# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 2361056'
loop_
_audit_author_name
_audit_author_address
'Jin PC'
;shaanxi normal university
China
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2024-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H33 B N2 O2'
_chemical_formula_sum            'C37 H33 B N2 O2'
_chemical_formula_weight         548.46
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.6753(7)
_cell_length_b                   13.0352(11)
_cell_length_c                   13.1745(11)
_cell_angle_alpha                81.753(4)
_cell_angle_beta                 85.685(4)
_cell_angle_gamma                82.633(4)
_cell_volume                     1459.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      68.183
_cell_measurement_theta_min      3.450
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.7810.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28126
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.132
_diffrn_reflns_theta_min         3.395
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4425
_reflns_number_total             5288
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.771
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1217
_refine_ls_restrained_S_all      1.771
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3794
_refine_ls_wR_factor_ref         0.3885
_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:
 C6(H6), C10(H10), C18(H18), C26(H26), C32(H32), C38(H38), C19(H19), C5(H5),
 C3(H3), C13(H13), C27(H27), C7(H7), C29(H29), C15(H15), C31(H31)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C35(H35A,H35B,
 H35C), C9(H9A,H9B,H9C), C37(H37A,H37B,H37C)
;
_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
O1 O 0.8322(3) 0.75490(18) 0.46593(17) 0.0515(6) Uani 1 1 d . . . . .
O2 O 0.7348(3) 0.5305(2) 0.22423(18) 0.0582(7) Uani 1 1 d . . . . .
N1 N 0.7498(4) 0.8941(2) 0.1176(2) 0.0534(7) Uani 1 1 d . . . . .
C1 C 0.7587(4) 0.4409(3) 0.4007(3) 0.0507(8) Uani 1 1 d . . . . .
C4 C 0.6537(4) 0.9891(3) 0.1234(3) 0.0508(8) Uani 1 1 d . . . . .
C6 C 0.9286(4) 0.8241(3) -0.0154(3) 0.0555(8) Uani 1 1 d . . . . .
H6 H 0.954712 0.758179 0.024290 0.067 Uiso 1 1 calc R U . . .
C8 C 0.8247(4) 0.6786(3) 0.5492(2) 0.0485(7) Uani 1 1 d . . . . .
C10 C 0.7562(4) 0.3434(3) 0.4612(3) 0.0527(8) Uani 1 1 d . . . . .
H10 H 0.773187 0.339294 0.532107 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7984(4) 0.5754(3) 0.5443(3) 0.0498(8) Uani 1 1 d . . . . .
C14 C 0.7376(4) 0.4429(3) 0.2952(3) 0.0517(8) Uani 1 1 d . . . . .
C16 C 0.8034(4) 0.7371(3) 0.3691(2) 0.0481(7) Uani 1 1 d . . . . .
C18 C 0.8429(4) 0.7119(3) 0.6440(3) 0.0543(8) Uani 1 1 d . . . . .
H18 H 0.862782 0.781472 0.646430 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7306(4) 0.2526(3) 0.4250(3) 0.0523(8) Uani 1 1 d . . . . .
C22 C 0.8259(4) 0.9012(3) 0.0200(3) 0.0531(8) Uani 1 1 d . . . . .
C24 C 0.8020(4) 0.5408(3) 0.7334(3) 0.0521(8) Uani 1 1 d . . . . .
C26 C 0.7971(4) 0.8224(3) 0.2938(3) 0.0509(8) Uani 1 1 d . . . . .
H26 H 0.815388 0.888895 0.308493 0.061 Uiso 1 1 calc R U . . .
C28 C 0.7837(4) 0.9991(3) -0.0349(3) 0.0557(8) Uani 1 1 d . . . . .
C30 C 0.7630(4) 0.8079(3) 0.1954(3) 0.0513(8) Uani 1 1 d . . . . .
C32 C 0.7414(4) 0.7092(3) 0.1733(2) 0.0534(8) Uani 1 1 d . . . . .
H32 H 0.718762 0.699655 0.106109 0.064 Uiso 1 1 calc R U . . .
C34 C 0.7817(4) 0.6362(3) 0.3518(3) 0.0487(8) Uani 1 1 d . . . . .
N36 N 0.5557(4) 1.0137(3) 0.2033(3) 0.0671(9) Uani 1 1 d . . . . .
C38 C 0.8318(4) 0.6443(3) 0.7321(3) 0.0560(8) Uani 1 1 d . . . . .
H38 H 0.844841 0.668068 0.795493 0.067 Uiso 1 1 calc R U . . .
C19 C 0.7149(5) 0.3526(3) 0.2554(3) 0.0591(9) Uani 1 1 d . . . . .
H19 H 0.702127 0.355188 0.184067 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7872(4) 0.5098(3) 0.6381(3) 0.0528(8) Uani 1 1 d . . . . .
H5 H 0.768234 0.439926 0.636469 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6709(4) 1.0553(3) 0.0311(3) 0.0561(8) Uani 1 1 d . . . . .
C11 C 0.7802(4) 0.4665(3) 0.8331(3) 0.0579(9) Uani 1 1 d . . . . .
C23 C 0.7535(4) 0.6267(3) 0.2499(3) 0.0504(8) Uani 1 1 d . . . . .
C3 C 0.7112(4) 0.2607(3) 0.3192(3) 0.0561(8) Uani 1 1 d . . . . .
H3 H 0.694881 0.200061 0.291048 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7141(4) 0.1506(3) 0.4951(3) 0.0561(8) Uani 1 1 d . . . . .
C13 C 0.9906(5) 0.8500(4) -0.1126(3) 0.0719(11) Uani 1 1 d . . . . .
H13 H 1.061517 0.799113 -0.142081 0.086 Uiso 1 1 calc R U . . .
C27 C 0.4696(5) 1.1105(3) 0.1882(4) 0.0670(10) Uani 1 1 d . . . . .
H27 H 0.398512 1.130855 0.242214 0.080 Uiso 1 1 calc R U . . .
C7 C 0.8507(6) 1.0227(4) -0.1326(3) 0.0681(10) Uani 1 1 d . . . . .
H7 H 0.825661 1.088806 -0.172179 0.082 Uiso 1 1 calc R U . . .
C29 C 0.9556(6) 0.9463(4) -0.1706(3) 0.0759(12) Uani 1 1 d . . . . .
H29 H 1.004288 0.960074 -0.237408 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4809(5) 1.1798(3) 0.0986(4) 0.0717(11) Uani 1 1 d . . . . .
H15 H 0.418821 1.245685 0.092152 0.086 Uiso 1 1 calc R U . . .
C31 C 0.5825(5) 1.1526(3) 0.0191(3) 0.0678(10) Uani 1 1 d . . . . .
H31 H 0.592132 1.199364 -0.042743 0.081 Uiso 1 1 calc R U . . .
B1 B 0.7824(4) 0.5457(3) 0.4365(3) 0.0499(9) Uani 1 1 d . . . . .
C2 C 0.8141(6) 0.3502(3) 0.8151(3) 0.0696(11) Uani 1 1 d . . . . .
H2A H 0.733749 0.333486 0.773774 0.104 Uiso 1 1 calc R U . . .
H2B H 0.813614 0.305278 0.881464 0.104 Uiso 1 1 calc R U . . .
H2C H 0.916298 0.338613 0.778801 0.104 Uiso 1 1 calc R U . . .
C33 C 0.7855(9) 0.1465(4) 0.5976(4) 0.101(2) Uani 1 1 d . . . . .
H33A H 0.888422 0.170970 0.586015 0.152 Uiso 1 1 calc R U . . .
H33B H 0.795981 0.074554 0.632455 0.152 Uiso 1 1 calc R U . . .
H33C H 0.718186 0.191479 0.640441 0.152 Uiso 1 1 calc R U . . .
C17 C 0.8918(7) 0.4813(4) 0.9118(3) 0.0805(13) Uani 1 1 d . . . . .
H17A H 0.998604 0.474401 0.881395 0.121 Uiso 1 1 calc R U . . .
H17B H 0.882920 0.428083 0.971857 0.121 Uiso 1 1 calc R U . . .
H17C H 0.865766 0.550827 0.932811 0.121 Uiso 1 1 calc R U . . .
C35 C 0.6141(6) 0.4855(5) 0.8752(4) 0.0907(16) Uani 1 1 d . . . . .
H35A H 0.587329 0.559936 0.880838 0.136 Uiso 1 1 calc R U . . .
H35B H 0.602617 0.444685 0.943220 0.136 Uiso 1 1 calc R U . . .
H35C H 0.544489 0.464370 0.828841 0.136 Uiso 1 1 calc R U . . .
C9 C 0.5418(6) 0.1391(5) 0.5122(5) 0.1005(19) Uani 1 1 d . . . . .
H9A H 0.490377 0.193556 0.551485 0.151 Uiso 1 1 calc R U . . .
H9B H 0.528481 0.070287 0.550401 0.151 Uiso 1 1 calc R U . . .
H9C H 0.495313 0.146124 0.445618 0.151 Uiso 1 1 calc R U . . .
C37 C 0.7901(7) 0.0564(4) 0.4435(4) 0.0860(14) Uani 1 1 d . . . . .
H37A H 0.743604 0.057240 0.377827 0.129 Uiso 1 1 calc R U . . .
H37B H 0.772921 -0.008322 0.488429 0.129 Uiso 1 1 calc R U . . .
H37C H 0.902150 0.060394 0.431423 0.129 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 C8 1.375(4) . ?
O1 C16 1.376(4) . ?
O2 C14 1.367(4) . ?
O2 C23 1.377(4) . ?
N1 C4 1.409(5) . ?
N1 C22 1.397(4) . ?
N1 C30 1.408(4) . ?
C1 C10 1.402(5) . ?
C1 C14 1.411(5) . ?
C1 B1 1.549(5) . ?
C4 N36 1.352(5) . ?
C4 C21 1.397(5) . ?
C6 H6 0.9500 . ?
C6 C22 1.365(5) . ?
C6 C13 1.365(6) . ?
C8 C12 1.405(5) . ?
C8 C18 1.405(5) . ?
C10 H10 0.9500 . ?
C10 C20 1.386(5) . ?
C12 C5 1.402(5) . ?
C12 B1 1.545(5) . ?
C14 C19 1.397(5) . ?
C16 C26 1.378(5) . ?
C16 C34 1.404(5) . ?
C18 H18 0.9500 . ?
C18 C38 1.358(5) . ?
C20 C3 1.405(5) . ?
C20 C25 1.523(5) . ?
C22 C28 1.393(5) . ?
C24 C38 1.404(5) . ?
C24 C5 1.393(5) . ?
C24 C11 1.530(5) . ?
C26 H26 0.9500 . ?
C26 C30 1.396(5) . ?
C28 C21 1.457(6) . ?
C28 C7 1.381(5) . ?
C30 C32 1.397(5) . ?
C32 H32 0.9500 . ?
C32 C23 1.365(5) . ?
C34 C23 1.408(5) . ?
C34 B1 1.503(5) . ?
N36 C27 1.377(6) . ?
C38 H38 0.9500 . ?
C19 H19 0.9500 . ?
C19 C3 1.363(5) . ?
C5 H5 0.9500 . ?
C21 C31 1.391(6) . ?
C11 C2 1.555(6) . ?
C11 C17 1.518(6) . ?
C11 C35 1.507(6) . ?
C3 H3 0.9500 . ?
C25 C33 1.519(6) . ?
C25 C9 1.518(6) . ?
C25 C37 1.539(6) . ?
C13 H13 0.9500 . ?
C13 C29 1.383(7) . ?
C27 H27 0.9500 . ?
C27 C15 1.385(7) . ?
C7 H7 0.9500 . ?
C7 C29 1.383(7) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C31 1.373(7) . ?
C31 H31 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C8 O1 C16 121.5(2) . . ?
C14 O2 C23 122.3(3) . . ?
C22 N1 C4 107.2(3) . . ?
C22 N1 C30 126.9(3) . . ?
C30 N1 C4 125.9(3) . . ?
C10 C1 C14 115.7(3) . . ?
C10 C1 B1 127.4(3) . . ?
C14 C1 B1 116.9(3) . . ?
N36 C4 N1 126.7(3) . . ?
N36 C4 C21 123.9(3) . . ?
C21 C4 N1 109.4(3) . . ?
C22 C6 H6 122.9 . . ?
C22 C6 C13 114.2(4) . . ?
C13 C6 H6 122.9 . . ?
O1 C8 C12 124.7(3) . . ?
O1 C8 C18 114.5(3) . . ?
C12 C8 C18 120.7(3) . . ?
C1 C10 H10 117.6 . . ?
C20 C10 C1 124.8(3) . . ?
C20 C10 H10 117.6 . . ?
C8 C12 B1 116.9(3) . . ?
C5 C12 C8 116.6(3) . . ?
C5 C12 B1 126.4(3) . . ?
O2 C14 C1 124.4(3) . . ?
O2 C14 C19 114.4(3) . . ?
C19 C14 C1 121.2(3) . . ?
O1 C16 C26 116.3(3) . . ?
O1 C16 C34 119.8(3) . . ?
C26 C16 C34 123.9(3) . . ?
C8 C18 H18 120.1 . . ?
C38 C18 C8 119.8(3) . . ?
C38 C18 H18 120.1 . . ?
C10 C20 C3 116.1(3) . . ?
C10 C20 C25 123.0(3) . . ?
C3 C20 C25 120.7(3) . . ?
C6 C22 N1 124.9(3) . . ?
C6 C22 C28 125.2(3) . . ?
C28 C22 N1 110.0(3) . . ?
C38 C24 C11 122.7(3) . . ?
C5 C24 C38 116.1(3) . . ?
C5 C24 C11 121.2(3) . . ?
C16 C26 H26 121.1 . . ?
C16 C26 C30 117.9(3) . . ?
C30 C26 H26 121.1 . . ?
C22 C28 C21 106.7(3) . . ?
C7 C28 C22 118.8(4) . . ?
C7 C28 C21 134.6(4) . . ?
C26 C30 N1 119.4(3) . . ?
C26 C30 C32 120.9(3) . . ?
C32 C30 N1 119.8(3) . . ?
C30 C32 H32 120.5 . . ?
C23 C32 C30 118.9(3) . . ?
C23 C32 H32 120.5 . . ?
C16 C34 C23 115.1(3) . . ?
C16 C34 B1 122.6(3) . . ?
C23 C34 B1 122.2(3) . . ?
C4 N36 C27 115.4(4) . . ?
C18 C38 C24 122.7(3) . . ?
C18 C38 H38 118.7 . . ?
C24 C38 H38 118.7 . . ?
C14 C19 H19 120.1 . . ?
C3 C19 C14 119.9(3) . . ?
C3 C19 H19 120.1 . . ?
C12 C5 H5 117.9 . . ?
C24 C5 C12 124.1(3) . . ?
C24 C5 H5 117.9 . . ?
C4 C21 C28 106.7(3) . . ?
C31 C21 C4 118.9(4) . . ?
C31 C21 C28 134.3(4) . . ?
C24 C11 C2 111.7(3) . . ?
C17 C11 C24 111.2(3) . . ?
C17 C11 C2 106.2(4) . . ?
C35 C11 C24 109.1(3) . . ?
C35 C11 C2 108.2(4) . . ?
C35 C11 C17 110.4(4) . . ?
O2 C23 C34 119.8(3) . . ?
C32 C23 O2 116.9(3) . . ?
C32 C23 C34 123.3(3) . . ?
C20 C3 H3 118.9 . . ?
C19 C3 C20 122.2(3) . . ?
C19 C3 H3 118.9 . . ?
C20 C25 C37 111.0(3) . . ?
C33 C25 C20 112.5(3) . . ?
C33 C25 C37 108.6(4) . . ?
C9 C25 C20 107.9(3) . . ?
C9 C25 C33 110.0(5) . . ?
C9 C25 C37 106.7(5) . . ?
C6 C13 H13 118.2 . . ?
C6 C13 C29 123.6(4) . . ?
C29 C13 H13 118.2 . . ?
N36 C27 H27 118.2 . . ?
N36 C27 C15 123.6(4) . . ?
C15 C27 H27 118.2 . . ?
C28 C7 H7 121.3 . . ?
C28 C7 C29 117.5(4) . . ?
C29 C7 H7 121.3 . . ?
C13 C29 C7 120.8(4) . . ?
C13 C29 H29 119.6 . . ?
C7 C29 H29 119.6 . . ?
C27 C15 H15 120.2 . . ?
C31 C15 C27 119.6(4) . . ?
C31 C15 H15 120.2 . . ?
C21 C31 H31 120.7 . . ?
C15 C31 C21 118.6(4) . . ?
C15 C31 H31 120.7 . . ?
C12 B1 C1 131.7(3) . . ?
C34 B1 C1 114.3(3) . . ?
C34 B1 C12 113.9(3) . . ?
C11 C2 H2A 109.5 . . ?
C11 C2 H2B 109.5 . . ?
C11 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C35 H35A 109.5 . . ?
C11 C35 H35B 109.5 . . ?
C11 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C9 H9A 109.5 . . ?
C25 C9 H9B 109.5 . . ?
C25 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C37 H37A 109.5 . . ?
C25 C37 H37B 109.5 . . ?
C25 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
O1 C8 C12 C5 -177.1(3) . . . . ?
O1 C8 C12 B1 2.1(5) . . . . ?
O1 C8 C18 C38 177.6(3) . . . . ?
O1 C16 C26 C30 -177.9(3) . . . . ?
O1 C16 C34 C23 -179.8(3) . . . . ?
O1 C16 C34 B1 2.4(5) . . . . ?
O2 C14 C19 C3 -178.3(3) . . . . ?
N1 C4 N36 C27 -177.5(3) . . . . ?
N1 C4 C21 C28 -0.4(4) . . . . ?
N1 C4 C21 C31 178.1(3) . . . . ?
N1 C22 C28 C21 -1.9(4) . . . . ?
N1 C22 C28 C7 178.0(3) . . . . ?
N1 C30 C32 C23 -179.5(3) . . . . ?
C1 C10 C20 C3 2.1(5) . . . . ?
C1 C10 C20 C25 -174.3(3) . . . . ?
C1 C14 C19 C3 0.8(6) . . . . ?
C4 N1 C22 C6 -179.5(3) . . . . ?
C4 N1 C22 C28 1.7(4) . . . . ?
C4 N1 C30 C26 -53.2(5) . . . . ?
C4 N1 C30 C32 126.7(4) . . . . ?
C4 N36 C27 C15 -0.5(6) . . . . ?
C4 C21 C31 C15 -0.3(5) . . . . ?
C6 C22 C28 C21 179.3(3) . . . . ?
C6 C22 C28 C7 -0.8(5) . . . . ?
C6 C13 C29 C7 -1.3(7) . . . . ?
C8 O1 C16 C26 173.0(3) . . . . ?
C8 O1 C16 C34 -6.8(4) . . . . ?
C8 C12 C5 C24 -0.7(5) . . . . ?
C8 C12 B1 C1 177.8(3) . . . . ?
C8 C12 B1 C34 -5.8(4) . . . . ?
C8 C18 C38 C24 -0.2(5) . . . . ?
C10 C1 C14 O2 179.3(3) . . . . ?
C10 C1 C14 C19 0.3(5) . . . . ?
C10 C1 B1 C12 -4.6(6) . . . . ?
C10 C1 B1 C34 179.0(3) . . . . ?
C10 C20 C3 C19 -0.9(5) . . . . ?
C10 C20 C25 C33 -21.1(6) . . . . ?
C10 C20 C25 C9 100.4(5) . . . . ?
C10 C20 C25 C37 -143.1(4) . . . . ?
C12 C8 C18 C38 -1.3(5) . . . . ?
C14 O2 C23 C32 -177.1(3) . . . . ?
C14 O2 C23 C34 2.2(5) . . . . ?
C14 C1 C10 C20 -1.8(5) . . . . ?
C14 C1 B1 C12 175.6(3) . . . . ?
C14 C1 B1 C34 -0.8(5) . . . . ?
C14 C19 C3 C20 -0.5(6) . . . . ?
C16 O1 C8 C12 4.5(5) . . . . ?
C16 O1 C8 C18 -174.3(3) . . . . ?
C16 C26 C30 N1 177.6(3) . . . . ?
C16 C26 C30 C32 -2.2(5) . . . . ?
C16 C34 C23 O2 178.3(3) . . . . ?
C16 C34 C23 C32 -2.5(5) . . . . ?
C16 C34 B1 C1 -179.2(3) . . . . ?
C16 C34 B1 C12 3.8(5) . . . . ?
C18 C8 C12 C5 1.7(5) . . . . ?
C18 C8 C12 B1 -179.1(3) . . . . ?
C22 N1 C4 N36 177.5(3) . . . . ?
C22 N1 C4 C21 -0.8(4) . . . . ?
C22 N1 C30 C26 128.4(4) . . . . ?
C22 N1 C30 C32 -51.8(5) . . . . ?
C22 C6 C13 C29 1.1(6) . . . . ?
C22 C28 C21 C4 1.4(4) . . . . ?
C22 C28 C21 C31 -176.8(4) . . . . ?
C22 C28 C7 C29 0.6(6) . . . . ?
C26 C16 C34 C23 0.5(5) . . . . ?
C26 C16 C34 B1 -177.3(3) . . . . ?
C26 C30 C32 C23 0.3(5) . . . . ?
C28 C21 C31 C15 177.7(4) . . . . ?
C28 C7 C29 C13 0.4(7) . . . . ?
C30 N1 C4 N36 -1.2(6) . . . . ?
C30 N1 C4 C21 -179.5(3) . . . . ?
C30 N1 C22 C6 -0.8(6) . . . . ?
C30 N1 C22 C28 -179.6(3) . . . . ?
C30 C32 C23 O2 -178.6(3) . . . . ?
C30 C32 C23 C34 2.2(5) . . . . ?
C34 C16 C26 C30 1.8(5) . . . . ?
N36 C4 C21 C28 -178.7(3) . . . . ?
N36 C4 C21 C31 -0.2(5) . . . . ?
N36 C27 C15 C31 0.0(6) . . . . ?
C38 C24 C5 C12 -0.8(5) . . . . ?
C38 C24 C11 C2 -157.4(4) . . . . ?
C38 C24 C11 C17 -38.9(5) . . . . ?
C38 C24 C11 C35 83.0(5) . . . . ?
C5 C12 B1 C1 -3.1(6) . . . . ?
C5 C12 B1 C34 173.3(3) . . . . ?
C5 C24 C38 C18 1.2(5) . . . . ?
C5 C24 C11 C2 25.1(5) . . . . ?
C5 C24 C11 C17 143.6(4) . . . . ?
C5 C24 C11 C35 -94.4(5) . . . . ?
C21 C4 N36 C27 0.6(5) . . . . ?
C21 C28 C7 C29 -179.5(4) . . . . ?
C11 C24 C38 C18 -176.3(3) . . . . ?
C11 C24 C5 C12 176.9(3) . . . . ?
C23 O2 C14 C1 0.3(5) . . . . ?
C23 O2 C14 C19 179.3(3) . . . . ?
C23 C34 B1 C1 3.2(5) . . . . ?
C23 C34 B1 C12 -173.9(3) . . . . ?
C3 C20 C25 C33 162.6(5) . . . . ?
C3 C20 C25 C9 -75.8(5) . . . . ?
C3 C20 C25 C37 40.7(5) . . . . ?
C25 C20 C3 C19 175.6(3) . . . . ?
C13 C6 C22 N1 -178.7(4) . . . . ?
C13 C6 C22 C28 -0.1(5) . . . . ?
C27 C15 C31 C21 0.3(6) . . . . ?
C7 C28 C21 C4 -178.5(4) . . . . ?
C7 C28 C21 C31 3.3(7) . . . . ?
B1 C1 C10 C20 178.3(3) . . . . ?
B1 C1 C14 O2 -0.9(5) . . . . ?
B1 C1 C14 C19 -179.8(3) . . . . ?
B1 C12 C5 C24 -179.8(3) . . . . ?
B1 C34 C23 O2 -4.0(5) . . . . ?
B1 C34 C23 C32 175.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
