# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_exp_10584
_database_code_depnum_ccdc_archive 'CCDC 2162448'
loop_
_audit_author_name
_audit_author_address
a
;Huaqiao University
China
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2022-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H29 B O2'
_chemical_formula_sum            'C23 H29 B O2'
_chemical_formula_weight         348.27
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7662(16)
_cell_length_b                   12.493(2)
_cell_length_c                   14.140(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.415(15)
_cell_angle_gamma                90
_cell_volume                     2069.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1441
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.3140
_cell_measurement_theta_min      4.3500
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.25
_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  0.0284
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10354
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.524
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  79.00   1.00   14.00    --   15.49  38.00 -60.00   74
  2  ω    -12.00  22.00   1.00   14.00    --  -16.28 -99.00 -90.00   34
  3  ω    -67.00 -27.00   1.00   14.00    --  -16.28 -77.00-150.00   40
  4  ω    -33.00  50.00   1.00   14.00    --  -16.28  57.00  30.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0150681000
_diffrn_orient_matrix_UB_12      0.0478477000
_diffrn_orient_matrix_UB_13      0.0226934000
_diffrn_orient_matrix_UB_21      -0.0550101000
_diffrn_orient_matrix_UB_22      -0.0019419000
_diffrn_orient_matrix_UB_23      -0.0253690000
_diffrn_orient_matrix_UB_31      -0.0203473000
_diffrn_orient_matrix_UB_32      -0.0302350000
_diffrn_orient_matrix_UB_33      0.0373280000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2225
_reflns_number_total             4864
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0919
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1820P)²+0.1399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.3361
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C7(H7), C8(H8), C2(H2), C6(H6), C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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 0.7193(2) 0.69135(19) 0.62988(17) 0.0764(8) Uani 1 1 d . . . . .
O2 O 0.59291(19) 0.8258(2) 0.61726(16) 0.0762(8) Uani 1 1 d . . . . .
C003 C 0.4628(3) 0.4041(3) 0.8179(2) 0.0583(8) Uani 1 1 d . . . . .
C9 C 0.6250(3) 0.5696(3) 0.8253(2) 0.0605(9) Uani 1 1 d . . . . .
C1 C 0.3769(3) 0.3185(3) 0.8132(2) 0.0621(9) Uani 1 1 d . . . . .
C13 C 0.6627(2) 0.7605(3) 0.7874(2) 0.0586(8) Uani 1 1 d . . . . .
C11 C 0.4546(3) 0.4928(3) 0.8748(3) 0.0736(10) Uani 1 1 d . . . . .
H11 H 0.393459 0.498031 0.911789 0.088 Uiso 1 1 calc R U . . .
C12 C 0.7116(3) 0.6587(3) 0.8310(3) 0.0680(9) Uani 1 1 d . . . . .
H12A H 0.738165 0.671603 0.897028 0.082 Uiso 1 1 calc R U . . .
H12B H 0.776734 0.637039 0.798299 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6272(3) 0.8407(3) 0.8400(3) 0.0685(10) Uani 1 1 d . . . . .
C10 C 0.5334(3) 0.5730(3) 0.8786(3) 0.0755(10) Uani 1 1 d . . . . .
H10 H 0.524923 0.631365 0.918105 0.091 Uiso 1 1 calc R U . . .
C7 C 0.5566(3) 0.4008(3) 0.7652(2) 0.0710(10) Uani 1 1 d . . . . .
H7 H 0.566590 0.341842 0.726738 0.085 Uiso 1 1 calc R U . . .
C8 C 0.6350(3) 0.4824(3) 0.7685(3) 0.0710(10) Uani 1 1 d . . . . .
H8 H 0.695994 0.478271 0.731380 0.085 Uiso 1 1 calc R U . . .
C2 C 0.4061(3) 0.2121(3) 0.8045(3) 0.0731(10) Uani 1 1 d . . . . .
H2 H 0.482193 0.193426 0.801511 0.088 Uiso 1 1 calc R U . . .
C6 C 0.2628(3) 0.3414(3) 0.8166(3) 0.0826(12) Uani 1 1 d . . . . .
H6 H 0.239987 0.412107 0.823265 0.099 Uiso 1 1 calc R U . . .
C3 C 0.3244(4) 0.1341(3) 0.8001(3) 0.0912(12) Uani 1 1 d . . . . .
H3 H 0.346041 0.062896 0.794893 0.109 Uiso 1 1 calc R U . . .
C16 C 0.5730(3) 0.9395(3) 0.8005(3) 0.0880(12) Uani 1 1 d . . . . .
H16A H 0.574355 0.939827 0.732756 0.132 Uiso 1 1 calc R U . . .
H16B H 0.613911 1.000560 0.827175 0.132 Uiso 1 1 calc R U . . .
H16C H 0.495312 0.942457 0.815983 0.132 Uiso 1 1 calc R U . . .
B1 B 0.6567(3) 0.7617(3) 0.6766(3) 0.0539(9) Uani 1 1 d . . . . .
C4 C 0.2128(4) 0.1583(4) 0.8032(3) 0.0926(13) Uani 1 1 d . . . . .
H4 H 0.158051 0.104460 0.800317 0.111 Uiso 1 1 calc R U . . .
C5 C 0.1823(3) 0.2617(4) 0.8104(4) 0.0990(14) Uani 1 1 d . . . . .
H5 H 0.105607 0.279187 0.811253 0.119 Uiso 1 1 calc R U . . .
C20 C 0.6167(4) 0.8035(3) 0.5212(3) 0.0841(12) Uani 1 1 d . . . . .
C15 C 0.6359(4) 0.8404(4) 0.9466(3) 0.1056(15) Uani 1 1 d . . . . .
H15A H 0.561167 0.831929 0.967572 0.158 Uiso 1 1 calc R U . . .
H15B H 0.668299 0.906843 0.970133 0.158 Uiso 1 1 calc R U . . .
H15C H 0.683754 0.782208 0.970202 0.158 Uiso 1 1 calc R U . . .
C17 C 0.6901(4) 0.7042(4) 0.5302(3) 0.0881(12) Uani 1 1 d . . . . .
C21 C 0.5178(6) 0.8090(7) 0.4583(4) 0.183(3) Uani 1 1 d . . . . .
H21A H 0.465153 0.754652 0.474118 0.274 Uiso 1 1 calc R U . . .
H21B H 0.537155 0.798052 0.394547 0.274 Uiso 1 1 calc R U . . .
H21C H 0.483206 0.878174 0.462994 0.274 Uiso 1 1 calc R U . . .
C22 C 0.6971(9) 0.8965(5) 0.4951(5) 0.196(4) Uani 1 1 d . . . . .
H22A H 0.658585 0.963781 0.500060 0.294 Uiso 1 1 calc R U . . .
H22B H 0.716572 0.887028 0.431230 0.294 Uiso 1 1 calc R U . . .
H22C H 0.765357 0.895924 0.537997 0.294 Uiso 1 1 calc R U . . .
C18 C 0.6113(10) 0.6050(5) 0.5051(6) 0.250(6) Uani 1 1 d . . . . .
H18A H 0.625037 0.551422 0.553481 0.375 Uiso 1 1 calc R U . . .
H18B H 0.627864 0.575982 0.445008 0.375 Uiso 1 1 calc R U . . .
H18C H 0.532759 0.626774 0.501341 0.375 Uiso 1 1 calc R U . . .
C19 C 0.7896(8) 0.6968(11) 0.4834(6) 0.290(8) Uani 1 1 d . . . . .
H19A H 0.821919 0.766773 0.477891 0.435 Uiso 1 1 calc R U . . .
H19B H 0.771337 0.667076 0.421226 0.435 Uiso 1 1 calc R U . . .
H19C H 0.843669 0.651331 0.519140 0.435 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 B1 1.357(4) . ?
O1 C17 1.429(5) . ?
O2 B1 1.338(4) . ?
O2 C20 1.440(4) . ?
C003 C1 1.469(5) . ?
C003 C11 1.378(5) . ?
C003 C7 1.389(4) . ?
C9 C12 1.506(5) . ?
C9 C10 1.373(5) . ?
C9 C8 1.364(5) . ?
C1 C2 1.381(5) . ?
C1 C6 1.378(5) . ?
C13 C12 1.504(5) . ?
C13 C14 1.337(5) . ?
C13 B1 1.562(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.363(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C16 1.475(5) . ?
C14 C15 1.501(6) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.372(5) . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.366(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.372(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.352(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.347(6) . ?
C5 H5 0.9300 . ?
C20 C17 1.509(6) . ?
C20 C21 1.398(6) . ?
C20 C22 1.564(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.569(9) . ?
C17 C19 1.401(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
B1 O1 C17 108.5(3) . . ?
B1 O2 C20 109.2(3) . . ?
C11 C003 C1 121.7(3) . . ?
C11 C003 C7 116.1(3) . . ?
C7 C003 C1 122.2(3) . . ?
C10 C9 C12 120.7(3) . . ?
C8 C9 C12 121.7(3) . . ?
C8 C9 C10 117.6(3) . . ?
C2 C1 C003 121.9(3) . . ?
C6 C1 C003 121.0(3) . . ?
C6 C1 C2 117.0(3) . . ?
C12 C13 B1 113.5(3) . . ?
C14 C13 C12 122.2(3) . . ?
C14 C13 B1 124.3(3) . . ?
C003 C11 H11 119.1 . . ?
C10 C11 C003 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C9 C12 H12A 109.2 . . ?
C9 C12 H12B 109.2 . . ?
C13 C12 C9 111.8(3) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C14 C16 124.3(3) . . ?
C13 C14 C15 124.1(4) . . ?
C16 C14 C15 111.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C003 C7 H7 119.2 . . ?
C8 C7 C003 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 B1 C13 120.5(3) . . ?
O2 B1 O1 112.3(3) . . ?
O2 B1 C13 127.2(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
O2 C20 C17 103.9(3) . . ?
O2 C20 C22 104.7(4) . . ?
C17 C20 C22 106.1(5) . . ?
C21 C20 O2 111.5(4) . . ?
C21 C20 C17 121.9(5) . . ?
C21 C20 C22 107.4(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C17 C20 104.9(3) . . ?
O1 C17 C18 102.5(4) . . ?
C20 C17 C18 108.0(5) . . ?
C19 C17 O1 108.9(5) . . ?
C19 C17 C20 120.8(6) . . ?
C19 C17 C18 110.1(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
O2 C20 C17 O1 -10.8(4) . . . . ?
O2 C20 C17 C18 98.0(5) . . . . ?
O2 C20 C17 C19 -134.1(7) . . . . ?
C003 C1 C2 C3 -179.9(3) . . . . ?
C003 C1 C6 C5 178.7(4) . . . . ?
C003 C11 C10 C9 0.3(6) . . . . ?
C003 C7 C8 C9 1.2(5) . . . . ?
C1 C003 C11 C10 -179.3(3) . . . . ?
C1 C003 C7 C8 178.5(3) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C1 C6 C5 C4 1.7(7) . . . . ?
C11 C003 C1 C2 -143.4(3) . . . . ?
C11 C003 C1 C6 37.2(5) . . . . ?
C11 C003 C7 C8 -1.3(5) . . . . ?
C12 C9 C10 C11 -179.5(3) . . . . ?
C12 C9 C8 C7 178.8(3) . . . . ?
C12 C13 C14 C16 -176.5(3) . . . . ?
C12 C13 C14 C15 2.3(5) . . . . ?
C12 C13 B1 O1 -17.4(4) . . . . ?
C12 C13 B1 O2 161.4(3) . . . . ?
C14 C13 C12 C9 100.3(4) . . . . ?
C14 C13 B1 O1 163.2(3) . . . . ?
C14 C13 B1 O2 -18.0(5) . . . . ?
C10 C9 C12 C13 -69.4(4) . . . . ?
C10 C9 C8 C7 -0.4(5) . . . . ?
C7 C003 C1 C2 36.8(5) . . . . ?
C7 C003 C1 C6 -142.6(4) . . . . ?
C7 C003 C11 C10 0.6(5) . . . . ?
C8 C9 C12 C13 111.5(4) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C6 C1 C2 C3 -0.4(6) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
B1 O1 C17 C20 9.2(4) . . . . ?
B1 O1 C17 C18 -103.6(5) . . . . ?
B1 O1 C17 C19 139.8(7) . . . . ?
B1 O2 C20 C17 8.9(4) . . . . ?
B1 O2 C20 C21 142.0(5) . . . . ?
B1 O2 C20 C22 -102.2(5) . . . . ?
B1 C13 C12 C9 -79.1(3) . . . . ?
B1 C13 C14 C16 2.8(5) . . . . ?
B1 C13 C14 C15 -178.3(3) . . . . ?
C20 O2 B1 O1 -3.5(4) . . . . ?
C20 O2 B1 C13 177.6(3) . . . . ?
C17 O1 B1 O2 -3.9(4) . . . . ?
C17 O1 B1 C13 175.1(3) . . . . ?
C21 C20 C17 O1 -137.6(5) . . . . ?
C21 C20 C17 C18 -28.8(7) . . . . ?
C21 C20 C17 C19 99.1(9) . . . . ?
C22 C20 C17 O1 99.3(4) . . . . ?
C22 C20 C17 C18 -151.9(5) . . . . ?
C22 C20 C17 C19 -24.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.910
_oxdiff_exptl_absorpt_empirical_full_min 0.618
