
B4 C2 B1 61.12(7) . . ?
B4 C2 H2 118.9 . . ?
B4 C2 B3 114.39(8) . . ?
B3 C2 B1 112.02(9) . . ?
B3 C2 H2 118.2 . . ?
B5 C2 B1 112.36(9) . . ?
B5 C2 B4 63.06(7) . . ?
B5 C2 H2 119.2 . . ?
B5 C2 B3 62.77(7) . . ?
B1 B2 H2A 119.5 . . ?
C1 B2 B1 60.32(7) . . ?
C1 B2 B4 108.77(9) . . ?
C1 B2 H2A 123.2 . . ?
C1 B2 B3 59.64(7) . . ?
C1 B2 B5 108.60(9) . . ?
B4 B2 B1 61.12(7) . . ?
B4 B2 H2A 118.9 . . ?
B4 B2 B3 114.39(8) . . ?
B3 B2 B1 112.02(9) . . ?
B3 B2 H2A 118.2 . . ?
B5 B2 B1 112.36(9) . . ?
B5 B2 B4 63.06(7) . . ?
B5 B2 H2A 119.2 . . ?
B5 B2 B3 62.77(7) . . ?
C1 B3 C2 58.39(6) . . ?
C1 B3 B2 58.39(6) . . ?
C1 B3 B3 58.35(5) . 4_575 ?
C1 B3 H3A 124.9 . . ?
C1 B3 H3B 124.9 . . ?
C1 B3 B5 103.70(8) . . ?
C1 B3 B6 103.81(8) . . ?
C2 B3 B3 106.17(6) . 4_575 ?
C2 B3 H3A 123.7 . . ?
C2 B3 B5 57.74(7) . . ?
C2 B3 B6 104.89(9) . . ?
B2 B3 B3 106.17(6) . 4_575 ?
B2 B3 H3B 123.7 . . ?
B2 B3 B5 57.74(7) . . ?
B2 B3 B6 104.89(9) . . ?
B3 B3 H3A 121.8 4_575 . ?
B3 B3 H3B 121.8 4_575 . ?
B3 B3 B5 107.59(6) 4_575 . ?
B5 B3 H3A 123.0 . . ?
B5 B3 H3B 123.0 . . ?
B6 B3 B3 59.84(5) . 4_575 ?
B6 B3 H3A 123.3 . . ?
B6 B3 H3B 123.3 . . ?
B6 B3 B5 59.88(7) . . ?
B4 B5 H5A 121.3 . . ?
B4 B5 H5B 121.3 . . ?
C2 B5 B4 59.11(7) . . ?
C2 B5 B3 59.49(7) . . ?
C2 B5 H5A 123.9 . . ?
C2 B5 B7 105.63(9) . . ?
C2 B5 B6 105.99(9) . . ?
B2 B5 B4 59.11(7) . . ?
B2 B5 B3 59.49(7) . . ?
B2 B5 H5B 123.9 . . ?
B2 B5 B7 105.63(9) . . ?
B2 B5 B6 105.99(9) . . ?
B3 B5 B4 108.53(8) . . ?
B3 B5 H5A 121.4 . . ?
B3 B5 H5B 121.4 . . ?
B7 B5 B4 59.74(8) . . ?
B7 B5 B3 108.44(9) . . ?
B7 B5 H5A 121.9 . . ?
B7 B5 H5B 121.9 . . ?
B7 B5 B6 61.17(8) . . ?
B6 B5 B4 108.95(9) . . ?
B6 B5 B3 59.53(8) . . ?
B6 B5 H5A 121.6 . . ?
B6 B5 H5B 121.6 . . ?
B4 B7 B4 60.51(10) . 4_575 ?
B4 B7 H7A 120.9 4_575 . ?
B4 B7 H7A 120.9 . . ?
B4 B7 B6 108.56(10) 4_575 . ?
B4 B7 B6 108.56(10) . . ?
B5 B7 B4 60.79(7) . . ?
B5 B7 B4 109.07(10) 4_575 . ?
B5 B7 B4 109.07(10) . 4_575 ?
B5 B7 B4 60.78(7) 4_575 4_575 ?
B5 B7 B5 107.92(12) . 4_575 ?
B5 B7 H7A 121.5 4_575 . ?
B5 B7 H7A 121.5 . . ?
B5 B7 B6 59.63(7) 4_575 . ?
B5 B7 B6 59.63(7) . . ?
B6 B7 H7A 121.9 . . ?
B3 B6 B3 60.31(10) 4_575 . ?
B3 B6 B5 108.53(10) 4_575 . ?
B3 B6 B5 60.59(7) 4_575 4_575 ?
B3 B6 B5 108.53(10) . 4_575 ?
B3 B6 B5 60.59(7) . . ?
B3 B6 B7 107.72(10) 4_575 . ?
B3 B6 B7 107.72(10) . . ?
B3 B6 H6 121.2 . . ?
B3 B6 H6 121.2 4_575 . ?
B5 B6 B5 107.23(12) 4_575 . ?
B5 B6 B7 59.20(7) 4_575 . ?
B5 B6 B7 59.20(7) . . ?
B5 B6 H6 121.9 . . ?
B5 B6 H6 121.9 4_575 . ?
B7 B6 H6 122.5 . . ?

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 B1 C1 C3 0.000(0) . . . . ?
O1 B1 C1 C2 -111.80(6) . . . 4_575 ?
O1 B1 C1 C2 111.80(6) . . . . ?
O1 B1 C1 B2 -111.80(6) . . . 4_575 ?
O1 B1 C1 B2 111.80(6) . . . . ?
O1 B1 C1 B3 144.46(7) . . . . ?
O1 B1 C1 B3 -144.46(7) . . . 4_575 ?
O1 B1 B4 B4 127.78(14) . . . 4_575 ?
O1 B1 B4 C2 -97.19(12) . . . . ?
O1 B1 B4 B2 -97.19(12) . . . . ?
O1 B1 B4 B5 -131.82(12) . . . . ?
O1 B1 B4 B7 165.62(11) . . . . ?
O1 B1 C2 C1 -92.63(12) . . . . ?
O1 B1 C2 B4 129.86(11) . . . . ?
O1 B1 C2 B3 -123.54(10) . . . . ?
O1 B1 C2 B5 168.01(10) . . . . ?
O1 B1 B2 C1 -92.63(12) . . . . ?
O1 B1 B2 B4 129.86(11) . . . . ?
O1 B1 B2 B3 -123.54(10) . . . . ?
O1 B1 B2 B5 168.01(10) . . . . ?
B1 O1 C8 C3 0.000(0) . . . . ?
B1 O1 C8 C7 180.000(0) . . . . ?
B1 C1 C3 C4 180.000(0) . . . . ?
B1 C1 C3 C8 0.000(0) . . . . ?
B1 C1 C2 B4 38.66(8) . . . . ?
B1 C1 C2 B3 146.51(9) . . . . ?
B1 C1 C2 B5 105.68(10) . . . . ?
B1 C1 B2 B4 38.66(8) . . . . ?
B1 C1 B2 B3 146.51(9) . . . . ?
B1 C1 B2 B5 105.68(10) . . . . ?
B1 C1 B3 C2 -32.68(7) . . . . ?
B1 C1 B3 B2 -32.68(7) . . . . ?
B1 C1 B3 B3 107.08(8) . . . 4_575 ?
B1 C1 B3 B5 4.65(11) . . . . ?
B1 C1 B3 B6 66.49(9) . . . . ?
B1 B4 C2 C1 -38.31(8) . . . . ?
B1 B4 C2 B3 -102.71(10) . . . . ?
B1 B4 C2 B5 -140.15(9) . . . . ?
B1 B4 B2 C1 -38.31(8) . . . . ?
B1 B4 B2 B3 -102.71(10) . . . . ?
B1 B4 B2 B5 -140.15(9) . . . . ?
B1 B4 B5 C2 35.60(7) . . . . ?
B1 B4 B5 B2 35.60(7) . . . . ?
B1 B4 B5 B3 1.15(12) . . . . ?
B1 B4 B5 B7 -99.84(9) . . . . ?
B1 B4 B5 B6 -62.09(11) . . . . ?
B1 B4 B7 B4 -37.78(9) . . . 4_575 ?
B1 B4 B7 B5 0.14(12) . . . 4_575 ?
B1 B4 B7 B5 100.49(9) . . . . ?
B1 B4 B7 B6 63.51(9) . . . . ?
B1 C2 B3 C1 31.14(9) . . . . ?
B1 C2 B3 B3 -3.78(9) . . . 4_575 ?
B1 C2 B3 B5 -104.68(10) . . . . ?
B1 C2 B3 B6 -66.12(10) . . . . ?
B1 C2 B5 B4 -37.35(8) . . . . ?
B1 C2 B5 B3 104.13(9) . . . . ?
B1 C2 B5 B7 1.64(12) . . . . ?
B1 C2 B5 B6 65.49(11) . . . . ?
B1 B2 B3 C1 31.14(9) . . . . ?
B1 B2 B3 B3 -3.78(9) . . . 4_575 ?
B1 B2 B3 B5 -104.68(10) . . . . ?
B1 B2 B3 B6 -66.12(10) . . . . ?
B1 B2 B5 B4 -37.35(8) . . . . ?
B1 B2 B5 B3 104.13(9) . . . . ?
B1 B2 B5 B7 1.64(12) . . . . ?
B1 B2 B5 B6 65.49(11) . . . . ?
C1 B1 B4 B4 -98.87(6) . . . 4_575 ?
C1 B1 B4 C2 36.15(6) . . . . ?
C1 B1 B4 B2 36.15(6) . . . . ?
C1 B1 B4 B5 1.52(9) . . . . ?
C1 B1 B4 B7 -61.03(9) . . . . ?
C1 B1 C2 B4 -137.50(9) . . . . ?
C1 B1 C2 B3 -30.90(9) . . . . ?
C1 B1 C2 B5 -99.36(10) . . . . ?
C1 B1 B2 B4 -137.50(9) . . . . ?
C1 B1 B2 B3 -30.90(9) . . . . ?
C1 B1 B2 B5 -99.36(10) . . . . ?
C1 C3 C4 C5 180.000(0) . . . . ?
C1 C3 C8 O1 0.000(0) . . . . ?
C1 C3 C8 C7 180.000(0) . . . . ?
C1 C2 B3 B3 -34.92(6) . . . 4_575 ?
C1 C2 B3 B5 -135.83(9) . . . . ?
C1 C2 B3 B6 -97.27(8) . . . . ?
C1 C2 B5 B4 -102.11(9) . . . . ?
C1 C2 B5 B3 39.38(8) . . . . ?
C1 C2 B5 B7 -63.11(11) . . . . ?
C1 C2 B5 B6 0.73(11) . . . . ?
C1 B2 B3 B3 -34.92(6) . . . 4_575 ?
C1 B2 B3 B5 -135.83(9) . . . . ?
C1 B2 B3 B6 -97.27(8) . . . . ?
C1 B2 B5 B4 -102.11(9) . . . . ?
C1 B2 B5 B3 39.38(8) . . . . ?
C1 B2 B5 B7 -63.11(11) . . . . ?
C1 B2 B5 B6 0.73(11) . . . . ?
C1 B3 B5 B4 -3.35(11) . . . . ?
C1 B3 B5 C2 -37.65(7) . . . . ?
C1 B3 B5 B2 -37.65(7) . . . . ?
C1 B3 B5 B7 60.00(11) . . . . ?
C1 B3 B5 B6 98.20(9) . . . . ?
C1 B3 B6 B3 39.84(9) . . . 4_575 ?
C1 B3 B6 B5 1.77(11) . . . 4_575 ?
C1 B3 B6 B5 -98.01(8) . . . . ?
C1 B3 B6 B7 -60.86(9) . . . . ?
C3 C1 C2 B1 88.38(11) . . . . ?
C3 C1 C2 B4 127.04(10) . . . . ?
C3 C1 C2 B3 -125.12(10) . . . . ?
C3 C1 C2 B5 -165.95(9) . . . . ?
C3 C1 B2 B1 88.38(11) . . . . ?
C3 C1 B2 B4 127.04(10) . . . . ?
C3 C1 B2 B3 -125.12(10) . . . . ?
C3 C1 B2 B5 -165.95(9) . . . . ?
C3 C1 B3 C2 98.07(10) . . . . ?
C3 C1 B3 B2 98.07(10) . . . . ?
C3 C1 B3 B3 -122.17(12) . . . 4_575 ?
C3 C1 B3 B5 135.40(10) . . . . ?
C3 C1 B3 B6 -162.76(9) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C4 C3 C8 O1 180.000(0) . . . . ?
C4 C3 C8 C7 0.000(1) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
C4 C5 C6 C9 180.000(1) . . . . ?
C5 C6 C7 C8 0.000(1) . . . . ?
C5 C6 C9 C10 180.000(1) . . . . ?
C5 C6 C9 C11 -60.36(11) . . . 4_575 ?
C5 C6 C9 C11 60.36(11) . . . . ?
C6 C7 C8 O1 180.000(0) . . . . ?
C6 C7 C8 C3 0.000(1) . . . . ?
C7 C6 C9 C10 0.000(1) . . . . ?
C7 C6 C9 C11 -119.64(11) . . . . ?
C7 C6 C9 C11 119.64(11) . . . 4_575 ?
C8 O1 B1 C1 0.000(0) . . . . ?
C8 O1 B1 B4 -132.98(12) . . . 4_575 ?
C8 O1 B1 B4 132.99(12) . . . . ?
C8 O1 B1 C2 61.34(9) . . . . ?
C8 O1 B1 C2 -61.34(9) . . . 4_575 ?
C8 O1 B1 B2 -61.34(9) . . . 4_575 ?
C8 O1 B1 B2 61.34(9) . . . . ?
C8 C3 C4 C5 0.000(1) . . . . ?
C9 C6 C7 C8 180.000(1) . . . . ?
B4 B1 C1 C3 -148.47(5) . . . . ?
B4 B1 C1 C3 148.47(5) 4_575 . . . ?
B4 B1 C1 C2 -36.67(7) . . . . ?
B4 B1 C1 C2 36.67(7) 4_575 . . 4_575 ?
B4 B1 C1 C2 -99.73(9) 4_575 . . . ?
B4 B1 C1 C2 99.73(9) . . . 4_575 ?
B4 B1 C1 B2 -36.67(7) . . . . ?
B4 B1 C1 B2 -99.73(9) 4_575 . . . ?
B4 B1 C1 B2 99.73(9) . . . 4_575 ?
B4 B1 C1 B2 36.67(7) 4_575 . . 4_575 ?
B4 B1 C1 B3 67.07(8) . . . 4_575 ?
B4 B1 C1 B3 4.01(9) 4_575 . . 4_575 ?
B4 B1 C1 B3 -4.01(9) . . . . ?
B4 B1 C1 B3 -67.07(8) 4_575 . . . ?
B4 B1 B4 C2 135.02(7) 4_575 . . . ?
B4 B1 B4 B2 135.02(7) 4_575 . . . ?
B4 B1 B4 B5 100.39(8) 4_575 . . . ?
B4 B1 B4 B7 37.84(9) 4_575 . . . ?
B4 B1 C2 C1 97.61(9) 4_575 . . . ?
B4 B1 C2 C1 137.50(9) . . . . ?
B4 B1 C2 B4 -39.89(8) 4_575 . . . ?
B4 B1 C2 B3 66.71(10) 4_575 . . . ?
B4 B1 C2 B3 106.60(9) . . . . ?
B4 B1 C2 B5 38.15(8) . . . . ?
B4 B1 C2 B5 -1.74(11) 4_575 . . . ?
B4 B1 B2 C1 97.61(9) 4_575 . . . ?
B4 B1 B2 C1 137.50(9) . . . . ?
B4 B1 B2 B4 -39.89(8) 4_575 . . . ?
B4 B1 B2 B3 106.60(9) . . . . ?
B4 B1 B2 B3 66.71(10) 4_575 . . . ?
B4 B1 B2 B5 38.15(8) . . . . ?
B4 B1 B2 B5 -1.74(11) 4_575 . . . ?
B4 B4 C2 B1 39.40(6) 4_575 . . . ?
B4 B4 C2 C1 1.09(8) 4_575 . . . ?
B4 B4 C2 B3 -63.31(8) 4_575 . . . ?
B4 B4 C2 B5 -100.76(6) 4_575 . . . ?
B4 B4 B2 B1 39.40(6) 4_575 . . . ?
B4 B4 B2 C1 1.09(8) 4_575 . . . ?
B4 B4 B2 B3 -63.31(8) 4_575 . . . ?
B4 B4 B2 B5 -100.76(6) 4_575 . . . ?
B4 B4 B5 C2 98.40(6) 4_575 . . . ?
B4 B4 B5 B2 98.40(6) 4_575 . . . ?
B4 B4 B5 B3 63.94(9) 4_575 . . . ?
B4 B4 B5 B7 -37.05(6) 4_575 . . . ?
B4 B4 B5 B6 0.70(9) 4_575 . . . ?
B4 B4 B7 B5 138.28(8) 4_575 . . . ?
B4 B4 B7 B5 37.92(6) 4_575 . . 4_575 ?
B4 B4 B7 B6 101.30(7) 4_575 . . . ?
B4 C2 B3 C1 98.27(10) . . . . ?
B4 C2 B3 B3 63.35(8) . . . 4_575 ?
B4 C2 B3 B5 -37.56(9) . . . . ?
B4 C2 B3 B6 1.00(11) . . . . ?
B4 C2 B5 B3 141.49(9) . . . . ?
B4 C2 B5 B7 38.99(8) . . . . ?
B4 C2 B5 B6 102.84(10) . . . . ?
B4 B2 B3 C1 98.27(10) . . . . ?
B4 B2 B3 B3 63.35(8) . . . 4_575 ?
B4 B2 B3 B5 -37.56(9) . . . . ?
B4 B2 B3 B6 1.00(11) . . . . ?
B4 B2 B5 B3 141.49(9) . . . . ?
B4 B2 B5 B7 38.99(8) . . . . ?
B4 B2 B5 B6 102.84(10) . . . . ?
B4 B5 B7 B4 37.81(8) . . . 4_575 ?
B4 B5 B7 B5 102.28(11) . . . 4_575 ?
B4 B5 B7 B6 138.63(10) . . . . ?
B4 B5 B6 B3 100.83(9) . . . . ?
B4 B5 B6 B3 62.88(11) . . . 4_575 ?
B4 B5 B6 B5 -1.13(15) . . . 4_575 ?
B4 B5 B6 B7 -37.13(9) . . . . ?
B4 B7 B6 B3 -63.94(7) . . . 4_575 ?
B4 B7 B6 B3 -0.28(9) . . . . ?
B4 B7 B6 B3 63.94(7) 4_575 . . . ?
B4 B7 B6 B3 0.28(9) 4_575 . . 4_575 ?
B4 B7 B6 B5 -37.48(7) 4_575 . . 4_575 ?
B4 B7 B6 B5 37.48(7) . . . . ?
B4 B7 B6 B5 101.70(9) 4_575 . . . ?
B4 B7 B6 B5 -101.70(9) . . . 4_575 ?
C2 B1 C1 C3 -111.80(6) . . . . ?
C2 B1 C1 C3 111.80(6) 4_575 . . . ?
C2 B1 C1 C2 136.39(11) . . . 4_575 ?
C2 B1 C1 C2 -136.39(11) 4_575 . . . ?
C2 B1 C1 B3 -32.65(8) 4_575 . . 4_575 ?
C2 B1 C1 B3 103.74(9) . . . 4_575 ?
C2 B1 C1 B3 -103.74(9) 4_575 . . . ?
C2 B1 C1 B3 32.65(8) . . . . ?
C2 B1 B4 B4 -38.93(5) 4_575 . . 4_575 ?
C2 B1 B4 B4 -135.02(7) . . . 4_575 ?
C2 B1 B4 C2 96.10(11) 4_575 . . . ?
C2 B1 B4 B5 61.46(10) 4_575 . . . ?
C2 B1 B4 B5 -34.63(8) . . . . ?
C2 B1 B4 B7 -1.09(11) 4_575 . . . ?
C2 B1 B4 B7 -97.18(9) . . . . ?
C2 B1 C2 C1 36.76(9) 4_575 . . . ?
C2 B1 C2 B4 -100.75(10) 4_575 . . . ?
C2 B1 C2 B3 5.85(13) 4_575 . . . ?
C2 B1 C2 B5 -62.60(12) 4_575 . . . ?
C2 C1 C3 C4 -116.45(8) 4_575 . . . ?
C2 C1 C3 C4 116.45(8) . . . . ?
C2 C1 C3 C8 63.55(8) 4_575 . . . ?
C2 C1 C3 C8 -63.55(8) . . . . ?
C2 C1 C2 B1 -40.49(10) 4_575 . . . ?
C2 C1 C2 B4 -1.83(13) 4_575 . . . ?
C2 C1 C2 B3 106.02(10) 4_575 . . . ?
C2 C1 C2 B5 65.19(12) 4_575 . . . ?
C2 C1 B3 C2 -101.49(11) 4_575 . . . ?
C2 C1 B3 B3 139.77(7) . . . 4_575 ?
C2 C1 B3 B3 38.27(6) 4_575 . . 4_575 ?
C2 C1 B3 B5 -64.16(10) 4_575 . . . ?
C2 C1 B3 B5 37.34(8) . . . . ?
C2 C1 B3 B6 -2.32(11) 4_575 . . . ?
C2 C1 B3 B6 99.17(9) . . . . ?
C2 B4 B5 B3 -34.46(9) . . . . ?
C2 B4 B5 B7 -135.45(9) . . . . ?
C2 B4 B5 B6 -97.70(10) . . . . ?
C2 B4 B7 B4 -100.46(7) . . . 4_575 ?
C2 B4 B7 B5 -62.53(11) . . . 4_575 ?
C2 B4 B7 B5 37.82(8) . . . . ?
C2 B4 B7 B6 0.84(9) . . . . ?
C2 B3 B5 B4 34.30(9) . . . . ?
C2 B3 B5 B7 97.66(10) . . . . ?
C2 B3 B5 B6 135.85(9) . . . . ?
C2 B3 B6 B3 100.30(7) . . . 4_575 ?
C2 B3 B6 B5 62.22(11) . . . 4_575 ?
C2 B3 B6 B5 -37.55(8) . . . . ?
C2 B3 B6 B7 -0.40(9) . . . . ?
C2 B5 B7 B4 -38.70(8) . . . . ?
C2 B5 B7 B4 -0.89(12) . . . 4_575 ?
C2 B5 B7 B5 63.58(13) . . . 4_575 ?
C2 B5 B7 B6 99.93(10) . . . . ?
C2 B5 B6 B3 0.67(12) . . . 4_575 ?
C2 B5 B6 B3 38.62(8) . . . . ?
C2 B5 B6 B5 -63.33(13) . . . 4_575 ?
C2 B5 B6 B7 -99.34(10) . . . . ?
B2 B1 C1 C3 111.80(6) 4_575 . . . ?
B2 B1 C1 C3 -111.80(6) . . . . ?
B2 B1 C1 B2 136.39(11) . . . 4_575 ?
B2 B1 C1 B2 -136.39(11) 4_575 . . . ?
B2 B1 C1 B3 -103.74(9) 4_575 . . . ?
B2 B1 C1 B3 32.65(8) . . . . ?
B2 B1 C1 B3 103.74(9) . . . 4_575 ?
B2 B1 C1 B3 -32.65(8) 4_575 . . 4_575 ?
B2 B1 B4 B4 -135.02(7) . . . 4_575 ?
B2 B1 B4 B4 -38.93(5) 4_575 . . 4_575 ?
B2 B1 B4 B2 96.10(11) 4_575 . . . ?
B2 B1 B4 B5 -34.63(8) . . . . ?
B2 B1 B4 B5 61.46(10) 4_575 . . . ?
B2 B1 B4 B7 -1.09(11) 4_575 . . . ?
B2 B1 B4 B7 -97.18(9) . . . . ?
B2 B1 B2 C1 36.76(9) 4_575 . . . ?
B2 B1 B2 B4 -100.75(10) 4_575 . . . ?
B2 B1 B2 B3 5.85(13) 4_575 . . . ?
B2 B1 B2 B5 -62.60(12) 4_575 . . . ?
B2 C1 C3 C4 116.45(8) . . . . ?
B2 C1 C3 C4 -116.45(8) 4_575 . . . ?
B2 C1 C3 C8 -63.55(8) . . . . ?
B2 C1 C3 C8 63.55(8) 4_575 . . . ?
B2 C1 B2 B1 -40.49(10) 4_575 . . . ?
B2 C1 B2 B4 -1.83(13) 4_575 . . . ?
B2 C1 B2 B3 106.02(10) 4_575 . . . ?
B2 C1 B2 B5 65.19(12) 4_575 . . . ?
B2 C1 B3 B2 -101.49(11) 4_575 . . . ?
B2 C1 B3 B3 139.77(7) . . . 4_575 ?
B2 C1 B3 B3 38.27(6) 4_575 . . 4_575 ?
B2 C1 B3 B5 -64.16(10) 4_575 . . . ?
B2 C1 B3 B5 37.34(8) . . . . ?
B2 C1 B3 B6 99.17(9) . . . . ?
B2 C1 B3 B6 -2.32(11) 4_575 . . . ?
B2 B4 B5 B3 -34.46(9) . . . . ?
B2 B4 B5 B7 -135.45(9) . . . . ?
B2 B4 B5 B6 -97.70(10) . . . . ?
B2 B4 B7 B4 -100.46(7) . . . 4_575 ?
B2 B4 B7 B5 -62.53(11) . . . 4_575 ?
B2 B4 B7 B5 37.82(8) . . . . ?
B2 B4 B7 B6 0.84(9) . . . . ?
B2 B3 B5 B4 34.30(9) . . . . ?
B2 B3 B5 B7 97.66(10) . . . . ?
B2 B3 B5 B6 135.85(9) . . . . ?
B2 B3 B6 B3 100.30(7) . . . 4_575 ?
B2 B3 B6 B5 -37.55(8) . . . . ?
B2 B3 B6 B5 62.22(11) . . . 4_575 ?
B2 B3 B6 B7 -0.40(9) . . . . ?
B2 B5 B7 B4 -38.70(8) . . . . ?
B2 B5 B7 B4 -0.89(12) . . . 4_575 ?
B2 B5 B7 B5 63.58(13) . . . 4_575 ?
B2 B5 B7 B6 99.93(10) . . . . ?
B2 B5 B6 B3 0.67(12) . . . 4_575 ?
B2 B5 B6 B3 38.62(8) . . . . ?
B2 B5 B6 B5 -63.33(13) . . . 4_575 ?
B2 B5 B6 B7 -99.34(10) . . . . ?
B3 C1 C3 C4 43.90(9) . . . . ?
B3 C1 C3 C4 -43.90(9) 4_575 . . . ?
B3 C1 C3 C8 136.10(9) 4_575 . . . ?
B3 C1 C3 C8 -136.10(9) . . . . ?
B3 C1 C2 B1 -107.68(10) 4_575 . . . ?
B3 C1 C2 B1 -146.51(9) . . . . ?
B3 C1 C2 B4 -69.02(10) 4_575 . . . ?
B3 C1 C2 B4 -107.84(9) . . . . ?
B3 C1 C2 B3 38.83(8) 4_575 . . . ?
B3 C1 C2 B5 -40.83(8) . . . . ?
B3 C1 C2 B5 -2.00(11) 4_575 . . . ?
B3 C1 B2 B1 -107.68(10) 4_575 . . . ?
B3 C1 B2 B1 -146.51(9) . . . . ?
B3 C1 B2 B4 -69.02(10) 4_575 . . . ?
B3 C1 B2 B4 -107.84(9) . . . . ?
B3 C1 B2 B3 38.83(8) 4_575 . . . ?
B3 C1 B2 B5 -2.00(11) 4_575 . . . ?
B3 C1 B2 B5 -40.83(8) . . . . ?
B3 C1 B3 C2 -139.77(7) 4_575 . . . ?
B3 C1 B3 B2 -139.77(7) 4_575 . . . ?
B3 C1 B3 B5 -102.43(7) 4_575 . . . ?
B3 C1 B3 B6 -40.60(9) 4_575 . . . ?
B3 C2 B5 B4 -141.49(9) . . . . ?
B3 C2 B5 B7 -102.49(10) . . . . ?
B3 C2 B5 B6 -38.64(8) . . . . ?
B3 B2 B5 B4 -141.49(9) . . . . ?
B3 B2 B5 B7 -102.49(10) . . . . ?
B3 B2 B5 B6 -38.64(8) . . . . ?
B3 B3 B5 B4 -64.05(9) 4_575 . . . ?
B3 B3 B5 C2 -98.35(6) 4_575 . . . ?
B3 B3 B5 B2 -98.35(6) 4_575 . . . ?
B3 B3 B5 B7 -0.70(9) 4_575 . . . ?
B3 B3 B5 B6 37.50(6) 4_575 . . . ?
B3 B3 B6 B5 -137.84(7) 4_575 . . . ?
B3 B3 B6 B5 -38.07(6) 4_575 . . 4_575 ?
B3 B3 B6 B7 -100.70(7) 4_575 . . . ?
B3 B5 B7 B4 -101.15(9) . . . . ?
B3 B5 B7 B4 -63.35(11) . . . 4_575 ?
B3 B5 B7 B5 1.13(15) . . . 4_575 ?
B3 B5 B7 B6 37.48(9) . . . . ?
B3 B5 B6 B3 -37.95(8) . . . 4_575 ?
B3 B5 B6 B5 -101.95(11) . . . 4_575 ?
B3 B5 B6 B7 -137.96(10) . . . . ?
B5 B4 C2 B1 140.15(9) . . . . ?
B5 B4 C2 C1 101.84(9) . . . . ?
B5 B4 C2 B3 37.44(9) . . . . ?
B5 B4 B2 B1 140.15(9) . . . . ?
B5 B4 B2 C1 101.84(9) . . . . ?
B5 B4 B2 B3 37.44(9) . . . . ?
B5 B4 B7 B4 -138.28(8) . . . 4_575 ?
B5 B4 B7 B5 -100.35(12) . . . 4_575 ?
B5 B4 B7 B6 -36.98(7) . . . . ?
B5 C2 B3 C1 135.83(9) . . . . ?
B5 C2 B3 B3 100.90(6) . . . 4_575 ?
B5 C2 B3 B6 38.56(8) . . . . ?
B5 B2 B3 C1 135.83(9) . . . . ?
B5 B2 B3 B3 100.90(6) . . . 4_575 ?
B5 B2 B3 B6 38.56(8) . . . . ?
B5 B3 B6 B3 137.84(7) . . . 4_575 ?
B5 B3 B6 B5 99.77(12) . . . 4_575 ?
B5 B3 B6 B7 37.15(7) . . . . ?
B5 B7 B6 B3 37.76(7) 4_575 . . 4_575 ?
B5 B7 B6 B3 101.42(9) 4_575 . . . ?
B5 B7 B6 B3 -101.42(9) . . . 4_575 ?
B5 B7 B6 B3 -37.76(7) . . . . ?
B5 B7 B6 B5 139.18(12) 4_575 . . . ?
B5 B7 B6 B5 -139.18(12) . . . 4_575 ?
B7 B4 C2 B1 101.54(8) . . . . ?
B7 B4 C2 C1 63.23(10) . . . . ?
B7 B4 C2 B3 -1.17(11) . . . . ?
B7 B4 C2 B5 -38.61(8) . . . . ?
B7 B4 B2 B1 101.54(8) . . . . ?
B7 B4 B2 C1 63.23(10) . . . . ?
B7 B4 B2 B3 -1.17(11) . . . . ?
B7 B4 B2 B5 -38.61(8) . . . . ?
B7 B4 B5 C2 135.45(9) . . . . ?
B7 B4 B5 B2 135.45(9) . . . . ?
B7 B4 B5 B3 100.99(10) . . . . ?
B7 B4 B5 B6 37.75(9) . . . . ?
B7 B5 B6 B3 137.96(10) . . . . ?
B7 B5 B6 B3 100.01(10) . . . 4_575 ?
B7 B5 B6 B5 36.00(11) . . . 4_575 ?
B6 B3 B5 B4 -101.55(10) . . . . ?
B6 B3 B5 C2 -135.85(9) . . . . ?
B6 B3 B5 B2 -135.85(9) . . . . ?
B6 B3 B5 B7 -38.20(9) . . . . ?
B6 B5 B7 B4 -100.82(10) . . . 4_575 ?
B6 B5 B7 B4 -138.63(10) . . . . ?
B6 B5 B7 B5 -36.35(11) . . . 4_575 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2s
_database_code_depnum_ccdc_archive 'CCDC 1961651'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C9 H16 B10 O2'
_chemical_formula_sum            'C9 H16 B10 O2'
_chemical_formula_weight         264.47
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.1038(14)
_cell_length_b                   10.5666(15)
_cell_length_c                   26.989(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.920(2)
_cell_angle_gamma                90
_cell_volume                     2866.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6573
_cell_measurement_temperature    130
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.45
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1032 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.5170.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2251
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1088.3628
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25445
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         2.07
_diffrn_ambient_temperature      130.0
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              -11
_reflns_number_gt                5268
_reflns_number_total             7574
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.4717
_refine_diff_density_min         -0.3325
_refine_diff_density_rms         0.0726
_refine_ls_d_res_high            0.7335
_refine_ls_d_res_low             9.8323
_refine_ls_goodness_of_fit_ref   1.0194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.0194
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+0.3206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1626
_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:
 C5(H5), C6(H6), C7(H7), C7a(H7aa), C5a(H5aa), C6a(H6aa)
2.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C9a(H9aa,H9ab,H9ac)
2.c Boron cage BH refined with riding coordinates:
 C2(H2), B11(H11), B10(H10), B6(H6a), B5(H5a), B4(H4), B7(H7a), B12(H12),
 B9(H9), B8(H8), C2a(H2a), B11a(H11a), B7a(H7ab), B3a(H3a), B4a(H4a), B5a(H5ab),
  B10a(H10a), B12a(H12a), B8a(H8a), B9a(H9ad)
;
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_refinement_flags_posn
O1 O 0.53628(11) 0.45099(11) 0.62936(4) 0.0327(3) Uani 1.000000 .
O2 O 0.73150(11) 0.24439(12) 0.50183(4) 0.0380(3) Uani 1.000000 .
C2 C 0.47021(16) 0.21196(15) 0.60836(6) 0.0309(3) Uani 1.000000 .
H2 H 0.55008(16) 0.17826(15) 0.63721(6) 0.0370(4) Uiso 1.000000 R
C1 C 0.50585(14) 0.29474(14) 0.55893(5) 0.0252(3) Uani 1.000000 .
C3 C 0.64131(14) 0.35043(14) 0.56629(6) 0.0244(3) Uani 1.000000 .
C4 C 0.65123(15) 0.43631(14) 0.60585(6) 0.0276(3) Uani 1.000000 .
C5 C 0.76752(17) 0.50078(17) 0.62054(7) 0.0365(4) Uani 1.000000 .
H5 H 0.77337(17) 0.55869(17) 0.64760(7) 0.0438(5) Uiso 1.000000 R
C6 C 0.87521(17) 0.47727(17) 0.59407(7) 0.0364(4) Uani 1.000000 .
H6 H 0.95643(17) 0.52046(17) 0.60339(7) 0.0436(5) Uiso 1.000000 R
C7 C 0.86908(15) 0.39259(16) 0.55424(6) 0.0312(3) Uani 1.000000 .
H7 H 0.94507(15) 0.37875(16) 0.53696(6) 0.0374(4) Uiso 1.000000 R
C8 C 0.75099(15) 0.32855(15) 0.54000(6) 0.0267(3) Uani 1.000000 .
C9 C 0.84359(18) 0.2151(2) 0.47567(7) 0.0472(5) Uani 1.000000 .
H9a H 0.8183(4) 0.1509(10) 0.4502(4) 0.0708(7) Uiso 1.000000 GR
H9b H 0.8734(9) 0.2918(4) 0.4597(4) 0.0708(7) Uiso 1.000000 GR
H9c H 0.9160(5) 0.1824(13) 0.49916(11) 0.0708(7) Uiso 1.000000 GR
B3 B 0.43536(17) 0.37309(17) 0.60581(7) 0.0272(4) Uani 1.000000 .
B11 B 0.32543(19) 0.26015(19) 0.62871(7) 0.0327(4) Uani 1.000000 .
H11 H 0.30369(19) 0.26057(19) 0.66857(7) 0.0393(5) Uiso 1.000000 R
B10 B 0.33924(19) 0.11610(19) 0.59460(8) 0.0360(4) Uani 1.000000 .
H10 H 0.32486(19) 0.02181(19) 0.61223(8) 0.0432(5) Uiso 1.000000 R
B6 B 0.46131(19) 0.13824(18) 0.55162(8) 0.0341(4) Uani 1.000000 .
H6a H 0.52916(19) 0.06069(18) 0.54152(8) 0.0410(5) Uiso 1.000000 R
B5 B 0.39945(18) 0.2584(2) 0.50782(7) 0.0339(4) Uani 1.000000 .
H5a H 0.42609(18) 0.2591(2) 0.46856(7) 0.0407(5) Uiso 1.000000 R
B4 B 0.38039(17) 0.39952(19) 0.54153(7) 0.0304(4) Uani 1.000000 .
H4 H 0.39397(17) 0.49349(19) 0.52353(7) 0.0365(5) Uiso 1.000000 R
B7 B 0.26345(17) 0.38000(19) 0.58531(7) 0.0332(4) Uani 1.000000 .
H7a H 0.19953(17) 0.45952(19) 0.59649(7) 0.0398(5) Uiso 1.000000 R
B12 B 0.20458(19) 0.2203(2) 0.57815(7) 0.0345(4) Uani 1.000000 .
H12 H 0.10013(19) 0.1948(2) 0.58459(7) 0.0414(5) Uiso 1.000000 R
B9 B 0.28915(19) 0.1451(2) 0.53035(8) 0.0374(4) Uani 1.000000 .
H9 H 0.24111(19) 0.0701(2) 0.50528(8) 0.0449(5) Uiso 1.000000 R
B8 B 0.24017(18) 0.3069(2) 0.52464(7) 0.0365(4) Uani 1.000000 .
H8 H 0.15894(18) 0.3381(2) 0.49585(7) 0.0438(5) Uiso 1.000000 R
O1A O 0.41731(11) 0.54553(12) 0.73183(4) 0.0357(3) Uani 1.000000 .
O2A O 0.22230(10) 0.28871(11) 0.84613(4) 0.0305(3) Uani 1.000000 .
C7a C 0.07882(15) 0.37498(17) 0.77535(6) 0.0345(4) Uani 1.000000 .
H7aa H 0.00158(15) 0.33457(17) 0.78508(6) 0.0414(5) Uiso 1.000000 R
C8a C 0.20145(14) 0.35815(14) 0.80353(6) 0.0265(3) Uani 1.000000 .
C9a C 0.10633(16) 0.23934(16) 0.86630(6) 0.0346(4) Uani 1.000000 .
H9aa H 0.0591(7) 0.1816(9) 0.8421(2) 0.0519(6) Uiso 1.000000 GR
H9ab H 0.13358(19) 0.1934(10) 0.8972(3) 0.0519(6) Uiso 1.000000 GR
H9ac H 0.0474(6) 0.30936(19) 0.8733(4) 0.0519(6) Uiso 1.000000 GR
C2a C 0.51077(16) 0.55641(15) 0.82725(6) 0.0310(3) Uani 1.000000 .
H2a H 0.44087(16) 0.63599(15) 0.83315(6) 0.0373(4) Uiso 1.000000 R
C1a C 0.45444(14) 0.41350(14) 0.80933(5) 0.0234(3) Uani 1.000000 .
C3a C 0.31342(14) 0.41713(14) 0.78762(5) 0.0251(3) Uani 1.000000 .
C4a C 0.30024(15) 0.49230(16) 0.74454(6) 0.0311(4) Uani 1.000000 .
C5a C 0.17926(17) 0.51164(19) 0.71691(7) 0.0408(4) Uani 1.000000 .
H5aa H 0.17136(17) 0.56411(19) 0.68818(7) 0.0490(5) Uiso 1.000000 R
C6a C 0.06983(17) 0.4511(2) 0.73298(7) 0.0430(4) Uani 1.000000 .
H6aa H -0.01452(17) 0.4618(2) 0.71440(7) 0.0515(5) Uiso 1.000000 R
B6a B 0.52374(17) 0.50758(18) 0.76636(7) 0.0294(4) Uani 1.000000 .
B11a B 0.65204(18) 0.59362(19) 0.80214(8) 0.0344(4) Uani 1.000000 .
H11a H 0.68071(18) 0.69139(19) 0.79130(8) 0.0413(5) Uiso 1.000000 R
B7a B 0.65191(19) 0.5477(2) 0.86614(8) 0.0361(4) Uani 1.000000 .
H7ab H 0.68224(19) 0.6152(2) 0.89724(8) 0.0434(5) Uiso 1.000000 R
B3a B 0.51963(18) 0.43737(18) 0.87022(7) 0.0297(4) Uani 1.000000 .
H3a H 0.46065(18) 0.43327(18) 0.90311(7) 0.0357(5) Uiso 1.000000 R
B4a B 0.55666(17) 0.29952(17) 0.83582(7) 0.0270(4) Uani 1.000000 .
H4a H 0.52286(17) 0.20334(17) 0.84658(7) 0.0324(4) Uiso 1.000000 R
B5a B 0.56199(17) 0.34347(18) 0.77255(7) 0.0278(4) Uani 1.000000 .
H5ab H 0.53219(17) 0.27468(18) 0.74184(7) 0.0334(4) Uiso 1.000000 R
B10a B 0.68969(17) 0.45599(18) 0.76721(7) 0.0307(4) Uani 1.000000 .
H10a H 0.74473(17) 0.46249(18) 0.73334(7) 0.0368(5) Uiso 1.000000 R
B12a B 0.76850(18) 0.48057(19) 0.82908(7) 0.0328(4) Uani 1.000000 .
H12a H 0.87717(18) 0.50322(19) 0.83572(7) 0.0394(5) Uiso 1.000000 R
B8a B 0.68638(18) 0.38329(19) 0.87153(7) 0.0328(4) Uani 1.000000 .
H8a H 0.74011(18) 0.34149(19) 0.90606(7) 0.0394(5) Uiso 1.000000 R
B9a B 0.71152(17) 0.32705(18) 0.81083(7) 0.0289(4) Uani 1.000000 .
H9ad H 0.78284(17) 0.24818(18) 0.80564(7) 0.0346(4) Uiso 1.000000 R


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 C4 1.3884(18) . ?
O1 B3 1.410(2) . ?
O2 C8 1.3597(19) . ?
O2 C9 1.4290(19) . ?
C2 H2 1.1200 . ?
C2 C1 1.666(2) . ?
C2 B3 1.739(2) . ?
C2 B11 1.693(2) . ?
C2 B10 1.677(2) . ?
C2 B6 1.712(3) . ?
C1 C3 1.484(2) . ?
C1 B3 1.726(2) . ?
C1 B6 1.720(2) . ?
C1 B5 1.703(2) . ?
C1 B4 1.712(2) . ?
C3 C4 1.397(2) . ?
C3 C8 1.395(2) . ?
C4 C5 1.380(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(2) . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
B3 B11 1.784(2) . ?
B3 B4 1.788(3) . ?
B3 B7 1.769(2) . ?
B11 H11 1.1200 . ?
B11 B10 1.792(3) . ?
B11 B7 1.794(3) . ?
B11 B12 1.785(3) . ?
B10 H10 1.1200 . ?
B10 B6 1.793(3) . ?
B10 B12 1.771(3) . ?
B10 B9 1.782(3) . ?
B6 H6a 1.1200 . ?
B6 B5 1.802(3) . ?
B6 B9 1.776(3) . ?
B5 H5a 1.1200 . ?
B5 B4 1.768(3) . ?
B5 B9 1.784(3) . ?
B5 B8 1.792(3) . ?
B4 H4 1.1200 . ?
B4 B7 1.767(3) . ?
B4 B8 1.744(3) . ?
B7 H7a 1.1200 . ?
B7 B12 1.793(3) . ?
B7 B8 1.804(3) . ?
B12 H12 1.1200 . ?
B12 B9 1.804(3) . ?
B12 B8 1.777(3) . ?
B9 H9 1.1200 . ?
B9 B8 1.781(3) . ?
B8 H8 1.1200 . ?
O1A C4a 1.3846(19) . ?
O1A B6a 1.407(2) . ?
O2A C8a 1.3618(19) . ?
O2A C9a 1.4398(17) . ?
C7a H7aa 0.9500 . ?
C7a C8a 1.397(2) . ?
C7a C6a 1.393(3) . ?
C8a C3a 1.397(2) . ?
C9a H9aa 0.9800 . ?
C9a H9ab 0.9800 . ?
C9a H9ac 0.9800 . ?
C2a H2a 1.1200 . ?
C2a C1a 1.668(2) . ?
C2a B6a 1.740(2) . ?
C2a B11a 1.688(2) . ?
C2a B7a 1.684(3) . ?
C2a B3a 1.707(2) . ?
C1a C3a 1.484(2) . ?
C1a B6a 1.729(2) . ?
C1a B3a 1.725(2) . ?
C1a B4a 1.696(2) . ?
C1a B5a 1.714(2) . ?
C3a C4a 1.403(2) . ?
C4a C5a 1.380(2) . ?
C5a H5aa 0.9500 . ?
C5a C6a 1.385(3) . ?
C6a H6aa 0.9500 . ?
B6a B11a 1.784(3) . ?
B6a B5a 1.781(3) . ?
B6a B10a 1.761(2) . ?
B11a H11a 1.1200 . ?
B11a B7a 1.794(3) . ?
B11a B10a 1.795(3) . ?
B11a B12a 1.779(3) . ?
B7a H7ab 1.1200 . ?
B7a B3a 1.785(3) . ?
B7a B12a 1.770(3) . ?
B7a B8a 1.775(3) . ?
B3a H3a 1.1200 . ?
B3a B4a 1.787(3) . ?
B3a B8a 1.776(3) . ?
B4a H4a 1.1200 . ?
B4a B5a 1.776(2) . ?
B4a B8a 1.780(3) . ?
B4a B9a 1.790(2) . ?
B5a H5ab 1.1200 . ?
B5a B10a 1.771(3) . ?
B5a B9a 1.749(3) . ?
B10a H10a 1.1200 . ?
B10a B12a 1.793(3) . ?
B10a B9a 1.799(3) . ?
B12a H12a 1.1200 . ?
B12a B8a 1.804(3) . ?
B12a B9a 1.774(3) . ?
B8a H8a 1.1200 . ?
B8a B9a 1.785(3) . ?
B9a H9ad 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B3 O1 C4 109.21(12) . . ?
C9 O2 C8 117.13(13) . . ?
C1 C2 H2 121.60(7) . . ?
B3 C2 H2 117.86(8) . . ?
B3 C2 C1 60.89(9) . . ?
B11 C2 H2 117.05(8) . . ?
B11 C2 C1 111.55(12) . . ?
B11 C2 B3 62.62(10) . . ?
B10 C2 H2 117.21(9) . . ?
B10 C2 C1 111.75(13) . . ?
B10 C2 B3 115.51(13) . . ?
B10 C2 B11 64.22(11) . . ?
B6 C2 H2 116.40(8) . . ?
B6 C2 C1 61.20(10) . . ?
B6 C2 B3 114.73(12) . . ?
B6 C2 B11 117.36(13) . . ?
B6 C2 B10 63.88(12) . . ?
C3 C1 C2 111.93(12) . . ?
B3 C1 C2 61.64(10) . . ?
B3 C1 C3 98.99(12) . . ?
B6 C1 C2 60.73(10) . . ?
B6 C1 C3 128.56(12) . . ?
B6 C1 B3 114.98(12) . . ?
B5 C1 C2 111.08(12) . . ?
B5 C1 C3 133.97(13) . . ?
B5 C1 B3 115.35(12) . . ?
B5 C1 B6 63.53(11) . . ?
B4 C1 C2 110.14(11) . . ?
B4 C1 C3 115.27(12) . . ?
B4 C1 B3 62.68(10) . . ?
B4 C1 B6 114.38(12) . . ?
B4 C1 B5 62.35(11) . . ?
C4 C3 C1 110.63(13) . . ?
C8 C3 C1 129.49(14) . . ?
C8 C3 C4 119.88(14) . . ?
C3 C4 O1 115.11(13) . . ?
C5 C4 O1 122.75(14) . . ?
C5 C4 C3 122.13(14) . . ?
H5 C5 C4 121.49(9) . . ?
C6 C5 C4 117.02(15) . . ?
C6 C5 H5 121.49(10) . . ?
H6 C6 C5 118.73(10) . . ?
C7 C6 C5 122.54(15) . . ?
C7 C6 H6 118.73(9) . . ?
H7 C7 C6 120.21(9) . . ?
C8 C7 C6 119.58(14) . . ?
C8 C7 H7 120.21(9) . . ?
C3 C8 O2 115.66(13) . . ?
C7 C8 O2 125.50(14) . . ?
C7 C8 C3 118.84(14) . . ?
H9a C9 O2 109.5 . . ?
H9b C9 O2 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 O2 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C2 B3 O1 114.82(13) . . ?
C1 B3 O1 106.05(12) . . ?
C1 B3 C2 57.46(9) . . ?
B11 B3 O1 132.98(14) . . ?
B11 B3 C2 57.44(10) . . ?
B11 B3 C1 104.59(12) . . ?
B4 B3 O1 118.94(13) . . ?
B4 B3 C2 103.46(12) . . ?
B4 B3 C1 58.27(9) . . ?
B4 B3 B11 107.37(13) . . ?
B7 B3 O1 139.29(14) . . ?
B7 B3 C2 103.95(12) . . ?
B7 B3 C1 104.87(13) . . ?
B7 B3 B11 60.64(10) . . ?
B7 B3 B4 59.57(10) . . ?
B3 B11 C2 59.94(10) . . ?
H11 B11 C2 125.06(8) . . ?
H11 B11 B3 121.40(9) . . ?
B10 B11 C2 57.46(10) . . ?
B10 B11 B3 107.82(13) . . ?
B10 B11 H11 122.03(9) . . ?
B7 B11 C2 104.82(12) . . ?
B7 B11 B3 59.29(10) . . ?
B7 B11 H11 122.32(9) . . ?
B7 B11 B10 107.74(14) . . ?
B12 B11 C2 103.12(13) . . ?
B12 B11 B3 107.10(13) . . ?
B12 B11 H11 123.28(8) . . ?
B12 B11 B10 59.36(11) . . ?
B12 B11 B7 60.13(11) . . ?
B11 B10 C2 58.31(10) . . ?
H10 B10 C2 125.24(9) . . ?
H10 B10 B11 121.14(9) . . ?
B6 B10 C2 59.00(10) . . ?
B6 B10 B11 108.46(13) . . ?
B6 B10 H10 121.24(9) . . ?
B12 B10 C2 104.37(14) . . ?
B12 B10 B11 60.13(12) . . ?
B12 B10 H10 121.99(9) . . ?
B12 B10 B6 108.58(13) . . ?
B9 B10 C2 104.47(13) . . ?
B9 B10 B11 108.92(14) . . ?
B9 B10 H10 122.02(9) . . ?
B9 B10 B6 59.57(11) . . ?
B9 B10 B12 61.01(11) . . ?
C1 B6 C2 58.06(9) . . ?
B10 B6 C2 57.12(11) . . ?
B10 B6 C1 103.92(13) . . ?
H6a B6 C2 125.01(8) . . ?
H6a B6 C1 124.88(8) . . ?
H6a B6 B10 122.76(9) . . ?
B5 B6 C2 104.41(13) . . ?
B5 B6 C1 57.78(10) . . ?
B5 B6 B10 107.52(13) . . ?
B5 B6 H6a 122.36(9) . . ?
B9 B6 C2 103.28(13) . . ?
B9 B6 C1 103.50(13) . . ?
B9 B6 B10 59.90(11) . . ?
B9 B6 H6a 123.71(9) . . ?
B9 B6 B5 59.81(11) . . ?
B6 B5 C1 58.69(10) . . ?
H5a B5 C1 124.86(8) . . ?
H5a B5 B6 121.66(9) . . ?
B4 B5 C1 59.07(10) . . ?
B4 B5 B6 107.79(13) . . ?
B4 B5 H5a 122.03(9) . . ?
B9 B5 C1 103.87(13) . . ?
B9 B5 B6 59.38(11) . . ?
B9 B5 H5a 123.15(9) . . ?
B9 B5 B4 106.58(13) . . ?
B8 B5 C1 103.81(13) . . ?
B8 B5 B6 107.16(13) . . ?
B8 B5 H5a 123.20(9) . . ?
B8 B5 B4 58.66(11) . . ?
B8 B5 B9 59.76(11) . . ?
B3 B4 C1 59.05(9) . . ?
B5 B4 C1 58.58(10) . . ?
B5 B4 B3 109.15(13) . . ?
H4 B4 C1 124.89(8) . . ?
H4 B4 B3 121.30(9) . . ?
H4 B4 B5 120.00(9) . . ?
B7 B4 C1 105.56(12) . . ?
B7 B4 B3 59.68(10) . . ?
B7 B4 B5 111.19(14) . . ?
B7 B4 H4 120.91(9) . . ?
B8 B4 C1 105.50(14) . . ?
B8 B4 B3 109.18(13) . . ?
B8 B4 B5 61.35(11) . . ?
B8 B4 H4 121.13(9) . . ?
B8 B4 B7 61.83(11) . . ?
B11 B7 B3 60.08(10) . . ?
B4 B7 B3 60.75(10) . . ?
B4 B7 B11 107.85(12) . . ?
H7a B7 B3 121.43(9) . . ?
H7a B7 B11 121.73(9) . . ?
H7a B7 B4 122.45(9) . . ?
B12 B7 B3 107.40(13) . . ?
B12 B7 B11 59.70(11) . . ?
B12 B7 B4 105.97(14) . . ?
B12 B7 H7a 122.75(8) . . ?
B8 B7 B3 107.34(13) . . ?
B8 B7 B11 107.12(14) . . ?
B8 B7 B4 58.44(11) . . ?
B8 B7 H7a 122.76(8) . . ?
B8 B7 B12 59.22(11) . . ?
B10 B12 B11 60.51(11) . . ?
B7 B12 B11 60.17(11) . . ?
B7 B12 B10 108.69(13) . . ?
H12 B12 B11 121.29(8) . . ?
H12 B12 B10 121.54(9) . . ?
H12 B12 B7 121.16(8) . . ?
B9 B12 B11 108.27(13) . . ?
B9 B12 B10 59.80(11) . . ?
B9 B12 B7 108.37(13) . . ?
B9 B12 H12 121.89(9) . . ?
B8 B12 B11 108.67(13) . . ?
B8 B12 B10 108.00(13) . . ?
B8 B12 B7 60.70(11) . . ?
B8 B12 H12 121.52(8) . . ?
B8 B12 B9 59.66(11) . . ?
B6 B9 B10 60.53(11) . . ?
B5 B9 B10 108.81(13) . . ?
B5 B9 B6 60.81(11) . . ?
B12 B9 B10 59.19(11) . . ?
B12 B9 B6 107.90(14) . . ?
B12 B9 B5 107.88(14) . . ?
H9 B9 B10 121.85(9) . . ?
H9 B9 B6 121.00(9) . . ?
H9 B9 B5 121.06(9) . . ?
H9 B9 B12 122.43(9) . . ?
B8 B9 B10 107.32(15) . . ?
B8 B9 B6 108.75(14) . . ?
B8 B9 B5 60.33(11) . . ?
B8 B9 B12 59.43(11) . . ?
B8 B9 H9 121.86(9) . . ?
B4 B8 B5 59.99(10) . . ?
B7 B8 B5 108.43(13) . . ?
B7 B8 B4 59.73(11) . . ?
B12 B8 B5 108.73(14) . . ?
B12 B8 B4 107.68(13) . . ?
B12 B8 B7 60.08(11) . . ?
B9 B8 B5 59.91(11) . . ?
B9 B8 B4 107.76(13) . . ?
B9 B8 B7 108.87(13) . . ?
B9 B8 B12 60.91(11) . . ?
H8 B8 B5 121.44(9) . . ?
H8 B8 B4 122.24(9) . . ?
H8 B8 B7 121.41(8) . . ?
H8 B8 B12 121.33(8) . . ?
H8 B8 B9 121.30(9) . . ?
B6a O1A C4a 109.52(12) . . ?
C9a O2A C8a 116.96(12) . . ?
C8a C7a H7aa 120.02(10) . . ?
C6a C7a H7aa 120.02(10) . . ?
C6a C7a C8a 119.96(15) . . ?
C7a C8a O2A 125.41(14) . . ?
C3a C8a O2A 116.11(13) . . ?
C3a C8a C7a 118.48(14) . . ?
H9aa C9a O2A 109.5 . . ?
H9ab C9a O2A 109.5 . . ?
H9ab C9a H9aa 109.5 . . ?
H9ac C9a O2A 109.5 . . ?
H9ac C9a H9aa 109.5 . . ?
H9ac C9a H9ab 109.5 . . ?
C1a C2a H2a 121.31(7) . . ?
B6a C2a H2a 117.82(8) . . ?
B6a C2a C1a 60.94(9) . . ?
B11a C2a H2a 116.99(9) . . ?
B11a C2a C1a 111.82(12) . . ?
B11a C2a B6a 62.67(10) . . ?
B7a C2a H2a 117.29(9) . . ?
B7a C2a C1a 111.90(13) . . ?
B7a C2a B6a 115.53(12) . . ?
B7a C2a B11a 64.30(11) . . ?
B3a C2a H2a 116.52(8) . . ?
B3a C2a C1a 61.46(10) . . ?
B3a C2a B6a 114.79(12) . . ?
B3a C2a B11a 117.19(13) . . ?
B3a C2a B7a 63.54(11) . . ?
C3a C1a C2a 112.09(12) . . ?
B6a C1a C2a 61.60(10) . . ?
B6a C1a C3a 99.15(12) . . ?
B3a C1a C2a 60.39(10) . . ?
B3a C1a C3a 128.99(12) . . ?
B3a C1a B6a 114.43(12) . . ?
B4a C1a C2a 110.24(12) . . ?
B4a C1a C3a 134.66(13) . . ?
B4a C1a B6a 114.82(11) . . ?
B4a C1a B3a 63.00(10) . . ?
B5a C1a C2a 109.95(11) . . ?
B5a C1a C3a 115.01(12) . . ?
B5a C1a B6a 62.29(10) . . ?
B5a C1a B3a 114.35(12) . . ?
B5a C1a B4a 62.77(10) . . ?
C1a C3a C8a 129.93(14) . . ?
C4a C3a C8a 119.76(13) . . ?
C4a C3a C1a 110.31(13) . . ?
C3a C4a O1A 115.15(13) . . ?
C5a C4a O1A 122.53(15) . . ?
C5a C4a C3a 122.33(15) . . ?
H5aa C5a C4a 121.51(10) . . ?
C6a C5a C4a 116.97(16) . . ?
C6a C5a H5aa 121.51(10) . . ?
C5a C6a C7a 122.48(16) . . ?
H6aa C6a C7a 118.76(10) . . ?
H6aa C6a C5a 118.76(10) . . ?
C2a B6a O1A 114.47(13) . . ?
C1a B6a O1A 105.87(12) . . ?
C1a B6a C2a 57.46(9) . . ?
B11a B6a O1A 132.58(15) . . ?
B11a B6a C2a 57.25(10) . . ?
B11a B6a C1a 104.60(12) . . ?
B5a B6a O1A 118.90(15) . . ?
B5a B6a C2a 103.71(12) . . ?
B5a B6a C1a 58.42(9) . . ?
B5a B6a B11a 107.88(13) . . ?
B10a B6a O1A 139.33(14) . . ?
B10a B6a C2a 104.12(13) . . ?
B10a B6a C1a 105.32(12) . . ?
B10a B6a B11a 60.85(11) . . ?
B10a B6a B5a 60.01(10) . . ?
B6a B11a C2a 60.09(10) . . ?
H11a B11a C2a 124.87(9) . . ?
H11a B11a B6a 121.46(9) . . ?
B7a B11a C2a 57.72(10) . . ?
B7a B11a B6a 108.10(13) . . ?
B7a B11a H11a 121.79(9) . . ?
B10a B11a C2a 104.83(12) . . ?
B10a B11a B6a 58.96(10) . . ?
B10a B11a H11a 122.39(8) . . ?
B10a B11a B7a 107.92(14) . . ?
B12a B11a C2a 103.33(13) . . ?
B12a B11a B6a 106.99(13) . . ?
B12a B11a H11a 123.25(8) . . ?
B12a B11a B7a 59.40(11) . . ?
B12a B11a B10a 60.23(11) . . ?
B11a B7a C2a 57.98(10) . . ?
H7ab B7a C2a 125.51(9) . . ?
H7ab B7a B11a 121.44(9) . . ?
B3a B7a C2a 58.86(10) . . ?
B3a B7a B11a 108.11(13) . . ?
B3a B7a H7ab 121.24(9) . . ?
B12a B7a C2a 103.88(13) . . ?
B12a B7a B11a 59.86(11) . . ?
B12a B7a H7ab 122.14(9) . . ?
B12a B7a B3a 108.62(13) . . ?
B8a B7a C2a 104.54(13) . . ?
B8a B7a B11a 108.90(13) . . ?
B8a B7a H7ab 121.74(9) . . ?
B8a B7a B3a 59.85(11) . . ?
B8a B7a B12a 61.17(11) . . ?
C1a B3a C2a 58.15(9) . . ?
B7a B3a C2a 57.60(10) . . ?
B7a B3a C1a 104.57(12) . . ?
H3a B3a C2a 124.90(8) . . ?
H3a B3a C1a 124.57(7) . . ?
H3a B3a B7a 122.48(9) . . ?
B4a B3a C2a 104.29(12) . . ?
B4a B3a C1a 57.71(9) . . ?
B4a B3a B7a 107.57(13) . . ?
B4a B3a H3a 122.49(8) . . ?
B8a B3a C2a 103.52(12) . . ?
B8a B3a C1a 103.90(12) . . ?
B8a B3a B7a 59.78(11) . . ?
B8a B3a H3a 123.58(9) . . ?
B8a B3a B4a 59.94(10) . . ?
B3a B4a C1a 59.29(10) . . ?
H4a B4a C1a 124.40(8) . . ?
H4a B4a B3a 121.26(8) . . ?
B5a B4a C1a 59.10(9) . . ?
B5a B4a B3a 108.36(12) . . ?
B5a B4a H4a 121.80(8) . . ?
B8a B4a C1a 104.92(13) . . ?
B8a B4a B3a 59.71(10) . . ?
B8a B4a H4a 122.54(9) . . ?
B8a B4a B5a 107.27(13) . . ?
B9a B4a C1a 104.11(12) . . ?
B9a B4a B3a 107.52(12) . . ?
B9a B4a H4a 123.15(8) . . ?
B9a B4a B5a 58.73(10) . . ?
B9a B4a B8a 59.99(10) . . ?
B6a B5a C1a 59.29(9) . . ?
B4a B5a C1a 58.13(9) . . ?
B4a B5a B6a 108.48(12) . . ?
H5ab B5a C1a 124.80(8) . . ?
H5ab B5a B6a 121.57(9) . . ?
H5ab B5a B4a 120.62(8) . . ?
B10a B5a C1a 105.55(12) . . ?
B10a B5a B6a 59.44(10) . . ?
B10a B5a B4a 110.39(13) . . ?
B10a B5a H5ab 121.19(8) . . ?
B9a B5a C1a 105.15(12) . . ?
B9a B5a B6a 108.53(13) . . ?
B9a B5a B4a 61.05(10) . . ?
B9a B5a H5ab 121.52(8) . . ?
B9a B5a B10a 61.48(10) . . ?
B11a B10a B6a 60.19(10) . . ?
B5a B10a B6a 60.54(10) . . ?
B5a B10a B11a 107.78(12) . . ?
H10a B10a B6a 121.51(8) . . ?
H10a B10a B11a 121.93(8) . . ?
H10a B10a B5a 122.33(8) . . ?
B12a B10a B6a 107.34(13) . . ?
B12a B10a B11a 59.43(11) . . ?
B12a B10a B5a 106.18(13) . . ?
B12a B10a H10a 122.75(8) . . ?
B9a B10a B6a 107.17(12) . . ?
B9a B10a B11a 106.74(13) . . ?
B9a B10a B5a 58.65(10) . . ?
B9a B10a H10a 122.88(8) . . ?
B9a B10a B12a 59.18(10) . . ?
B7a B12a B11a 60.74(11) . . ?
B10a B12a B11a 60.34(11) . . ?
B10a B12a B7a 109.07(13) . . ?
H12a B12a B11a 121.22(8) . . ?
H12a B12a B7a 121.49(9) . . ?
H12a B12a B10a 120.92(8) . . ?
B8a B12a B11a 108.30(12) . . ?
B8a B12a B7a 59.53(11) . . ?
B8a B12a B10a 108.64(12) . . ?
B8a B12a H12a 121.85(8) . . ?
B9a B12a B11a 108.58(13) . . ?
B9a B12a B7a 107.90(13) . . ?
B9a B12a B10a 60.58(11) . . ?
B9a B12a H12a 121.64(8) . . ?
B9a B12a B8a 59.85(10) . . ?
B3a B8a B7a 60.37(11) . . ?
B4a B8a B7a 108.36(13) . . ?
B4a B8a B3a 60.35(10) . . ?
B12a B8a B7a 59.30(11) . . ?
B12a B8a B3a 107.55(13) . . ?
B12a B8a B4a 107.50(13) . . ?
H8a B8a B7a 121.89(9) . . ?
H8a B8a B3a 121.39(9) . . ?
H8a B8a B4a 121.40(9) . . ?
H8a B8a B12a 122.55(8) . . ?
B9a B8a B7a 107.22(14) . . ?
B9a B8a B3a 108.26(13) . . ?
B9a B8a B4a 60.28(10) . . ?
B9a B8a B12a 59.24(10) . . ?
B9a B8a H8a 121.99(9) . . ?
B5a B9a B4a 60.22(9) . . ?
B10a B9a B4a 108.46(12) . . ?
B10a B9a B5a 59.88(10) . . ?
B12a B9a B4a 108.38(12) . . ?
B12a B9a B5a 108.01(13) . . ?
B12a B9a B10a 60.24(11) . . ?
B8a B9a B4a 59.73(10) . . ?
B8a B9a B5a 108.25(12) . . ?
B8a B9a B10a 109.21(13) . . ?
B8a B9a B12a 60.90(11) . . ?
H9ad B9a B4a 121.65(8) . . ?
H9ad B9a B5a 121.84(8) . . ?
H9ad B9a B10a 121.24(8) . . ?
H9ad B9a B12a 121.38(8) . . ?
H9ad B9a B8a 121.13(9) . . ?

_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_3b
_database_code_depnum_ccdc_archive 'CCDC 1961652'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C9 H16 B10 O'
_chemical_formula_sum            'C9 H16 B10 O'
_chemical_formula_weight         248.47
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.8648(12)
_cell_length_b                   7.0291(7)
_cell_length_c                   14.8950(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.789(2)
_cell_angle_gamma                90
_cell_volume                     1346.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6023
_cell_measurement_temperature    130
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.74
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0473 before and 0.0361 after correction.
The Ratio of minimum to maximum transmission is 0.8751.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2247
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             512.1375
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13215
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_temperature      130.0
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9933
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -18
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -13
_reflns_number_gt                3499
_reflns_number_total             4167
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.5758
_refine_diff_density_min         -0.3199
_refine_diff_density_rms         0.0563
_refine_ls_d_res_high            0.6954
_refine_ls_d_res_low             9.8022
_refine_ls_goodness_of_fit_ref   1.0510
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.0510
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+0.3505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1348
_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:
 C5(H5), C6(H6), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c)
2.c Boron cage BH refined with riding coordinates:
 B6(H6a), B4(H4), B3(H3), B11(H11), B10(H10), B9(H9), B8(H8a), B7(H7a), B12(H12)
;
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_refinement_flags_posn
O1 O 0.62044(6) 0.75011(11) 0.65417(5) 0.02147(17) Uani 1.000000 .
C1 C 0.56785(7) 0.41528(13) 0.68188(6) 0.01640(18) Uani 1.000000 .
C2 C 0.45917(7) 0.29049(14) 0.67943(6) 0.01822(19) Uani 1.000000 .
C3 C 0.44847(9) 0.13456(16) 0.60942(8) 0.0257(2) Uani 1.000000 .
H3a H 0.4647(7) 0.1862(4) 0.55012(12) 0.0386(3) Uiso 1.000000 GR
H3b H 0.4968(5) 0.0309(6) 0.6240(4) 0.0386(3) Uiso 1.000000 GR
H3c H 0.3771(2) 0.0859(9) 0.6089(5) 0.0386(3) Uiso 1.000000 GR
C4 C 0.65183(7) 0.42847(14) 0.61523(6) 0.01720(19) Uani 1.000000 .
C5 C 0.70564(8) 0.28788(16) 0.56946(7) 0.0216(2) Uani 1.000000 .
H5 H 0.68894(8) 0.15731(16) 0.57722(7) 0.0259(2) Uiso 1.000000 R
C6 C 0.78475(8) 0.34318(18) 0.51185(7) 0.0258(2) Uani 1.000000 .
H6 H 0.82239(8) 0.24944(18) 0.47983(7) 0.0309(3) Uiso 1.000000 R
C7 C 0.80891(8) 0.53491(18) 0.50097(7) 0.0266(2) Uani 1.000000 .
H7 H 0.86301(8) 0.56970(18) 0.46142(7) 0.0319(3) Uiso 1.000000 R
C8 C 0.75575(8) 0.67669(17) 0.54660(7) 0.0237(2) Uani 1.000000 .
H8 H 0.77265(8) 0.80711(17) 0.53861(7) 0.0285(3) Uiso 1.000000 R
C9 C 0.67713(7) 0.62177(15) 0.60425(6) 0.01914(19) Uani 1.000000 .
B6 B 0.45378(8) 0.51946(16) 0.64057(7) 0.0178(2) Uani 1.000000 .
H6a H 0.43693(8) 0.55653(16) 0.56871(7) 0.0214(2) Uiso 1.000000 R
B5 B 0.54763(8) 0.64619(16) 0.70758(7) 0.0186(2) Uani 1.000000 .
B4 B 0.60301(9) 0.48508(18) 0.78855(7) 0.0214(2) Uani 1.000000 .
H4 H 0.68454(9) 0.50163(18) 0.81473(7) 0.0257(3) Uiso 1.000000 R
B3 B 0.55036(9) 0.25673(17) 0.76686(7) 0.0210(2) Uani 1.000000 .
H3 H 0.59678(9) 0.12356(17) 0.77728(7) 0.0252(3) Uiso 1.000000 R
B11 B 0.35596(8) 0.43307(17) 0.70989(8) 0.0202(2) Uani 1.000000 .
H11 H 0.27400(8) 0.41330(17) 0.68531(8) 0.0242(3) Uiso 1.000000 R
B10 B 0.41139(9) 0.66449(17) 0.72856(8) 0.0206(2) Uani 1.000000 .
H10 H 0.36684(9) 0.79890(17) 0.71579(8) 0.0247(3) Uiso 1.000000 R
B9 B 0.50349(9) 0.64458(18) 0.82089(8) 0.0227(2) Uani 1.000000 .
H9 H 0.51853(9) 0.76577(18) 0.86812(8) 0.0273(3) Uiso 1.000000 R
B8 B 0.50374(9) 0.39840(19) 0.85703(8) 0.0229(2) Uani 1.000000 .
H8a H 0.51794(9) 0.35760(19) 0.92885(8) 0.0275(3) Uiso 1.000000 R
B7 B 0.41466(9) 0.27013(17) 0.78664(8) 0.0212(2) Uani 1.000000 .
H7a H 0.37111(9) 0.14297(17) 0.81140(8) 0.0254(3) Uiso 1.000000 R
B12 B 0.38543(9) 0.50949(18) 0.82085(8) 0.0219(2) Uani 1.000000 .
H12 H 0.32235(9) 0.54237(18) 0.86954(8) 0.0263(3) Uiso 1.000000 R


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 C9 1.3834(12) . ?
O1 B5 1.4368(13) . ?
C1 C2 1.6506(13) . ?
C1 C4 1.4801(13) . ?
C1 B6 1.7446(14) . ?
C1 B5 1.6886(15) . ?
C1 B4 1.7176(15) . ?
C1 B3 1.7037(15) . ?
C2 C3 1.5178(15) . ?
C2 B6 1.7115(15) . ?
C2 B3 1.7569(15) . ?
C2 B11 1.7291(15) . ?
C2 B7 1.7099(15) . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 C5 1.3905(13) . ?
C4 C9 1.4072(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3955(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.3930(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3913(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.3904(13) . ?
B6 H6a 1.1200 . ?
B6 B5 1.7927(16) . ?
B6 B11 1.7477(15) . ?
B6 B10 1.7532(16) . ?
B5 B4 1.7947(16) . ?
B5 B10 1.7891(16) . ?
B5 B9 1.7881(16) . ?
B4 H4 1.1200 . ?
B4 B3 1.7701(17) . ?
B4 B9 1.7734(17) . ?
B4 B8 1.7545(16) . ?
B3 H3 1.1200 . ?
B3 B8 1.7825(17) . ?
B3 B7 1.7770(16) . ?
B11 H11 1.1200 . ?
B11 B10 1.7963(17) . ?
B11 B7 1.7791(16) . ?
B11 B12 1.7739(17) . ?
B10 H10 1.1200 . ?
B10 B9 1.8083(17) . ?
B10 B12 1.7891(16) . ?
B9 H9 1.1200 . ?
B9 B8 1.8122(18) . ?
B9 B12 1.7912(17) . ?
B8 H8a 1.1200 . ?
B8 B7 1.7868(17) . ?
B8 B12 1.7872(17) . ?
B7 H7a 1.1200 . ?
B7 B12 1.7992(17) . ?
B12 H12 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B5 O1 C9 108.58(8) . . ?
C4 C1 C2 130.11(8) . . ?
B6 C1 C2 60.47(6) . . ?
B6 C1 C4 110.81(7) . . ?
B5 C1 C2 112.50(7) . . ?
B5 C1 C4 102.01(7) . . ?
B5 C1 B6 62.93(6) . . ?
B4 C1 C2 112.61(7) . . ?
B4 C1 C4 114.66(8) . . ?
B4 C1 B6 114.57(7) . . ?
B4 C1 B5 63.59(7) . . ?
B3 C1 C2 63.15(6) . . ?
B3 C1 C4 130.12(8) . . ?
B3 C1 B6 114.68(7) . . ?
B3 C1 B5 115.97(7) . . ?
B3 C1 B4 62.31(7) . . ?
C3 C2 C1 117.89(8) . . ?
B6 C2 C1 62.49(6) . . ?
B6 C2 C3 116.35(8) . . ?
B3 C2 C1 59.90(6) . . ?
B3 C2 C3 117.72(8) . . ?
B3 C2 B6 113.65(8) . . ?
B11 C2 C1 109.85(7) . . ?
B11 C2 C3 122.42(8) . . ?
B11 C2 B6 61.05(6) . . ?
B11 C2 B3 113.02(8) . . ?
B7 C2 C1 108.56(7) . . ?
B7 C2 C3 123.56(8) . . ?
B7 C2 B6 112.46(8) . . ?
B7 C2 B3 61.65(6) . . ?
B7 C2 B11 62.30(6) . . ?
H3a C3 C2 109.5 . . ?
H3b C3 C2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
C5 C4 C1 131.09(9) . . ?
C9 C4 C1 108.09(8) . . ?
C9 C4 C5 120.77(9) . . ?
H5 C5 C4 120.80(6) . . ?
C6 C5 C4 118.41(10) . . ?
C6 C5 H5 120.80(7) . . ?
H6 C6 C5 119.77(7) . . ?
C7 C6 C5 120.45(10) . . ?
C7 C6 H6 119.77(6) . . ?
H7 C7 C6 119.19(6) . . ?
C8 C7 C6 121.62(10) . . ?
C8 C7 H7 119.19(6) . . ?
H8 C8 C7 121.00(6) . . ?
C9 C8 C7 118.00(10) . . ?
C9 C8 H8 121.00(7) . . ?
C4 C9 O1 116.27(8) . . ?
C8 C9 O1 122.97(10) . . ?
C8 C9 C4 120.75(9) . . ?
C2 B6 C1 57.05(6) . . ?
H6a B6 C1 125.84(5) . . ?
H6a B6 C2 123.25(5) . . ?
B5 B6 C1 57.01(6) . . ?
B5 B6 C2 104.79(7) . . ?
B5 B6 H6a 122.45(5) . . ?
B11 B6 C1 104.77(7) . . ?
B11 B6 C2 59.97(6) . . ?
B11 B6 H6a 120.92(5) . . ?
B11 B6 B5 109.19(8) . . ?
B10 B6 C1 104.43(7) . . ?
B10 B6 C2 107.79(7) . . ?
B10 B6 H6a 121.40(5) . . ?
B10 B6 B5 60.59(6) . . ?
B10 B6 B11 61.74(6) . . ?
C1 B5 O1 105.04(7) . . ?
B6 B5 O1 112.55(8) . . ?
B6 B5 C1 60.06(6) . . ?
B4 B5 O1 115.92(8) . . ?
B4 B5 C1 58.99(6) . . ?
B4 B5 B6 108.58(8) . . ?
B10 B5 O1 135.06(9) . . ?
B10 B5 C1 105.25(7) . . ?
B10 B5 B6 58.61(6) . . ?
B10 B5 B4 107.99(7) . . ?
B9 B5 O1 138.05(9) . . ?
B9 B5 C1 105.06(8) . . ?
B9 B5 B6 107.59(7) . . ?
B9 B5 B4 59.34(6) . . ?
B9 B5 B10 60.73(6) . . ?
B5 B4 C1 57.42(6) . . ?
H4 B4 C1 125.81(5) . . ?
H4 B4 B5 121.98(5) . . ?
B3 B4 C1 58.46(6) . . ?
B3 B4 B5 107.59(8) . . ?
B3 B4 H4 120.79(5) . . ?
B9 B4 C1 104.47(8) . . ?
B9 B4 B5 60.15(6) . . ?
B9 B4 H4 121.06(5) . . ?
B9 B4 B3 110.30(8) . . ?
B8 B4 C1 104.72(8) . . ?
B8 B4 B5 108.93(8) . . ?
B8 B4 H4 121.29(5) . . ?
B8 B4 B3 60.76(7) . . ?
B8 B4 B9 61.81(7) . . ?
C2 B3 C1 56.95(6) . . ?
B4 B3 C1 59.23(6) . . ?
B4 B3 C2 105.23(8) . . ?
H3 B3 C1 125.03(5) . . ?
H3 B3 C2 124.39(5) . . ?
H3 B3 B4 122.05(5) . . ?
B8 B3 C1 104.10(8) . . ?
B8 B3 C2 104.77(8) . . ?
B8 B3 B4 59.19(7) . . ?
B8 B3 H3 123.15(5) . . ?
B7 B3 C1 103.22(8) . . ?
B7 B3 C2 57.87(6) . . ?
B7 B3 B4 107.22(8) . . ?
B7 B3 H3 122.99(5) . . ?
B7 B3 B8 60.26(7) . . ?
B6 B11 C2 58.97(6) . . ?
H11 B11 C2 124.42(5) . . ?
H11 B11 B6 122.17(5) . . ?
B10 B11 C2 105.12(7) . . ?
B10 B11 B6 59.28(6) . . ?
B10 B11 H11 122.20(5) . . ?
B7 B11 C2 58.32(6) . . ?
B7 B11 B6 107.49(8) . . ?
B7 B11 H11 121.30(5) . . ?
B7 B11 B10 108.63(8) . . ?
B12 B11 C2 105.36(8) . . ?
B12 B11 B6 107.38(8) . . ?
B12 B11 H11 122.02(5) . . ?
B12 B11 B10 60.15(7) . . ?
B12 B11 B7 60.85(7) . . ?
B5 B10 B6 60.80(6) . . ?
B11 B10 B6 58.98(6) . . ?
B11 B10 B5 107.20(8) . . ?
H10 B10 B6 121.82(5) . . ?
H10 B10 B5 122.09(5) . . ?
H10 B10 B11 122.44(5) . . ?
B9 B10 B6 108.43(8) . . ?
B9 B10 B5 59.61(6) . . ?
B9 B10 B11 107.59(8) . . ?
B9 B10 H10 121.53(5) . . ?
B12 B10 B6 106.47(8) . . ?
B12 B10 B5 106.50(8) . . ?
B12 B10 B11 59.31(6) . . ?
B12 B10 H10 122.93(5) . . ?
B12 B10 B9 59.72(7) . . ?
B4 B9 B5 60.52(6) . . ?
B10 B9 B5 59.66(6) . . ?
B10 B9 B4 108.08(8) . . ?
H9 B9 B5 122.26(5) . . ?
H9 B9 B4 122.16(5) . . ?
H9 B9 B10 121.64(5) . . ?
B8 B9 B5 106.69(8) . . ?
B8 B9 B4 58.58(7) . . ?
B8 B9 B10 107.36(8) . . ?
B8 B9 H9 122.69(5) . . ?
B12 B9 B5 106.46(8) . . ?
B12 B9 B4 106.27(8) . . ?
B12 B9 B10 59.61(6) . . ?
B12 B9 H9 122.86(5) . . ?
B12 B9 B8 59.47(7) . . ?
B3 B8 B4 60.05(6) . . ?
B9 B8 B4 59.61(7) . . ?
B9 B8 B3 107.99(8) . . ?
H8a B8 B4 122.25(5) . . ?
H8a B8 B3 121.63(5) . . ?
H8a B8 B9 121.86(5) . . ?
B7 B8 B4 107.47(8) . . ?
B7 B8 B3 59.71(7) . . ?
B7 B8 B9 108.00(8) . . ?
B7 B8 H8a 121.74(5) . . ?
B12 B8 B4 107.26(8) . . ?
B12 B8 B3 108.11(8) . . ?
B12 B8 B9 59.68(7) . . ?
B12 B8 H8a 121.80(5) . . ?
B12 B8 B7 60.45(7) . . ?
B3 B7 C2 60.48(6) . . ?
B11 B7 C2 59.38(6) . . ?
B11 B7 B3 109.69(8) . . ?
B8 B7 C2 106.59(8) . . ?
B8 B7 B3 60.02(7) . . ?
B8 B7 B11 108.38(8) . . ?
H7a B7 C2 123.35(5) . . ?
H7a B7 B3 120.62(5) . . ?
H7a B7 B11 121.03(5) . . ?
H7a B7 B8 121.95(5) . . ?
B12 B7 C2 105.08(8) . . ?
B12 B7 B3 107.82(8) . . ?
B12 B7 B11 59.43(7) . . ?
B12 B7 B8 59.79(7) . . ?
B12 B7 H7a 123.07(5) . . ?
B10 B12 B11 60.55(7) . . ?
B9 B12 B11 109.34(8) . . ?
B9 B12 B10 60.67(7) . . ?
B8 B12 B11 108.60(8) . . ?
B8 B12 B10 109.30(8) . . ?
B8 B12 B9 60.85(7) . . ?
B7 B12 B11 59.72(7) . . ?
B7 B12 B10 108.06(8) . . ?
B7 B12 B9 108.38(8) . . ?
B7 B12 B8 59.76(7) . . ?
H12 B12 B11 121.22(5) . . ?
H12 B12 B10 121.10(5) . . ?
H12 B12 B9 120.82(5) . . ?
H12 B12 B8 121.10(5) . . ?
H12 B12 B7 122.17(5) . . ?

_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_3h
_database_code_depnum_ccdc_archive 'CCDC 1961653'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C8 H13 B10 F O'
_chemical_formula_sum            'C8 H13 B10 F O'
_chemical_formula_weight         252.43
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   6.6814(7)
_cell_length_b                   20.124(2)
_cell_length_c                   9.4317(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.779(2)
_cell_angle_gamma                90
_cell_volume                     1266.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    130
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.96
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0431 before and 0.0386 after correction.
The Ratio of minimum to maximum transmission is 0.9302.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3229
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             512.1963
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12801
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         2.02
_diffrn_ambient_temperature      130.0
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -9
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -6
_reflns_number_gt                3025
_reflns_number_total             3944
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.4517
_refine_diff_density_min         -0.3637
_refine_diff_density_rms         0.0703
_refine_ls_d_res_high            0.6955
_refine_ls_d_res_low             10.0622
_refine_ls_goodness_of_fit_ref   1.0465
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.0465
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+0.3113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1346
_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:
 C8(H8), C6(H6), C5(H5)
2.b Boron cage BH refined with riding coordinates:
 C2(H2), B3(H3), B5(H5a), B6(H6a), B11(H11), B7(H7), B8(H8a), B9(H9), B10(H10),
  B12(H12)
;
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_refinement_flags_posn
F1 F -0.03245(12) 0.39401(4) 0.94380(9) 0.02647(19) Uani 1.000000 .
O1 O 0.56024(12) 0.54868(4) 0.73376(9) 0.01833(19) Uani 1.000000 .
C1 C 0.21206(17) 0.58873(6) 0.68139(12) 0.0160(2) Uani 1.000000 .
C2 C 0.0823(2) 0.65764(6) 0.69944(14) 0.0226(3) Uani 1.000000 .
H2 H -0.0488(2) 0.66005(6) 0.76897(14) 0.0271(3) Uiso 1.000000 R
C4 C 0.41811(17) 0.50672(6) 0.78699(12) 0.0171(2) Uani 1.000000 .
C3 C 0.21618(17) 0.52606(6) 0.76387(12) 0.0161(2) Uani 1.000000 .
C8 C 0.06036(18) 0.48849(6) 0.81478(13) 0.0187(2) Uani 1.000000 .
H8 H -0.07589(18) 0.50125(6) 0.79954(13) 0.0224(3) Uiso 1.000000 R
C7 C 0.11510(18) 0.43154(6) 0.88883(13) 0.0193(2) Uani 1.000000 .
C6 C 0.31211(19) 0.41065(6) 0.91153(13) 0.0207(2) Uani 1.000000 .
H6 H 0.34103(19) 0.37068(6) 0.96205(13) 0.0249(3) Uiso 1.000000 R
C5 C 0.46713(19) 0.44852(6) 0.85999(13) 0.0200(2) Uani 1.000000 .
H5 H 0.60277(19) 0.43493(6) 0.87434(13) 0.0240(3) Uiso 1.000000 R
B3 B 0.3183(2) 0.65408(7) 0.77948(14) 0.0179(3) Uani 1.000000 .
H3 H 0.3479(2) 0.65483(7) 0.89737(14) 0.0215(3) Uiso 1.000000 R
B4 B 0.45858(19) 0.60301(7) 0.66316(14) 0.0167(2) Uani 1.000000 .
B5 B 0.2966(2) 0.57997(7) 0.51274(14) 0.0186(3) Uani 1.000000 .
H5a H 0.3141(2) 0.53190(7) 0.45480(14) 0.0224(3) Uiso 1.000000 R
B6 B 0.0593(2) 0.61289(7) 0.54230(15) 0.0202(3) Uani 1.000000 .
H6a H -0.0807(2) 0.58601(7) 0.50575(15) 0.0243(3) Uiso 1.000000 R
B11 B 0.0757(2) 0.70059(7) 0.54184(15) 0.0216(3) Uani 1.000000 .
H11 H -0.0535(2) 0.73240(7) 0.50364(15) 0.0260(3) Uiso 1.000000 R
B7 B 0.2392(2) 0.72587(7) 0.68718(15) 0.0211(3) Uani 1.000000 .
H7 H 0.2177(2) 0.77440(7) 0.74254(15) 0.0253(3) Uiso 1.000000 R
B8 B 0.4841(2) 0.69143(7) 0.66329(15) 0.0197(3) Uani 1.000000 .
H8a H 0.6250(2) 0.71671(7) 0.70339(15) 0.0236(3) Uiso 1.000000 R
B9 B 0.4709(2) 0.64562(7) 0.49754(15) 0.0197(3) Uani 1.000000 .
H9 H 0.6037(2) 0.64124(7) 0.43003(15) 0.0236(3) Uiso 1.000000 R
B10 B 0.2167(2) 0.65256(7) 0.42287(15) 0.0215(3) Uani 1.000000 .
H10 H 0.1818(2) 0.65343(7) 0.30554(15) 0.0258(3) Uiso 1.000000 R
B12 B 0.3326(2) 0.72131(7) 0.51371(15) 0.0210(3) Uani 1.000000 .
H12 H 0.3752(2) 0.76716(7) 0.45498(15) 0.0252(3) Uiso 1.000000 R


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
F1 C7 1.3640(13) . ?
O1 C4 1.3832(14) . ?
O1 B4 1.4339(15) . ?
C1 C2 1.6487(17) . ?
C1 C3 1.4814(16) . ?
C1 B3 1.7396(17) . ?
C1 B4 1.6889(17) . ?
C1 B5 1.7228(18) . ?
C1 B6 1.6941(18) . ?
C2 H2 1.1200 . ?
C2 B3 1.7169(19) . ?
C2 B6 1.7346(19) . ?
C2 B11 1.7183(19) . ?
C2 B7 1.735(2) . ?
C4 C3 1.4110(16) . ?
C4 C5 1.3898(16) . ?
C3 C8 1.3909(16) . ?
C8 H8 0.9500 . ?
C8 C7 1.3822(17) . ?
C7 C6 1.3885(18) . ?
C6 H6 0.9500 . ?
C6 C5 1.3923(17) . ?
C5 H5 0.9500 . ?
B3 H3 1.1200 . ?
B3 B4 1.7993(19) . ?
B3 B7 1.7549(19) . ?
B3 B8 1.763(2) . ?
B4 B5 1.8027(19) . ?
B4 B8 1.7875(19) . ?
B4 B9 1.7874(19) . ?
B5 H5a 1.1200 . ?
B5 B6 1.754(2) . ?
B5 B9 1.772(2) . ?
B5 B10 1.759(2) . ?
B6 H6a 1.1200 . ?
B6 B11 1.768(2) . ?
B6 B10 1.768(2) . ?
B11 H11 1.1200 . ?
B11 B7 1.785(2) . ?
B11 B10 1.784(2) . ?
B11 B12 1.799(2) . ?
B7 H7 1.1200 . ?
B7 B8 1.801(2) . ?
B7 B12 1.781(2) . ?
B8 H8a 1.1200 . ?
B8 B9 1.813(2) . ?
B8 B12 1.799(2) . ?
B9 H9 1.1200 . ?
B9 B10 1.812(2) . ?
B9 B12 1.792(2) . ?
B10 H10 1.1200 . ?
B10 B12 1.784(2) . ?
B12 H12 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B4 O1 C4 108.42(9) . . ?
C3 C1 C2 131.17(10) . . ?
B3 C1 C2 60.82(7) . . ?
B3 C1 C3 111.57(9) . . ?
B4 C1 C2 112.82(9) . . ?
B4 C1 C3 101.83(9) . . ?
B4 C1 B3 63.29(7) . . ?
B5 C1 C2 112.28(9) . . ?
B5 C1 C3 113.53(9) . . ?
B5 C1 B3 115.13(9) . . ?
B5 C1 B4 63.78(8) . . ?
B6 C1 C2 62.50(8) . . ?
B6 C1 C3 130.25(10) . . ?
B6 C1 B3 114.20(9) . . ?
B6 C1 B4 115.24(9) . . ?
B6 C1 B5 61.75(8) . . ?
H2 C2 C1 121.79(6) . . ?
B3 C2 C1 62.21(7) . . ?
B3 C2 H2 118.16(6) . . ?
B6 C2 C1 60.03(7) . . ?
B6 C2 H2 118.91(6) . . ?
B6 C2 B3 113.30(10) . . ?
B11 C2 C1 108.98(10) . . ?
B11 C2 H2 119.79(6) . . ?
B11 C2 B3 112.69(10) . . ?
B11 C2 B6 61.61(8) . . ?
B7 C2 C1 109.64(10) . . ?
B7 C2 H2 119.79(6) . . ?
B7 C2 B3 61.11(8) . . ?
B7 C2 B6 112.50(10) . . ?
B7 C2 B11 62.25(8) . . ?
C3 C4 O1 116.34(10) . . ?
C5 C4 O1 123.02(10) . . ?
C5 C4 C3 120.64(11) . . ?
C4 C3 C1 108.02(10) . . ?
C8 C3 C1 130.46(11) . . ?
C8 C3 C4 121.52(11) . . ?
H8 C8 C3 121.91(7) . . ?
C7 C8 C3 116.17(11) . . ?
C7 C8 H8 121.91(7) . . ?
C8 C7 F1 118.21(11) . . ?
C6 C7 F1 118.10(11) . . ?
C6 C7 C8 123.68(11) . . ?
H6 C6 C7 120.12(7) . . ?
C5 C6 C7 119.75(11) . . ?
C5 C6 H6 120.12(7) . . ?
C6 C5 C4 118.22(11) . . ?
H5 C5 C4 120.89(7) . . ?
H5 C5 C6 120.89(7) . . ?
C2 B3 C1 56.97(7) . . ?
H3 B3 C1 125.86(6) . . ?
H3 B3 C2 123.37(6) . . ?
B4 B3 C1 56.98(7) . . ?
B4 B3 C2 104.49(9) . . ?
B4 B3 H3 122.75(6) . . ?
B7 B3 C1 104.67(9) . . ?
B7 B3 C2 59.96(8) . . ?
B7 B3 H3 121.06(6) . . ?
B7 B3 B4 108.73(10) . . ?
B8 B3 C1 104.13(9) . . ?
B8 B3 C2 107.47(10) . . ?
B8 B3 H3 121.70(6) . . ?
B8 B3 B4 60.22(8) . . ?
B8 B3 B7 61.57(8) . . ?
C1 B4 O1 105.39(9) . . ?
B3 B4 O1 113.66(10) . . ?
B3 B4 C1 59.73(7) . . ?
B5 B4 O1 114.97(10) . . ?
B5 B4 C1 59.02(7) . . ?
B5 B4 B3 108.44(9) . . ?
B8 B4 O1 135.70(10) . . ?
B8 B4 C1 105.23(9) . . ?
B8 B4 B3 58.89(8) . . ?
B8 B4 B5 108.06(9) . . ?
B9 B4 O1 136.94(10) . . ?
B9 B4 C1 104.90(9) . . ?
B9 B4 B3 107.84(9) . . ?
B9 B4 B5 59.13(8) . . ?
B9 B4 B8 60.96(8) . . ?
B4 B5 C1 57.19(7) . . ?
H5a B5 C1 125.83(6) . . ?
H5a B5 B4 122.24(6) . . ?
B6 B5 C1 58.32(7) . . ?
B6 B5 B4 106.90(9) . . ?
B6 B5 H5a 121.35(7) . . ?
B9 B5 C1 104.17(9) . . ?
B9 B5 B4 60.00(8) . . ?
B9 B5 H5a 121.36(6) . . ?
B9 B5 B6 109.53(10) . . ?
B10 B5 C1 104.74(9) . . ?
B10 B5 B4 108.80(10) . . ?
B10 B5 H5a 121.25(6) . . ?
B10 B5 B6 60.46(8) . . ?
B10 B5 B9 61.78(8) . . ?
C2 B6 C1 57.47(7) . . ?
B5 B6 C1 59.93(7) . . ?
B5 B6 C2 106.77(10) . . ?
H6a B6 C1 124.22(6) . . ?
H6a B6 C2 123.49(6) . . ?
H6a B6 B5 121.10(7) . . ?
B11 B6 C1 104.67(10) . . ?
B11 B6 C2 58.74(8) . . ?
B11 B6 B5 108.66(10) . . ?
B11 B6 H6a 122.17(7) . . ?
B10 B6 C1 105.54(10) . . ?
B10 B6 C2 106.21(10) . . ?
B10 B6 B5 59.91(8) . . ?
B10 B6 H6a 122.38(6) . . ?
B10 B6 B11 60.60(8) . . ?
B6 B11 C2 59.65(8) . . ?
H11 B11 C2 123.56(6) . . ?
H11 B11 B6 121.61(7) . . ?
B7 B11 C2 59.34(8) . . ?
B7 B11 B6 108.56(10) . . ?
B7 B11 H11 121.18(6) . . ?
B10 B11 C2 106.22(10) . . ?
B10 B11 B6 59.71(8) . . ?
B10 B11 H11 121.97(6) . . ?
B10 B11 B7 108.37(10) . . ?
B12 B11 C2 105.05(10) . . ?
B12 B11 B6 106.95(10) . . ?
B12 B11 H11 123.10(6) . . ?
B12 B11 B7 59.62(8) . . ?
B12 B11 B10 59.74(8) . . ?
B3 B7 C2 58.93(8) . . ?
B11 B7 C2 58.41(8) . . ?
B11 B7 B3 107.74(10) . . ?
H7 B7 C2 124.58(6) . . ?
H7 B7 B3 121.93(6) . . ?
H7 B7 B11 121.26(6) . . ?
B8 B7 C2 105.04(9) . . ?
B8 B7 B3 59.44(8) . . ?
B8 B7 B11 108.67(10) . . ?
B8 B7 H7 122.12(6) . . ?
B12 B7 C2 105.08(10) . . ?
B12 B7 B3 107.62(10) . . ?
B12 B7 B11 60.57(8) . . ?
B12 B7 H7 122.11(6) . . ?
B12 B7 B8 60.30(8) . . ?
B4 B8 B3 60.89(7) . . ?
B7 B8 B3 58.98(8) . . ?
B7 B8 B4 107.23(9) . . ?
H8a B8 B3 121.79(6) . . ?
H8a B8 B4 122.06(6) . . ?
H8a B8 B7 122.49(6) . . ?
B9 B8 B3 108.27(9) . . ?
B9 B8 B4 59.52(8) . . ?
B9 B8 B7 107.30(9) . . ?
B9 B8 H8a 121.78(6) . . ?
B12 B8 B3 106.47(10) . . ?
B12 B8 B4 106.39(9) . . ?
B12 B8 B7 59.32(8) . . ?
B12 B8 H8a 123.01(6) . . ?
B12 B8 B9 59.47(8) . . ?
B5 B9 B4 60.86(8) . . ?
B8 B9 B4 59.52(7) . . ?
B8 B9 B5 108.29(9) . . ?
H9 B9 B4 122.03(6) . . ?
H9 B9 B5 121.94(6) . . ?
H9 B9 B8 121.58(6) . . ?
B10 B9 B4 107.12(9) . . ?
B10 B9 B5 58.76(8) . . ?
B10 B9 B8 107.52(10) . . ?
B10 B9 H9 122.56(6) . . ?
B12 B9 B4 106.71(9) . . ?
B12 B9 B5 106.45(10) . . ?
B12 B9 B8 59.87(8) . . ?
B12 B9 H9 122.77(6) . . ?
B12 B9 B10 59.34(8) . . ?
B6 B10 B5 59.63(8) . . ?
B11 B10 B5 107.71(10) . . ?
B11 B10 B6 59.70(8) . . ?
B9 B10 B5 59.46(8) . . ?
B9 B10 B6 107.04(10) . . ?
B9 B10 B11 108.11(10) . . ?
H10 B10 B5 122.21(6) . . ?
H10 B10 B6 122.31(6) . . ?
H10 B10 B11 121.45(6) . . ?
H10 B10 B9 122.12(6) . . ?
B12 B10 B5 107.34(9) . . ?
B12 B10 B6 107.57(10) . . ?
B12 B10 B11 60.53(8) . . ?
B12 B10 B9 59.76(8) . . ?
B12 B10 H10 121.81(6) . . ?
B7 B12 B11 59.82(8) . . ?
B8 B12 B11 108.14(10) . . ?
B8 B12 B7 60.38(8) . . ?
B9 B12 B11 108.38(10) . . ?
B9 B12 B7 109.08(10) . . ?
B9 B12 B8 60.65(8) . . ?
B10 B12 B11 59.73(8) . . ?
B10 B12 B7 108.52(10) . . ?
B10 B12 B8 109.38(10) . . ?
B10 B12 B9 60.90(8) . . ?
H12 B12 B11 122.09(6) . . ?
H12 B12 B7 121.37(6) . . ?
H12 B12 B8 121.08(6) . . ?
H12 B12 B9 120.90(6) . . ?
H12 B12 B10 121.07(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



