# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2382460'
loop_
_audit_author_name
_audit_author_address
Bpin
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2024-09-07 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H34 B2 O4'
_chemical_formula_sum            'C22 H34 B2 O4'
_chemical_formula_weight         384.11
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1753(17)
_cell_length_b                   15.5076(19)
_cell_length_c                   12.1845(15)
_cell_angle_alpha                90
_cell_angle_beta                 115.425(3)
_cell_angle_gamma                90
_cell_volume                     2248.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3670
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.96
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4992
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0914 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.6699.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27543
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.280
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1855
_reflns_number_total             4056
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.2089
_refine_ls_R_factor_gt           0.0988
_refine_ls_restrained_S_all      1.068
_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)+(0.1205P)²+2.2785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2878
_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. Restrained distances
 C21A-C20 = C21-C20 = C22A-C20 = C22-C20 = C20-C17 = C18-C17 = C18A-C17 = C19A-
 C17 = C19-C17
 1.54 with sigma of 0.01
 C18-C19 \\sim C18A-C19A \\sim C21-C22 \\sim C21A-C22A
 with sigma of 0.01
3. Rigid bond restraints
 C17, C18, C19, C20, C21, C22, C22A, C21A, C18A, C19A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C22A \\sim C21A
\\sim C19A \\sim C18A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5. Others
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C9(H9)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C22A(H22D,H22E,H22F), C21A(H21D,H21E,H21F), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
B1 B 0.1968(4) 0.6476(3) 0.3101(5) 0.0537(14) Uani 1 1 d . . . . .
B2 B 0.1670(4) 0.4782(3) 0.2441(6) 0.0560(15) Uani 1 1 d . . . . .
C1 C 0.3472(5) 0.7949(3) 0.2180(6) 0.0819(17) Uani 1 1 d . . . . .
H1A H 0.3635 0.8548 0.2374 0.123 Uiso 1 1 calc R U . . .
H1B H 0.2853 0.7896 0.1392 0.123 Uiso 1 1 calc R U . . .
H1C H 0.4120 0.7668 0.2179 0.123 Uiso 1 1 calc R U . . .
C2 C 0.3165(4) 0.7528(3) 0.3124(5) 0.0640(14) Uani 1 1 d . . . . .
C3 C 0.4190(5) 0.7455(4) 0.4332(6) 0.0916(19) Uani 1 1 d . . . . .
H3A H 0.4758 0.7123 0.4229 0.137 Uiso 1 1 calc R U . . .
H3B H 0.3985 0.7174 0.4910 0.137 Uiso 1 1 calc R U . . .
H3C H 0.4475 0.8020 0.4621 0.137 Uiso 1 1 calc R U . . .
C4 C 0.2141(4) 0.7928(3) 0.3237(5) 0.0631(14) Uani 1 1 d . . . . .
C5 C 0.1257(5) 0.8284(3) 0.2049(5) 0.0805(17) Uani 1 1 d . . . . .
H5A H 0.1530 0.8805 0.1845 0.121 Uiso 1 1 calc R U . . .
H5B H 0.0581 0.8405 0.2137 0.121 Uiso 1 1 calc R U . . .
H5C H 0.1101 0.7867 0.1415 0.121 Uiso 1 1 calc R U . . .
C6 C 0.2403(5) 0.8597(3) 0.4235(5) 0.0839(18) Uani 1 1 d . . . . .
H6A H 0.2881 0.8345 0.5005 0.126 Uiso 1 1 calc R U . . .
H6B H 0.1716 0.8787 0.4251 0.126 Uiso 1 1 calc R U . . .
H6C H 0.2778 0.9080 0.4079 0.126 Uiso 1 1 calc R U . . .
C7 C 0.1443(4) 0.5576(3) 0.3075(4) 0.0534(12) Uani 1 1 d . . . . .
C8 C 0.0280(4) 0.5579(3) 0.3090(5) 0.0626(14) Uani 1 1 d . . . . .
H8A H -0.0103 0.6129 0.2981 0.075 Uiso 1 1 calc R U . . .
H8B H -0.0212 0.5093 0.2721 0.075 Uiso 1 1 calc R U . . .
C9 C 0.1264(4) 0.5430(3) 0.4253(5) 0.0655(14) Uani 1 1 d . . . . .
H9 H 0.1467 0.5933 0.4793 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1489(4) 0.4594(3) 0.4916(5) 0.0710(15) Uani 1 1 d . . . . .
H10A H 0.1380 0.4128 0.4345 0.085 Uiso 1 1 calc R U . . .
H10B H 0.0950 0.4518 0.5256 0.085 Uiso 1 1 calc R U . . .
C11 C 0.2673(4) 0.4539(3) 0.5934(5) 0.0646(14) Uani 1 1 d . . . . .
C12 C 0.3602(5) 0.4636(4) 0.5688(6) 0.0839(17) Uani 1 1 d . . . . .
H12 H 0.3496 0.4747 0.4896 0.101 Uiso 1 1 calc R U . . .
C13 C 0.4674(5) 0.4570(4) 0.6594(8) 0.094(2) Uani 1 1 d . . . . .
H13 H 0.5289 0.4636 0.6416 0.113 Uiso 1 1 calc R U . . .
C14 C 0.4832(6) 0.4408(4) 0.7749(8) 0.099(2) Uani 1 1 d . . . . .
H14 H 0.5557 0.4350 0.8361 0.119 Uiso 1 1 calc R U . . .
C15 C 0.3924(6) 0.4329(4) 0.8025(6) 0.095(2) Uani 1 1 d . . . . .
H15 H 0.4035 0.4224 0.8821 0.113 Uiso 1 1 calc R U . . .
C16 C 0.2861(5) 0.4406(3) 0.7121(6) 0.0753(16) Uani 1 1 d . . . . .
H16 H 0.2251 0.4368 0.7313 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2498(4) 0.3852(3) 0.1637(5) 0.0790(15) Uani 1 1 d D U . . .
C18 C 0.3570(9) 0.3380(10) 0.1986(15) 0.116(4) Uani 0.519(6) 1 d D U P A 1
H18A H 0.3429 0.2845 0.1548 0.173 Uiso 0.519(6) 1 calc R U P A 1
H18B H 0.3899 0.3264 0.2843 0.173 Uiso 0.519(6) 1 calc R U P A 1
H18C H 0.4078 0.3724 0.1793 0.173 Uiso 0.519(6) 1 calc R U P A 1
C19 C 0.2128(13) 0.4163(8) 0.0315(9) 0.112(4) Uani 0.519(6) 1 d D U P A 1
H19A H 0.2546 0.4669 0.0313 0.168 Uiso 0.519(6) 1 calc R U P A 1
H19B H 0.1340 0.4296 -0.0040 0.168 Uiso 0.519(6) 1 calc R U P A 1
H19C H 0.2267 0.3716 -0.0148 0.168 Uiso 0.519(6) 1 calc R U P A 1
C20 C 0.1389(5) 0.3507(3) 0.1483(6) 0.0985(18) Uani 1 1 d D U . . .
C21 C 0.1081(11) 0.2603(5) 0.1427(12) 0.091(4) Uani 0.519(6) 1 d D U P A 2
H21A H 0.1271 0.2311 0.0845 0.137 Uiso 0.519(6) 1 calc R U P A 2
H21B H 0.0288 0.2556 0.1187 0.137 Uiso 0.519(6) 1 calc R U P A 2
H21C H 0.1482 0.2344 0.2212 0.137 Uiso 0.519(6) 1 calc R U P A 2
C22 C 0.0647(10) 0.3820(7) 0.0075(9) 0.105(4) Uani 0.519(6) 1 d D U P A 2
H22A H 0.0833 0.4406 -0.0016 0.157 Uiso 0.519(6) 1 calc R U P A 2
H22B H -0.0138 0.3780 -0.0119 0.157 Uiso 0.519(6) 1 calc R U P A 2
H22C H 0.0814 0.3456 -0.0465 0.157 Uiso 0.519(6) 1 calc R U P A 2
O1 O 0.2777(3) 0.66520(19) 0.2724(3) 0.0609(9) Uani 1 1 d . . . . .
O2 O 0.1641(3) 0.71823(19) 0.3533(3) 0.0650(10) Uani 1 1 d . . . . .
O3 O 0.2581(3) 0.4679(2) 0.2209(4) 0.0780(12) Uani 1 1 d . . . . .
O4 O 0.0945(3) 0.4105(2) 0.2039(3) 0.0689(10) Uani 1 1 d . . . . .
C22A C 0.0572(12) 0.2912(9) 0.0578(12) 0.111(4) Uani 0.481(6) 1 d D U P A 1
H22D H 0.0140 0.3222 -0.0158 0.167 Uiso 0.481(6) 1 calc R U P A 1
H22E H 0.0079 0.2680 0.0898 0.167 Uiso 0.481(6) 1 calc R U P A 1
H22F H 0.0970 0.2451 0.0410 0.167 Uiso 0.481(6) 1 calc R U P A 1
C21A C 0.1870(12) 0.2875(8) 0.2694(10) 0.117(4) Uani 0.481(6) 1 d D U P A 1
H21D H 0.2209 0.2372 0.2534 0.176 Uiso 0.481(6) 1 calc R U P A 1
H21E H 0.1260 0.2704 0.2878 0.176 Uiso 0.481(6) 1 calc R U P A 1
H21F H 0.2420 0.3182 0.3373 0.176 Uiso 0.481(6) 1 calc R U P A 1
C18A C 0.3349(11) 0.3327(8) 0.2741(10) 0.095(4) Uani 0.481(6) 1 d D U P A 2
H18D H 0.3461 0.2769 0.2470 0.143 Uiso 0.481(6) 1 calc R U P A 2
H18E H 0.3056 0.3260 0.3335 0.143 Uiso 0.481(6) 1 calc R U P A 2
H18F H 0.4053 0.3628 0.3098 0.143 Uiso 0.481(6) 1 calc R U P A 2
C19A C 0.3025(13) 0.3837(9) 0.0735(12) 0.098(4) Uani 0.481(6) 1 d D U P A 2
H19D H 0.3778 0.4056 0.1123 0.147 Uiso 0.481(6) 1 calc R U P A 2
H19E H 0.2588 0.4190 0.0046 0.147 Uiso 0.481(6) 1 calc R U P A 2
H19F H 0.3039 0.3256 0.0471 0.147 Uiso 0.481(6) 1 calc R U P A 2


_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 C7 1.552(7) . ?
B1 O1 1.358(6) . ?
B1 O2 1.363(6) . ?
B2 C7 1.550(7) . ?
B2 O3 1.356(6) . ?
B2 O4 1.361(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.519(7) . ?
C2 C3 1.515(7) . ?
C2 C4 1.544(7) . ?
C2 O1 1.460(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.519(7) . ?
C4 C6 1.521(7) . ?
C4 O2 1.452(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.541(6) . ?
C7 C9 1.568(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.472(7) . ?
C9 H9 0.9800 . ?
C9 C10 1.488(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.523(7) . ?
C11 C12 1.388(7) . ?
C11 C16 1.374(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.355(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.482(8) . ?
C17 C19 1.545(8) . ?
C17 C20 1.490(6) . ?
C17 O3 1.442(6) . ?
C17 C18A 1.560(8) . ?
C17 C19A 1.531(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.453(7) . ?
C20 C22 1.642(8) . ?
C20 O4 1.415(6) . ?
C20 C22A 1.485(8) . ?
C20 C21A 1.654(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 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
O1 B1 C7 125.5(4) . . ?
O1 B1 O2 113.2(4) . . ?
O2 B1 C7 121.2(4) . . ?
O3 B2 C7 125.1(4) . . ?
O3 B2 O4 112.4(4) . . ?
O4 B2 C7 122.4(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C4 114.9(4) . . ?
C3 C2 C1 110.6(4) . . ?
C3 C2 C4 113.1(5) . . ?
O1 C2 C1 108.4(4) . . ?
O1 C2 C3 107.0(4) . . ?
O1 C2 C4 102.1(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 113.8(4) . . ?
C5 C4 C6 109.4(4) . . ?
C6 C4 C2 116.0(4) . . ?
O2 C4 C2 102.1(4) . . ?
O2 C4 C5 106.4(4) . . ?
O2 C4 C6 108.4(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
B1 C7 C9 110.6(4) . . ?
B2 C7 B1 123.1(4) . . ?
B2 C7 C9 118.6(4) . . ?
C8 C7 B1 115.7(4) . . ?
C8 C7 B2 114.5(4) . . ?
C8 C7 C9 56.5(3) . . ?
C7 C8 H8A 117.5 . . ?
C7 C8 H8B 117.5 . . ?
H8A C8 H8B 114.6 . . ?
C9 C8 C7 62.7(3) . . ?
C9 C8 H8A 117.5 . . ?
C9 C8 H8B 117.5 . . ?
C7 C9 H9 113.3 . . ?
C8 C9 C7 60.8(3) . . ?
C8 C9 H9 113.3 . . ?
C8 C9 C10 123.1(4) . . ?
C10 C9 C7 123.3(4) . . ?
C10 C9 H9 113.3 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C11 112.8(4) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C12 C11 C10 120.5(5) . . ?
C16 C11 C10 121.7(5) . . ?
C16 C11 C12 117.8(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(7) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.4(6) . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C19 106.8(7) . . ?
C18 C17 C20 128.4(8) . . ?
C20 C17 C19 97.3(7) . . ?
C20 C17 C18A 102.9(7) . . ?
C20 C17 C19A 128.8(7) . . ?
O3 C17 C18 115.8(7) . . ?
O3 C17 C19 98.7(6) . . ?
O3 C17 C20 104.3(4) . . ?
O3 C17 C18A 99.8(6) . . ?
O3 C17 C19A 113.3(6) . . ?
C19A C17 C18A 103.4(6) . . ?
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 . . ?
C17 C20 C22 97.9(6) . . ?
C17 C20 C21A 97.0(7) . . ?
C21 C20 C17 126.2(7) . . ?
C21 C20 C22 102.0(6) . . ?
O4 C20 C17 106.8(4) . . ?
O4 C20 C21 119.4(7) . . ?
O4 C20 C22 97.1(6) . . ?
O4 C20 C22A 116.5(8) . . ?
O4 C20 C21A 92.3(6) . . ?
C22A C20 C17 132.5(8) . . ?
C22A C20 C21A 99.9(6) . . ?
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 . . ?
B1 O1 C2 106.7(4) . . ?
B1 O2 C4 106.9(4) . . ?
B2 O3 C17 108.4(4) . . ?
B2 O4 C20 107.9(4) . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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
B1 C7 C8 C9 -98.6(5) . . . . ?
B1 C7 C9 C8 107.8(4) . . . . ?
B1 C7 C9 C10 -139.7(5) . . . . ?
B2 C7 C8 C9 109.2(5) . . . . ?
B2 C7 C9 C8 -101.8(5) . . . . ?
B2 C7 C9 C10 10.6(7) . . . . ?
C1 C2 C4 C5 32.2(6) . . . . ?
C1 C2 C4 C6 -96.0(6) . . . . ?
C1 C2 C4 O2 146.4(4) . . . . ?
C1 C2 O1 B1 -146.1(4) . . . . ?
C2 C4 O2 B1 -24.4(5) . . . . ?
C3 C2 C4 C5 160.5(4) . . . . ?
C3 C2 C4 C6 32.3(6) . . . . ?
C3 C2 C4 O2 -85.3(5) . . . . ?
C3 C2 O1 B1 94.6(5) . . . . ?
C4 C2 O1 B1 -24.4(5) . . . . ?
C5 C4 O2 B1 95.1(5) . . . . ?
C6 C4 O2 B1 -147.3(4) . . . . ?
C7 B1 O1 C2 -169.4(5) . . . . ?
C7 B1 O2 C4 -170.4(5) . . . . ?
C7 B2 O3 C17 178.7(5) . . . . ?
C7 B2 O4 C20 178.5(5) . . . . ?
C7 C8 C9 C10 -112.8(5) . . . . ?
C7 C9 C10 C11 92.8(6) . . . . ?
C8 C7 C9 C10 112.5(5) . . . . ?
C8 C9 C10 C11 167.3(5) . . . . ?
C9 C10 C11 C12 -58.1(7) . . . . ?
C9 C10 C11 C16 120.9(5) . . . . ?
C10 C11 C12 C13 -178.7(5) . . . . ?
C10 C11 C16 C15 177.9(5) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C12 C11 C16 C15 -3.1(8) . . . . ?
C12 C13 C14 C15 -1.5(10) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 C11 1.7(9) . . . . ?
C16 C11 C12 C13 2.3(9) . . . . ?
C17 C20 O4 B2 3.0(6) . . . . ?
C18 C17 C20 O4 136.7(10) . . . . ?
C18 C17 C20 C22A -68.2(14) . . . . ?
C18 C17 C20 C21A 42.1(11) . . . . ?
C18 C17 O3 B2 -142.9(9) . . . . ?
C19 C17 C20 O4 -105.1(7) . . . . ?
C19 C17 C20 C22A 50.1(11) . . . . ?
C19 C17 C20 C21A 160.4(8) . . . . ?
C19 C17 O3 B2 103.7(7) . . . . ?
C20 C17 O3 B2 3.8(6) . . . . ?
C21 C20 O4 B2 154.5(7) . . . . ?
C22 C20 O4 B2 -97.4(6) . . . . ?
O1 B1 C7 B2 -8.8(8) . . . . ?
O1 B1 C7 C8 -158.3(5) . . . . ?
O1 B1 C7 C9 139.9(5) . . . . ?
O1 B1 O2 C4 10.1(6) . . . . ?
O1 C2 C4 C5 -84.9(5) . . . . ?
O1 C2 C4 C6 146.9(4) . . . . ?
O1 C2 C4 O2 29.3(5) . . . . ?
O2 B1 C7 B2 171.7(5) . . . . ?
O2 B1 C7 C8 22.2(7) . . . . ?
O2 B1 C7 C9 -39.5(6) . . . . ?
O2 B1 O1 C2 10.1(6) . . . . ?
O3 B2 C7 B1 23.2(8) . . . . ?
O3 B2 C7 C8 173.0(5) . . . . ?
O3 B2 C7 C9 -123.2(5) . . . . ?
O3 B2 O4 C20 -0.7(6) . . . . ?
O3 C17 C20 C21 -153.1(8) . . . . ?
O3 C17 C20 C22 95.8(6) . . . . ?
O3 C17 C20 O4 -4.1(6) . . . . ?
O3 C17 C20 C22A 151.0(9) . . . . ?
O3 C17 C20 C21A -98.7(6) . . . . ?
O4 B2 C7 B1 -155.9(5) . . . . ?
O4 B2 C7 C8 -6.1(7) . . . . ?
O4 B2 C7 C9 57.7(7) . . . . ?
O4 B2 O3 C17 -2.1(6) . . . . ?
C22A C20 O4 B2 -156.7(7) . . . . ?
C21A C20 O4 B2 101.0(6) . . . . ?
C18A C17 C20 C21 -49.3(10) . . . . ?
C18A C17 C20 C22 -160.5(7) . . . . ?
C18A C17 C20 O4 99.6(7) . . . . ?
C18A C17 O3 B2 -102.4(7) . . . . ?
C19A C17 C20 C21 70.0(13) . . . . ?
C19A C17 C20 C22 -41.1(10) . . . . ?
C19A C17 C20 O4 -141.0(8) . . . . ?
C19A C17 O3 B2 148.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
