# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2210911'
loop_
_audit_author_name
_audit_author_address
'Xue Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-10-04 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H19 B N2 O2'
_chemical_formula_sum            'C28 H19 B N2 O2'
_chemical_formula_weight         426.26
_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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9377(10)
_cell_length_b                   9.5122(12)
_cell_length_c                   14.8507(19)
_cell_angle_alpha                97.129(3)
_cell_angle_beta                 98.579(3)
_cell_angle_gamma                105.788(3)
_cell_volume                     1050.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4880
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.446
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6747
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1579 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.9049.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2730
_reflns_number_total             4893
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.025
_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)+(0.0447P)²+0.4030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.3742(3) 0.2922(3) 0.30042(18) 0.0229(6) Uani 1 1 d . . . . .
C1 C 1.3169(3) 0.8333(3) 0.1246(2) 0.0495(8) Uani 1 1 d . . . . .
H1A H 1.329347 0.939184 0.140554 0.074 Uiso 1 1 calc R U . . .
H1B H 1.313552 0.807913 0.058187 0.074 Uiso 1 1 calc R U . . .
H1C H 1.418585 0.811086 0.159514 0.074 Uiso 1 1 calc R U . . .
C2 C 1.1462(3) 0.7434(3) 0.14837(17) 0.0332(6) Uani 1 1 d . . . . .
C3 C 1.0774(3) 0.5924(3) 0.11569(17) 0.0336(6) Uani 1 1 d . . . . .
H3 H 1.137799 0.545464 0.076520 0.040 Uiso 1 1 calc R U . . .
C4 C 0.9235(3) 0.5082(3) 0.13850(16) 0.0290(6) Uani 1 1 d . . . . .
H4 H 0.877694 0.405343 0.113552 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8347(3) 0.5735(2) 0.19813(16) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.9029(3) 0.7257(3) 0.23031(18) 0.0347(6) Uani 1 1 d . . . . .
H6 H 0.843908 0.772902 0.270223 0.042 Uiso 1 1 calc R U . . .
C7 C 1.0548(3) 0.8093(3) 0.20518(18) 0.0384(7) Uani 1 1 d . . . . .
H7 H 1.097239 0.913195 0.227071 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6818(3) 0.4813(2) 0.23031(16) 0.0245(5) Uani 1 1 d . . . . .
C9 C 0.5348(3) 0.3797(2) 0.16779(16) 0.0233(5) Uani 1 1 d . . . . .
C10 C 0.4798(3) 0.3629(2) 0.07135(16) 0.0270(6) Uani 1 1 d . . . . .
H10 H 0.551822 0.402787 0.029547 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3025(3) 0.2783(2) 0.04811(16) 0.0277(6) Uani 1 1 d . . . . .
H11 H 0.230993 0.249129 -0.012225 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2480(3) 0.2435(2) 0.13077(16) 0.0232(5) Uani 1 1 d . . . . .
C13 C 0.6837(3) 0.4921(2) 0.32543(17) 0.0248(5) Uani 1 1 d . . . . .
C14 C 0.8236(3) 0.5571(3) 0.40332(17) 0.0313(6) Uani 1 1 d . . . . .
H14 H 0.933497 0.628971 0.403548 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7723(3) 0.4982(3) 0.47794(17) 0.0325(6) Uani 1 1 d . . . . .
H15 H 0.839578 0.522706 0.539231 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6015(3) 0.3945(3) 0.44754(16) 0.0250(5) Uani 1 1 d . . . . .
C17 C 0.4966(3) 0.2758(3) 0.48574(16) 0.0263(6) Uani 1 1 d . . . . .
C18 C 0.3766(3) 0.1530(3) 0.42338(17) 0.0273(6) Uani 1 1 d . . . . .
C19 C 0.2798(3) 0.0321(3) 0.45634(18) 0.0376(7) Uani 1 1 d . . . . .
H19 H 0.198578 -0.050520 0.414502 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3024(4) 0.0326(3) 0.5508(2) 0.0483(8) Uani 1 1 d . . . . .
H20 H 0.234403 -0.049415 0.573358 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4224(4) 0.1507(3) 0.6127(2) 0.0457(7) Uani 1 1 d . . . . .
H21 H 0.437908 0.148951 0.677212 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5193(3) 0.2709(3) 0.58031(17) 0.0357(6) Uani 1 1 d . . . . .
H22 H 0.602672 0.351453 0.622809 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0644(3) 0.2462(2) 0.24958(16) 0.0226(5) Uani 1 1 d . . . . .
C24 C -0.1006(3) 0.2135(2) 0.27655(17) 0.0279(6) Uani 1 1 d . . . . .
H24 H -0.108720 0.250334 0.337700 0.033 Uiso 1 1 calc R U . . .
C25 C -0.2521(3) 0.1280(3) 0.21506(18) 0.0315(6) Uani 1 1 d . . . . .
H25 H -0.363648 0.104592 0.234518 0.038 Uiso 1 1 calc R U . . .
C26 C -0.2431(3) 0.0755(3) 0.12483(18) 0.0332(6) Uani 1 1 d . . . . .
H26 H -0.348113 0.016618 0.082748 0.040 Uiso 1 1 calc R U . . .
C27 C -0.0809(3) 0.1096(2) 0.09671(17) 0.0295(6) Uani 1 1 d . . . . .
H27 H -0.075679 0.075427 0.034588 0.035 Uiso 1 1 calc R U . . .
C28 C 0.0759(3) 0.1933(2) 0.15791(16) 0.0230(5) Uani 1 1 d . . . . .
N1 N 0.3916(2) 0.29632(19) 0.20064(12) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.5459(2) 0.39944(19) 0.35776(13) 0.0229(4) Uani 1 1 d . . . . .
O1 O 0.21122(19) 0.33251(16) 0.31211(10) 0.0249(4) Uani 1 1 d . . . . .
O2 O 0.3576(2) 0.14768(16) 0.32948(10) 0.0259(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 N1 1.513(3) . ?
B1 N2 1.518(3) . ?
B1 O1 1.474(3) . ?
B1 O2 1.469(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.510(3) . ?
C2 C3 1.385(3) . ?
C2 C7 1.389(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(3) . ?
C5 C6 1.394(3) . ?
C5 C8 1.472(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(3) . ?
C8 C13 1.401(3) . ?
C9 C10 1.409(3) . ?
C9 N1 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.409(3) . ?
C12 C28 1.454(3) . ?
C12 N1 1.355(3) . ?
C13 C14 1.421(3) . ?
C13 N2 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.412(3) . ?
C16 C17 1.441(3) . ?
C16 N2 1.351(3) . ?
C17 C18 1.412(3) . ?
C17 C22 1.397(3) . ?
C18 C19 1.387(3) . ?
C18 O2 1.373(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 C28 1.416(3) . ?
C23 O1 1.365(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(3) . ?

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
N1 B1 N2 105.64(19) . . ?
O1 B1 N1 106.73(18) . . ?
O1 B1 N2 114.86(19) . . ?
O2 B1 N1 115.34(19) . . ?
O2 B1 N2 106.91(18) . . ?
O2 B1 O1 107.63(19) . . ?
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 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 C7 117.9(2) . . ?
C7 C2 C1 120.9(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C8 120.4(2) . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 C8 121.7(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C5 121.7(2) . . ?
C13 C8 C5 119.2(2) . . ?
C13 C8 C9 119.1(2) . . ?
C10 C9 C8 131.8(2) . . ?
N1 C9 C8 120.1(2) . . ?
N1 C9 C10 106.7(2) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 C9 108.1(2) . . ?
C11 C10 H10 125.9 . . ?
C10 C11 H11 126.5 . . ?
C10 C11 C12 107.1(2) . . ?
C12 C11 H11 126.5 . . ?
C11 C12 C28 134.3(2) . . ?
N1 C12 C11 108.36(19) . . ?
N1 C12 C28 116.1(2) . . ?
C8 C13 C14 131.6(2) . . ?
N2 C13 C8 120.3(2) . . ?
N2 C13 C14 106.3(2) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 C13 108.1(2) . . ?
C15 C14 H14 126.0 . . ?
C14 C15 H15 126.1 . . ?
C14 C15 C16 107.8(2) . . ?
C16 C15 H15 126.1 . . ?
C15 C16 C17 133.9(2) . . ?
N2 C16 C15 108.1(2) . . ?
N2 C16 C17 117.0(2) . . ?
C18 C17 C16 117.8(2) . . ?
C22 C17 C16 123.2(2) . . ?
C22 C17 C18 118.8(2) . . ?
C19 C18 C17 120.1(2) . . ?
O2 C18 C17 121.3(2) . . ?
O2 C18 C19 118.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C28 119.8(2) . . ?
O1 C23 C24 118.7(2) . . ?
O1 C23 C28 121.5(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C12 117.4(2) . . ?
C27 C28 C12 123.9(2) . . ?
C27 C28 C23 118.4(2) . . ?
C9 N1 B1 127.48(19) . . ?
C12 N1 B1 121.59(19) . . ?
C12 N1 C9 109.29(19) . . ?
C13 N2 B1 127.1(2) . . ?
C16 N2 B1 122.19(19) . . ?
C16 N2 C13 109.39(19) . . ?
C23 O1 B1 112.74(17) . . ?
C18 O2 B1 114.08(17) . . ?

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
C1 C2 C3 C4 178.6(2) . . . . ?
C1 C2 C7 C6 -177.1(2) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C3 C2 C7 C6 1.8(4) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C3 C4 C5 C8 -173.5(2) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C4 C5 C8 C9 -52.7(3) . . . . ?
C4 C5 C8 C13 125.8(2) . . . . ?
C5 C6 C7 C2 -1.2(4) . . . . ?
C5 C8 C9 C10 -14.7(4) . . . . ?
C5 C8 C9 N1 -178.98(19) . . . . ?
C5 C8 C13 C14 -13.9(4) . . . . ?
C5 C8 C13 N2 -176.02(19) . . . . ?
C6 C5 C8 C9 131.6(2) . . . . ?
C6 C5 C8 C13 -49.9(3) . . . . ?
C7 C2 C3 C4 -0.3(4) . . . . ?
C8 C5 C6 C7 174.9(2) . . . . ?
C8 C9 C10 C11 -162.2(2) . . . . ?
C8 C9 N1 B1 -4.0(3) . . . . ?
C8 C9 N1 C12 161.4(2) . . . . ?
C8 C13 C14 C15 -160.9(2) . . . . ?
C8 C13 N2 B1 -6.9(3) . . . . ?
C8 C13 N2 C16 160.3(2) . . . . ?
C9 C8 C13 C14 164.7(2) . . . . ?
C9 C8 C13 N2 2.5(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C9 N1 B1 -171.9(2) . . . . ?
C10 C9 N1 C12 -6.5(2) . . . . ?
C10 C11 C12 C28 161.5(2) . . . . ?
C10 C11 C12 N1 -4.3(2) . . . . ?
C11 C12 C28 C23 -144.9(3) . . . . ?
C11 C12 C28 C27 28.2(4) . . . . ?
C11 C12 N1 B1 173.14(19) . . . . ?
C11 C12 N1 C9 6.7(2) . . . . ?
C13 C8 C9 C10 166.8(2) . . . . ?
C13 C8 C9 N1 2.5(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C13 N2 B1 -173.0(2) . . . . ?
C14 C13 N2 C16 -5.9(2) . . . . ?
C14 C15 C16 C17 163.5(2) . . . . ?
C14 C15 C16 N2 -4.5(3) . . . . ?
C15 C16 C17 C18 -150.1(2) . . . . ?
C15 C16 C17 C22 24.2(4) . . . . ?
C15 C16 N2 B1 174.35(19) . . . . ?
C15 C16 N2 C13 6.4(2) . . . . ?
C16 C17 C18 C19 176.4(2) . . . . ?
C16 C17 C18 O2 -1.2(3) . . . . ?
C16 C17 C22 C21 -176.3(2) . . . . ?
C17 C16 N2 B1 4.1(3) . . . . ?
C17 C16 N2 C13 -163.84(19) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C17 C18 O2 B1 -35.3(3) . . . . ?
C18 C17 C22 C21 -2.1(3) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C18 O2 B1 147.1(2) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C17 0.7(4) . . . . ?
C22 C17 C18 C19 1.9(3) . . . . ?
C22 C17 C18 O2 -175.7(2) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C23 C28 C12 173.77(19) . . . . ?
C24 C23 C28 C27 0.3(3) . . . . ?
C24 C23 O1 B1 146.9(2) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C26 C27 C28 C12 -174.6(2) . . . . ?
C26 C27 C28 C23 -1.5(3) . . . . ?
C28 C12 N1 B1 4.4(3) . . . . ?
C28 C12 N1 C9 -161.97(18) . . . . ?
C28 C23 C24 C25 1.1(3) . . . . ?
C28 C23 O1 B1 -34.9(3) . . . . ?
N1 B1 N2 C13 5.1(3) . . . . ?
N1 B1 N2 C16 -160.53(18) . . . . ?
N1 B1 O1 C23 54.0(2) . . . . ?
N1 B1 O2 C18 168.07(18) . . . . ?
N1 C9 C10 C11 3.7(2) . . . . ?
N1 C12 C28 C23 20.0(3) . . . . ?
N1 C12 C28 C27 -166.9(2) . . . . ?
N2 B1 N1 C9 0.4(3) . . . . ?
N2 B1 N1 C12 -163.38(18) . . . . ?
N2 B1 O1 C23 170.75(18) . . . . ?
N2 B1 O2 C18 51.0(2) . . . . ?
N2 C13 C14 C15 3.0(2) . . . . ?
N2 C16 C17 C18 17.1(3) . . . . ?
N2 C16 C17 C22 -168.7(2) . . . . ?
O1 B1 N1 C9 123.1(2) . . . . ?
O1 B1 N1 C12 -40.7(3) . . . . ?
O1 B1 N2 C13 -112.2(2) . . . . ?
O1 B1 N2 C16 82.1(3) . . . . ?
O1 B1 O2 C18 -72.9(2) . . . . ?
O1 C23 C24 C25 179.3(2) . . . . ?
O1 C23 C28 C12 -4.4(3) . . . . ?
O1 C23 C28 C27 -177.91(19) . . . . ?
O2 B1 N1 C9 -117.4(2) . . . . ?
O2 B1 N1 C12 78.8(3) . . . . ?
O2 B1 N2 C13 128.5(2) . . . . ?
O2 B1 N2 C16 -37.2(3) . . . . ?
O2 B1 O1 C23 -70.3(2) . . . . ?
O2 C18 C19 C20 177.4(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
