# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_bn3_0m
_database_code_depnum_ccdc_archive 'CCDC 2485480'
loop_
_audit_author_name
_audit_author_address
'Hengxuan Qi'
;Zhejiang Provincial Engineering Research Center of Energy Optoelectronic Materials and Devices Ningb
China
;
_audit_update_record             
;
2025-09-05 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2025-08-20
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 B N3'
_chemical_formula_sum            'C42 H26 B N3'
_chemical_formula_weight         583.47
_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'

_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                   9.6464(3)
_cell_length_b                   13.1116(4)
_cell_length_c                   13.2323(5)
_cell_angle_alpha                60.773(2)
_cell_angle_beta                 76.190(2)
_cell_angle_gamma                83.758(2)
_cell_volume                     1418.27(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2697
_cell_measurement_temperature    170
_cell_measurement_theta_max      63.65
_cell_measurement_theta_min      3.86
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1332 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.8187.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_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            9432
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        63.720
_diffrn_reflns_theta_max         63.720
_diffrn_reflns_theta_min         3.863
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                3632
_reflns_number_total             4533
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         4533
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+1.6034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C15-H15 = C9-H9 = C23-H23 = C17-H17
 0.9 with sigma of 0.02
 H15-H9
 2.1 with sigma of 0.02
 H17-H23
 2.1 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C38(H38), C3(H3), C42(H42), C12(H12), C32(H32), C41(H41),
 C39(H39), C26(H26), C29(H29), C10(H10), C36(H36), C16(H16), C40(H40), C27(H27),
  C35(H35), C24(H24), C25(H25), C28(H28), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_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
N2 N 0.3732(2) 0.83651(19) 0.6287(2) 0.0254(5) Uani 1 1 d . . . . .
N3 N 0.1042(2) 1.0925(2) 0.3280(2) 0.0265(5) Uani 1 1 d . . . . .
N1 N 0.5093(2) 0.4417(2) 0.7470(2) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.3641(3) 0.7431(2) 0.6080(2) 0.0251(6) Uani 1 1 d . . . . .
C4 C 0.3639(3) 0.5406(2) 0.5973(2) 0.0284(6) Uani 1 1 d . . . . .
H4 H 0.362380 0.470690 0.592729 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4478(3) 0.7967(2) 0.7218(2) 0.0267(6) Uani 1 1 d . . . . .
C7 C 0.4854(3) 0.6792(2) 0.7572(2) 0.0265(6) Uani 1 1 d . . . . .
C37 C 0.6603(3) 0.4507(2) 0.7271(3) 0.0269(6) Uani 1 1 d . . . . .
C14 C 0.3163(3) 0.9470(2) 0.5627(2) 0.0261(6) Uani 1 1 d . . . . .
C13 C 0.2387(3) 0.9619(2) 0.4769(2) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.2933(3) 0.7456(2) 0.5258(2) 0.0253(6) Uani 1 1 d . . . . .
C18 C 0.1800(3) 1.0741(2) 0.4143(2) 0.0249(6) Uani 1 1 d . . . . .
C5 C 0.4342(3) 0.5419(2) 0.6775(2) 0.0265(6) Uani 1 1 d . . . . .
C6 C 0.4323(3) 0.6453(2) 0.6842(2) 0.0265(6) Uani 1 1 d . . . . .
C11 C 0.5897(3) 0.6731(3) 0.9063(3) 0.0351(7) Uani 1 1 d . . . . .
H11 H 0.638736 0.631835 0.969247 0.042 Uiso 1 1 calc R U . . .
C20 C -0.0056(3) 1.0424(2) 0.2230(3) 0.0295(6) Uani 1 1 d . . . . .
C17 C 0.1950(3) 1.1641(3) 0.4383(3) 0.0332(7) Uani 1 1 d D . . . .
C19 C 0.0808(3) 1.0021(2) 0.3065(2) 0.0263(6) Uani 1 1 d . . . . .
C38 C 0.7322(3) 0.3828(3) 0.8168(3) 0.0303(7) Uani 1 1 d . . . . .
H38 H 0.680762 0.328234 0.892568 0.036 Uiso 1 1 calc R U . . .
C22 C 0.0344(3) 1.1933(2) 0.2542(2) 0.0287(6) Uani 1 1 d . . . . .
C3 C 0.2968(3) 0.6378(2) 0.5250(3) 0.0294(6) Uani 1 1 d . . . . .
H3 H 0.250522 0.632420 0.471881 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4429(3) 0.3299(2) 0.8036(2) 0.0272(6) Uani 1 1 d . . . . .
C21 C -0.0368(3) 1.1630(3) 0.1913(3) 0.0314(7) Uani 1 1 d . . . . .
C30 C 0.1332(3) 0.8884(2) 0.3600(2) 0.0278(6) Uani 1 1 d . . . . .
C42 C 0.7370(3) 0.5312(2) 0.6168(3) 0.0302(6) Uani 1 1 d . . . . .
H42 H 0.688846 0.578739 0.554463 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5560(3) 0.6174(3) 0.8497(3) 0.0308(7) Uani 1 1 d . . . . .
H12 H 0.580760 0.537947 0.873688 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3002(3) 0.3155(3) 0.8632(3) 0.0323(7) Uani 1 1 d . . . . .
H32 H 0.246845 0.381231 0.862044 0.039 Uiso 1 1 calc R U . . .
C41 C 0.8836(3) 0.5418(3) 0.5980(3) 0.0363(7) Uani 1 1 d . . . . .
H41 H 0.935174 0.597355 0.522882 0.044 Uiso 1 1 calc R U . . .
C39 C 0.8783(3) 0.3937(3) 0.7968(3) 0.0348(7) Uani 1 1 d . . . . .
H39 H 0.926764 0.346573 0.859076 0.042 Uiso 1 1 calc R U . . .
C26 C -0.1175(3) 1.2444(3) 0.1132(3) 0.0362(7) Uani 1 1 d . . . . .
H26 H -0.166167 1.222479 0.072056 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0919(3) 0.8153(3) 0.3211(3) 0.0335(7) Uani 1 1 d . . . . .
H29 H 0.124314 0.736865 0.352732 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5526(4) 0.7886(3) 0.8721(3) 0.0398(8) Uani 1 1 d . . . . .
H10 H 0.577034 0.825587 0.911938 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4805(3) 0.8514(3) 0.7810(3) 0.0345(7) Uani 1 1 d D . . . .
C36 C 0.5175(3) 0.2331(3) 0.8039(3) 0.0340(7) Uani 1 1 d . . . . .
H36 H 0.613599 0.241828 0.761101 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3362(4) 1.0405(3) 0.5797(3) 0.0362(7) Uani 1 1 d D . . . .
C23 C 0.0290(4) 1.3082(3) 0.2340(3) 0.0378(7) Uani 1 1 d D . . . .
C16 C 0.2745(4) 1.1460(3) 0.5187(3) 0.0380(8) Uani 1 1 d . . . . .
H16 H 0.287183 1.208541 0.532658 0.046 Uiso 1 1 calc R U . . .
C40 C 0.9551(3) 0.4730(3) 0.6867(3) 0.0372(7) Uani 1 1 d . . . . .
H40 H 1.055782 0.479543 0.672783 0.045 Uiso 1 1 calc R U . . .
C27 C -0.0427(4) 0.9666(3) 0.1892(3) 0.0393(8) Uani 1 1 d . . . . .
H27 H -0.100969 0.991851 0.132639 0.047 Uiso 1 1 calc R U . . .
C35 C 0.4526(4) 0.1233(3) 0.8665(3) 0.0431(8) Uani 1 1 d . . . . .
H35 H 0.505148 0.057363 0.867316 0.052 Uiso 1 1 calc R U . . .
C24 C -0.0514(4) 1.3875(3) 0.1553(3) 0.0441(8) Uani 1 1 d . . . . .
H24 H -0.055543 1.465971 0.141237 0.053 Uiso 1 1 calc R U . . .
C25 C -0.1260(3) 1.3571(3) 0.0963(3) 0.0391(8) Uani 1 1 d . . . . .
H25 H -0.182356 1.413363 0.044767 0.047 Uiso 1 1 calc R U . . .
B017 B 0.2222(3) 0.8608(3) 0.4528(3) 0.0262(7) Uani 1 1 d . . . . .
C28 C 0.0065(4) 0.8528(3) 0.2392(3) 0.0396(8) Uani 1 1 d . . . . .
H28 H -0.018765 0.799759 0.216916 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2358(4) 0.2064(3) 0.9241(3) 0.0418(8) Uani 1 1 d . . . . .
H33 H 0.138339 0.197963 0.963835 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3118(4) 0.1096(3) 0.9276(3) 0.0460(9) Uani 1 1 d . . . . .
H34 H 0.267943 0.034377 0.971514 0.055 Uiso 1 1 calc R U . . .
H17 H 0.152(3) 1.2329(19) 0.408(2) 0.037(9) Uiso 1 1 d D . . . .
H9 H 0.451(4) 0.9223(19) 0.774(3) 0.055(11) Uiso 1 1 d D . . . .
H15 H 0.401(3) 1.042(3) 0.617(3) 0.057(11) Uiso 1 1 d D . . . .
H23 H 0.076(4) 1.345(2) 0.259(3) 0.069(13) Uiso 1 1 d 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
N2 C1 1.395(3) . ?
N2 C8 1.421(4) . ?
N2 C14 1.408(4) . ?
N3 C18 1.409(4) . ?
N3 C19 1.399(4) . ?
N3 C22 1.419(4) . ?
N1 C37 1.424(4) . ?
N1 C5 1.424(4) . ?
N1 C31 1.423(4) . ?
C1 C2 1.402(4) . ?
C1 C6 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(4) . ?
C4 C3 1.372(4) . ?
C8 C7 1.406(4) . ?
C8 C9 1.394(4) . ?
C7 C6 1.449(4) . ?
C7 C12 1.390(4) . ?
C37 C38 1.381(4) . ?
C37 C42 1.394(4) . ?
C14 C13 1.431(4) . ?
C14 C15 1.389(4) . ?
C13 C18 1.422(4) . ?
C13 B017 1.539(4) . ?
C2 C3 1.415(4) . ?
C2 B017 1.534(4) . ?
C18 C17 1.393(4) . ?
C5 C6 1.399(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C11 C10 1.385(4) . ?
C20 C19 1.403(4) . ?
C20 C21 1.441(4) . ?
C20 C27 1.381(4) . ?
C17 C16 1.371(4) . ?
C17 H17 0.891(17) . ?
C19 C30 1.398(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(4) . ?
C22 C21 1.407(4) . ?
C22 C23 1.393(4) . ?
C3 H3 0.9500 . ?
C31 C32 1.395(4) . ?
C31 C36 1.388(4) . ?
C21 C26 1.393(4) . ?
C30 C29 1.416(4) . ?
C30 B017 1.542(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.386(4) . ?
C12 H12 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.372(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.379(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(4) . ?
C9 H9 0.909(18) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(4) . ?
C15 C16 1.370(4) . ?
C15 H15 0.886(18) . ?
C23 C24 1.385(5) . ?
C23 H23 0.903(19) . ?
C16 H16 0.9500 . ?
C40 H40 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C28 H28 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.381(5) . ?
C34 H34 0.9500 . ?

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
C1 N2 C8 107.4(2) . . ?
C1 N2 C14 122.1(2) . . ?
C14 N2 C8 130.5(2) . . ?
C18 N3 C22 130.7(2) . . ?
C19 N3 C18 121.6(2) . . ?
C19 N3 C22 107.6(2) . . ?
C5 N1 C37 118.1(2) . . ?
C31 N1 C37 119.9(2) . . ?
C31 N1 C5 118.8(2) . . ?
N2 C1 C2 125.0(2) . . ?
N2 C1 C6 109.9(2) . . ?
C6 C1 C2 125.0(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.7(3) . . ?
C7 C8 N2 108.7(2) . . ?
C9 C8 N2 131.5(3) . . ?
C9 C8 C7 119.7(3) . . ?
C8 C7 C6 107.1(2) . . ?
C12 C7 C8 120.7(3) . . ?
C12 C7 C6 132.1(3) . . ?
C38 C37 N1 121.0(3) . . ?
C38 C37 C42 119.1(3) . . ?
C42 C37 N1 119.9(3) . . ?
N2 C14 C13 118.9(2) . . ?
C15 C14 N2 120.7(3) . . ?
C15 C14 C13 120.4(3) . . ?
C14 C13 B017 121.0(3) . . ?
C18 C13 C14 117.1(2) . . ?
C18 C13 B017 121.9(3) . . ?
C1 C2 C3 113.5(2) . . ?
C1 C2 B017 116.9(2) . . ?
C3 C2 B017 129.6(3) . . ?
N3 C18 C13 118.8(2) . . ?
C17 C18 N3 120.3(2) . . ?
C17 C18 C13 121.0(3) . . ?
C4 C5 N1 120.5(2) . . ?
C4 C5 C6 118.0(3) . . ?
C6 C5 N1 121.4(2) . . ?
C1 C6 C7 106.9(2) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 134.5(3) . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C19 C20 C21 107.0(3) . . ?
C27 C20 C19 119.1(3) . . ?
C27 C20 C21 133.9(3) . . ?
C18 C17 H17 124(2) . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 H17 116(2) . . ?
N3 C19 C20 109.4(2) . . ?
C30 C19 N3 125.9(3) . . ?
C30 C19 C20 124.6(3) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C21 C22 N3 108.3(2) . . ?
C23 C22 N3 132.5(3) . . ?
C23 C22 C21 119.2(3) . . ?
C4 C3 C2 123.1(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C32 C31 N1 119.6(3) . . ?
C36 C31 N1 121.8(3) . . ?
C36 C31 C32 118.6(3) . . ?
C22 C21 C20 107.5(2) . . ?
C26 C21 C20 131.2(3) . . ?
C26 C21 C22 121.3(3) . . ?
C19 C30 C29 113.5(3) . . ?
C19 C30 B017 116.4(2) . . ?
C29 C30 B017 130.1(3) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C30 C29 H29 118.5 . . ?
C28 C29 C30 123.0(3) . . ?
C28 C29 H29 118.5 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C8 C9 H9 128(2) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 112.5(19) . . ?
C31 C36 H36 119.7 . . ?
C31 C36 C35 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C14 C15 H15 124(2) . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 115(2) . . ?
C22 C23 H23 131(2) . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 H23 110.5(19) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 H16 118.9 . . ?
C41 C40 C39 119.1(3) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C20 C27 H27 120.6 . . ?
C20 C27 C28 118.7(3) . . ?
C28 C27 H27 120.6 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.8(3) . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C13 B017 C30 115.4(3) . . ?
C2 B017 C13 116.0(3) . . ?
C2 B017 C30 128.6(3) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C35 C34 H34 120.4 . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 H34 120.4 . . ?

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
N2 C1 C2 C3 -178.3(2) . . . . ?
N2 C1 C2 B017 0.6(4) . . . . ?
N2 C1 C6 C7 0.7(3) . . . . ?
N2 C1 C6 C5 179.7(2) . . . . ?
N2 C8 C7 C6 -0.2(3) . . . . ?
N2 C8 C7 C12 -178.1(2) . . . . ?
N2 C8 C9 C10 178.2(3) . . . . ?
N2 C14 C13 C18 178.5(2) . . . . ?
N2 C14 C13 B017 -2.5(4) . . . . ?
N2 C14 C15 C16 -177.0(3) . . . . ?
N3 C18 C17 C16 -177.1(3) . . . . ?
N3 C19 C30 C29 179.9(3) . . . . ?
N3 C19 C30 B017 1.3(4) . . . . ?
N3 C22 C21 C20 -2.4(3) . . . . ?
N3 C22 C21 C26 178.7(3) . . . . ?
N3 C22 C23 C24 -179.6(3) . . . . ?
N1 C37 C38 C39 -178.9(3) . . . . ?
N1 C37 C42 C41 178.6(2) . . . . ?
N1 C5 C6 C1 176.0(2) . . . . ?
N1 C5 C6 C7 -5.3(5) . . . . ?
N1 C31 C32 C33 -176.5(3) . . . . ?
N1 C31 C36 C35 175.7(3) . . . . ?
C1 N2 C8 C7 0.6(3) . . . . ?
C1 N2 C8 C9 -176.5(3) . . . . ?
C1 N2 C14 C13 4.1(4) . . . . ?
C1 N2 C14 C15 -175.4(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 B017 C13 0.9(4) . . . . ?
C1 C2 B017 C30 -177.6(3) . . . . ?
C4 C5 C6 C1 -1.9(4) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C8 N2 C1 C2 177.4(3) . . . . ?
C8 N2 C1 C6 -0.8(3) . . . . ?
C8 N2 C14 C13 -176.7(3) . . . . ?
C8 N2 C14 C15 3.8(4) . . . . ?
C8 C7 C6 C1 -0.3(3) . . . . ?
C8 C7 C6 C5 -179.1(3) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C37 N1 C5 C4 114.7(3) . . . . ?
C37 N1 C5 C6 -63.2(3) . . . . ?
C37 N1 C31 C32 155.5(3) . . . . ?
C37 N1 C31 C36 -22.7(4) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C37 C42 C41 C40 0.6(4) . . . . ?
C14 N2 C1 C2 -3.2(4) . . . . ?
C14 N2 C1 C6 178.5(2) . . . . ?
C14 N2 C8 C7 -178.7(3) . . . . ?
C14 N2 C8 C9 4.2(5) . . . . ?
C14 C13 C18 N3 179.2(2) . . . . ?
C14 C13 C18 C17 -1.6(4) . . . . ?
C14 C13 B017 C2 0.0(4) . . . . ?
C14 C13 B017 C30 178.8(2) . . . . ?
C14 C15 C16 C17 -1.4(5) . . . . ?
C13 C14 C15 C16 3.6(5) . . . . ?
C13 C18 C17 C16 3.7(4) . . . . ?
C2 C1 C6 C7 -177.5(3) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
C18 N3 C19 C20 175.8(2) . . . . ?
C18 N3 C19 C30 -3.6(4) . . . . ?
C18 N3 C22 C21 -174.6(3) . . . . ?
C18 N3 C22 C23 7.3(5) . . . . ?
C18 C13 B017 C2 179.0(2) . . . . ?
C18 C13 B017 C30 -2.2(4) . . . . ?
C18 C17 C16 C15 -2.2(5) . . . . ?
C5 N1 C37 C38 152.1(3) . . . . ?
C5 N1 C37 C42 -26.2(4) . . . . ?
C5 N1 C31 C32 -45.0(4) . . . . ?
C5 N1 C31 C36 136.8(3) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C1 C2 B017 178.5(3) . . . . ?
C6 C7 C12 C11 -177.7(3) . . . . ?
C11 C10 C9 C8 -1.3(5) . . . . ?
C20 C19 C30 C29 0.6(4) . . . . ?
C20 C19 C30 B017 -178.0(3) . . . . ?
C20 C21 C26 C25 -177.8(3) . . . . ?
C20 C27 C28 C29 -0.3(5) . . . . ?
C19 N3 C18 C13 2.7(4) . . . . ?
C19 N3 C18 C17 -176.5(3) . . . . ?
C19 N3 C22 C21 2.4(3) . . . . ?
C19 N3 C22 C23 -175.7(3) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C19 C20 C21 C26 -179.8(3) . . . . ?
C19 C20 C27 C28 0.1(5) . . . . ?
C19 C30 C29 C28 -0.8(4) . . . . ?
C19 C30 B017 C13 1.5(4) . . . . ?
C19 C30 B017 C2 -180.0(3) . . . . ?
C38 C37 C42 C41 0.3(4) . . . . ?
C38 C39 C40 C41 1.0(4) . . . . ?
C22 N3 C18 C13 179.3(3) . . . . ?
C22 N3 C18 C17 0.1(4) . . . . ?
C22 N3 C19 C20 -1.6(3) . . . . ?
C22 N3 C19 C30 179.0(3) . . . . ?
C22 C21 C26 C25 0.9(4) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C3 C4 C5 N1 -176.7(3) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C3 C2 B017 C13 179.6(3) . . . . ?
C3 C2 B017 C30 1.0(5) . . . . ?
C31 N1 C37 C38 -48.3(4) . . . . ?
C31 N1 C37 C42 133.5(3) . . . . ?
C31 N1 C5 C4 -45.2(4) . . . . ?
C31 N1 C5 C6 136.9(3) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C31 C36 C35 C34 1.1(5) . . . . ?
C21 C20 C19 N3 0.1(3) . . . . ?
C21 C20 C19 C30 179.5(3) . . . . ?
C21 C20 C27 C28 -179.6(3) . . . . ?
C21 C22 C23 C24 2.4(5) . . . . ?
C21 C26 C25 C24 1.5(5) . . . . ?
C30 C29 C28 C27 0.7(5) . . . . ?
C42 C37 C38 C39 -0.7(4) . . . . ?
C42 C41 C40 C39 -1.3(4) . . . . ?
C12 C7 C6 C1 177.3(3) . . . . ?
C12 C7 C6 C5 -1.5(5) . . . . ?
C12 C11 C10 C9 0.3(5) . . . . ?
C32 C31 C36 C35 -2.5(4) . . . . ?
C32 C33 C34 C35 -1.9(5) . . . . ?
C29 C30 B017 C13 -176.8(3) . . . . ?
C29 C30 B017 C2 1.8(5) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C9 C8 C7 C6 177.3(3) . . . . ?
C9 C8 C7 C12 -0.6(4) . . . . ?
C36 C31 C32 C33 1.7(4) . . . . ?
C36 C35 C34 C33 1.1(5) . . . . ?
C15 C14 C13 C18 -2.1(4) . . . . ?
C15 C14 C13 B017 177.0(3) . . . . ?
C23 C22 C21 C20 176.1(3) . . . . ?
C23 C22 C21 C26 -2.9(4) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C27 C20 C19 N3 -179.7(3) . . . . ?
C27 C20 C19 C30 -0.3(4) . . . . ?
C27 C20 C21 C22 -178.9(3) . . . . ?
C27 C20 C21 C26 0.0(6) . . . . ?
B017 C13 C18 N3 0.2(4) . . . . ?
B017 C13 C18 C17 179.4(3) . . . . ?
B017 C2 C3 C4 -179.1(3) . . . . ?
B017 C30 C29 C28 177.6(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bn4_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2485482'
loop_
_audit_author_name
_audit_author_address
'Hengxuan Qi'
;Zhejiang Provincial Engineering Research Center of Energy Optoelectronic Materials and Devices Ningb
China
;
_audit_update_record             
;
2025-09-05 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2025-07-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 B N3'
_chemical_formula_sum            'C54 H48 B N3'
_chemical_formula_weight         749.76
_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'

_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                   5.7410(4)
_cell_length_b                   20.0142(14)
_cell_length_c                   34.391(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.849(5)
_cell_angle_gamma                90
_cell_volume                     3949.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4089
_cell_measurement_temperature    130
_cell_measurement_theta_max      64.34
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.752373
_exptl_absorpt_correction_T_min  0.539584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1418 before and 0.0776 after correction.
 
For component 2:
 wR2(int) was 0.1408 before and 0.0773 after correction.
 The Ratio of minimum to maximum transmission is 0.72.

Final HKLF 4 output contains 33144 reflections, Rint = 0.1523
 (13705 with I > 3sig(I), Rint = 0.1227)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.892
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6550
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        63.806
_diffrn_reflns_theta_max         63.806
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                5510
_reflns_number_total             6550
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.082
_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)+(0.0002P)²+19.4553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2139
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.490(2)
 0.510(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C43(H43), C38(H38), C41(H41), C30(H30), C37(H37), C29(H29),
 C46(H46), C32(H32), C36(H36), C33(H33), C34(H34), C40(H40), C39(H39), C22(H22),
  C19(H19), C49(H49), C48(H48), C8(H8), C35(H35), C21(H21)
3.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C24(H24A,H24B,H24C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C57(H57A,
 H57B,H57C), C54(H54A,H54B,H54C)
;
_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
N3 N 0.8492(9) 0.7987(2) 0.20277(14) 0.0173(11) Uani 1 1 d . . . . .
N16 N 0.3875(9) 0.7810(2) 0.31848(13) 0.0148(10) Uani 1 1 d . . . . .
N12 N -0.2505(9) 0.6266(2) 0.33676(14) 0.0176(11) Uani 1 1 d . . . . .
C14 C 0.0853(11) 0.7087(3) 0.33040(16) 0.0147(12) Uani 1 1 d . . . . .
C44 C 0.8227(11) 0.7326(3) 0.14830(16) 0.0155(12) Uani 1 1 d . . . . .
C15 C 0.2541(10) 0.7283(3) 0.30309(16) 0.0143(12) Uani 1 1 d . . . . .
C18 C 0.1104(11) 0.7546(3) 0.36334(16) 0.0143(12) Uani 1 1 d . . . . .
C23 C -0.0962(11) 0.8290(3) 0.45976(17) 0.0195(13) Uani 1 1 d . . . . .
C28 C 0.7290(11) 0.8533(3) 0.31850(17) 0.0161(12) Uani 1 1 d . . . . .
H28 H 0.703453 0.865712 0.344691 0.019 Uiso 1 1 calc R U . . .
C13 C -0.0645(11) 0.6575(3) 0.31815(16) 0.0157(12) Uani 1 1 d . . . . .
C17 C 0.2923(11) 0.7991(3) 0.35443(16) 0.0166(13) Uani 1 1 d . . . . .
C43 C 0.7314(11) 0.6803(3) 0.12622(16) 0.0178(13) Uani 1 1 d . . . . .
H43 H 0.788072 0.672072 0.101024 0.021 Uiso 1 1 calc R U . . .
C42 C 0.5548(11) 0.6394(3) 0.14091(16) 0.0159(12) Uani 1 1 d . . . . .
C45 C 0.9960(11) 0.7831(3) 0.14190(17) 0.0182(13) Uani 1 1 d . . . . .
C7 C 0.2776(11) 0.7018(3) 0.26535(16) 0.0161(12) Uani 1 1 d . . . . .
C2 C 0.8085(11) 0.8174(3) 0.24155(16) 0.0152(12) Uani 1 1 d . . . . .
C38 C -0.6120(12) 0.4966(3) 0.28595(19) 0.0238(14) Uani 1 1 d . . . . .
H38 H -0.740238 0.467271 0.289020 0.029 Uiso 1 1 calc R U . . .
C41 C 0.4722(12) 0.6541(3) 0.17747(17) 0.0204(13) Uani 1 1 d . . . . .
H41 H 0.353497 0.626381 0.187317 0.024 Uiso 1 1 calc R U . . .
C10 C -0.2391(11) 0.5820(3) 0.27551(17) 0.0178(13) Uani 1 1 d . . . . .
C55 C 0.4564(12) 0.5823(3) 0.11562(17) 0.0181(13) Uani 1 1 d . . . . .
C30 C 0.9572(11) 0.8628(3) 0.26080(17) 0.0177(13) Uani 1 1 d . . . . .
H30 H 1.084748 0.881867 0.247830 0.021 Uiso 1 1 calc R U . . .
C37 C -0.5433(12) 0.5383(3) 0.31638(18) 0.0218(13) Uani 1 1 d . . . . .
H37 H -0.621992 0.538045 0.340251 0.026 Uiso 1 1 calc R U . . .
C9 C -0.0552(11) 0.6315(3) 0.27996(16) 0.0164(12) Uani 1 1 d . . . . .
C27 C 0.5797(11) 0.8091(3) 0.29941(16) 0.0151(12) Uani 1 1 d . . . . .
C11 C -0.3559(11) 0.5805(3) 0.31079(17) 0.0179(13) Uani 1 1 d . . . . .
C20 C 0.0301(12) 0.8172(3) 0.42153(16) 0.0187(13) Uani 1 1 d . . . . .
C4 C 0.7346(11) 0.7444(3) 0.18532(16) 0.0169(13) Uani 1 1 d . . . . .
C29 C 0.9160(11) 0.8794(3) 0.29913(17) 0.0187(13) Uani 1 1 d . . . . .
H29 H 1.018784 0.909539 0.312410 0.022 Uiso 1 1 calc R U . . .
C46 C 1.1270(12) 0.7980(3) 0.10960(17) 0.0200(13) Uani 1 1 d . . . . .
H46 H 1.118189 0.769728 0.087407 0.024 Uiso 1 1 calc R U . . .
C32 C -0.0744(11) 0.5861(3) 0.39792(18) 0.0205(13) Uani 1 1 d . . . . .
H32 H 0.060628 0.573423 0.384463 0.025 Uiso 1 1 calc R U . . .
C47 C 1.2704(11) 0.8539(3) 0.10964(17) 0.0194(13) Uani 1 1 d . . . . .
C36 C -0.4613(11) 0.6334(3) 0.39705(18) 0.0204(13) Uani 1 1 d . . . . .
H36 H -0.588591 0.653457 0.383117 0.024 Uiso 1 1 calc R U . . .
C33 C -0.0882(12) 0.5749(3) 0.43751(18) 0.0234(14) Uani 1 1 d . . . . .
H33 H 0.041090 0.556063 0.451559 0.028 Uiso 1 1 calc R U . . .
C31 C -0.2613(11) 0.6163(3) 0.37823(17) 0.0157(12) Uani 1 1 d . . . . .
C1 C 0.6168(11) 0.7881(3) 0.26027(17) 0.0155(12) Uani 1 1 d . . . . .
C34 C -0.2905(13) 0.5909(3) 0.45692(18) 0.0277(16) Uani 1 1 d . . . . .
H34 H -0.301464 0.581198 0.483837 0.033 Uiso 1 1 calc R U . . .
C40 C -0.3102(12) 0.5394(3) 0.24536(17) 0.0213(14) Uani 1 1 d . . . . .
H40 H -0.232208 0.539576 0.221411 0.026 Uiso 1 1 calc R U . . .
C53 C 1.5378(12) 0.8113(3) 0.05782(18) 0.0230(14) Uani 1 1 d . . . . .
H53A H 1.427949 0.774595 0.052662 0.034 Uiso 1 1 calc R U . . .
H53B H 1.655919 0.797031 0.077303 0.034 Uiso 1 1 calc R U . . .
H53C H 1.613837 0.823346 0.033699 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5542(11) 0.7081(3) 0.20105(16) 0.0158(12) Uani 1 1 d . . . . .
C52 C 1.2261(12) 0.8949(3) 0.04143(19) 0.0271(15) Uani 1 1 d . . . . .
H52A H 1.308022 0.912797 0.019148 0.041 Uiso 1 1 calc R U . . .
H52B H 1.126132 0.929603 0.052061 0.041 Uiso 1 1 calc R U . . .
H52C H 1.130212 0.856691 0.032992 0.041 Uiso 1 1 calc R U . . .
C39 C -0.4962(13) 0.4969(3) 0.25085(18) 0.0257(15) Uani 1 1 d . . . . .
H39 H -0.545753 0.467580 0.230502 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3321(12) 0.8554(3) 0.37767(17) 0.0223(14) Uani 1 1 d . . . . .
H22 H 0.446299 0.887554 0.371154 0.027 Uiso 1 1 calc R U . . .
C19 C -0.0171(11) 0.7630(3) 0.39677(16) 0.0159(12) Uani 1 1 d . . . . .
H19 H -0.136062 0.732064 0.402763 0.019 Uiso 1 1 calc R U . . .
C50 C 1.0084(11) 0.8245(3) 0.17571(17) 0.0184(13) Uani 1 1 d . . . . .
C49 C 1.1503(13) 0.8800(3) 0.17605(18) 0.0255(15) Uani 1 1 d . . . . .
H49 H 1.159784 0.908488 0.198146 0.031 Uiso 1 1 calc R U . . .
C48 C 1.2804(13) 0.8938(3) 0.14314(19) 0.0271(16) Uani 1 1 d . . . . .
H48 H 1.379570 0.931766 0.143593 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1119(11) 0.6529(3) 0.25460(17) 0.0189(13) Uani 1 1 d . . . . .
H8 H 0.114550 0.634123 0.229254 0.023 Uiso 1 1 calc R U . . .
C51 C 1.4061(11) 0.8719(3) 0.07313(17) 0.0193(13) Uani 1 1 d . . . . .
C24 C -0.2961(13) 0.7793(3) 0.46465(19) 0.0282(15) Uani 1 1 d . . . . .
H24A H -0.409794 0.784261 0.442966 0.042 Uiso 1 1 calc R U . . .
H24B H -0.372198 0.788133 0.489222 0.042 Uiso 1 1 calc R U . . .
H24C H -0.234237 0.733635 0.464873 0.042 Uiso 1 1 calc R U . . .
C56 C 0.3288(14) 0.6125(3) 0.0801(2) 0.0318(16) Uani 1 1 d . . . . .
H56A H 0.438932 0.638373 0.064898 0.048 Uiso 1 1 calc R U . . .
H56B H 0.203999 0.641950 0.088624 0.048 Uiso 1 1 calc R U . . .
H56C H 0.261668 0.576641 0.063870 0.048 Uiso 1 1 calc R U . . .
C35 C -0.4740(12) 0.6209(3) 0.43694(18) 0.0234(14) Uani 1 1 d . . . . .
H35 H -0.609936 0.633081 0.450298 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1996(11) 0.8634(3) 0.41079(16) 0.0196(13) Uani 1 1 d . . . . .
H21 H 0.225671 0.901690 0.426649 0.024 Uiso 1 1 calc R U . . .
C58 C 0.6535(13) 0.5374(3) 0.1015(2) 0.0316(16) Uani 1 1 d . . . . .
H58A H 0.587443 0.501654 0.085091 0.047 Uiso 1 1 calc R U . . .
H58B H 0.737280 0.517717 0.124016 0.047 Uiso 1 1 calc R U . . .
H58C H 0.761679 0.564086 0.086456 0.047 Uiso 1 1 calc R U . . .
C26 C 0.0786(14) 0.8204(4) 0.49390(18) 0.0393(19) Uani 1 1 d . . . . .
H26A H 0.149094 0.775890 0.492777 0.059 Uiso 1 1 calc R U . . .
H26B H -0.001926 0.825400 0.518426 0.059 Uiso 1 1 calc R U . . .
H26C H 0.200610 0.854465 0.492363 0.059 Uiso 1 1 calc R U . . .
C25 C -0.1978(13) 0.8999(3) 0.4610(2) 0.0318(17) Uani 1 1 d . . . . .
H25A H -0.070784 0.932562 0.460769 0.048 Uiso 1 1 calc R U . . .
H25B H -0.285701 0.905417 0.484711 0.048 Uiso 1 1 calc R U . . .
H25C H -0.301863 0.906891 0.438176 0.048 Uiso 1 1 calc R U . . .
C57 C 0.2847(13) 0.5386(3) 0.13798(19) 0.0303(17) Uani 1 1 d . . . . .
H57A H 0.149412 0.565538 0.144814 0.045 Uiso 1 1 calc R U . . .
H57B H 0.362275 0.521584 0.161762 0.045 Uiso 1 1 calc R U . . .
H57C H 0.233329 0.501062 0.121572 0.045 Uiso 1 1 calc R U . . .
C54 C 1.5822(13) 0.9288(3) 0.08113(19) 0.0280(15) Uani 1 1 d . . . . .
H54A H 1.694327 0.915083 0.101679 0.042 Uiso 1 1 calc R U . . .
H54B H 1.499057 0.968848 0.089451 0.042 Uiso 1 1 calc R U . . .
H54C H 1.665069 0.938685 0.057330 0.042 Uiso 1 1 calc R U . . .
B6 B 0.4732(13) 0.7302(3) 0.24133(18) 0.0162(14) 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
N3 C2 1.412(7) . ?
N3 C4 1.397(8) . ?
N3 C50 1.422(8) . ?
N16 C15 1.397(7) . ?
N16 C17 1.415(8) . ?
N16 C27 1.418(8) . ?
N12 C13 1.406(8) . ?
N12 C11 1.408(8) . ?
N12 C31 1.444(7) . ?
C14 C15 1.426(8) . ?
C14 C18 1.462(8) . ?
C14 C13 1.394(8) . ?
C44 C43 1.385(8) . ?
C44 C45 1.440(8) . ?
C44 C4 1.405(8) . ?
C15 C7 1.413(8) . ?
C18 C17 1.413(8) . ?
C18 C19 1.393(8) . ?
C23 C20 1.540(8) . ?
C23 C24 1.532(9) . ?
C23 C26 1.529(9) . ?
C23 C25 1.535(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(8) . ?
C28 C29 1.384(9) . ?
C13 C9 1.415(8) . ?
C17 C22 1.397(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.410(8) . ?
C42 C41 1.389(8) . ?
C42 C55 1.533(8) . ?
C45 C46 1.394(9) . ?
C45 C50 1.428(8) . ?
C7 C8 1.405(9) . ?
C7 B6 1.525(9) . ?
C2 C30 1.398(8) . ?
C2 C1 1.420(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.386(9) . ?
C38 C39 1.397(10) . ?
C41 H41 0.9500 . ?
C41 C5 1.422(8) . ?
C10 C9 1.452(8) . ?
C10 C11 1.405(9) . ?
C10 C40 1.393(8) . ?
C55 C56 1.530(8) . ?
C55 C58 1.536(9) . ?
C55 C57 1.541(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(8) . ?
C37 H37 0.9500 . ?
C37 C11 1.385(9) . ?
C9 C8 1.385(9) . ?
C27 C1 1.433(8) . ?
C20 C19 1.400(8) . ?
C20 C21 1.400(9) . ?
C4 C5 1.389(9) . ?
C29 H29 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.388(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(9) . ?
C32 C31 1.389(9) . ?
C47 C48 1.402(9) . ?
C47 C51 1.542(8) . ?
C36 H36 0.9500 . ?
C36 C31 1.379(9) . ?
C36 C35 1.399(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(10) . ?
C1 B6 1.553(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.383(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C51 1.533(8) . ?
C5 B6 1.540(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.547(9) . ?
C39 H39 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.399(9) . ?
C19 H19 0.9500 . ?
C50 C49 1.378(9) . ?
C49 H49 0.9500 . ?
C49 C48 1.403(9) . ?
C48 H48 0.9500 . ?
C8 H8 0.9500 . ?
C51 C54 1.542(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C35 H35 0.9500 . ?
C21 H21 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
C2 N3 C50 130.7(5) . . ?
C4 N3 C2 121.5(5) . . ?
C4 N3 C50 107.7(5) . . ?
C15 N16 C17 107.6(5) . . ?
C15 N16 C27 123.3(5) . . ?
C17 N16 C27 129.1(5) . . ?
C13 N12 C11 108.5(5) . . ?
C13 N12 C31 124.7(5) . . ?
C11 N12 C31 120.1(5) . . ?
C15 C14 C18 106.6(5) . . ?
C13 C14 C15 115.4(5) . . ?
C13 C14 C18 137.8(6) . . ?
C43 C44 C45 134.2(5) . . ?
C43 C44 C4 118.9(5) . . ?
C4 C44 C45 106.9(5) . . ?
N16 C15 C14 109.5(5) . . ?
N16 C15 C7 124.4(5) . . ?
C7 C15 C14 126.0(5) . . ?
C17 C18 C14 106.4(5) . . ?
C19 C18 C14 132.4(6) . . ?
C19 C18 C17 120.9(5) . . ?
C24 C23 C20 111.7(5) . . ?
C24 C23 C25 108.1(6) . . ?
C26 C23 C20 108.8(6) . . ?
C26 C23 C24 108.6(5) . . ?
C26 C23 C25 108.9(6) . . ?
C25 C23 C20 110.7(5) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
N12 C13 C9 108.2(5) . . ?
C14 C13 N12 131.0(5) . . ?
C14 C13 C9 120.6(5) . . ?
C18 C17 N16 109.7(5) . . ?
C22 C17 N16 130.2(6) . . ?
C22 C17 C18 119.6(6) . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.4(5) . . ?
C42 C43 H43 119.8 . . ?
C43 C42 C55 119.1(5) . . ?
C41 C42 C43 118.1(5) . . ?
C41 C42 C55 122.8(5) . . ?
C46 C45 C44 131.7(6) . . ?
C46 C45 C50 120.7(6) . . ?
C50 C45 C44 107.4(5) . . ?
C15 C7 B6 116.8(5) . . ?
C8 C7 C15 114.8(5) . . ?
C8 C7 B6 128.3(5) . . ?
N3 C2 C1 118.2(5) . . ?
C30 C2 N3 120.2(5) . . ?
C30 C2 C1 121.6(5) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(6) . . ?
C39 C38 H38 119.4 . . ?
C42 C41 H41 117.9 . . ?
C42 C41 C5 124.1(6) . . ?
C5 C41 H41 117.9 . . ?
C11 C10 C9 106.8(5) . . ?
C40 C10 C9 133.7(6) . . ?
C40 C10 C11 119.5(6) . . ?
C42 C55 C58 110.7(5) . . ?
C42 C55 C57 111.7(5) . . ?
C56 C55 C42 108.5(5) . . ?
C56 C55 C58 108.5(5) . . ?
C56 C55 C57 109.0(6) . . ?
C58 C55 C57 108.4(5) . . ?
C2 C30 H30 120.5 . . ?
C29 C30 C2 119.1(6) . . ?
C29 C30 H30 120.5 . . ?
C38 C37 H37 121.1 . . ?
C11 C37 C38 117.7(6) . . ?
C11 C37 H37 121.1 . . ?
C13 C9 C10 107.4(5) . . ?
C8 C9 C13 121.2(6) . . ?
C8 C9 C10 131.4(5) . . ?
N16 C27 C1 117.3(5) . . ?
C28 C27 N16 120.9(5) . . ?
C28 C27 C1 121.7(6) . . ?
C10 C11 N12 109.1(5) . . ?
C37 C11 N12 129.1(6) . . ?
C37 C11 C10 121.8(6) . . ?
C19 C20 C23 123.4(6) . . ?
C21 C20 C23 118.4(5) . . ?
C21 C20 C19 118.3(5) . . ?
N3 C4 C44 110.0(5) . . ?
C5 C4 N3 125.9(5) . . ?
C5 C4 C44 124.0(5) . . ?
C28 C29 C30 121.7(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(6) . . ?
C47 C46 H46 119.8 . . ?
C33 C32 H32 120.6 . . ?
C33 C32 C31 118.8(6) . . ?
C31 C32 H32 120.6 . . ?
C46 C47 C48 117.9(6) . . ?
C46 C47 C51 120.2(5) . . ?
C48 C47 C51 121.8(5) . . ?
C31 C36 H36 120.4 . . ?
C31 C36 C35 119.1(6) . . ?
C35 C36 H36 120.4 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(6) . . ?
C34 C33 H33 119.7 . . ?
C32 C31 N12 119.1(5) . . ?
C36 C31 N12 119.4(5) . . ?
C36 C31 C32 121.4(5) . . ?
C2 C1 C27 116.4(5) . . ?
C2 C1 B6 121.8(5) . . ?
C27 C1 B6 121.3(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C10 C40 H40 120.5 . . ?
C39 C40 C10 118.9(6) . . ?
C39 C40 H40 120.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C41 C5 B6 128.9(6) . . ?
C4 C5 C41 114.3(5) . . ?
C4 C5 B6 116.8(5) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(6) . . ?
C40 C39 H39 119.6 . . ?
C17 C22 H22 120.9 . . ?
C17 C22 C21 118.3(6) . . ?
C21 C22 H22 120.9 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N3 C50 C45 107.9(5) . . ?
C49 C50 N3 132.8(5) . . ?
C49 C50 C45 119.3(5) . . ?
C50 C49 H49 120.6 . . ?
C50 C49 C48 118.8(6) . . ?
C48 C49 H49 120.6 . . ?
C47 C48 C49 122.9(6) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C47 C51 C52 107.5(5) . . ?
C53 C51 C47 111.2(5) . . ?
C53 C51 C52 108.6(5) . . ?
C53 C51 C54 108.6(5) . . ?
C54 C51 C47 111.9(5) . . ?
C54 C51 C52 109.0(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(6) . . ?
C34 C35 H35 119.9 . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.7(5) . . ?
C22 C21 H21 118.6 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C7 B6 C1 116.1(5) . . ?
C7 B6 C5 129.0(5) . . ?
C5 B6 C1 114.8(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
N3 C2 C30 C29 -178.9(6) . . . . ?
N3 C2 C1 C27 -179.1(5) . . . . ?
N3 C2 C1 B6 8.0(8) . . . . ?
N3 C4 C5 C41 -178.7(6) . . . . ?
N3 C4 C5 B6 0.2(9) . . . . ?
N3 C50 C49 C48 -176.5(7) . . . . ?
N16 C15 C7 C8 -174.6(5) . . . . ?
N16 C15 C7 B6 4.2(8) . . . . ?
N16 C17 C22 C21 175.1(6) . . . . ?
N16 C27 C1 C2 179.3(5) . . . . ?
N16 C27 C1 B6 -7.8(8) . . . . ?
N12 C13 C9 C10 -1.2(6) . . . . ?
N12 C13 C9 C8 180.0(5) . . . . ?
C14 C15 C7 C8 1.7(9) . . . . ?
C14 C15 C7 B6 -179.5(6) . . . . ?
C14 C18 C17 N16 -2.6(7) . . . . ?
C14 C18 C17 C22 169.8(5) . . . . ?
C14 C18 C19 C20 -172.1(6) . . . . ?
C14 C13 C9 C10 -177.0(5) . . . . ?
C14 C13 C9 C8 4.2(9) . . . . ?
C44 C43 C42 C41 1.6(9) . . . . ?
C44 C43 C42 C55 179.6(6) . . . . ?
C44 C45 C46 C47 174.2(6) . . . . ?
C44 C45 C50 N3 1.4(7) . . . . ?
C44 C45 C50 C49 -175.4(6) . . . . ?
C44 C4 C5 C41 3.8(9) . . . . ?
C44 C4 C5 B6 -177.3(6) . . . . ?
C15 N16 C17 C18 4.6(6) . . . . ?
C15 N16 C17 C22 -166.8(6) . . . . ?
C15 N16 C27 C28 -169.2(5) . . . . ?
C15 N16 C27 C1 8.7(8) . . . . ?
C15 C14 C18 C17 -0.3(6) . . . . ?
C15 C14 C18 C19 174.2(6) . . . . ?
C15 C14 C13 N12 -179.0(6) . . . . ?
C15 C14 C13 C9 -4.4(8) . . . . ?
C15 C7 C8 C9 -2.1(8) . . . . ?
C15 C7 B6 C1 -3.3(8) . . . . ?
C15 C7 B6 C5 174.8(6) . . . . ?
C18 C14 C15 N16 3.1(6) . . . . ?
C18 C14 C15 C7 -173.7(5) . . . . ?
C18 C14 C13 N12 -5.9(12) . . . . ?
C18 C14 C13 C9 168.7(7) . . . . ?
C18 C17 C22 C21 4.4(9) . . . . ?
C23 C20 C19 C18 -177.8(6) . . . . ?
C23 C20 C21 C22 176.7(6) . . . . ?
C28 C27 C1 C2 -2.8(8) . . . . ?
C28 C27 C1 B6 170.1(5) . . . . ?
C13 N12 C11 C10 -0.4(7) . . . . ?
C13 N12 C11 C37 179.5(6) . . . . ?
C13 N12 C31 C32 -51.1(8) . . . . ?
C13 N12 C31 C36 132.2(6) . . . . ?
C13 C14 C15 N16 178.3(5) . . . . ?
C13 C14 C15 C7 1.5(9) . . . . ?
C13 C14 C18 C17 -173.8(7) . . . . ?
C13 C14 C18 C19 0.7(12) . . . . ?
C13 C9 C8 C7 -0.7(9) . . . . ?
C17 N16 C15 C14 -4.7(6) . . . . ?
C17 N16 C15 C7 172.1(5) . . . . ?
C17 N16 C27 C28 11.7(9) . . . . ?
C17 N16 C27 C1 -170.4(6) . . . . ?
C17 C18 C19 C20 1.7(9) . . . . ?
C17 C22 C21 C20 0.2(10) . . . . ?
C43 C44 C45 C46 3.0(12) . . . . ?
C43 C44 C45 C50 178.3(7) . . . . ?
C43 C44 C4 N3 179.9(5) . . . . ?
C43 C44 C4 C5 -2.2(9) . . . . ?
C43 C42 C41 C5 0.1(9) . . . . ?
C43 C42 C55 C56 -65.8(7) . . . . ?
C43 C42 C55 C58 53.1(7) . . . . ?
C43 C42 C55 C57 174.0(6) . . . . ?
C42 C41 C5 C4 -2.7(9) . . . . ?
C42 C41 C5 B6 178.6(6) . . . . ?
C45 C44 C43 C42 -178.7(6) . . . . ?
C45 C44 C4 N3 -1.6(7) . . . . ?
C45 C44 C4 C5 176.3(6) . . . . ?
C45 C46 C47 C48 0.7(10) . . . . ?
C45 C46 C47 C51 -177.1(6) . . . . ?
C45 C50 C49 C48 -0.7(10) . . . . ?
C2 N3 C4 C44 -174.2(5) . . . . ?
C2 N3 C4 C5 7.9(9) . . . . ?
C2 N3 C50 C45 173.9(6) . . . . ?
C2 N3 C50 C49 -9.9(11) . . . . ?
C2 C30 C29 C28 -1.3(9) . . . . ?
C2 C1 B6 C7 177.9(5) . . . . ?
C2 C1 B6 C5 -0.4(8) . . . . ?
C38 C37 C11 N12 -179.2(6) . . . . ?
C38 C37 C11 C10 0.7(9) . . . . ?
C41 C42 C55 C56 112.0(7) . . . . ?
C41 C42 C55 C58 -129.0(6) . . . . ?
C41 C42 C55 C57 -8.1(8) . . . . ?
C41 C5 B6 C7 -3.0(11) . . . . ?
C41 C5 B6 C1 175.0(6) . . . . ?
C10 C9 C8 C7 -179.2(6) . . . . ?
C10 C40 C39 C38 0.2(10) . . . . ?
C55 C42 C41 C5 -177.8(6) . . . . ?
C30 C2 C1 C27 2.0(8) . . . . ?
C30 C2 C1 B6 -170.8(5) . . . . ?
C37 C38 C39 C40 -0.5(10) . . . . ?
C9 C10 C11 N12 -0.4(7) . . . . ?
C9 C10 C11 C37 179.7(5) . . . . ?
C9 C10 C40 C39 179.6(7) . . . . ?
C27 N16 C15 C14 176.0(5) . . . . ?
C27 N16 C15 C7 -7.2(9) . . . . ?
C27 N16 C17 C18 -176.2(5) . . . . ?
C27 N16 C17 C22 12.4(10) . . . . ?
C27 C28 C29 C30 0.5(9) . . . . ?
C27 C1 B6 C7 5.4(8) . . . . ?
C27 C1 B6 C5 -172.9(5) . . . . ?
C11 N12 C13 C14 176.1(6) . . . . ?
C11 N12 C13 C9 1.0(6) . . . . ?
C11 N12 C31 C32 96.8(7) . . . . ?
C11 N12 C31 C36 -79.9(7) . . . . ?
C11 C10 C9 C13 1.0(7) . . . . ?
C11 C10 C9 C8 179.6(6) . . . . ?
C11 C10 C40 C39 0.5(9) . . . . ?
C4 N3 C2 C30 167.1(6) . . . . ?
C4 N3 C2 C1 -11.8(8) . . . . ?
C4 N3 C50 C45 -2.3(7) . . . . ?
C4 N3 C50 C49 173.8(7) . . . . ?
C4 C44 C43 C42 -0.7(9) . . . . ?
C4 C44 C45 C46 -175.3(7) . . . . ?
C4 C44 C45 C50 0.1(7) . . . . ?
C4 C5 B6 C7 178.2(6) . . . . ?
C4 C5 B6 C1 -3.7(8) . . . . ?
C29 C28 C27 N16 179.5(5) . . . . ?
C29 C28 C27 C1 1.7(9) . . . . ?
C46 C45 C50 N3 177.4(6) . . . . ?
C46 C45 C50 C49 0.6(9) . . . . ?
C46 C47 C48 C49 -0.8(11) . . . . ?
C46 C47 C51 C53 -49.7(8) . . . . ?
C46 C47 C51 C52 69.0(7) . . . . ?
C46 C47 C51 C54 -171.3(6) . . . . ?
C32 C33 C34 C35 -2.9(10) . . . . ?
C33 C32 C31 N12 -178.4(5) . . . . ?
C33 C32 C31 C36 -1.8(9) . . . . ?
C33 C34 C35 C36 1.9(9) . . . . ?
C31 N12 C13 C14 -32.8(9) . . . . ?
C31 N12 C13 C9 152.1(5) . . . . ?
C31 N12 C11 C10 -153.0(5) . . . . ?
C31 N12 C11 C37 26.8(9) . . . . ?
C31 C32 C33 C34 2.8(9) . . . . ?
C31 C36 C35 C34 -1.0(9) . . . . ?
C1 C2 C30 C29 -0.1(9) . . . . ?
C40 C10 C9 C13 -178.1(7) . . . . ?
C40 C10 C9 C8 0.5(12) . . . . ?
C40 C10 C11 N12 178.9(5) . . . . ?
C40 C10 C11 C37 -1.0(9) . . . . ?
C39 C38 C37 C11 0.1(9) . . . . ?
C19 C18 C17 N16 -177.9(5) . . . . ?
C19 C18 C17 C22 -5.4(9) . . . . ?
C19 C20 C21 C22 -3.8(9) . . . . ?
C50 N3 C2 C30 -8.8(10) . . . . ?
C50 N3 C2 C1 172.4(6) . . . . ?
C50 N3 C4 C44 2.5(7) . . . . ?
C50 N3 C4 C5 -175.4(6) . . . . ?
C50 C45 C46 C47 -0.6(10) . . . . ?
C50 C49 C48 C47 0.8(11) . . . . ?
C48 C47 C51 C53 132.5(7) . . . . ?
C48 C47 C51 C52 -108.8(7) . . . . ?
C48 C47 C51 C54 10.9(9) . . . . ?
C8 C7 B6 C1 175.4(6) . . . . ?
C8 C7 B6 C5 -6.6(11) . . . . ?
C51 C47 C48 C49 177.0(6) . . . . ?
C24 C23 C20 C19 -6.6(9) . . . . ?
C24 C23 C20 C21 172.8(6) . . . . ?
C35 C36 C31 N12 177.5(5) . . . . ?
C35 C36 C31 C32 0.9(9) . . . . ?
C21 C20 C19 C18 2.8(9) . . . . ?
C26 C23 C20 C19 113.2(7) . . . . ?
C26 C23 C20 C21 -67.3(7) . . . . ?
C25 C23 C20 C19 -127.1(6) . . . . ?
C25 C23 C20 C21 52.3(8) . . . . ?
B6 C7 C8 C9 179.3(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.490(2)
2 0.510(2)

####################################################################### 
# 
# 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_bn2
_database_code_depnum_ccdc_archive 'CCDC 2485481'
loop_
_audit_author_name
_audit_author_address
'Hengxuan Qi'
;Zhejiang Provincial Engineering Research Center of Energy Optoelectronic Materials and Devices Ningb
China
;
_audit_update_record             
;
2025-09-05 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2025-08-02
_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         'C42 H24 B N3'
_chemical_formula_sum            'C42 H24 B N3'
_chemical_formula_weight         581.45
_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'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   35.034(3)
_cell_length_b                   5.3550(5)
_cell_length_c                   33.077(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.999(5)
_cell_angle_gamma                90
_cell_volume                     5479.1(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6890
_cell_measurement_temperature    170
_cell_measurement_theta_max      63.803
_cell_measurement_theta_min      2.857
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1424 before and 0.0834 after correction.
The Ratio of minimum to maximum transmission is 0.7499.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            32902
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        63.963
_diffrn_reflns_theta_max         63.963
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                6395
_reflns_number_total             8915
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_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         0.299
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+5.1058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H1-H12
 2.2 with sigma of 0.02
 H25-H44
 2 with sigma of 0.02
 H49-H84
 2.2 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C72(H72), C22(H22), C38(H38), C39(H39), C30(H30), C37(H37), C69(H69),
 C23(H23), C54(H54), C34(H34), C70(H70), C15(H15), C8(H8), C42(H42), C6(H6),
 C75(H75), C68(H68), C40(H40), C14(H14), C7(H7), C60(H60), C64(H64), C63(H63),
 C71(H71), C24(H24), C33(H33), C31(H31), C76(H76), C92(H92), C47(H47), C32(H32),
  C77(H77), C48(H48), C13(H13), C61(H61), C89(H89), C82(H82), C90(H90),
 C91(H91), C45(H45), C62(H62), C83(H83)
;
_atom_sites_solution_hydrogens   mixed
_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
N51 N 0.54205(10) 0.6562(6) 0.41716(10) 0.0285(7) Uani 1 1 d . . . . .
N3 N 0.84215(10) 0.8950(6) 0.74357(11) 0.0287(7) Uani 1 1 d . . . . .
N19 N 0.84056(10) 0.3111(6) 0.63014(10) 0.0282(7) Uani 1 1 d . . . . .
N28 N 0.94035(10) 0.3094(5) 0.56673(10) 0.0277(6) Uani 1 1 d . . . . .
N58 N 0.38660(10) 0.6401(6) 0.32433(10) 0.0291(7) Uani 1 1 d . . . . .
N80 N 0.64467(10) 0.1149(7) 0.40049(12) 0.0358(8) Uani 1 1 d . . . . .
C20 C 0.82652(12) 0.1121(7) 0.59798(13) 0.0280(8) Uani 1 1 d . . . . .
C29 C 0.91694(12) 0.2080(6) 0.52181(12) 0.0261(7) Uani 1 1 d . . . . .
C57 C 0.36070(12) 0.4912(7) 0.28636(12) 0.0279(8) Uani 1 1 d . . . . .
C56 C 0.38683(12) 0.3272(7) 0.27741(12) 0.0293(8) Uani 1 1 d . . . . .
C52 C 0.50632(12) 0.5463(7) 0.38010(13) 0.0286(8) Uani 1 1 d . . . . .
C26 C 0.88649(12) 0.2911(7) 0.59860(13) 0.0279(8) Uani 1 1 d . . . . .
C27 C 0.92233(11) 0.3827(7) 0.59480(12) 0.0262(7) Uani 1 1 d . . . . .
C17 C 0.90148(12) 0.6102(7) 0.66033(12) 0.0287(8) Uani 1 1 d . . . . .
C46 C 0.84276(12) 0.6062(7) 0.68740(12) 0.0261(7) Uani 1 1 d . . . . .
C55 C 0.43109(12) 0.3766(7) 0.31096(12) 0.0283(8) Uani 1 1 d . . . . .
C50 C 0.52682(12) 0.8547(7) 0.43395(13) 0.0287(8) Uani 1 1 d . . . . .
C53 C 0.50952(13) 0.3497(7) 0.35386(13) 0.0301(8) Uani 1 1 d . . . . .
C72 C 0.36773(13) 0.1541(8) 0.24166(13) 0.0348(9) Uani 1 1 d . . . . .
H72 H 0.385068 0.038988 0.235634 0.042 Uiso 1 1 calc R U . . .
C4 C 0.88144(12) 0.9978(7) 0.75043(12) 0.0285(8) Uani 1 1 d . . . . .
C35 C 0.97649(12) 0.4616(7) 0.57741(12) 0.0279(8) Uani 1 1 d . . . . .
C5 C 0.90522(12) 0.9247(7) 0.72830(13) 0.0298(8) Uani 1 1 d . . . . .
C74 C 0.56771(13) 0.0268(7) 0.34632(14) 0.0324(8) Uani 1 1 d . . . . .
C36 C 0.98187(12) 0.6318(7) 0.61215(12) 0.0282(8) Uani 1 1 d . . . . .
C22 C 0.84882(13) -0.0924(7) 0.54699(13) 0.0311(8) Uani 1 1 d . . . . .
H22 H 0.867524 -0.104151 0.533592 0.037 Uiso 1 1 calc R U . . .
C66 C 0.46847(12) 0.6668(7) 0.37449(12) 0.0272(8) Uani 1 1 d . . . . .
C38 C 1.04192(12) 0.8119(7) 0.60736(13) 0.0321(8) Uani 1 1 d . . . . .
H38 H 1.064479 0.931948 0.617107 0.038 Uiso 1 1 calc R U . . .
C18 C 0.87753(12) 0.4142(7) 0.63091(12) 0.0266(8) Uani 1 1 d . . . . .
C59 C 0.36925(12) 0.7537(7) 0.35137(13) 0.0278(8) Uani 1 1 d . . . . .
C10 C 0.85972(12) 1.2168(7) 0.79534(13) 0.0316(8) Uani 1 1 d . . . . .
C43 C 0.82079(12) 0.4110(7) 0.65514(13) 0.0285(8) Uani 1 1 d . . . . .
C9 C 0.89360(12) 1.1946(7) 0.78207(12) 0.0294(8) Uani 1 1 d . . . . .
C39 C 1.03661(13) 0.6400(7) 0.57334(14) 0.0332(8) Uani 1 1 d . . . . .
H39 H 1.055820 0.644496 0.560493 0.040 Uiso 1 1 calc R U . . .
C67 C 0.48139(12) 0.8645(7) 0.40829(12) 0.0294(8) Uani 1 1 d . . . . .
C30 C 0.87977(13) 0.3255(7) 0.48965(13) 0.0327(8) Uani 1 1 d . . . . .
H30 H 0.869244 0.469599 0.497978 0.039 Uiso 1 1 calc R U . . .
C11 C 0.82840(12) 1.0361(7) 0.77124(13) 0.0308(8) Uani 1 1 d . . . . .
C37 C 1.01464(12) 0.8093(7) 0.62707(13) 0.0311(8) Uani 1 1 d . . . . .
H37 H 1.018258 0.926082 0.650220 0.037 Uiso 1 1 calc R U . . .
C2 C 0.82193(12) 0.7012(7) 0.71254(12) 0.0285(8) Uani 1 1 d . . . . .
C69 C 0.31577(13) 0.4933(7) 0.26004(13) 0.0328(8) Uani 1 1 d . . . . .
H69 H 0.298313 0.606540 0.266268 0.039 Uiso 1 1 calc R U . . .
C23 C 0.81573(13) -0.2631(7) 0.53557(14) 0.0330(8) Uani 1 1 d . . . . .
H23 H 0.811284 -0.389881 0.513703 0.040 Uiso 1 1 calc R U . . .
C54 C 0.46980(12) 0.2715(7) 0.31798(13) 0.0314(8) Uani 1 1 d . . . . .
H54 H 0.469489 0.143142 0.297994 0.038 Uiso 1 1 calc R U . . .
C34 C 0.93293(13) 0.0016(7) 0.50943(14) 0.0320(8) Uani 1 1 d . . . . .
H34 H 0.958789 -0.076904 0.531133 0.038 Uiso 1 1 calc R U . . .
C70 C 0.29777(13) 0.3229(7) 0.22441(13) 0.0340(8) Uani 1 1 d . . . . .
H70 H 0.267300 0.320926 0.205660 0.041 Uiso 1 1 calc R U . . .
C15 C 0.85411(13) 1.3884(8) 0.82405(13) 0.0361(9) Uani 1 1 d . . . . .
H15 H 0.875285 1.512641 0.839892 0.043 Uiso 1 1 calc R U . . .
C86 C 0.59220(12) 0.3756(7) 0.40827(13) 0.0317(8) Uani 1 1 d . . . . .
C21 C 0.85459(12) 0.0967(6) 0.57821(13) 0.0271(8) Uani 1 1 d . . . . .
C65 C 0.42960(12) 0.5706(7) 0.33944(13) 0.0288(8) Uani 1 1 d . . . . .
C8 C 0.93088(13) 1.3246(8) 0.79329(14) 0.0359(9) Uani 1 1 d . . . . .
H8 H 0.939519 1.456726 0.814972 0.043 Uiso 1 1 calc R U . . .
C42 C 0.93727(12) 0.6889(7) 0.65536(13) 0.0293(8) Uani 1 1 d . . . . .
H42 H 0.954941 0.820377 0.674098 0.035 Uiso 1 1 calc R U . . .
C6 C 0.94300(13) 1.0649(8) 0.74104(14) 0.0355(9) Uani 1 1 d . . . . .
H6 H 0.960780 1.024136 0.727418 0.043 Uiso 1 1 calc R U . . .
C41 C 0.94734(12) 0.5785(7) 0.62360(13) 0.0280(8) Uani 1 1 d . . . . .
C75 C 0.54221(14) -0.1393(8) 0.31086(15) 0.0377(9) Uani 1 1 d . . . . .
H75 H 0.511707 -0.119046 0.296162 0.045 Uiso 1 1 calc R U . . .
C78 C 0.63051(14) -0.2125(8) 0.35091(14) 0.0366(9) Uani 1 1 d . . . . .
C68 C 0.45874(13) 1.0514(7) 0.41727(14) 0.0328(8) Uani 1 1 d . . . . .
H68 H 0.428132 1.059990 0.400103 0.039 Uiso 1 1 calc R U . . .
C79 C 0.61229(13) -0.0199(8) 0.36530(14) 0.0333(9) Uani 1 1 d . . . . .
C49 C 0.54940(14) 1.0356(8) 0.46644(14) 0.0367(9) Uani 1 1 d . . . . .
C85 C 0.58438(13) 0.5637(7) 0.43398(14) 0.0327(8) Uani 1 1 d . . . . .
C40 C 1.00414(12) 0.4643(7) 0.55802(14) 0.0316(8) Uani 1 1 d . . . . .
H40 H 1.000726 0.348172 0.534850 0.038 Uiso 1 1 calc R U . . .
C14 C 0.81713(14) 1.3727(8) 0.82878(14) 0.0390(9) Uani 1 1 d . . . . .
H14 H 0.812713 1.486949 0.848159 0.047 Uiso 1 1 calc R U . . .
C7 C 0.95592(13) 1.2598(8) 0.77238(15) 0.0395(9) Uani 1 1 d . . . . .
H7 H 0.981789 1.348731 0.779531 0.047 Uiso 1 1 calc R U . . .
C60 C 0.37901(13) 0.6510(8) 0.39366(14) 0.0360(9) Uani 1 1 d . . . . .
H60 H 0.396732 0.506644 0.404471 0.043 Uiso 1 1 calc R U . . .
C64 C 0.34233(12) 0.9588(7) 0.33462(15) 0.0356(9) Uani 1 1 d . . . . .
H64 H 0.335477 1.025081 0.305351 0.043 Uiso 1 1 calc R U . . .
C81 C 0.63571(13) 0.2939(8) 0.42607(14) 0.0345(9) Uani 1 1 d . . . . .
C88 C 0.67686(14) -0.1885(8) 0.37792(14) 0.0391(10) Uani 1 1 d . . . . .
C87 C 0.68505(14) 0.0179(8) 0.40721(14) 0.0375(9) Uani 1 1 d . . . . .
C25 C 0.79449(13) -0.0656(8) 0.58743(15) 0.0354(9) Uani 1 1 d . . . . .
C63 C 0.32537(14) 1.0674(8) 0.36089(17) 0.0452(11) Uani 1 1 d . . . . .
H63 H 0.306996 1.208981 0.349772 0.054 Uiso 1 1 calc R U . . .
C71 C 0.32324(13) 0.1534(8) 0.21525(14) 0.0369(9) Uani 1 1 d . . . . .
H71 H 0.309892 0.037558 0.190797 0.044 Uiso 1 1 calc R U . . .
C24 C 0.78891(13) -0.2502(8) 0.55593(14) 0.0368(9) Uani 1 1 d . . . . .
H24 H 0.766485 -0.369651 0.548084 0.044 Uiso 1 1 calc R U . . .
C33 C 0.91088(15) -0.0892(8) 0.46512(15) 0.0401(10) Uani 1 1 d . . . . .
H33 H 0.921547 -0.232204 0.456661 0.048 Uiso 1 1 calc R U . . .
C1 C 0.78300(14) 0.6016(8) 0.70619(16) 0.0413(10) Uani 1 1 d . . . . .
C31 C 0.85812(13) 0.2339(8) 0.44571(14) 0.0398(9) Uani 1 1 d . . . . .
H31 H 0.832453 0.313794 0.423901 0.048 Uiso 1 1 calc R U . . .
C76 C 0.55949(15) -0.3310(8) 0.29634(16) 0.0438(10) Uani 1 1 d . . . . .
H76 H 0.540605 -0.438261 0.272417 0.053 Uiso 1 1 calc R U . . .
C12 C 0.79116(15) 1.0230(8) 0.77636(16) 0.0396(10) Uani 1 1 d . . . . .
C92 C 0.72675(14) 0.1067(10) 0.43284(16) 0.0462(11) Uani 1 1 d . . . . .
H92 H 0.732361 0.253017 0.451014 0.055 Uiso 1 1 calc R U . . .
C47 C 0.48089(15) 1.2224(8) 0.45101(15) 0.0399(9) Uani 1 1 d . . . . .
H47 H 0.465475 1.346217 0.458013 0.048 Uiso 1 1 calc R U . . .
C32 C 0.87359(15) 0.0254(9) 0.43308(15) 0.0429(10) Uani 1 1 d . . . . .
H32 H 0.858683 -0.037761 0.402737 0.051 Uiso 1 1 calc R U . . .
C77 C 0.60378(15) -0.3693(8) 0.31605(15) 0.0412(10) Uani 1 1 d . . . . .
H77 H 0.615370 -0.500307 0.305772 0.049 Uiso 1 1 calc R U . . .
C44 C 0.78011(14) 0.3309(8) 0.64702(16) 0.0404(10) Uani 1 1 d . . . . .
C48 C 0.52607(14) 1.2163(8) 0.47525(15) 0.0425(10) Uani 1 1 d . . . . .
H48 H 0.540972 1.338310 0.498164 0.051 Uiso 1 1 calc R U . . .
C13 C 0.78634(14) 1.1913(8) 0.80542(15) 0.0412(10) Uani 1 1 d . . . . .
H13 H 0.761262 1.182156 0.809467 0.049 Uiso 1 1 calc R U . . .
C61 C 0.36231(15) 0.7638(9) 0.41989(15) 0.0444(10) Uani 1 1 d . . . . .
H61 H 0.369463 0.699934 0.449391 0.053 Uiso 1 1 calc R U . . .
C89 C 0.71063(16) -0.3193(10) 0.37655(17) 0.0493(12) Uani 1 1 d . . . . .
H89 H 0.705244 -0.461693 0.357506 0.059 Uiso 1 1 calc R U . . .
C82 C 0.66815(15) 0.3741(10) 0.46769(17) 0.0505(11) Uani 1 1 d . . . . .
H82 H 0.696842 0.313555 0.478955 0.061 Uiso 1 1 calc R U . . .
C90 C 0.75261(16) -0.2338(11) 0.40414(17) 0.0536(13) Uani 1 1 d . . . . .
H90 H 0.776304 -0.320824 0.404279 0.064 Uiso 1 1 calc R U . . .
C91 C 0.76021(15) -0.0253(10) 0.43113(17) 0.0526(13) Uani 1 1 d . . . . .
H91 H 0.789117 0.030277 0.449120 0.063 Uiso 1 1 calc R U . . .
C45 C 0.76253(14) 0.4247(9) 0.67342(17) 0.0470(11) Uani 1 1 d . . . . .
H45 H 0.735236 0.363995 0.668611 0.056 Uiso 1 1 calc R U . . .
C62 C 0.33536(15) 0.9685(9) 0.40316(18) 0.0511(12) Uani 1 1 d . . . . .
H62 H 0.323575 1.041931 0.421006 0.061 Uiso 1 1 calc R U . . .
C84 C 0.61704(15) 0.6395(10) 0.47614(18) 0.0513(12) Uani 1 1 d . . . . .
B16 B 0.88519(14) 0.7149(8) 0.69246(15) 0.0294(9) Uani 1 1 d . . . . .
B73 B 0.55475(14) 0.2499(8) 0.36692(15) 0.0312(9) Uani 1 1 d . . . . .
C83 C 0.65812(16) 0.5437(11) 0.49262(19) 0.0574(13) Uani 1 1 d . . . . .
H83 H 0.680032 0.595628 0.521795 0.069 Uiso 1 1 calc R U . . .
H12 H 0.7693(17) 0.931(8) 0.7638(16) 0.043(13) Uiso 1 1 d D . . . .
H1 H 0.7701(18) 0.625(9) 0.7214(17) 0.057(15) Uiso 1 1 d D . . . .
H44 H 0.7642(19) 0.229(8) 0.6257(19) 0.057(15) Uiso 1 1 d D . . . .
H25 H 0.7766(15) -0.087(7) 0.6021(15) 0.041(12) Uiso 1 1 d D . . . .
H49 H 0.5790(14) 1.064(7) 0.4835(14) 0.026(10) Uiso 1 1 d D . . . .
H84 H 0.6145(19) 0.714(8) 0.500(2) 0.072(18) Uiso 1 1 d 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
N51 C52 1.406(5) . ?
N51 C50 1.414(5) . ?
N51 C85 1.407(5) . ?
N3 C4 1.399(5) . ?
N3 C11 1.433(5) . ?
N3 C2 1.397(5) . ?
N19 C20 1.420(5) . ?
N19 C18 1.397(5) . ?
N19 C43 1.410(5) . ?
N28 C29 1.425(5) . ?
N28 C27 1.402(4) . ?
N28 C35 1.404(5) . ?
N58 C57 1.403(5) . ?
N58 C59 1.432(5) . ?
N58 C65 1.397(5) . ?
N80 C79 1.387(5) . ?
N80 C81 1.408(5) . ?
N80 C87 1.423(5) . ?
C20 C21 1.416(5) . ?
C20 C25 1.385(6) . ?
C29 C30 1.387(5) . ?
C29 C34 1.385(5) . ?
C57 C56 1.397(5) . ?
C57 C69 1.396(6) . ?
C56 C55 1.446(5) . ?
C56 C72 1.401(5) . ?
C52 C53 1.402(5) . ?
C52 C66 1.406(5) . ?
C26 C27 1.408(5) . ?
C26 C18 1.411(5) . ?
C26 C21 1.442(5) . ?
C27 C41 1.411(5) . ?
C17 C18 1.409(5) . ?
C17 C42 1.404(5) . ?
C17 B16 1.530(6) . ?
C46 C43 1.433(5) . ?
C46 C2 1.432(5) . ?
C46 B16 1.531(6) . ?
C55 C54 1.384(6) . ?
C55 C65 1.420(5) . ?
C50 C67 1.410(6) . ?
C50 C49 1.386(6) . ?
C53 C54 1.403(6) . ?
C53 B73 1.530(6) . ?
C72 H72 0.9500 . ?
C72 C71 1.383(6) . ?
C4 C5 1.398(5) . ?
C4 C9 1.403(5) . ?
C35 C36 1.408(5) . ?
C35 C40 1.390(5) . ?
C5 C6 1.404(6) . ?
C5 B16 1.542(6) . ?
C74 C75 1.407(6) . ?
C74 C79 1.406(6) . ?
C74 B73 1.545(6) . ?
C36 C37 1.390(5) . ?
C36 C41 1.456(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C22 C21 1.392(5) . ?
C66 C67 1.450(5) . ?
C66 C65 1.407(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(6) . ?
C38 C37 1.387(5) . ?
C59 C60 1.388(6) . ?
C59 C64 1.383(5) . ?
C10 C9 1.451(5) . ?
C10 C11 1.398(6) . ?
C10 C15 1.400(6) . ?
C43 C44 1.388(6) . ?
C9 C8 1.369(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(6) . ?
C67 C68 1.393(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(6) . ?
C11 C12 1.394(6) . ?
C37 H37 0.9500 . ?
C2 C1 1.385(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(5) . ?
C54 H54 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.385(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.402(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(6) . ?
C86 C85 1.425(6) . ?
C86 C81 1.421(6) . ?
C86 B73 1.536(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.388(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.387(6) . ?
C78 C79 1.408(6) . ?
C78 C88 1.446(6) . ?
C78 C77 1.377(7) . ?
C68 H68 0.9500 . ?
C68 C47 1.369(6) . ?
C49 C48 1.383(6) . ?
C49 H49 0.93(4) . ?
C85 C84 1.386(6) . ?
C40 H40 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.386(6) . ?
C7 H7 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.392(6) . ?
C64 H64 0.9500 . ?
C64 C63 1.389(6) . ?
C81 C82 1.379(6) . ?
C88 C87 1.408(7) . ?
C88 C89 1.394(6) . ?
C87 C92 1.384(7) . ?
C25 C24 1.382(6) . ?
C25 H25 0.96(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.378(7) . ?
C71 H71 0.9500 . ?
C24 H24 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.381(7) . ?
C1 C45 1.363(6) . ?
C1 H1 0.83(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.387(7) . ?
C12 C13 1.385(6) . ?
C12 H12 0.84(5) . ?
C92 H92 0.9500 . ?
C92 C91 1.393(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(7) . ?
C32 H32 0.9500 . ?
C77 H77 0.9500 . ?
C44 C45 1.378(6) . ?
C44 H44 0.86(5) . ?
C48 H48 0.9500 . ?
C13 H13 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.381(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.395(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.379(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.375(8) . ?
C91 H91 0.9500 . ?
C45 H45 0.9500 . ?
C62 H62 0.9500 . ?
C84 C83 1.377(7) . ?
C84 H84 0.92(6) . ?
C83 H83 0.9500 . ?

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
C52 N51 C50 108.2(3) . . ?
C52 N51 C85 122.6(3) . . ?
C85 N51 C50 129.1(3) . . ?
C4 N3 C11 106.8(3) . . ?
C2 N3 C4 122.2(3) . . ?
C2 N3 C11 130.9(3) . . ?
C18 N19 C20 107.6(3) . . ?
C18 N19 C43 123.1(3) . . ?
C43 N19 C20 129.1(3) . . ?
C27 N28 C29 125.4(3) . . ?
C27 N28 C35 107.7(3) . . ?
C35 N28 C29 119.5(3) . . ?
C57 N58 C59 121.0(3) . . ?
C65 N58 C57 107.7(3) . . ?
C65 N58 C59 126.3(3) . . ?
C79 N80 C81 122.2(3) . . ?
C79 N80 C87 107.6(3) . . ?
C81 N80 C87 129.8(4) . . ?
C21 C20 N19 108.5(3) . . ?
C25 C20 N19 131.2(3) . . ?
C25 C20 C21 120.0(3) . . ?
C30 C29 N28 120.0(3) . . ?
C34 C29 N28 119.9(3) . . ?
C34 C29 C30 120.0(4) . . ?
C56 C57 N58 109.5(3) . . ?
C69 C57 N58 128.3(3) . . ?
C69 C57 C56 122.2(4) . . ?
C57 C56 C55 107.2(3) . . ?
C57 C56 C72 119.6(4) . . ?
C72 C56 C55 133.2(4) . . ?
N51 C52 C66 108.8(3) . . ?
C53 C52 N51 123.9(3) . . ?
C53 C52 C66 127.4(4) . . ?
C27 C26 C18 115.5(3) . . ?
C27 C26 C21 137.6(3) . . ?
C18 C26 C21 107.0(3) . . ?
N28 C27 C26 131.2(3) . . ?
N28 C27 C41 109.0(3) . . ?
C26 C27 C41 119.7(3) . . ?
C18 C17 B16 117.2(3) . . ?
C42 C17 C18 114.7(3) . . ?
C42 C17 B16 128.1(4) . . ?
C43 C46 B16 120.9(3) . . ?
C2 C46 C43 116.7(3) . . ?
C2 C46 B16 122.3(3) . . ?
C54 C55 C56 131.9(3) . . ?
C54 C55 C65 121.7(4) . . ?
C65 C55 C56 106.4(3) . . ?
C67 C50 N51 108.6(3) . . ?
C49 C50 N51 130.3(4) . . ?
C49 C50 C67 120.8(4) . . ?
C52 C53 C54 114.3(3) . . ?
C52 C53 B73 117.4(4) . . ?
C54 C53 B73 128.2(3) . . ?
C56 C72 H72 120.5 . . ?
C71 C72 C56 119.0(4) . . ?
C71 C72 H72 120.5 . . ?
N3 C4 C9 110.3(3) . . ?
C5 C4 N3 126.0(3) . . ?
C5 C4 C9 123.6(3) . . ?
N28 C35 C36 109.9(3) . . ?
C40 C35 N28 129.1(3) . . ?
C40 C35 C36 120.9(3) . . ?
C4 C5 C6 113.7(3) . . ?
C4 C5 B16 116.0(3) . . ?
C6 C5 B16 130.2(3) . . ?
C75 C74 B73 130.8(4) . . ?
C79 C74 C75 113.4(4) . . ?
C79 C74 B73 115.8(4) . . ?
C35 C36 C41 106.0(3) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 C41 133.7(3) . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C52 C66 C67 107.4(3) . . ?
C52 C66 C65 115.4(3) . . ?
C65 C66 C67 137.2(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(4) . . ?
N19 C18 C26 109.6(3) . . ?
N19 C18 C17 123.6(3) . . ?
C17 C18 C26 126.8(3) . . ?
C60 C59 N58 119.0(3) . . ?
C64 C59 N58 119.8(3) . . ?
C64 C59 C60 121.2(4) . . ?
C11 C10 C9 107.8(3) . . ?
C11 C10 C15 121.2(4) . . ?
C15 C10 C9 130.9(4) . . ?
N19 C43 C46 118.3(3) . . ?
C44 C43 N19 120.8(3) . . ?
C44 C43 C46 120.9(3) . . ?
C4 C9 C10 106.4(3) . . ?
C8 C9 C4 120.1(3) . . ?
C8 C9 C10 133.5(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C50 C67 C66 107.0(3) . . ?
C68 C67 C50 119.6(4) . . ?
C68 C67 C66 133.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C10 C11 N3 108.7(3) . . ?
C12 C11 N3 131.7(4) . . ?
C12 C11 C10 119.6(4) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.5(3) . . ?
C38 C37 H37 120.8 . . ?
N3 C2 C46 118.0(3) . . ?
C1 C2 N3 121.4(3) . . ?
C1 C2 C46 120.6(4) . . ?
C57 C69 H69 121.5 . . ?
C70 C69 C57 117.0(4) . . ?
C70 C69 H69 121.5 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C55 C54 C53 121.7(3) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C29 C34 H34 120.3 . . ?
C29 C34 C33 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C69 C70 H70 119.1 . . ?
C69 C70 C71 121.9(4) . . ?
C71 C70 H70 119.1 . . ?
C10 C15 H15 120.8 . . ?
C14 C15 C10 118.4(4) . . ?
C14 C15 H15 120.8 . . ?
C85 C86 B73 121.2(3) . . ?
C81 C86 C85 116.1(4) . . ?
C81 C86 B73 122.4(4) . . ?
C20 C21 C26 107.2(3) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 C26 133.1(3) . . ?
N58 C65 C55 109.1(3) . . ?
N58 C65 C66 131.4(3) . . ?
C66 C65 C55 119.4(3) . . ?
C9 C8 H8 120.6 . . ?
C9 C8 C7 118.8(4) . . ?
C7 C8 H8 120.6 . . ?
C17 C42 H42 119.4 . . ?
C41 C42 C17 121.3(3) . . ?
C41 C42 H42 119.4 . . ?
C5 C6 H6 118.1 . . ?
C7 C6 C5 123.9(4) . . ?
C7 C6 H6 118.1 . . ?
C27 C41 C36 107.4(3) . . ?
C42 C41 C27 122.0(3) . . ?
C42 C41 C36 130.6(4) . . ?
C74 C75 H75 118.4 . . ?
C76 C75 C74 123.2(4) . . ?
C76 C75 H75 118.4 . . ?
C79 C78 C88 106.4(4) . . ?
C77 C78 C79 119.4(4) . . ?
C77 C78 C88 134.2(4) . . ?
C67 C68 H68 120.2 . . ?
C47 C68 C67 119.5(4) . . ?
C47 C68 H68 120.2 . . ?
N80 C79 C74 125.6(4) . . ?
N80 C79 C78 110.1(4) . . ?
C74 C79 C78 124.3(4) . . ?
C50 C49 H49 131(2) . . ?
C48 C49 C50 118.3(4) . . ?
C48 C49 H49 111(2) . . ?
N51 C85 C86 118.4(4) . . ?
C84 C85 N51 120.9(4) . . ?
C84 C85 C86 120.5(4) . . ?
C35 C40 H40 120.9 . . ?
C39 C40 C35 118.1(4) . . ?
C39 C40 H40 120.9 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.6(4) . . ?
C61 C60 H60 120.7 . . ?
C59 C64 H64 120.2 . . ?
C59 C64 C63 119.5(4) . . ?
C63 C64 H64 120.2 . . ?
N80 C81 C86 117.3(4) . . ?
C82 C81 N80 120.0(4) . . ?
C82 C81 C86 122.6(4) . . ?
C87 C88 C78 107.6(4) . . ?
C89 C88 C78 131.3(5) . . ?
C89 C88 C87 121.0(4) . . ?
C88 C87 N80 108.2(4) . . ?
C92 C87 N80 131.0(4) . . ?
C92 C87 C88 120.5(4) . . ?
C20 C25 H25 127(3) . . ?
C24 C25 C20 119.5(4) . . ?
C24 C25 H25 114(3) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 C64 119.6(4) . . ?
C62 C63 H63 120.2 . . ?
C72 C71 C70 120.3(4) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C2 C1 H1 129(4) . . ?
C45 C1 C2 120.1(4) . . ?
C45 C1 H1 111(4) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.4(4) . . ?
C77 C76 H76 119.3 . . ?
C11 C12 H12 131(3) . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 H12 110(3) . . ?
C87 C92 H92 121.1 . . ?
C87 C92 C91 117.8(5) . . ?
C91 C92 H92 121.1 . . ?
C68 C47 H47 119.7 . . ?
C68 C47 C48 120.5(4) . . ?
C48 C47 H47 119.7 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C78 C77 C76 118.3(4) . . ?
C78 C77 H77 120.9 . . ?
C76 C77 H77 120.9 . . ?
C43 C44 H44 125(3) . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 116(3) . . ?
C49 C48 C47 121.1(4) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C88 C89 H89 121.2 . . ?
C88 C89 C90 117.7(5) . . ?
C90 C89 H89 121.2 . . ?
C81 C82 H82 120.7 . . ?
C83 C82 C81 118.7(4) . . ?
C83 C82 H82 120.7 . . ?
C89 C90 H90 119.5 . . ?
C91 C90 C89 121.0(4) . . ?
C91 C90 H90 119.5 . . ?
C92 C91 H91 119.0 . . ?
C90 C91 C92 121.9(5) . . ?
C90 C91 H91 119.0 . . ?
C1 C45 C44 122.2(4) . . ?
C1 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C63 C62 C61 120.8(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C85 C84 H84 128(4) . . ?
C83 C84 C85 120.3(4) . . ?
C83 C84 H84 109(3) . . ?
C17 B16 C46 116.4(3) . . ?
C17 B16 C5 128.1(3) . . ?
C46 B16 C5 115.4(3) . . ?
C53 B73 C74 128.7(4) . . ?
C53 B73 C86 115.9(3) . . ?
C86 B73 C74 115.2(4) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.4(5) . . ?
C84 C83 H83 119.3 . . ?

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
N51 C52 C53 C54 -178.9(3) . . . . ?
N51 C52 C53 B73 0.4(5) . . . . ?
N51 C52 C66 C67 2.1(4) . . . . ?
N51 C52 C66 C65 -177.8(3) . . . . ?
N51 C50 C67 C66 -0.5(4) . . . . ?
N51 C50 C67 C68 -177.7(3) . . . . ?
N51 C50 C49 C48 177.5(4) . . . . ?
N51 C85 C84 C83 178.7(5) . . . . ?
N3 C4 C5 C6 178.5(4) . . . . ?
N3 C4 C5 B16 1.4(5) . . . . ?
N3 C4 C9 C10 -0.5(4) . . . . ?
N3 C4 C9 C8 -179.0(4) . . . . ?
N3 C11 C12 C13 -178.5(4) . . . . ?
N3 C2 C1 C45 175.4(4) . . . . ?
N19 C20 C21 C26 -0.2(4) . . . . ?
N19 C20 C21 C22 177.0(3) . . . . ?
N19 C20 C25 C24 -176.4(4) . . . . ?
N19 C43 C44 C45 177.2(4) . . . . ?
N28 C29 C30 C31 177.3(3) . . . . ?
N28 C29 C34 C33 -177.3(3) . . . . ?
N28 C27 C41 C36 1.2(4) . . . . ?
N28 C27 C41 C42 -179.8(3) . . . . ?
N28 C35 C36 C37 -177.3(3) . . . . ?
N28 C35 C36 C41 0.6(4) . . . . ?
N28 C35 C40 C39 177.4(4) . . . . ?
N58 C57 C56 C55 -0.5(4) . . . . ?
N58 C57 C56 C72 178.0(3) . . . . ?
N58 C57 C69 C70 -179.0(4) . . . . ?
N58 C59 C60 C61 179.4(4) . . . . ?
N58 C59 C64 C63 179.6(4) . . . . ?
N80 C81 C82 C83 -178.0(4) . . . . ?
N80 C87 C92 C91 -177.2(4) . . . . ?
C20 N19 C18 C26 2.2(4) . . . . ?
C20 N19 C18 C17 -177.4(3) . . . . ?
C20 N19 C43 C46 177.1(3) . . . . ?
C20 N19 C43 C44 -6.1(6) . . . . ?
C20 C25 C24 C23 1.6(6) . . . . ?
C29 N28 C27 C26 31.4(6) . . . . ?
C29 N28 C27 C41 -150.3(3) . . . . ?
C29 N28 C35 C36 151.8(3) . . . . ?
C29 N28 C35 C40 -26.6(6) . . . . ?
C29 C30 C31 C32 -0.8(6) . . . . ?
C29 C34 C33 C32 0.9(6) . . . . ?
C57 N58 C59 C60 103.7(4) . . . . ?
C57 N58 C59 C64 -74.8(5) . . . . ?
C57 N58 C65 C55 0.0(4) . . . . ?
C57 N58 C65 C66 176.5(4) . . . . ?
C57 C56 C55 C54 -179.7(4) . . . . ?
C57 C56 C55 C65 0.5(4) . . . . ?
C57 C56 C72 C71 1.4(6) . . . . ?
C57 C69 C70 C71 0.7(6) . . . . ?
C56 C57 C69 C70 0.5(6) . . . . ?
C56 C55 C54 C53 -179.2(4) . . . . ?
C56 C55 C65 N58 -0.3(4) . . . . ?
C56 C55 C65 C66 -177.3(3) . . . . ?
C56 C72 C71 C70 -0.3(6) . . . . ?
C52 N51 C50 C67 1.8(4) . . . . ?
C52 N51 C50 C49 -172.1(4) . . . . ?
C52 N51 C85 C86 9.6(5) . . . . ?
C52 N51 C85 C84 -165.6(4) . . . . ?
C52 C53 C54 C55 -2.3(5) . . . . ?
C52 C53 B73 C74 175.8(4) . . . . ?
C52 C53 B73 C86 0.7(5) . . . . ?
C52 C66 C67 C50 -1.0(4) . . . . ?
C52 C66 C67 C68 175.7(4) . . . . ?
C52 C66 C65 N58 179.7(4) . . . . ?
C52 C66 C65 C55 -4.1(5) . . . . ?
C26 C27 C41 C36 179.6(3) . . . . ?
C26 C27 C41 C42 -1.3(6) . . . . ?
C27 N28 C29 C30 49.1(5) . . . . ?
C27 N28 C29 C34 -135.2(4) . . . . ?
C27 N28 C35 C36 0.1(4) . . . . ?
C27 N28 C35 C40 -178.2(4) . . . . ?
C27 C26 C18 N19 178.0(3) . . . . ?
C27 C26 C18 C17 -2.4(6) . . . . ?
C27 C26 C21 C20 -178.9(4) . . . . ?
C27 C26 C21 C22 4.5(8) . . . . ?
C17 C42 C41 C27 0.0(6) . . . . ?
C17 C42 C41 C36 178.8(4) . . . . ?
C46 C43 C44 C45 -6.0(7) . . . . ?
C46 C2 C1 C45 -4.9(7) . . . . ?
C55 C56 C72 C71 179.5(4) . . . . ?
C50 N51 C52 C53 177.3(3) . . . . ?
C50 N51 C52 C66 -2.4(4) . . . . ?
C50 N51 C85 C86 -174.1(3) . . . . ?
C50 N51 C85 C84 10.7(6) . . . . ?
C50 C67 C68 C47 -0.2(6) . . . . ?
C50 C49 C48 C47 -2.2(7) . . . . ?
C53 C52 C66 C67 -177.6(3) . . . . ?
C53 C52 C66 C65 2.5(6) . . . . ?
C72 C56 C55 C54 2.2(7) . . . . ?
C72 C56 C55 C65 -177.7(4) . . . . ?
C4 N3 C11 C10 -1.6(4) . . . . ?
C4 N3 C11 C12 177.0(4) . . . . ?
C4 N3 C2 C46 0.3(5) . . . . ?
C4 N3 C2 C1 180.0(4) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C4 C5 B16 C17 174.7(4) . . . . ?
C4 C5 B16 C46 -2.6(5) . . . . ?
C4 C9 C8 C7 0.8(6) . . . . ?
C35 N28 C29 C30 -97.2(4) . . . . ?
C35 N28 C29 C34 78.5(4) . . . . ?
C35 N28 C27 C26 -179.0(4) . . . . ?
C35 N28 C27 C41 -0.8(4) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C35 C36 C41 C27 -1.1(4) . . . . ?
C35 C36 C41 C42 -180.0(4) . . . . ?
C5 C4 C9 C10 177.5(3) . . . . ?
C5 C4 C9 C8 -0.9(6) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C74 C75 C76 C77 -0.6(7) . . . . ?
C36 C35 C40 C39 -0.8(5) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C66 C52 C53 C54 0.7(5) . . . . ?
C66 C52 C53 B73 -180.0(4) . . . . ?
C66 C67 C68 C47 -176.6(4) . . . . ?
C38 C39 C40 C35 -0.1(6) . . . . ?
C18 N19 C20 C21 -1.2(4) . . . . ?
C18 N19 C20 C25 172.7(4) . . . . ?
C18 N19 C43 C46 -8.5(5) . . . . ?
C18 N19 C43 C44 168.3(4) . . . . ?
C18 C26 C27 N28 -179.6(4) . . . . ?
C18 C26 C27 C41 2.4(5) . . . . ?
C18 C26 C21 C20 1.5(4) . . . . ?
C18 C26 C21 C22 -175.1(4) . . . . ?
C18 C17 C42 C41 0.1(5) . . . . ?
C18 C17 B16 C46 -3.6(5) . . . . ?
C18 C17 B16 C5 179.1(4) . . . . ?
C59 N58 C57 C56 -156.3(3) . . . . ?
C59 N58 C57 C69 23.2(6) . . . . ?
C59 N58 C65 C55 155.0(3) . . . . ?
C59 N58 C65 C66 -28.4(6) . . . . ?
C59 C60 C61 C62 2.2(6) . . . . ?
C59 C64 C63 C62 -0.4(6) . . . . ?
C10 C9 C8 C7 -177.2(4) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C10 C15 C14 C13 -0.2(6) . . . . ?
C43 N19 C20 C21 173.8(3) . . . . ?
C43 N19 C20 C25 -12.2(7) . . . . ?
C43 N19 C18 C26 -173.2(3) . . . . ?
C43 N19 C18 C17 7.2(5) . . . . ?
C43 C46 C2 N3 -178.7(3) . . . . ?
C43 C46 C2 C1 1.6(5) . . . . ?
C43 C46 B16 C17 2.1(5) . . . . ?
C43 C46 B16 C5 179.7(3) . . . . ?
C43 C44 C45 C1 2.7(8) . . . . ?
C9 C4 C5 C6 0.7(5) . . . . ?
C9 C4 C5 B16 -176.4(3) . . . . ?
C9 C10 C11 N3 1.3(4) . . . . ?
C9 C10 C11 C12 -177.5(4) . . . . ?
C9 C10 C15 C14 176.7(4) . . . . ?
C9 C8 C7 C6 -0.5(6) . . . . ?
C39 C38 C37 C36 0.0(6) . . . . ?
C67 C50 C49 C48 4.3(6) . . . . ?
C67 C66 C65 N58 -0.2(7) . . . . ?
C67 C66 C65 C55 176.0(4) . . . . ?
C67 C68 C47 C48 2.4(6) . . . . ?
C30 C29 C34 C33 -1.6(5) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C11 N3 C4 C5 -176.7(4) . . . . ?
C11 N3 C4 C9 1.3(4) . . . . ?
C11 N3 C2 C46 176.0(3) . . . . ?
C11 N3 C2 C1 -4.4(6) . . . . ?
C11 C10 C9 C4 -0.5(4) . . . . ?
C11 C10 C9 C8 177.7(4) . . . . ?
C11 C10 C15 C14 1.2(6) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C37 C36 C41 C27 176.4(4) . . . . ?
C37 C36 C41 C42 -2.5(7) . . . . ?
C37 C38 C39 C40 0.5(6) . . . . ?
C2 N3 C4 C5 -0.2(6) . . . . ?
C2 N3 C4 C9 177.9(3) . . . . ?
C2 N3 C11 C10 -177.7(4) . . . . ?
C2 N3 C11 C12 0.9(7) . . . . ?
C2 C46 C43 N19 -179.3(3) . . . . ?
C2 C46 C43 C44 3.9(5) . . . . ?
C2 C46 B16 C17 -174.7(3) . . . . ?
C2 C46 B16 C5 3.0(5) . . . . ?
C2 C1 C45 C44 2.8(8) . . . . ?
C69 C57 C56 C55 179.9(3) . . . . ?
C69 C57 C56 C72 -1.6(6) . . . . ?
C69 C70 C71 C72 -0.8(6) . . . . ?
C23 C22 C21 C20 0.1(6) . . . . ?
C23 C22 C21 C26 176.3(4) . . . . ?
C54 C55 C65 N58 179.8(3) . . . . ?
C54 C55 C65 C66 2.8(5) . . . . ?
C54 C53 B73 C74 -5.0(7) . . . . ?
C54 C53 B73 C86 179.9(4) . . . . ?
C34 C29 C30 C31 1.6(5) . . . . ?
C34 C33 C32 C31 -0.2(6) . . . . ?
C15 C10 C9 C4 -176.5(4) . . . . ?
C15 C10 C9 C8 1.7(7) . . . . ?
C15 C10 C11 N3 177.7(3) . . . . ?
C15 C10 C11 C12 -1.1(6) . . . . ?
C15 C14 C13 C12 -0.8(7) . . . . ?
C86 C85 C84 C83 3.6(8) . . . . ?
C86 C81 C82 C83 -1.2(7) . . . . ?
C21 C20 C25 C24 -3.0(6) . . . . ?
C21 C26 C27 N28 0.9(7) . . . . ?
C21 C26 C27 C41 -177.2(4) . . . . ?
C21 C26 C18 N19 -2.3(4) . . . . ?
C21 C26 C18 C17 177.3(4) . . . . ?
C21 C22 C23 C24 -1.5(6) . . . . ?
C65 N58 C57 C56 0.3(4) . . . . ?
C65 N58 C57 C69 179.8(4) . . . . ?
C65 N58 C59 C60 -48.4(5) . . . . ?
C65 N58 C59 C64 133.2(4) . . . . ?
C65 C55 C54 C53 0.6(6) . . . . ?
C65 C66 C67 C50 178.9(4) . . . . ?
C65 C66 C67 C68 -4.4(7) . . . . ?
C42 C17 C18 N19 -179.3(3) . . . . ?
C42 C17 C18 C26 1.2(6) . . . . ?
C42 C17 B16 C46 174.7(4) . . . . ?
C42 C17 B16 C5 -2.6(7) . . . . ?
C6 C5 B16 C17 -1.7(7) . . . . ?
C6 C5 B16 C46 -179.1(4) . . . . ?
C41 C36 C37 C38 -178.0(4) . . . . ?
C75 C74 C79 N80 179.8(4) . . . . ?
C75 C74 C79 C78 0.0(6) . . . . ?
C75 C74 B73 C53 0.4(7) . . . . ?
C75 C74 B73 C86 175.6(4) . . . . ?
C75 C76 C77 C78 0.4(6) . . . . ?
C78 C88 C87 N80 2.8(4) . . . . ?
C78 C88 C87 C92 -171.3(4) . . . . ?
C78 C88 C89 C90 173.1(4) . . . . ?
C68 C47 C48 C49 -1.2(7) . . . . ?
C79 N80 C81 C86 -14.3(5) . . . . ?
C79 N80 C81 C82 162.7(4) . . . . ?
C79 N80 C87 C88 -4.1(4) . . . . ?
C79 N80 C87 C92 169.2(4) . . . . ?
C79 C74 C75 C76 0.4(6) . . . . ?
C79 C74 B73 C53 179.6(4) . . . . ?
C79 C74 B73 C86 -5.3(5) . . . . ?
C79 C78 C88 C87 -0.6(4) . . . . ?
C79 C78 C88 C89 -176.1(4) . . . . ?
C79 C78 C77 C76 -0.1(6) . . . . ?
C49 C50 C67 C66 174.1(3) . . . . ?
C49 C50 C67 C68 -3.2(5) . . . . ?
C85 N51 C52 C53 -5.7(5) . . . . ?
C85 N51 C52 C66 174.6(3) . . . . ?
C85 N51 C50 C67 -174.9(3) . . . . ?
C85 N51 C50 C49 11.2(6) . . . . ?
C85 C86 C81 N80 -177.7(3) . . . . ?
C85 C86 C81 C82 5.4(6) . . . . ?
C85 C86 B73 C53 3.3(5) . . . . ?
C85 C86 B73 C74 -172.5(3) . . . . ?
C85 C84 C83 C82 1.0(9) . . . . ?
C40 C35 C36 C37 1.2(5) . . . . ?
C40 C35 C36 C41 179.1(3) . . . . ?
C60 C59 C64 C63 1.2(6) . . . . ?
C60 C61 C62 C63 -1.5(7) . . . . ?
C64 C59 C60 C61 -2.2(6) . . . . ?
C64 C63 C62 C61 0.5(7) . . . . ?
C81 N80 C79 C74 9.9(6) . . . . ?
C81 N80 C79 C78 -170.2(3) . . . . ?
C81 N80 C87 C88 169.3(4) . . . . ?
C81 N80 C87 C92 -17.4(7) . . . . ?
C81 C86 C85 N51 178.3(3) . . . . ?
C81 C86 C85 C84 -6.5(6) . . . . ?
C81 C86 B73 C53 176.3(3) . . . . ?
C81 C86 B73 C74 0.5(5) . . . . ?
C81 C82 C83 C84 -2.1(8) . . . . ?
C88 C78 C79 N80 -2.0(4) . . . . ?
C88 C78 C79 C74 177.9(4) . . . . ?
C88 C78 C77 C76 -177.4(4) . . . . ?
C88 C87 C92 C91 -4.6(6) . . . . ?
C88 C89 C90 C91 -1.0(7) . . . . ?
C87 N80 C79 C74 -176.1(4) . . . . ?
C87 N80 C79 C78 3.7(4) . . . . ?
C87 N80 C81 C86 173.2(4) . . . . ?
C87 N80 C81 C82 -9.9(6) . . . . ?
C87 C88 C89 C90 -1.9(6) . . . . ?
C87 C92 C91 C90 1.7(7) . . . . ?
C25 C20 C21 C26 -174.9(4) . . . . ?
C25 C20 C21 C22 2.2(5) . . . . ?
C77 C78 C79 N80 180.0(3) . . . . ?
C77 C78 C79 C74 -0.1(6) . . . . ?
C77 C78 C88 C87 177.0(4) . . . . ?
C77 C78 C88 C89 1.5(8) . . . . ?
C89 C88 C87 N80 178.9(4) . . . . ?
C89 C88 C87 C92 4.8(6) . . . . ?
C89 C90 C91 C92 1.2(7) . . . . ?
B16 C17 C18 N19 -0.7(5) . . . . ?
B16 C17 C18 C26 179.8(4) . . . . ?
B16 C17 C42 C41 -178.3(4) . . . . ?
B16 C46 C43 N19 3.8(5) . . . . ?
B16 C46 C43 C44 -173.1(4) . . . . ?
B16 C46 C2 N3 -1.9(5) . . . . ?
B16 C46 C2 C1 178.5(4) . . . . ?
B16 C5 C6 C7 176.1(4) . . . . ?
B73 C53 C54 C55 178.5(4) . . . . ?
B73 C74 C75 C76 179.6(4) . . . . ?
B73 C74 C79 N80 0.5(6) . . . . ?
B73 C74 C79 C78 -179.3(3) . . . . ?
B73 C86 C85 N51 -8.3(5) . . . . ?
B73 C86 C85 C84 166.9(4) . . . . ?
B73 C86 C81 N80 9.0(5) . . . . ?
B73 C86 C81 C82 -167.9(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
