# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_AX2232
_database_code_depnum_ccdc_archive 'CCDC 2122869'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-03-21 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            'C23 H27 B O3'
_chemical_formula_weight         362.25

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'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   12.9120(13)
_cell_length_b                   10.1397(10)
_cell_length_c                   15.5970(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2042.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7965
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.01

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98
_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            26007
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         29.178
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5505
_reflns_number_gt                4869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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)+(0.0526P)²+0.1078P] 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 2025 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5505
_refine_ls_number_parameters     248
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.69159(16) 0.72051(19) 0.76653(12) 0.0246(4) Uani 1 1 d . . . . .
C1 C 0.57561(13) 0.53445(17) 0.65422(11) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.53598(14) 0.67573(16) 0.66255(11) 0.0234(3) Uani 1 1 d . . . . .
H2 H 0.481541 0.676692 0.708155 0.028 Uiso 1 1 calc R U . . .
C3 C 0.62359(13) 0.76823(16) 0.69114(11) 0.0246(3) Uani 1 1 d . . . . .
C4 C 0.59721(17) 0.91526(17) 0.69776(15) 0.0365(4) Uani 1 1 d . . . . .
H4A H 0.527185 0.943599 0.679631 0.044 Uiso 1 1 calc R U . . .
H4B H 0.626703 0.965440 0.746431 0.044 Uiso 1 1 calc R U . . .
C5 C 0.67012(16) 0.86774(19) 0.62989(13) 0.0342(4) Uani 1 1 d . . . . .
H5A H 0.744469 0.889184 0.636654 0.041 Uiso 1 1 calc R U . . .
H5B H 0.645036 0.867362 0.569912 0.041 Uiso 1 1 calc R U . . .
C6 C 0.49913(14) 0.42389(16) 0.66042(12) 0.0255(3) Uani 1 1 d . . . . .
C7 C 0.52654(16) 0.30236(18) 0.62467(13) 0.0325(4) Uani 1 1 d . . . . .
H7 H 0.593369 0.290964 0.600291 0.039 Uiso 1 1 calc R U . . .
C8 C 0.45674(18) 0.19825(19) 0.62456(15) 0.0392(5) Uani 1 1 d . . . . .
H8 H 0.475095 0.116879 0.598471 0.047 Uiso 1 1 calc R U . . .
C9 C 0.36043(18) 0.2128(2) 0.66239(14) 0.0403(5) Uani 1 1 d . . . . .
H9 H 0.312756 0.141390 0.662486 0.048 Uiso 1 1 calc R U . . .
C10 C 0.33400(16) 0.3309(2) 0.69984(15) 0.0387(5) Uani 1 1 d . . . . .
H10 H 0.268557 0.339965 0.727032 0.046 Uiso 1 1 calc R U . . .
C11 C 0.40216(14) 0.43726(18) 0.69830(13) 0.0305(4) Uani 1 1 d . . . . .
H11 H 0.382426 0.519033 0.723145 0.037 Uiso 1 1 calc R U . . .
C12 C 0.48481(13) 0.71602(17) 0.57833(12) 0.0250(3) Uani 1 1 d . . . . .
C13 C 0.39672(15) 0.79551(19) 0.57974(14) 0.0323(4) Uani 1 1 d . . . . .
H13 H 0.366246 0.818932 0.633046 0.039 Uiso 1 1 calc R U . . .
C14 C 0.35312(17) 0.8407(2) 0.50373(17) 0.0434(5) Uani 1 1 d . . . . .
H14 H 0.293610 0.895783 0.505403 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3958(2) 0.8061(2) 0.42605(16) 0.0477(6) Uani 1 1 d . . . . .
H15 H 0.365795 0.837298 0.374282 0.057 Uiso 1 1 calc R U . . .
C16 C 0.48246(19) 0.7260(2) 0.42332(14) 0.0427(5) Uani 1 1 d . . . . .
H16 H 0.511559 0.701590 0.369670 0.051 Uiso 1 1 calc R U . . .
C17 C 0.52705(16) 0.6810(2) 0.49923(13) 0.0323(4) Uani 1 1 d . . . . .
H17 H 0.586639 0.626189 0.497106 0.039 Uiso 1 1 calc R U . . .
C18 C 0.80875(14) 0.7361(2) 0.87485(11) 0.0289(4) Uani 1 1 d . . . . .
C19 C 0.74514(15) 0.60639(17) 0.88415(12) 0.0272(4) Uani 1 1 d . . . . .
C20 C 0.92495(16) 0.7217(3) 0.88590(14) 0.0426(5) Uani 1 1 d . . . . .
H20A H 0.951900 0.660739 0.842554 0.064 Uiso 1 1 calc R U . . .
H20B H 0.939934 0.687068 0.943235 0.064 Uiso 1 1 calc R U . . .
H20C H 0.958066 0.808031 0.879060 0.064 Uiso 1 1 calc R U . . .
C21 C 0.76690(19) 0.8486(2) 0.92976(14) 0.0390(5) Uani 1 1 d . . . . .
H21A H 0.800506 0.931329 0.912968 0.058 Uiso 1 1 calc R U . . .
H21B H 0.781365 0.830508 0.990303 0.058 Uiso 1 1 calc R U . . .
H21C H 0.691936 0.856276 0.921265 0.058 Uiso 1 1 calc R U . . .
C22 C 0.70219(17) 0.5815(2) 0.97283(13) 0.0371(5) Uani 1 1 d . . . . .
H22A H 0.653780 0.652195 0.988021 0.056 Uiso 1 1 calc R U . . .
H22B H 0.759105 0.579541 1.014371 0.056 Uiso 1 1 calc R U . . .
H22C H 0.665825 0.496692 0.973584 0.056 Uiso 1 1 calc R U . . .
C23 C 0.80274(18) 0.4853(2) 0.85161(14) 0.0403(5) Uani 1 1 d . . . . .
H23A H 0.754987 0.410273 0.848822 0.060 Uiso 1 1 calc R U . . .
H23B H 0.859798 0.464437 0.890766 0.060 Uiso 1 1 calc R U . . .
H23C H 0.830503 0.503166 0.794300 0.060 Uiso 1 1 calc R U . . .
O1 O 0.66637(10) 0.51225(13) 0.63854(10) 0.0340(3) Uani 1 1 d . . . . .
O2 O 0.78694(11) 0.77385(13) 0.78572(8) 0.0294(3) Uani 1 1 d . . . . .
O3 O 0.65891(10) 0.62915(12) 0.82507(8) 0.0275(3) 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 O3 1.367(2) . ?
B1 O2 1.378(2) . ?
B1 C3 1.545(3) . ?
C1 O1 1.218(2) . ?
C1 C6 1.497(2) . ?
C1 C2 1.527(2) . ?
C2 C12 1.526(2) . ?
C2 C3 1.536(2) . ?
C2 H2 1.0000 . ?
C3 C5 1.514(3) . ?
C3 C4 1.533(2) . ?
C4 C5 1.496(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.391(3) . ?
C6 C7 1.398(3) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C12 C17 1.395(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 O2 1.469(2) . ?
C18 C20 1.517(3) . ?
C18 C21 1.526(3) . ?
C18 C19 1.557(3) . ?
C19 O3 1.464(2) . ?
C19 C22 1.511(3) . ?
C19 C23 1.523(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O3 B1 O2 113.37(16) . . ?
O3 B1 C3 123.02(17) . . ?
O2 B1 C3 123.38(16) . . ?
O1 C1 C6 120.61(16) . . ?
O1 C1 C2 120.86(16) . . ?
C6 C1 C2 118.42(14) . . ?
C12 C2 C1 108.85(14) . . ?
C12 C2 C3 113.91(14) . . ?
C1 C2 C3 110.54(14) . . ?
C12 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
C5 C3 C4 58.82(13) . . ?
C5 C3 C2 121.07(15) . . ?
C4 C3 C2 116.74(15) . . ?
C5 C3 B1 117.62(15) . . ?
C4 C3 B1 112.31(15) . . ?
C2 C3 B1 116.63(14) . . ?
C5 C4 C3 59.95(12) . . ?
C5 C4 H4A 117.8 . . ?
C3 C4 H4A 117.8 . . ?
C5 C4 H4B 117.8 . . ?
C3 C4 H4B 117.8 . . ?
H4A C4 H4B 114.9 . . ?
C4 C5 C3 61.22(13) . . ?
C4 C5 H5A 117.6 . . ?
C3 C5 H5A 117.6 . . ?
C4 C5 H5B 117.6 . . ?
C3 C5 H5B 117.6 . . ?
H5A C5 H5B 114.8 . . ?
C11 C6 C7 118.89(17) . . ?
C11 C6 C1 123.24(16) . . ?
C7 C6 C1 117.85(16) . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.76(19) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.7(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 120.04(19) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C17 118.68(18) . . ?
C13 C12 C2 119.63(17) . . ?
C17 C12 C2 121.60(16) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
O2 C18 C20 108.79(16) . . ?
O2 C18 C21 105.56(16) . . ?
C20 C18 C21 111.00(17) . . ?
O2 C18 C19 101.96(14) . . ?
C20 C18 C19 115.46(18) . . ?
C21 C18 C19 113.11(17) . . ?
O3 C19 C22 108.87(15) . . ?
O3 C19 C23 106.79(15) . . ?
C22 C19 C23 110.46(16) . . ?
O3 C19 C18 102.09(13) . . ?
C22 C19 C18 114.82(16) . . ?
C23 C19 C18 113.10(17) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
B1 O2 C18 105.93(14) . . ?
B1 O3 C19 107.01(14) . . ?

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 C1 C2 C12 99.0(2) . . . . ?
C6 C1 C2 C12 -77.28(19) . . . . ?
O1 C1 C2 C3 -26.8(2) . . . . ?
C6 C1 C2 C3 156.90(15) . . . . ?
C12 C2 C3 C5 -14.2(2) . . . . ?
C1 C2 C3 C5 108.73(18) . . . . ?
C12 C2 C3 C4 53.9(2) . . . . ?
C1 C2 C3 C4 176.82(16) . . . . ?
C12 C2 C3 B1 -169.37(15) . . . . ?
C1 C2 C3 B1 -46.4(2) . . . . ?
O3 B1 C3 C5 -178.76(17) . . . . ?
O2 B1 C3 C5 7.1(3) . . . . ?
O3 B1 C3 C4 115.88(19) . . . . ?
O2 B1 C3 C4 -58.2(2) . . . . ?
O3 B1 C3 C2 -22.7(2) . . . . ?
O2 B1 C3 C2 163.20(17) . . . . ?
C2 C3 C4 C5 -111.76(17) . . . . ?
B1 C3 C4 C5 109.71(17) . . . . ?
C2 C3 C5 C4 104.44(19) . . . . ?
B1 C3 C5 C4 -100.62(18) . . . . ?
O1 C1 C6 C11 163.47(18) . . . . ?
C2 C1 C6 C11 -20.2(3) . . . . ?
O1 C1 C6 C7 -17.8(3) . . . . ?
C2 C1 C6 C7 158.49(17) . . . . ?
C11 C6 C7 C8 2.1(3) . . . . ?
C1 C6 C7 C8 -176.68(18) . . . . ?
C6 C7 C8 C9 -2.1(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
C7 C6 C11 C10 -0.3(3) . . . . ?
C1 C6 C11 C10 178.39(17) . . . . ?
C9 C10 C11 C6 -1.5(3) . . . . ?
C1 C2 C12 C13 143.06(17) . . . . ?
C3 C2 C12 C13 -93.1(2) . . . . ?
C1 C2 C12 C17 -40.4(2) . . . . ?
C3 C2 C12 C17 83.5(2) . . . . ?
C17 C12 C13 C14 -1.1(3) . . . . ?
C2 C12 C13 C14 175.56(18) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C12 0.1(3) . . . . ?
C13 C12 C17 C16 0.7(3) . . . . ?
C2 C12 C17 C16 -175.97(19) . . . . ?
O2 C18 C19 O3 -30.28(16) . . . . ?
C20 C18 C19 O3 -148.03(16) . . . . ?
C21 C18 C19 O3 82.58(18) . . . . ?
O2 C18 C19 C22 -147.89(15) . . . . ?
C20 C18 C19 C22 94.4(2) . . . . ?
C21 C18 C19 C22 -35.0(2) . . . . ?
O2 C18 C19 C23 84.08(19) . . . . ?
C20 C18 C19 C23 -33.7(2) . . . . ?
C21 C18 C19 C23 -163.06(17) . . . . ?
O3 B1 O2 C18 -13.5(2) . . . . ?
C3 B1 O2 C18 161.07(17) . . . . ?
C20 C18 O2 B1 149.24(18) . . . . ?
C21 C18 O2 B1 -91.57(18) . . . . ?
C19 C18 O2 B1 26.82(18) . . . . ?
O2 B1 O3 C19 -7.3(2) . . . . ?
C3 B1 O3 C19 178.09(16) . . . . ?
C22 C19 O3 B1 145.17(16) . . . . ?
C23 C19 O3 B1 -95.56(17) . . . . ?
C18 C19 O3 B1 23.38(17) . . . . ?

_refine_diff_density_max         0.187
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.032



####################################################################### 
# 
# 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_AX2220
_database_code_depnum_ccdc_archive 'CCDC 2123095'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2022-03-21 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            'C23 H27 B O3'
_chemical_formula_weight         362.25

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.4943(10)
_cell_length_b                   9.9586(7)
_cell_length_c                   16.7620(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.6616(15)
_cell_angle_gamma                90
_cell_volume                     2075.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5448
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.08

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.074
_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            22301
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         29.204
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5596
_reflns_number_gt                4098
_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       '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)+(0.0563P)²+0.3887P] 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_number_reflns         5596
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_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 0.00012(10) 0.75735(13) 0.93476(8) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.33202(9) 0.71593(13) 0.81922(7) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.23028(9) 0.78544(12) 0.83998(7) 0.0245(2) Uani 1 1 d . . . . .
H2A H 0.218112 0.866954 0.806507 0.029 Uiso 1 1 calc R U . . .
H2B H 0.239627 0.813910 0.896829 0.029 Uiso 1 1 calc R U . . .
C3 C 0.13189(9) 0.69387(12) 0.82655(7) 0.0243(2) Uani 1 1 d . . . . .
H3A H 0.123249 0.665217 0.769725 0.029 Uiso 1 1 calc R U . . .
H3B H 0.144648 0.612382 0.859964 0.029 Uiso 1 1 calc R U . . .
C4 C 0.02876(9) 0.75968(12) 0.84650(7) 0.0224(2) Uani 1 1 d . . . . .
C5 C -0.04597(9) 0.81411(12) 0.79224(7) 0.0236(2) Uani 1 1 d . . . . .
H5 H -0.106635 0.849950 0.814867 0.028 Uiso 1 1 calc R U . . .
C6 C -0.05075(9) 0.82814(12) 0.70460(7) 0.0240(2) Uani 1 1 d . . . . .
C7 C -0.15302(10) 0.84104(14) 0.66294(7) 0.0310(3) Uani 1 1 d . . . . .
H7 H -0.214416 0.840730 0.692168 0.037 Uiso 1 1 calc R U . . .
C8 C -0.16718(11) 0.85425(15) 0.58022(8) 0.0360(3) Uani 1 1 d . . . . .
H8 H -0.237511 0.861214 0.553286 0.043 Uiso 1 1 calc R U . . .
C9 C -0.07835(12) 0.85722(15) 0.53715(8) 0.0355(3) Uani 1 1 d . . . . .
H9 H -0.087248 0.866444 0.480475 0.043 Uiso 1 1 calc R U . . .
C10 C 0.02354(11) 0.84668(15) 0.57713(8) 0.0360(3) Uani 1 1 d . . . . .
H10 H 0.084553 0.848949 0.547527 0.043 Uiso 1 1 calc R U . . .
C11 C 0.03796(10) 0.83283(14) 0.65989(7) 0.0299(3) Uani 1 1 d . . . . .
H11 H 0.108593 0.826482 0.686362 0.036 Uiso 1 1 calc R U . . .
C12 C 0.43849(9) 0.78441(13) 0.83791(7) 0.0262(3) Uani 1 1 d . . . . .
C13 C 0.53200(10) 0.70860(14) 0.83264(8) 0.0306(3) Uani 1 1 d . . . . .
H13 H 0.526632 0.617037 0.816856 0.037 Uiso 1 1 calc R U . . .
C14 C 0.63234(10) 0.76676(16) 0.85036(9) 0.0381(3) Uani 1 1 d . . . . .
H14 H 0.695507 0.714900 0.846778 0.046 Uiso 1 1 calc R U . . .
C15 C 0.64072(11) 0.89963(17) 0.87317(10) 0.0442(4) Uani 1 1 d . . . . .
H15 H 0.709641 0.939082 0.885239 0.053 Uiso 1 1 calc R U . . .
C16 C 0.54905(12) 0.97571(16) 0.87855(10) 0.0456(4) Uani 1 1 d . . . . .
H16 H 0.555170 1.067294 0.894203 0.055 Uiso 1 1 calc R U . . .
C17 C 0.44782(10) 0.91825(14) 0.86106(9) 0.0355(3) Uani 1 1 d . . . . .
H17 H 0.385013 0.970652 0.864951 0.043 Uiso 1 1 calc R U . . .
C18 C 0.01551(10) 0.73334(12) 1.07120(7) 0.0247(2) Uani 1 1 d . . . . .
C19 C -0.10350(10) 0.76597(13) 1.03936(7) 0.0272(3) Uani 1 1 d . . . . .
C20 C 0.02869(10) 0.61345(13) 1.12736(7) 0.0291(3) Uani 1 1 d . . . . .
H20A H -0.000989 0.533169 1.099511 0.044 Uiso 1 1 calc R U . . .
H20B H -0.009683 0.630429 1.174599 0.044 Uiso 1 1 calc R U . . .
H20C H 0.105227 0.599424 1.144179 0.044 Uiso 1 1 calc R U . . .
C21 C 0.07706(12) 0.85441(14) 1.10760(8) 0.0360(3) Uani 1 1 d . . . . .
H21A H 0.153712 0.832379 1.116955 0.054 Uiso 1 1 calc R U . . .
H21B H 0.049718 0.878024 1.158599 0.054 Uiso 1 1 calc R U . . .
H21C H 0.067299 0.930658 1.070632 0.054 Uiso 1 1 calc R U . . .
C22 C -0.17564(10) 0.64218(14) 1.03225(8) 0.0347(3) Uani 1 1 d . . . . .
H22A H -0.243212 0.664104 1.000144 0.052 Uiso 1 1 calc R U . . .
H22B H -0.190948 0.613245 1.085837 0.052 Uiso 1 1 calc R U . . .
H22C H -0.139120 0.569619 1.006188 0.052 Uiso 1 1 calc R U . . .
C23 C -0.15572(14) 0.87816(16) 1.08315(9) 0.0443(4) Uani 1 1 d . . . . .
H23A H -0.114039 0.960936 1.079598 0.066 Uiso 1 1 calc R U . . .
H23B H -0.157542 0.853393 1.139579 0.066 Uiso 1 1 calc R U . . .
H23C H -0.229257 0.892523 1.058509 0.066 Uiso 1 1 calc R U . . .
O1 O 0.32750(8) 0.60533(10) 0.78831(6) 0.0399(3) Uani 1 1 d . . . . .
O2 O 0.06343(6) 0.69956(8) 0.99704(5) 0.02407(19) Uani 1 1 d . . . . .
O3 O -0.09336(7) 0.81124(9) 0.95752(5) 0.0271(2) 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 O2 1.3724(15) . ?
B1 O3 1.3731(15) . ?
B1 C4 1.5562(17) . ?
C1 O1 1.2162(15) . ?
C1 C12 1.5001(17) . ?
C1 C2 1.5177(16) . ?
C2 C3 1.5292(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5122(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.3510(16) . ?
C5 C6 1.4711(16) . ?
C5 H5 0.9500 . ?
C6 C11 1.3985(16) . ?
C6 C7 1.4003(16) . ?
C7 C8 1.3867(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.3827(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3880(18) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.390(2) . ?
C12 C13 1.4012(17) . ?
C13 C14 1.3863(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3929(19) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 O2 1.4710(14) . ?
C18 C20 1.5192(17) . ?
C18 C21 1.5246(18) . ?
C18 C19 1.5637(17) . ?
C19 O3 1.4614(14) . ?
C19 C23 1.5189(18) . ?
C19 C22 1.5248(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O2 B1 O3 113.25(10) . . ?
O2 B1 C4 124.06(11) . . ?
O3 B1 C4 122.67(11) . . ?
O1 C1 C12 120.24(11) . . ?
O1 C1 C2 120.40(11) . . ?
C12 C1 C2 119.36(11) . . ?
C1 C2 C3 111.94(10) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 113.53(10) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 124.91(10) . . ?
C5 C4 B1 115.95(10) . . ?
C3 C4 B1 118.99(10) . . ?
C4 C5 C6 131.89(11) . . ?
C4 C5 H5 114.1 . . ?
C6 C5 H5 114.1 . . ?
C11 C6 C7 117.53(11) . . ?
C11 C6 C5 125.59(11) . . ?
C7 C6 C5 116.86(10) . . ?
C8 C7 C6 121.83(12) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 119.62(12) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.56(12) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 120.95(12) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 120.48(12) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C17 C12 C13 119.13(12) . . ?
C17 C12 C1 122.85(11) . . ?
C13 C12 C1 118.01(12) . . ?
C14 C13 C12 120.23(14) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.18(13) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.21(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 120.11(15) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.15(13) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O2 C18 C20 108.39(9) . . ?
O2 C18 C21 106.72(10) . . ?
C20 C18 C21 110.74(10) . . ?
O2 C18 C19 102.22(9) . . ?
C20 C18 C19 114.58(10) . . ?
C21 C18 C19 113.42(11) . . ?
O3 C19 C23 107.93(10) . . ?
O3 C19 C22 106.34(10) . . ?
C23 C19 C22 110.72(11) . . ?
O3 C19 C18 102.53(9) . . ?
C23 C19 C18 115.29(11) . . ?
C22 C19 C18 113.18(10) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
B1 O2 C18 107.15(9) . . ?
B1 O3 C19 107.16(9) . . ?

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 C1 C2 C3 6.69(16) . . . . ?
C12 C1 C2 C3 -172.74(10) . . . . ?
C1 C2 C3 C4 -179.93(10) . . . . ?
C2 C3 C4 C5 99.45(14) . . . . ?
C2 C3 C4 B1 -85.16(13) . . . . ?
O2 B1 C4 C5 176.30(11) . . . . ?
O3 B1 C4 C5 -2.25(17) . . . . ?
O2 B1 C4 C3 0.51(17) . . . . ?
O3 B1 C4 C3 -178.04(11) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
B1 C4 C5 C6 -176.56(12) . . . . ?
C4 C5 C6 C11 -25.6(2) . . . . ?
C4 C5 C6 C7 156.03(13) . . . . ?
C11 C6 C7 C8 1.8(2) . . . . ?
C5 C6 C7 C8 -179.69(13) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C6 0.5(2) . . . . ?
C7 C6 C11 C10 -1.4(2) . . . . ?
C5 C6 C11 C10 -179.84(12) . . . . ?
O1 C1 C12 C17 169.38(12) . . . . ?
C2 C1 C12 C17 -11.19(18) . . . . ?
O1 C1 C12 C13 -11.49(18) . . . . ?
C2 C1 C12 C13 167.93(11) . . . . ?
C17 C12 C13 C14 0.03(19) . . . . ?
C1 C12 C13 C14 -179.13(11) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C13 C12 C17 C16 0.1(2) . . . . ?
C1 C12 C17 C16 179.23(13) . . . . ?
C15 C16 C17 C12 -0.2(2) . . . . ?
O2 C18 C19 O3 -27.16(11) . . . . ?
C20 C18 C19 O3 -144.17(10) . . . . ?
C21 C18 C19 O3 87.34(11) . . . . ?
O2 C18 C19 C23 -144.14(11) . . . . ?
C20 C18 C19 C23 98.85(13) . . . . ?
C21 C18 C19 C23 -29.65(15) . . . . ?
O2 C18 C19 C22 86.96(11) . . . . ?
C20 C18 C19 C22 -30.05(14) . . . . ?
C21 C18 C19 C22 -158.54(11) . . . . ?
O3 B1 O2 C18 -8.29(13) . . . . ?
C4 B1 O2 C18 173.04(11) . . . . ?
C20 C18 O2 B1 143.28(10) . . . . ?
C21 C18 O2 B1 -97.41(11) . . . . ?
C19 C18 O2 B1 21.91(11) . . . . ?
O2 B1 O3 C19 -10.55(14) . . . . ?
C4 B1 O3 C19 168.14(11) . . . . ?
C23 C19 O3 B1 145.43(12) . . . . ?
C22 C19 O3 B1 -95.74(11) . . . . ?
C18 C19 O3 B1 23.30(12) . . . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.042



