# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1976330'
loop_
_audit_author_name
_audit_author_address
Wang
;Xi An Modern Chemistry Research Institute
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
# start Validation Reply Form 
_vrf_THETM01_1                   
; 
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575 
RESPONSE: The molecule is slightly disordered. 
;
_vrf_PLAT360_1                   
; 
PROBLEM: Short  C(sp3)-C(sp3) Bond  C18      - C22      .       1.06 Ang. 
RESPONSE: The molecule is slightly disordered. 
;
_vrf_PLAT220_1                   
; 
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        6.5 Ratio 
RESPONSE: The molecule is slightly disordered. 
;
_vrf_PLAT241_1                   
; 
PROBLEM: High   MainMol Ueq as Compared to Neighbors of        C22 Check 
RESPONSE: The molecule is slightly disordered. 
;
_vrf_PLAT410_1                   
; 
PROBLEM: Short Intra H...H Contact  H18A     ..H22A     .       1.83 Ang. 
RESPONSE: The molecule is slightly disordered. 
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H44 B10 O4'
_chemical_formula_sum            'C22 H44 B10 O4'
_chemical_formula_weight         480.67

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.486(5)
_cell_length_b                   11.704(6)
_cell_length_c                   13.581(7)
_cell_angle_alpha                87.493(9)
_cell_angle_beta                 84.584(8)
_cell_angle_gamma                66.838(7)
_cell_volume                     1525.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1886
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      23.37


_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6963
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.506
_diffrn_reflns_theta_max         24.024
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.860
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.860
_reflns_number_total             4756
_reflns_number_gt                3089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1942P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4756
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.2813
_refine_ls_wR_factor_gt          0.2398
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5060(5) 0.7362(5) 0.3854(3) 0.0792(12) Uani 1 1 d . . . . .
B2 B 0.4117(4) 0.8859(4) 0.3342(3) 0.0751(12) Uani 1 1 d . . . . .
B3 B 0.4294(4) 0.7496(4) 0.2725(3) 0.0685(10) Uani 1 1 d . . . . .
B4 B 0.4454(3) 0.8773(3) 0.2043(2) 0.0566(9) Uani 1 1 d . . . . .
B5 B 0.5626(3) 0.7207(3) 0.1739(2) 0.0546(8) Uani 1 1 d . . . . .
B6 B 0.7209(4) 0.6925(3) 0.2288(3) 0.0602(9) Uani 1 1 d . . . . .
B7 B 0.6856(4) 0.7030(4) 0.3572(3) 0.0718(11) Uani 1 1 d . . . . .
B8 B 0.5684(5) 0.8543(4) 0.3880(3) 0.0770(12) Uani 1 1 d . . . . .
B9 B 0.5313(4) 0.9424(4) 0.2766(3) 0.0685(10) Uani 1 1 d . . . . .
B10 B 0.5990(4) 0.6358(4) 0.2861(3) 0.0691(10) Uani 1 1 d . . . . .
C1 C 0.3513(3) 0.9624(3) 0.1261(2) 0.0606(8) Uani 1 1 d . . . . .
C2 C 0.2211(3) 1.0329(3) 0.1433(2) 0.0610(8) Uani 1 1 d . . . . .
H2 H 0.1795 1.0334 0.2069 0.073 Uiso 1 1 calc R U . . .
C3 C 0.1348(3) 1.1126(3) 0.0674(2) 0.0557(8) Uani 1 1 d . . . . .
C4 C -0.1035(3) 1.2647(3) 0.0466(3) 0.0710(9) Uani 1 1 d . . . . .
C5 C -0.1221(5) 1.2064(5) -0.0441(4) 0.1208(17) Uani 1 1 d . . . . .
H5A H -0.1916 1.2676 -0.0809 0.181 Uiso 1 1 calc R U . . .
H5B H -0.0355 1.1744 -0.0844 0.181 Uiso 1 1 calc R U . . .
H5C H -0.1511 1.1397 -0.0250 0.181 Uiso 1 1 calc R U . . .
C6 C -0.0614(5) 1.3703(4) 0.0200(5) 0.1246(19) Uani 1 1 d . . . . .
H6A H -0.1307 1.4310 -0.0173 0.187 Uiso 1 1 calc R U . . .
H6B H -0.0528 1.4076 0.0793 0.187 Uiso 1 1 calc R U . . .
H6C H 0.0263 1.3404 -0.0190 0.187 Uiso 1 1 calc R U . . .
C7 C -0.2304(5) 1.3045(6) 0.1189(4) 0.153(3) Uani 1 1 d . . . . .
H7A H -0.3075 1.3662 0.0885 0.230 Uiso 1 1 calc R U . . .
H7B H -0.2523 1.2339 0.1379 0.230 Uiso 1 1 calc R U . . .
H7C H -0.2125 1.3389 0.1764 0.230 Uiso 1 1 calc R U . . .
C8 C 0.5705(3) 0.6648(3) 0.0703(2) 0.0544(7) Uani 1 1 d . . . . .
H23 H 0.5335 0.6048 0.0679 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6236(3) 0.6930(3) -0.0137(2) 0.0609(8) Uani 1 1 d . . . . .
C10 C 0.6353(3) 0.6269(3) -0.1065(2) 0.0561(7) Uani 1 1 d . . . . .
C11 C 0.7236(4) 0.6207(3) -0.2802(2) 0.0736(10) Uani 1 1 d . . . . .
C12 C 0.8314(5) 0.4892(4) -0.2752(3) 0.1122(16) Uani 1 1 d . . . . .
H12A H 0.8531 0.4535 -0.3400 0.168 Uiso 1 1 calc R U . . .
H12B H 0.9142 0.4902 -0.2512 0.168 Uiso 1 1 calc R U . . .
H12C H 0.7952 0.4406 -0.2312 0.168 Uiso 1 1 calc R U . . .
C13 C 0.5940(5) 0.6278(5) -0.3217(3) 0.1242(19) Uani 1 1 d . . . . .
H13A H 0.6166 0.5929 -0.3869 0.186 Uiso 1 1 calc R U . . .
H13B H 0.5515 0.5820 -0.2799 0.186 Uiso 1 1 calc R U . . .
H13C H 0.5304 0.7131 -0.3252 0.186 Uiso 1 1 calc R U . . .
C14 C 0.7840(7) 0.7060(5) -0.3352(3) 0.139(2) Uani 1 1 d . . . . .
H14A H 0.8095 0.6805 -0.4029 0.208 Uiso 1 1 calc R U . . .
H14B H 0.7158 0.7898 -0.3325 0.208 Uiso 1 1 calc R U . . .
H14C H 0.8650 0.7017 -0.3050 0.208 Uiso 1 1 calc R U . . .
C15 C 0.8169(4) 0.8637(5) 0.2868(4) 0.0870(12) Uani 1 1 d . . . . .
C16 C 0.8007(6) 0.9702(5) 0.3523(4) 0.1213(17) Uani 1 1 d . . . . .
H16A H 0.7147 1.0393 0.3395 0.146 Uiso 1 1 calc R U . . .
H16B H 0.7913 0.9448 0.4206 0.146 Uiso 1 1 calc R U . . .
C17 C 0.9128(7) 1.0141(6) 0.3409(3) 0.1293(19) Uani 1 1 d . . . . .
H17A H 0.9257 1.0372 0.2724 0.155 Uiso 1 1 calc R U . . .
H17B H 0.9986 0.9476 0.3579 0.155 Uiso 1 1 calc R U . . .
C18 C 0.8810(13) 1.1284(10) 0.4083(6) 0.219(5) Uani 1 1 d . . . . .
H18A H 0.7870 1.1452 0.4366 0.263 Uiso 1 1 calc R U . . .
H18B H 0.9395 1.0923 0.4620 0.263 Uiso 1 1 calc R U . . .
C19 C 0.882(2) 1.2186(9) 0.4012(6) 0.347(11) Uani 1 1 d . . . . .
H19A H 0.8187 1.2581 0.3508 0.417 Uiso 1 1 calc R U . . .
H19B H 0.9742 1.2039 0.3697 0.417 Uiso 1 1 calc R U . . .
C20 C 0.8566(10) 1.3180(6) 0.4698(5) 0.191(4) Uani 1 1 d . . . . .
H20A H 0.8680 1.3869 0.4348 0.287 Uiso 1 1 calc R U . . .
H20B H 0.7634 1.3441 0.5005 0.287 Uiso 1 1 calc R U . . .
H20C H 0.9215 1.2889 0.5197 0.287 Uiso 1 1 calc R U . . .
C21 C 0.6930(3) 0.8265(3) 0.2903(2) 0.0649(9) Uani 1 1 d . . . . .
C22 C 0.6210(3) 0.8356(3) 0.1865(2) 0.0530(7) Uani 1 1 d . . . . .
H1 H 0.460(4) 0.710(4) 0.449(3) 0.097(11) Uiso 1 1 d . . . . .
H3 H 0.531(3) 1.035(3) 0.269(2) 0.053(7) Uiso 1 1 d . . . . .
H4 H 0.667(3) 0.869(3) 0.129(2) 0.052(7) Uiso 1 1 d . . . . .
H5 H 0.329(4) 0.726(3) 0.265(2) 0.083(10) Uiso 1 1 d . . . . .
H6 H 0.307(4) 0.951(3) 0.366(3) 0.087(11) Uiso 1 1 d . . . . .
H7 H 0.592(4) 0.889(4) 0.452(3) 0.103(12) Uiso 1 1 d . . . . .
H8 H 0.773(4) 0.655(4) 0.403(3) 0.098(12) Uiso 1 1 d . . . . .
H9 H 0.834(5) 0.894(5) 0.223(4) 0.120(17) Uiso 1 1 d . . . . .
H10 H 0.912(5) 0.784(5) 0.290(3) 0.127(16) Uiso 1 1 d . . . . .
H11 H 0.394(4) 0.963(4) 0.050(3) 0.100(12) Uiso 1 1 d . . . . .
H12 H 0.674(3) 0.755(3) -0.015(2) 0.067(9) Uiso 1 1 d . . . . .
H24 H 0.821(3) 0.645(3) 0.191(2) 0.064(8) Uiso 1 1 d . . . . .
H25 H 0.628(4) 0.528(4) 0.286(3) 0.089(11) Uiso 1 1 d . . . . .
O1 O 0.1762(2) 1.1236(2) -0.01596(17) 0.0739(7) Uani 1 1 d . . . . .
O2 O 0.0038(2) 1.1711(2) 0.10431(16) 0.0754(7) Uani 1 1 d . . . . .
O3 O 0.6025(3) 0.5406(2) -0.11343(16) 0.0804(8) Uani 1 1 d . . . . .
O4 O 0.6918(3) 0.6738(2) -0.18004(15) 0.0734(7) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B8 1.750(7) . ?
B1 B3 1.769(6) . ?
B1 B10 1.772(6) . ?
B1 B7 1.774(6) . ?
B1 B2 1.787(6) . ?
B2 B9 1.744(6) . ?
B2 B8 1.759(6) . ?
B2 B4 1.766(5) . ?
B2 B3 1.771(6) . ?
B3 B10 1.774(6) . ?
B3 B4 1.779(6) . ?
B3 B5 1.782(5) . ?
B4 C1 1.557(5) . ?
B4 C22 1.705(4) . ?
B4 B9 1.769(5) . ?
B4 B5 1.799(5) . ?
B5 C8 1.559(4) . ?
B5 C22 1.702(5) . ?
B5 B10 1.771(5) . ?
B5 B6 1.788(5) . ?
B6 C22 1.697(5) . ?
B6 C21 1.718(5) . ?
B6 B7 1.748(5) . ?
B6 B10 1.765(6) . ?
B7 C21 1.697(6) . ?
B7 B8 1.755(6) . ?
B7 B10 1.781(6) . ?
B8 C21 1.717(5) . ?
B8 B9 1.778(6) . ?
B9 C22 1.714(4) . ?
B9 C21 1.725(5) . ?
C1 C2 1.292(4) . ?
C2 C3 1.476(4) . ?
C3 O1 1.194(3) . ?
C3 O2 1.329(3) . ?
C4 O2 1.484(4) . ?
C4 C6 1.487(6) . ?
C4 C5 1.499(6) . ?
C4 C7 1.502(6) . ?
C8 C9 1.308(4) . ?
C9 C10 1.478(4) . ?
C10 O3 1.199(4) . ?
C10 O4 1.321(4) . ?
C11 O4 1.473(4) . ?
C11 C13 1.492(6) . ?
C11 C12 1.512(6) . ?
C11 C14 1.516(6) . ?
C15 C16 1.508(6) . ?
C15 C21 1.520(5) . ?
C16 C17 1.451(7) . ?
C17 C18 1.561(10) . ?
C18 C19 1.061(9) . ?
C19 C20 1.448(10) . ?
C21 C22 1.641(4) . ?

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
B8 B1 B3 107.8(3) . . ?
B8 B1 B10 108.2(3) . . ?
B3 B1 B10 60.1(2) . . ?
B8 B1 B7 59.7(3) . . ?
B3 B1 B7 107.9(3) . . ?
B10 B1 B7 60.3(2) . . ?
B8 B1 B2 59.6(3) . . ?
B3 B1 B2 59.7(2) . . ?
B10 B1 B2 107.7(3) . . ?
B7 B1 B2 107.1(3) . . ?
B9 B2 B8 61.0(3) . . ?
B9 B2 B4 60.5(2) . . ?
B8 B2 B4 109.0(3) . . ?
B9 B2 B3 108.6(3) . . ?
B8 B2 B3 107.4(3) . . ?
B4 B2 B3 60.4(2) . . ?
B9 B2 B1 108.3(3) . . ?
B8 B2 B1 59.1(3) . . ?
B4 B2 B1 108.3(3) . . ?
B3 B2 B1 59.6(2) . . ?
B1 B3 B2 60.6(3) . . ?
B1 B3 B10 60.0(2) . . ?
B2 B3 B10 108.3(3) . . ?
B1 B3 B4 108.5(3) . . ?
B2 B3 B4 59.7(2) . . ?
B10 B3 B4 108.3(3) . . ?
B1 B3 B5 108.2(3) . . ?
B2 B3 B5 108.3(3) . . ?
B10 B3 B5 59.7(2) . . ?
B4 B3 B5 60.68(19) . . ?
C1 B4 C22 119.0(3) . . ?
C1 B4 B2 127.1(3) . . ?
C22 B4 B2 103.6(2) . . ?
C1 B4 B9 117.9(3) . . ?
C22 B4 B9 59.09(19) . . ?
B2 B4 B9 59.1(2) . . ?
C1 B4 B3 129.2(3) . . ?
C22 B4 B3 103.2(2) . . ?
B2 B4 B3 59.9(2) . . ?
B9 B4 B3 107.2(3) . . ?
C1 B4 B5 120.6(2) . . ?
C22 B4 B5 58.05(18) . . ?
B2 B4 B5 107.8(3) . . ?
B9 B4 B5 108.1(2) . . ?
B3 B4 B5 59.7(2) . . ?
C8 B5 C22 120.6(2) . . ?
C8 B5 B10 125.8(3) . . ?
C22 B5 B10 103.5(2) . . ?
C8 B5 B3 128.1(3) . . ?
C22 B5 B3 103.2(2) . . ?
B10 B5 B3 59.9(2) . . ?
C8 B5 B6 118.9(2) . . ?
C22 B5 B6 58.12(19) . . ?
B10 B5 B6 59.4(2) . . ?
B3 B5 B6 106.9(2) . . ?
C8 B5 B4 121.5(2) . . ?
C22 B5 B4 58.19(18) . . ?
B10 B5 B4 107.6(2) . . ?
B3 B5 B4 59.6(2) . . ?
B6 B5 B4 107.2(2) . . ?
C22 B6 C21 57.45(18) . . ?
C22 B6 B7 104.3(2) . . ?
C21 B6 B7 58.6(2) . . ?
C22 B6 B10 104.0(3) . . ?
C21 B6 B10 105.7(3) . . ?
B7 B6 B10 60.9(2) . . ?
C22 B6 B5 58.39(18) . . ?
C21 B6 B5 105.7(2) . . ?
B7 B6 B5 108.7(3) . . ?
B10 B6 B5 59.8(2) . . ?
C21 B7 B6 59.8(2) . . ?
C21 B7 B8 59.6(2) . . ?
B6 B7 B8 109.1(3) . . ?
C21 B7 B1 105.8(3) . . ?
B6 B7 B1 108.3(3) . . ?
B8 B7 B1 59.5(3) . . ?
C21 B7 B10 105.9(3) . . ?
B6 B7 B10 60.0(2) . . ?
B8 B7 B10 107.6(3) . . ?
B1 B7 B10 59.8(2) . . ?
C21 B8 B1 106.0(3) . . ?
C21 B8 B7 58.5(2) . . ?
B1 B8 B7 60.8(3) . . ?
C21 B8 B2 105.2(2) . . ?
B1 B8 B2 61.2(3) . . ?
B7 B8 B2 109.2(3) . . ?
C21 B8 B9 59.1(2) . . ?
B1 B8 B9 108.5(3) . . ?
B7 B8 B9 108.0(3) . . ?
B2 B8 B9 59.1(2) . . ?
C22 B9 C21 57.01(17) . . ?
C22 B9 B2 104.2(3) . . ?
C21 B9 B2 105.5(3) . . ?
C22 B9 B4 58.58(18) . . ?
C21 B9 B4 105.7(2) . . ?
B2 B9 B4 60.4(2) . . ?
C22 B9 B8 103.4(3) . . ?
C21 B9 B8 58.7(2) . . ?
B2 B9 B8 59.9(3) . . ?
B4 B9 B8 108.0(3) . . ?
B6 B10 B5 60.8(2) . . ?
B6 B10 B1 107.6(3) . . ?
B5 B10 B1 108.6(3) . . ?
B6 B10 B3 108.3(3) . . ?
B5 B10 B3 60.4(2) . . ?
B1 B10 B3 59.8(2) . . ?
B6 B10 B7 59.1(2) . . ?
B5 B10 B7 108.0(3) . . ?
B1 B10 B7 59.9(2) . . ?
B3 B10 B7 107.4(3) . . ?
C2 C1 B4 125.0(3) . . ?
C1 C2 C3 123.6(3) . . ?
O1 C3 O2 124.2(3) . . ?
O1 C3 C2 124.9(3) . . ?
O2 C3 C2 110.9(3) . . ?
O2 C4 C6 109.3(3) . . ?
O2 C4 C5 110.1(3) . . ?
C6 C4 C5 111.0(4) . . ?
O2 C4 C7 102.5(3) . . ?
C6 C4 C7 111.0(4) . . ?
C5 C4 C7 112.5(4) . . ?
C9 C8 B5 127.1(3) . . ?
C8 C9 C10 122.5(3) . . ?
O3 C10 O4 124.8(3) . . ?
O3 C10 C9 124.9(3) . . ?
O4 C10 C9 110.3(3) . . ?
O4 C11 C13 110.6(3) . . ?
O4 C11 C12 108.6(3) . . ?
C13 C11 C12 112.8(4) . . ?
O4 C11 C14 101.3(3) . . ?
C13 C11 C14 111.6(4) . . ?
C12 C11 C14 111.3(4) . . ?
C16 C15 C21 116.2(4) . . ?
C17 C16 C15 116.0(5) . . ?
C16 C17 C18 111.3(6) . . ?
C19 C18 C17 137.9(9) . . ?
C18 C19 C20 134.2(10) . . ?
C15 C21 C22 117.2(3) . . ?
C15 C21 B7 122.7(3) . . ?
C22 C21 B7 109.1(3) . . ?
C15 C21 B8 124.6(3) . . ?
C22 C21 B8 109.4(2) . . ?
B7 C21 B8 61.8(2) . . ?
C15 C21 B6 115.7(3) . . ?
C22 C21 B6 60.63(19) . . ?
B7 C21 B6 61.6(2) . . ?
B8 C21 B6 112.3(3) . . ?
C15 C21 B9 117.8(3) . . ?
C22 C21 B9 61.14(19) . . ?
B7 C21 B9 113.2(3) . . ?
B8 C21 B9 62.2(2) . . ?
B6 C21 B9 113.3(2) . . ?
C21 C22 B6 61.92(19) . . ?
C21 C22 B5 113.4(2) . . ?
B6 C22 B5 63.5(2) . . ?
C21 C22 B4 112.7(2) . . ?
B6 C22 B4 116.1(3) . . ?
B5 C22 B4 63.76(19) . . ?
C21 C22 B9 61.9(2) . . ?
B6 C22 B9 115.0(2) . . ?
B5 C22 B9 115.5(2) . . ?
B4 C22 B9 62.3(2) . . ?
C3 O2 C4 122.4(2) . . ?
C10 O4 C11 121.9(3) . . ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3

