# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_AX2331
_database_code_depnum_ccdc_archive 'CCDC 2166467'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H32 B2 O4'
_chemical_formula_weight         370.08

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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.931(5)
_cell_length_b                   9.526(2)
_cell_length_c                   9.259(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2110.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.69

_exptl_crystal_description       'part of a block'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            43195
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.702
_diffrn_reflns_theta_max         27.989
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5099
_reflns_number_gt                4752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0700P)²+0.8267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2107 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.41(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5099
_refine_ls_number_parameters     252
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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 0.29645(11) 0.6923(3) 0.2239(3) 0.0225(5) Uani 1 1 d . . . . .
B2 B 0.39594(11) 0.9055(3) 0.2139(3) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.33369(9) 0.7029(2) 0.0881(3) 0.0222(4) Uani 1 1 d . . . . .
H1 H 0.313295 0.692111 -0.005488 0.027 Uiso 1 1 calc R U . . .
C2 C 0.38238(9) 0.8075(2) 0.0843(2) 0.0206(4) Uani 1 1 d . . . . .
H2 H 0.388046 0.852597 -0.012166 0.025 Uiso 1 1 calc R U . . .
C3 C 0.39435(9) 0.6523(2) 0.0855(2) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.408596 0.614858 0.179475 0.026 Uiso 1 1 calc R U . . .
C4 C 0.41556(9) 0.5787(2) -0.0450(3) 0.0215(4) Uani 1 1 d . . . . .
C5 C 0.40439(10) 0.6265(2) -0.1853(3) 0.0258(5) Uani 1 1 d . . . . .
H5 H 0.383905 0.710895 -0.198661 0.031 Uiso 1 1 calc R U . . .
C6 C 0.42293(12) 0.5517(3) -0.3051(3) 0.0329(5) Uani 1 1 d . . . . .
H6 H 0.414787 0.584750 -0.399596 0.039 Uiso 1 1 calc R U . . .
C7 C 0.45328(12) 0.4289(3) -0.2868(3) 0.0366(6) Uani 1 1 d . . . . .
H7 H 0.465507 0.377193 -0.368595 0.044 Uiso 1 1 calc R U . . .
C8 C 0.46568(12) 0.3822(3) -0.1493(4) 0.0365(6) Uani 1 1 d . . . . .
H8 H 0.487190 0.299251 -0.136626 0.044 Uiso 1 1 calc R U . . .
C9 C 0.44678(10) 0.4560(2) -0.0295(3) 0.0280(5) Uani 1 1 d . . . . .
H9 H 0.455260 0.422371 0.064550 0.034 Uiso 1 1 calc R U . . .
C10 C 0.21778(10) 0.7058(3) 0.3601(3) 0.0297(5) Uani 1 1 d . . . . .
C11 C 0.26711(10) 0.6559(3) 0.4543(3) 0.0304(5) Uani 1 1 d . . . . .
C12 C 0.16440(12) 0.6217(4) 0.3760(3) 0.0393(7) Uani 1 1 d . . . . .
H12A H 0.135084 0.663611 0.315946 0.059 Uiso 1 1 calc R U . . .
H12B H 0.152547 0.622430 0.477326 0.059 Uiso 1 1 calc R U . . .
H12C H 0.171026 0.524789 0.345028 0.059 Uiso 1 1 calc R U . . .
C13 C 0.20635(15) 0.8631(3) 0.3768(4) 0.0464(8) Uani 1 1 d . . . . .
H13A H 0.241889 0.914131 0.380268 0.070 Uiso 1 1 calc R U . . .
H13B H 0.185562 0.879661 0.466426 0.070 Uiso 1 1 calc R U . . .
H13C H 0.184272 0.896306 0.294462 0.070 Uiso 1 1 calc R U . . .
C14 C 0.26698(15) 0.4971(3) 0.4742(4) 0.0469(8) Uani 1 1 d . . . . .
H14A H 0.261916 0.451420 0.380241 0.070 Uiso 1 1 calc R U . . .
H14B H 0.236328 0.470305 0.538747 0.070 Uiso 1 1 calc R U . . .
H14C H 0.302629 0.467328 0.516383 0.070 Uiso 1 1 calc R U . . .
C15 C 0.27220(12) 0.7282(4) 0.5992(3) 0.0377(6) Uani 1 1 d . . . . .
H15A H 0.304633 0.690818 0.651081 0.056 Uiso 1 1 calc R U . . .
H15B H 0.238281 0.711229 0.655862 0.056 Uiso 1 1 calc R U . . .
H15C H 0.276967 0.829354 0.584399 0.056 Uiso 1 1 calc R U . . .
C16 C 0.39358(10) 1.1017(2) 0.3543(2) 0.0244(5) Uani 1 1 d . . . . .
C17 C 0.43854(10) 0.9979(2) 0.4130(2) 0.0230(5) Uani 1 1 d . . . . .
C18 C 0.35263(13) 1.1546(3) 0.4652(3) 0.0406(7) Uani 1 1 d . . . . .
H18A H 0.327047 1.221833 0.419974 0.061 Uiso 1 1 calc R U . . .
H18B H 0.372980 1.200975 0.543750 0.061 Uiso 1 1 calc R U . . .
H18C H 0.331232 1.075497 0.504181 0.061 Uiso 1 1 calc R U . . .
C19 C 0.41791(15) 1.2234(3) 0.2683(3) 0.0427(7) Uani 1 1 d . . . . .
H19A H 0.445153 1.187451 0.198438 0.064 Uiso 1 1 calc R U . . .
H19B H 0.436435 1.289098 0.334199 0.064 Uiso 1 1 calc R U . . .
H19C H 0.387820 1.272068 0.216808 0.064 Uiso 1 1 calc R U . . .
C20 C 0.41994(13) 0.9152(3) 0.5444(3) 0.0363(6) Uani 1 1 d . . . . .
H20A H 0.382135 0.878897 0.528433 0.054 Uiso 1 1 calc R U . . .
H20B H 0.420003 0.976638 0.629347 0.054 Uiso 1 1 calc R U . . .
H20C H 0.445674 0.836726 0.560414 0.054 Uiso 1 1 calc R U . . .
C21 C 0.49575(12) 1.0599(3) 0.4369(3) 0.0363(6) Uani 1 1 d . . . . .
H21A H 0.522047 0.984996 0.462347 0.055 Uiso 1 1 calc R U . . .
H21B H 0.494085 1.128559 0.515596 0.055 Uiso 1 1 calc R U . . .
H21C H 0.508330 1.106406 0.348262 0.055 Uiso 1 1 calc R U . . .
O1 O 0.23983(7) 0.6837(2) 0.21393(19) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.31538(7) 0.6926(2) 0.36306(19) 0.0320(4) Uani 1 1 d . . . . .
O3 O 0.36267(8) 1.01594(19) 0.24991(19) 0.0307(4) Uani 1 1 d . . . . .
O4 O 0.44300(7) 0.89540(18) 0.2950(2) 0.0286(4) 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 O1 1.360(3) . ?
B1 O2 1.366(3) . ?
B1 C1 1.545(3) . ?
B2 O4 1.357(3) . ?
B2 O3 1.360(3) . ?
B2 C2 1.555(3) . ?
C1 C3 1.530(3) . ?
C1 C2 1.534(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.506(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.487(3) . ?
C3 H3 1.0000 . ?
C4 C9 1.395(3) . ?
C4 C5 1.402(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 O1 1.468(3) . ?
C10 C12 1.515(4) . ?
C10 C13 1.531(4) . ?
C10 C11 1.543(4) . ?
C11 O2 1.473(3) . ?
C11 C15 1.513(4) . ?
C11 C14 1.524(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O3 1.466(3) . ?
C16 C18 1.506(4) . ?
C16 C19 1.523(4) . ?
C16 C17 1.559(3) . ?
C17 O4 1.469(3) . ?
C17 C21 1.507(4) . ?
C17 C20 1.516(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
O1 B1 O2 113.3(2) . . ?
O1 B1 C1 121.5(2) . . ?
O2 B1 C1 125.2(2) . . ?
O4 B2 O3 113.9(2) . . ?
O4 B2 C2 123.9(2) . . ?
O3 B2 C2 122.1(2) . . ?
C3 C1 C2 58.88(14) . . ?
C3 C1 B1 122.7(2) . . ?
C2 C1 B1 120.00(19) . . ?
C3 C1 H1 114.7 . . ?
C2 C1 H1 114.7 . . ?
B1 C1 H1 114.7 . . ?
C3 C2 C1 60.43(14) . . ?
C3 C2 B2 122.94(19) . . ?
C1 C2 B2 122.06(19) . . ?
C3 C2 H2 113.8 . . ?
C1 C2 H2 113.8 . . ?
B2 C2 H2 113.8 . . ?
C4 C3 C2 121.44(19) . . ?
C4 C3 C1 119.02(19) . . ?
C2 C3 C1 60.69(14) . . ?
C4 C3 H3 115.0 . . ?
C2 C3 H3 115.0 . . ?
C1 C3 H3 115.0 . . ?
C9 C4 C5 118.0(2) . . ?
C9 C4 C3 119.6(2) . . ?
C5 C4 C3 122.3(2) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 121.1(2) . . ?
C8 C9 H9 119.4 . . ?
C4 C9 H9 119.4 . . ?
O1 C10 C12 108.5(2) . . ?
O1 C10 C13 107.3(2) . . ?
C12 C10 C13 110.9(3) . . ?
O1 C10 C11 101.64(19) . . ?
C12 C10 C11 115.3(2) . . ?
C13 C10 C11 112.4(2) . . ?
O2 C11 C15 109.7(2) . . ?
O2 C11 C14 107.8(2) . . ?
C15 C11 C14 110.2(3) . . ?
O2 C11 C10 101.7(2) . . ?
C15 C11 C10 115.0(2) . . ?
C14 C11 C10 111.9(2) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C18 107.9(2) . . ?
O3 C16 C19 105.8(2) . . ?
C18 C16 C19 110.5(2) . . ?
O3 C16 C17 102.99(17) . . ?
C18 C16 C17 115.0(2) . . ?
C19 C16 C17 113.7(2) . . ?
O4 C17 C21 107.7(2) . . ?
O4 C17 C20 105.8(2) . . ?
C21 C17 C20 110.6(2) . . ?
O4 C17 C16 102.25(17) . . ?
C21 C17 C16 115.4(2) . . ?
C20 C17 C16 114.0(2) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
B1 O1 C10 106.65(19) . . ?
B1 O2 C11 106.27(19) . . ?
B2 O3 C16 107.29(18) . . ?
B2 O4 C17 107.70(18) . . ?

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 -153.6(2) . . . . ?
O2 B1 C1 C3 27.5(4) . . . . ?
O1 B1 C1 C2 136.2(2) . . . . ?
O2 B1 C1 C2 -42.7(3) . . . . ?
B1 C1 C2 C3 112.3(2) . . . . ?
C3 C1 C2 B2 -112.5(2) . . . . ?
B1 C1 C2 B2 -0.2(3) . . . . ?
O4 B2 C2 C3 39.8(3) . . . . ?
O3 B2 C2 C3 -144.6(2) . . . . ?
O4 B2 C2 C1 113.0(3) . . . . ?
O3 B2 C2 C1 -71.3(3) . . . . ?
C1 C2 C3 C4 108.0(2) . . . . ?
B2 C2 C3 C4 -140.9(2) . . . . ?
B2 C2 C3 C1 111.1(2) . . . . ?
C2 C1 C3 C4 -111.9(2) . . . . ?
B1 C1 C3 C4 140.3(2) . . . . ?
B1 C1 C3 C2 -107.9(2) . . . . ?
C2 C3 C4 C9 154.2(2) . . . . ?
C1 C3 C4 C9 -134.3(2) . . . . ?
C2 C3 C4 C5 -27.2(3) . . . . ?
C1 C3 C4 C5 44.3(3) . . . . ?
C9 C4 C5 C6 1.4(3) . . . . ?
C3 C4 C5 C6 -177.3(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C7 C8 C9 C4 -0.6(4) . . . . ?
C5 C4 C9 C8 -0.8(3) . . . . ?
C3 C4 C9 C8 177.9(2) . . . . ?
O1 C10 C11 O2 31.5(2) . . . . ?
C12 C10 C11 O2 148.6(2) . . . . ?
C13 C10 C11 O2 -82.9(3) . . . . ?
O1 C10 C11 C15 150.0(2) . . . . ?
C12 C10 C11 C15 -92.9(3) . . . . ?
C13 C10 C11 C15 35.5(3) . . . . ?
O1 C10 C11 C14 -83.3(3) . . . . ?
C12 C10 C11 C14 33.7(3) . . . . ?
C13 C10 C11 C14 162.2(2) . . . . ?
O3 C16 C17 O4 23.7(2) . . . . ?
C18 C16 C17 O4 140.9(2) . . . . ?
C19 C16 C17 O4 -90.3(2) . . . . ?
O3 C16 C17 C21 140.3(2) . . . . ?
C18 C16 C17 C21 -102.6(3) . . . . ?
C19 C16 C17 C21 26.3(3) . . . . ?
O3 C16 C17 C20 -90.0(2) . . . . ?
C18 C16 C17 C20 27.2(3) . . . . ?
C19 C16 C17 C20 156.0(2) . . . . ?
O2 B1 O1 C10 11.0(3) . . . . ?
C1 B1 O1 C10 -168.0(2) . . . . ?
C12 C10 O1 B1 -148.4(2) . . . . ?
C13 C10 O1 B1 91.7(3) . . . . ?
C11 C10 O1 B1 -26.5(3) . . . . ?
O1 B1 O2 C11 10.7(3) . . . . ?
C1 B1 O2 C11 -170.3(2) . . . . ?
C15 C11 O2 B1 -148.4(2) . . . . ?
C14 C11 O2 B1 91.6(3) . . . . ?
C10 C11 O2 B1 -26.2(3) . . . . ?
O4 B2 O3 C16 8.1(3) . . . . ?
C2 B2 O3 C16 -167.9(2) . . . . ?
C18 C16 O3 B2 -141.9(2) . . . . ?
C19 C16 O3 B2 99.8(2) . . . . ?
C17 C16 O3 B2 -19.8(2) . . . . ?
O3 B2 O4 C17 8.4(3) . . . . ?
C2 B2 O4 C17 -175.6(2) . . . . ?
C21 C17 O4 B2 -141.9(2) . . . . ?
C20 C17 O4 B2 99.7(2) . . . . ?
C16 C17 O4 B2 -19.9(2) . . . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.044

