# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_hs_1473_150k_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2157582'
loop_
_audit_author_name
_audit_author_address
'shuang he'
;Sichuan University
China
;
_audit_update_record             
;
2022-03-10 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 B N3'
_chemical_formula_sum            'C48 H30 B N3'
_chemical_formula_weight         659.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.234(2)
_cell_length_b                   19.457(3)
_cell_length_c                   12.568(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.195(7)
_cell_angle_gamma                90
_cell_volume                     3425.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6493
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      27.451
_cell_measurement_theta_min      2.549
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1442 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8244.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23395
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.951
_diffrn_ambient_temperature      151.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                5750
_reflns_number_total             7804
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.026
_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)+(0.0402P)²+1.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C50(H50), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38),
 C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49)
;
_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
N1 N 0.70557(9) 0.84553(7) 0.65733(11) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.37390(9) 0.77733(6) 0.35931(11) 0.0209(3) Uani 1 1 d . . . . .
N3 N 0.28620(9) 0.49890(6) 0.26910(12) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.74194(15) 0.91676(11) 0.97327(17) 0.0426(5) Uani 1 1 d . . . . .
H1 H 0.7535 0.9337 1.0453 0.051 Uiso 1 1 calc R U . . .
C50 C 0.64856(14) 0.91312(10) 0.91610(16) 0.0365(4) Uani 1 1 d . . . . .
H50 H 0.5974 0.9265 0.9509 0.044 Uiso 1 1 calc R U . . .
C3 C 0.62850(12) 0.89057(8) 0.81018(15) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.5647 0.8885 0.7720 0.034 Uiso 1 1 calc R U . . .
C4 C 0.70497(11) 0.87092(8) 0.76120(14) 0.0241(3) Uani 1 1 d . . . . .
C5 C 0.62339(11) 0.82968(8) 0.57873(13) 0.0230(3) Uani 1 1 d . . . . .
C6 C 0.61872(11) 0.76830(8) 0.52113(13) 0.0239(3) Uani 1 1 d . . . . .
H6 H 0.6714 0.7376 0.5315 0.029 Uiso 1 1 calc R U . . .
C7 C 0.53742(11) 0.75254(8) 0.44931(14) 0.0239(3) Uani 1 1 d . . . . .
H7 H 0.5357 0.7115 0.4080 0.029 Uiso 1 1 calc R U . . .
C8 C 0.45691(11) 0.79506(8) 0.43496(13) 0.0213(3) Uani 1 1 d . . . . .
C9 C 0.35250(11) 0.70716(8) 0.33509(13) 0.0216(3) Uani 1 1 d . . . . .
C10 C 0.38092(11) 0.65632(8) 0.41328(14) 0.0244(3) Uani 1 1 d . . . . .
H10 H 0.4161 0.6690 0.4819 0.029 Uiso 1 1 calc R U . . .
C11 C 0.35868(11) 0.58849(8) 0.39218(14) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.3785 0.5545 0.4458 0.031 Uiso 1 1 calc R U . . .
C12 C 0.30680(11) 0.56961(8) 0.29161(14) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.35401(12) 0.44663(8) 0.27982(13) 0.0240(3) Uani 1 1 d . . . . .
C14 C 0.30702(12) 0.38325(8) 0.25737(14) 0.0259(4) Uani 1 1 d . . . . .
C15 C 0.36102(14) 0.32333(9) 0.26161(15) 0.0319(4) Uani 1 1 d . . . . .
H15 H 0.3307 0.2801 0.2457 0.038 Uiso 1 1 calc R U . . .
C16 C 0.45907(14) 0.32750(9) 0.28928(15) 0.0348(4) Uani 1 1 d . . . . .
H16 H 0.4962 0.2867 0.2938 0.042 Uiso 1 1 calc R U . . .
C17 C 0.03648(16) 0.38783(12) 0.2004(3) 0.0681(8) Uani 1 1 d . . . . .
H17 H -0.0196 0.3605 0.1859 0.082 Uiso 1 1 calc R U . . .
C18 C 0.02846(15) 0.45909(12) 0.2073(3) 0.0681(8) Uani 1 1 d . . . . .
H18 H -0.0333 0.4792 0.1975 0.082 Uiso 1 1 calc R U . . .
C19 C 0.10729(13) 0.50118(10) 0.2278(2) 0.0448(5) Uani 1 1 d . . . . .
H19 H 0.1012 0.5497 0.2322 0.054 Uiso 1 1 calc R U . . .
C20 C 0.19599(12) 0.46966(9) 0.24178(15) 0.0288(4) Uani 1 1 d . . . . .
C21 C 0.29432(11) 0.68929(8) 0.23600(13) 0.0220(3) Uani 1 1 d . . . . .
C22 C 0.27402(11) 0.61930(8) 0.21596(14) 0.0234(3) Uani 1 1 d . . . . .
H22 H 0.2369 0.6059 0.1487 0.028 Uiso 1 1 calc R U . . .
C23 C 0.25314(10) 0.74282(8) 0.15838(13) 0.0220(3) Uani 1 1 d . . . . .
C24 C 0.21211(11) 0.72664(9) 0.05138(14) 0.0269(4) Uani 1 1 d . . . . .
H24 H 0.2128 0.6804 0.0272 0.032 Uiso 1 1 calc R U . . .
C25 C 0.17089(12) 0.77681(9) -0.01907(14) 0.0303(4) Uani 1 1 d . . . . .
H25 H 0.1424 0.7650 -0.0909 0.036 Uiso 1 1 calc R U . . .
C26 C 0.17097(12) 0.84492(9) 0.01504(15) 0.0315(4) Uani 1 1 d . . . . .
H26 H 0.1429 0.8797 -0.0334 0.038 Uiso 1 1 calc R U . . .
C27 C 0.21205(11) 0.86154(9) 0.11940(15) 0.0282(4) Uani 1 1 d . . . . .
H27 H 0.2125 0.9083 0.1414 0.034 Uiso 1 1 calc R U . . .
C28 C 0.25342(11) 0.81186(8) 0.19474(14) 0.0231(3) Uani 1 1 d . . . . .
B29 B 0.31132(12) 0.82987(9) 0.30793(16) 0.0227(4) Uani 1 1 d . . . . .
C30 C 0.31139(11) 0.89747(8) 0.37317(14) 0.0228(3) Uani 1 1 d . . . . .
C31 C 0.23460(12) 0.94394(8) 0.35450(15) 0.0280(4) Uani 1 1 d . . . . .
H31 H 0.1848 0.9368 0.2944 0.034 Uiso 1 1 calc R U . . .
C32 C 0.22970(12) 0.99973(8) 0.42121(16) 0.0300(4) Uani 1 1 d . . . . .
H32 H 0.1769 1.0303 0.4072 0.036 Uiso 1 1 calc R U . . .
C33 C 0.30234(12) 1.01095(8) 0.50892(15) 0.0276(4) Uani 1 1 d . . . . .
H33 H 0.2997 1.0497 0.5542 0.033 Uiso 1 1 calc R U . . .
C34 C 0.37820(11) 0.96616(8) 0.53057(14) 0.0248(3) Uani 1 1 d . . . . .
H34 H 0.4274 0.9742 0.5909 0.030 Uiso 1 1 calc R U . . .
C35 C 0.38347(11) 0.90877(8) 0.46437(13) 0.0213(3) Uani 1 1 d . . . . .
C36 C 0.46290(11) 0.85920(8) 0.48755(13) 0.0212(3) Uani 1 1 d . . . . .
C37 C 0.54758(11) 0.87518(8) 0.55922(13) 0.0223(3) Uani 1 1 d . . . . .
H37 H 0.5529 0.9183 0.5952 0.027 Uiso 1 1 calc R U . . .
C38 C 0.81742(14) 0.89591(10) 0.92589(16) 0.0396(5) Uani 1 1 d . . . . .
H38 H 0.8809 0.8974 0.9652 0.047 Uiso 1 1 calc R U . . .
C39 C 0.79923(12) 0.87251(9) 0.81933(15) 0.0287(4) Uani 1 1 d . . . . .
C40 C 0.85954(12) 0.84583(8) 0.74764(15) 0.0287(4) Uani 1 1 d . . . . .
C41 C 0.95809(12) 0.83514(10) 0.76048(18) 0.0387(5) Uani 1 1 d . . . . .
H41 H 0.9987 0.8454 0.8270 0.046 Uiso 1 1 calc R U . . .
C42 C 0.99462(13) 0.80949(11) 0.67440(19) 0.0463(5) Uani 1 1 d . . . . .
H42 H 1.0612 0.8008 0.6823 0.056 Uiso 1 1 calc R U . . .
C43 C 0.93582(14) 0.79603(11) 0.57600(19) 0.0452(5) Uani 1 1 d . . . . .
H43 H 0.9634 0.7793 0.5175 0.054 Uiso 1 1 calc R U . . .
C44 C 0.83770(13) 0.80642(10) 0.56095(17) 0.0365(4) Uani 1 1 d . . . . .
H44 H 0.7979 0.7976 0.4933 0.044 Uiso 1 1 calc R U . . .
C45 C 0.80026(11) 0.83032(8) 0.64919(14) 0.0260(4) Uani 1 1 d . . . . .
C46 C 0.45292(12) 0.45143(9) 0.30564(14) 0.0285(4) Uani 1 1 d . . . . .
H46 H 0.4839 0.4946 0.3192 0.034 Uiso 1 1 calc R U . . .
C47 C 0.50439(13) 0.39077(9) 0.31075(15) 0.0329(4) Uani 1 1 d . . . . .
H47 H 0.5720 0.3923 0.3293 0.040 Uiso 1 1 calc R U . . .
C48 C 0.20617(12) 0.39781(8) 0.23460(15) 0.0296(4) Uani 1 1 d . . . . .
C49 C 0.12448(15) 0.35676(10) 0.2144(2) 0.0467(5) Uani 1 1 d . . . . .
H49 H 0.1297 0.3082 0.2104 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.397(2) . ?
N1 C5 1.425(2) . ?
N1 C45 1.401(2) . ?
N2 C8 1.4218(19) . ?
N2 C9 1.4201(19) . ?
N2 B29 1.433(2) . ?
N3 C12 1.4246(19) . ?
N3 C13 1.392(2) . ?
N3 C20 1.391(2) . ?
C1 H1 0.9500 . ?
C1 C50 1.396(3) . ?
C1 C38 1.379(3) . ?
C50 H50 0.9500 . ?
C50 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(2) . ?
C4 C39 1.410(2) . ?
C5 C6 1.392(2) . ?
C5 C37 1.384(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(2) . ?
C8 C36 1.408(2) . ?
C9 C10 1.403(2) . ?
C9 C21 1.411(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(2) . ?
C12 C22 1.378(2) . ?
C13 C14 1.408(2) . ?
C13 C46 1.391(2) . ?
C14 C15 1.392(2) . ?
C14 C48 1.441(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C47 1.394(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(3) . ?
C17 C49 1.374(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(2) . ?
C20 C48 1.410(2) . ?
C21 C22 1.406(2) . ?
C21 C23 1.476(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(2) . ?
C23 C28 1.419(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.407(2) . ?
C28 B29 1.553(2) . ?
B29 C30 1.550(2) . ?
C30 C31 1.406(2) . ?
C30 C35 1.414(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(2) . ?
C35 C36 1.475(2) . ?
C36 C37 1.406(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.395(3) . ?
C39 C40 1.446(3) . ?
C40 C41 1.399(2) . ?
C40 C45 1.402(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(2) . ?
C49 H49 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
C4 N1 C5 125.75(14) . . ?
C4 N1 C45 107.93(13) . . ?
C45 N1 C5 125.87(14) . . ?
C8 N2 B29 120.34(13) . . ?
C9 N2 C8 119.87(12) . . ?
C9 N2 B29 119.79(13) . . ?
C13 N3 C12 124.86(13) . . ?
C20 N3 C12 126.35(13) . . ?
C20 N3 C13 108.60(13) . . ?
C50 C1 H1 119.8 . . ?
C38 C1 H1 119.8 . . ?
C38 C1 C50 120.43(19) . . ?
C1 C50 H50 119.1 . . ?
C3 C50 C1 121.81(18) . . ?
C3 C50 H50 119.1 . . ?
C50 C3 H3 121.1 . . ?
C50 C3 C4 117.86(16) . . ?
C4 C3 H3 121.1 . . ?
N1 C4 C39 109.23(15) . . ?
C3 C4 N1 130.03(15) . . ?
C3 C4 C39 120.70(16) . . ?
C6 C5 N1 120.27(14) . . ?
C37 C5 N1 120.21(14) . . ?
C37 C5 C6 119.52(14) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.45(14) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 121.97(15) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 N2 120.50(14) . . ?
C7 C8 C36 118.92(14) . . ?
C36 C8 N2 120.21(13) . . ?
C10 C9 N2 120.23(14) . . ?
C10 C9 C21 119.73(14) . . ?
C21 C9 N2 119.74(14) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.99(15) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.68(15) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 N3 119.43(14) . . ?
C22 C12 N3 120.52(15) . . ?
C22 C12 C11 120.03(14) . . ?
N3 C13 C14 108.90(14) . . ?
C46 C13 N3 129.00(14) . . ?
C46 C13 C14 122.08(15) . . ?
C13 C14 C48 106.79(14) . . ?
C15 C14 C13 119.11(16) . . ?
C15 C14 C48 134.10(16) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.17(16) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C47 120.90(16) . . ?
C47 C16 H16 119.6 . . ?
C18 C17 H17 119.6 . . ?
C49 C17 H17 119.6 . . ?
C49 C17 C18 120.81(19) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 121.5 . . ?
C18 C19 C20 117.03(18) . . ?
C20 C19 H19 121.5 . . ?
N3 C20 C48 108.70(14) . . ?
C19 C20 N3 129.08(16) . . ?
C19 C20 C48 122.15(16) . . ?
C9 C21 C23 120.78(14) . . ?
C22 C21 C9 117.82(14) . . ?
C22 C21 C23 121.36(14) . . ?
C12 C22 C21 121.48(15) . . ?
C12 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C21 121.62(14) . . ?
C24 C23 C28 119.86(15) . . ?
C28 C23 C21 118.50(14) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.96(16) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.97(16) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.59(16) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.43(16) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 B29 118.66(14) . . ?
C27 C28 C23 117.17(15) . . ?
C27 C28 B29 123.53(14) . . ?
N2 B29 C28 116.03(14) . . ?
N2 B29 C30 115.15(15) . . ?
C30 B29 C28 128.82(14) . . ?
C31 C30 B29 122.00(15) . . ?
C31 C30 C35 117.80(15) . . ?
C35 C30 B29 119.57(14) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.71(16) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.67(15) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.34(15) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.61(16) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C36 118.63(14) . . ?
C34 C35 C30 119.84(14) . . ?
C34 C35 C36 121.53(15) . . ?
C8 C36 C35 120.41(14) . . ?
C37 C36 C8 118.08(14) . . ?
C37 C36 C35 121.47(14) . . ?
C5 C37 C36 121.69(14) . . ?
C5 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C1 C38 H38 120.5 . . ?
C1 C38 C39 118.98(17) . . ?
C39 C38 H38 120.5 . . ?
C4 C39 C40 106.54(15) . . ?
C38 C39 C4 120.18(17) . . ?
C38 C39 C40 133.27(16) . . ?
C41 C40 C39 132.47(17) . . ?
C41 C40 C45 120.30(17) . . ?
C45 C40 C39 107.23(14) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 C40 118.34(18) . . ?
C42 C41 H41 120.8 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.11(18) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.7(2) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 121.4 . . ?
C43 C44 C45 117.19(18) . . ?
C45 C44 H44 121.4 . . ?
N1 C45 C40 109.06(15) . . ?
C44 C45 N1 129.59(16) . . ?
C44 C45 C40 121.30(16) . . ?
C13 C46 H46 121.3 . . ?
C47 C46 C13 117.32(16) . . ?
C47 C46 H46 121.3 . . ?
C16 C47 H47 119.3 . . ?
C46 C47 C16 121.40(17) . . ?
C46 C47 H47 119.3 . . ?
C20 C48 C14 106.99(14) . . ?
C49 C48 C14 133.77(16) . . ?
C49 C48 C20 119.14(17) . . ?
C17 C49 C48 118.85(19) . . ?
C17 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?

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
N1 C4 C39 C38 -179.89(16) . . . . ?
N1 C4 C39 C40 -0.87(18) . . . . ?
N1 C5 C6 C7 177.13(15) . . . . ?
N1 C5 C37 C36 -175.72(15) . . . . ?
N2 C8 C36 C35 -0.3(2) . . . . ?
N2 C8 C36 C37 -178.13(14) . . . . ?
N2 C9 C10 C11 178.30(15) . . . . ?
N2 C9 C21 C22 -179.24(14) . . . . ?
N2 C9 C21 C23 -1.7(2) . . . . ?
N2 B29 C30 C31 -158.06(16) . . . . ?
N2 B29 C30 C35 12.6(2) . . . . ?
N3 C12 C22 C21 -179.33(14) . . . . ?
N3 C13 C14 C15 179.10(15) . . . . ?
N3 C13 C14 C48 -1.40(19) . . . . ?
N3 C13 C46 C47 -179.77(17) . . . . ?
N3 C20 C48 C14 -0.7(2) . . . . ?
N3 C20 C48 C49 176.15(18) . . . . ?
C1 C50 C3 C4 0.3(3) . . . . ?
C1 C38 C39 C4 0.5(3) . . . . ?
C1 C38 C39 C40 -178.17(19) . . . . ?
C50 C1 C38 C39 1.3(3) . . . . ?
C50 C3 C4 N1 178.93(16) . . . . ?
C50 C3 C4 C39 1.6(2) . . . . ?
C3 C4 C39 C38 -2.0(3) . . . . ?
C3 C4 C39 C40 176.99(15) . . . . ?
C4 N1 C5 C6 -134.02(17) . . . . ?
C4 N1 C5 C37 45.9(2) . . . . ?
C4 N1 C45 C40 0.15(18) . . . . ?
C4 N1 C45 C44 -177.27(18) . . . . ?
C4 C39 C40 C41 -179.84(19) . . . . ?
C4 C39 C40 C45 0.95(19) . . . . ?
C5 N1 C4 C3 -4.5(3) . . . . ?
C5 N1 C4 C39 173.11(14) . . . . ?
C5 N1 C45 C40 -172.49(15) . . . . ?
C5 N1 C45 C44 10.1(3) . . . . ?
C5 C6 C7 C8 -2.6(3) . . . . ?
C6 C5 C37 C36 4.2(2) . . . . ?
C6 C7 C8 N2 179.66(15) . . . . ?
C6 C7 C8 C36 6.6(2) . . . . ?
C7 C8 C36 C35 172.78(15) . . . . ?
C7 C8 C36 C37 -5.0(2) . . . . ?
C8 N2 C9 C10 29.7(2) . . . . ?
C8 N2 C9 C21 -156.61(14) . . . . ?
C8 N2 B29 C28 152.74(14) . . . . ?
C8 N2 B29 C30 -26.8(2) . . . . ?
C8 C36 C37 C5 -0.2(2) . . . . ?
C9 N2 C8 C7 28.9(2) . . . . ?
C9 N2 C8 C36 -158.09(15) . . . . ?
C9 N2 B29 C28 -27.7(2) . . . . ?
C9 N2 B29 C30 152.72(14) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C9 C21 C22 C12 2.2(2) . . . . ?
C9 C21 C23 C24 166.63(15) . . . . ?
C9 C21 C23 C28 -15.0(2) . . . . ?
C10 C9 C21 C22 -5.5(2) . . . . ?
C10 C9 C21 C23 171.98(14) . . . . ?
C10 C11 C12 N3 178.27(15) . . . . ?
C10 C11 C12 C22 -3.3(2) . . . . ?
C11 C12 C22 C21 2.2(2) . . . . ?
C12 N3 C13 C14 176.21(15) . . . . ?
C12 N3 C13 C46 -5.1(3) . . . . ?
C12 N3 C20 C19 1.6(3) . . . . ?
C12 N3 C20 C48 -175.30(16) . . . . ?
C13 N3 C12 C11 -53.7(2) . . . . ?
C13 N3 C12 C22 127.80(18) . . . . ?
C13 N3 C20 C19 176.7(2) . . . . ?
C13 N3 C20 C48 -0.2(2) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C13 C14 C48 C20 1.3(2) . . . . ?
C13 C14 C48 C49 -174.9(2) . . . . ?
C13 C46 C47 C16 1.0(3) . . . . ?
C14 C13 C46 C47 -1.3(3) . . . . ?
C14 C15 C16 C47 -1.3(3) . . . . ?
C14 C48 C49 C17 176.8(2) . . . . ?
C15 C14 C48 C20 -179.33(19) . . . . ?
C15 C14 C48 C49 4.5(4) . . . . ?
C15 C16 C47 C46 0.3(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C17 C49 C48 -0.6(4) . . . . ?
C18 C19 C20 N3 -176.0(2) . . . . ?
C18 C19 C20 C48 0.5(3) . . . . ?
C19 C20 C48 C14 -177.83(19) . . . . ?
C19 C20 C48 C49 -1.0(3) . . . . ?
C20 N3 C12 C11 120.64(19) . . . . ?
C20 N3 C12 C22 -57.8(2) . . . . ?
C20 N3 C13 C14 1.00(19) . . . . ?
C20 N3 C13 C46 179.65(18) . . . . ?
C20 C48 C49 C17 1.0(3) . . . . ?
C21 C9 C10 C11 4.6(2) . . . . ?
C21 C23 C24 C25 177.65(15) . . . . ?
C21 C23 C28 C27 -178.84(14) . . . . ?
C21 C23 C28 B29 9.9(2) . . . . ?
C22 C21 C23 C24 -15.9(2) . . . . ?
C22 C21 C23 C28 162.46(15) . . . . ?
C23 C21 C22 C12 -175.31(15) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C23 C28 B29 N2 10.6(2) . . . . ?
C23 C28 B29 C30 -169.88(16) . . . . ?
C24 C23 C28 C27 -0.4(2) . . . . ?
C24 C23 C28 B29 -171.64(14) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
C26 C27 C28 C23 1.2(2) . . . . ?
C26 C27 C28 B29 172.01(16) . . . . ?
C27 C28 B29 N2 -160.01(15) . . . . ?
C27 C28 B29 C30 19.5(3) . . . . ?
C28 C23 C24 C25 -0.7(2) . . . . ?
C28 B29 C30 C31 22.4(3) . . . . ?
C28 B29 C30 C35 -166.90(16) . . . . ?
B29 N2 C8 C7 -151.52(16) . . . . ?
B29 N2 C8 C36 21.5(2) . . . . ?
B29 N2 C9 C10 -149.83(16) . . . . ?
B29 N2 C9 C21 23.8(2) . . . . ?
B29 C30 C31 C32 172.01(16) . . . . ?
B29 C30 C35 C34 -173.08(15) . . . . ?
B29 C30 C35 C36 6.8(2) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C30 C35 C36 C8 -13.5(2) . . . . ?
C30 C35 C36 C37 164.28(15) . . . . ?
C31 C30 C35 C34 -2.0(2) . . . . ?
C31 C30 C35 C36 177.86(14) . . . . ?
C31 C32 C33 C34 -1.1(3) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 C30 1.4(2) . . . . ?
C33 C34 C35 C36 -178.51(15) . . . . ?
C34 C35 C36 C8 166.42(15) . . . . ?
C34 C35 C36 C37 -15.8(2) . . . . ?
C35 C30 C31 C32 1.2(2) . . . . ?
C35 C36 C37 C5 -178.01(15) . . . . ?
C37 C5 C6 C7 -2.8(2) . . . . ?
C38 C1 C50 C3 -1.8(3) . . . . ?
C38 C39 C40 C41 -1.0(3) . . . . ?
C38 C39 C40 C45 179.78(19) . . . . ?
C39 C40 C41 C42 -178.89(19) . . . . ?
C39 C40 C45 N1 -0.68(19) . . . . ?
C39 C40 C45 C44 176.99(16) . . . . ?
C40 C41 C42 C43 1.6(3) . . . . ?
C41 C40 C45 N1 179.99(15) . . . . ?
C41 C40 C45 C44 -2.3(3) . . . . ?
C41 C42 C43 C44 -1.4(3) . . . . ?
C42 C43 C44 C45 -0.6(3) . . . . ?
C43 C44 C45 N1 179.63(18) . . . . ?
C43 C44 C45 C40 2.5(3) . . . . ?
C45 N1 C4 C3 -177.13(16) . . . . ?
C45 N1 C4 C39 0.47(18) . . . . ?
C45 N1 C5 C6 37.3(2) . . . . ?
C45 N1 C5 C37 -142.75(16) . . . . ?
C45 C40 C41 C42 0.2(3) . . . . ?
C46 C13 C14 C15 0.3(3) . . . . ?
C46 C13 C14 C48 179.84(16) . . . . ?
C48 C14 C15 C16 -178.37(19) . . . . ?
C49 C17 C18 C19 0.2(5) . . . . ?

_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_mo_hs_1473_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2157583'
loop_
_audit_author_name
_audit_author_address
'shuang he'
;Sichuan University
China
;
_audit_update_record             
;
2022-03-10 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 B N3'
_chemical_formula_sum            'C54 H42 B N3'
_chemical_formula_weight         743.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.5838(11)
_cell_length_b                   9.1201(4)
_cell_length_c                   19.3361(9)
_cell_angle_alpha                90
_cell_angle_beta                 124.5860(10)
_cell_angle_gamma                90
_cell_volume                     4004.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      24.306
_cell_measurement_theta_min      2.406
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8852.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34785
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                2819
_reflns_number_total             4587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.029
_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)+(0.0444P)²+1.2340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C29(H29), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14), C18(H18),
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_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
N1 N 0.66486(5) 0.55700(14) 0.54917(7) 0.0443(3) Uani 1 1 d . . . . .
N2 N 0.5000 0.25571(17) 0.2500 0.0367(4) Uani 1 2 d S T P . .
C1 C 0.61475(9) 0.6993(2) 0.70535(13) 0.0711(6) Uani 1 1 d . . . . .
H1 H 0.6043 0.7302 0.7410 0.085 Uiso 1 1 calc R U . . .
C29 C 0.66745(9) 0.7427(2) 0.71958(11) 0.0631(5) Uani 1 1 d . . . . .
H29 H 0.6921 0.8033 0.7652 0.076 Uiso 1 1 calc R U . . .
C3 C 0.68509(7) 0.69907(16) 0.66827(10) 0.0454(4) Uani 1 1 d . . . . .
C4 C 0.64732(6) 0.60617(16) 0.60106(9) 0.0390(3) Uani 1 1 d . . . . .
C5 C 0.62389(6) 0.47889(17) 0.47344(9) 0.0416(4) Uani 1 1 d . . . . .
C6 C 0.60746(6) 0.33777(17) 0.47586(9) 0.0429(4) Uani 1 1 d . . . . .
H6 H 0.6247 0.2919 0.5277 0.052 Uiso 1 1 calc R U . . .
C7 C 0.56569(6) 0.26051(16) 0.40317(9) 0.0374(3) Uani 1 1 d . . . . .
C8 C 0.54090(6) 0.33205(15) 0.32540(8) 0.0361(3) Uani 1 1 d . . . . .
C9 C 0.56163(6) 0.47125(16) 0.32386(9) 0.0424(4) Uani 1 1 d . . . . .
H9 H 0.5479 0.5149 0.2724 0.051 Uiso 1 1 calc R U . . .
C10 C 0.60173(6) 0.54495(17) 0.39652(9) 0.0444(4) Uani 1 1 d . . . . .
H10 H 0.6139 0.6387 0.3941 0.053 Uiso 1 1 calc R U . . .
C11 C 0.72503(6) 0.55245(16) 0.58072(9) 0.0423(4) Uani 1 1 d . . . . .
C12 C 0.76418(6) 0.64299(17) 0.64803(10) 0.0467(4) Uani 1 1 d . . . . .
C13 C 0.82336(8) 0.6310(2) 0.67984(12) 0.0685(5) Uani 1 1 d . . . . .
H13 H 0.8504 0.6886 0.7256 0.082 Uiso 1 1 calc R U . . .
C14 C 0.84339(8) 0.5370(3) 0.64609(14) 0.0799(6) Uani 1 1 d . . . . .
H14 H 0.8835 0.5313 0.6690 0.096 Uiso 1 1 calc R U . . .
C15 C 0.78687(9) 0.8045(3) 0.76844(13) 0.0896(7) Uani 1 1 d . . . . .
H15A H 0.7706 0.8772 0.7856 0.134 Uiso 1 1 calc R U . . .
H15B H 0.8203 0.8447 0.7717 0.134 Uiso 1 1 calc R U . . .
H15C H 0.7990 0.7207 0.8048 0.134 Uiso 1 1 calc R U . . .
C16 C 0.74022(7) 0.75782(18) 0.67792(11) 0.0522(4) Uani 1 1 d . . . . .
C17 C 0.72246(10) 0.8921(2) 0.62019(16) 0.0854(7) Uani 1 1 d . . . . .
H17A H 0.6934 0.8638 0.5632 0.128 Uiso 1 1 calc R U . . .
H17B H 0.7565 0.9302 0.6244 0.128 Uiso 1 1 calc R U . . .
H17C H 0.7064 0.9662 0.6369 0.128 Uiso 1 1 calc R U . . .
C18 C 0.80445(8) 0.4514(2) 0.57876(13) 0.0702(6) Uani 1 1 d . . . . .
H18 H 0.8179 0.3889 0.5551 0.084 Uiso 1 1 calc R U . . .
C19 C 0.74542(7) 0.45800(19) 0.54612(11) 0.0550(4) Uani 1 1 d . . . . .
H19 H 0.7190 0.3991 0.5007 0.066 Uiso 1 1 calc R U . . .
C20 C 0.54939(6) 0.10945(16) 0.40758(10) 0.0414(4) Uani 1 1 d . . . . .
C21 C 0.52000(6) 0.02437(16) 0.33396(10) 0.0423(4) Uani 1 1 d . . . . .
B22 B 0.5000 0.0978(3) 0.2500 0.0402(6) Uani 1 2 d S T P . .
C23 C 0.50397(7) -0.11976(18) 0.33903(12) 0.0545(4) Uani 1 1 d . . . . .
H23 H 0.4835 -0.1770 0.2907 0.065 Uiso 1 1 calc R U . . .
C24 C 0.51807(8) -0.1775(2) 0.41399(13) 0.0634(5) Uani 1 1 d . . . . .
H24 H 0.5074 -0.2732 0.4161 0.076 Uiso 1 1 calc R U . . .
C25 C 0.54796(8) -0.0939(2) 0.48586(13) 0.0651(5) Uani 1 1 d . . . . .
H25 H 0.5579 -0.1337 0.5366 0.078 Uiso 1 1 calc R U . . .
C26 C 0.56312(7) 0.04805(19) 0.48284(11) 0.0558(4) Uani 1 1 d . . . . .
H26 H 0.5828 0.1042 0.5316 0.067 Uiso 1 1 calc R U . . .
C27 C 0.57798(8) 0.6108(2) 0.63864(12) 0.0591(5) Uani 1 1 d . . . . .
H27 H 0.5421 0.5821 0.6284 0.071 Uiso 1 1 calc R U . . .
C28 C 0.59382(7) 0.56379(17) 0.58645(10) 0.0474(4) Uani 1 1 d . . . . .
H28 H 0.5686 0.5033 0.5411 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.4118(18) . ?
N1 C5 1.4319(18) . ?
N1 C11 1.4066(18) . ?
N2 C8 1.4198(15) 2_655 ?
N2 C8 1.4197(16) . ?
N2 B22 1.440(3) . ?
C1 H1 0.9300 . ?
C1 C29 1.375(3) . ?
C1 C27 1.364(3) . ?
C29 H29 0.9300 . ?
C29 C3 1.388(2) . ?
C3 C4 1.398(2) . ?
C3 C16 1.521(2) . ?
C4 C28 1.391(2) . ?
C5 C6 1.374(2) . ?
C5 C10 1.384(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(2) . ?
C7 C8 1.4098(19) . ?
C7 C20 1.467(2) . ?
C8 C9 1.400(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(2) . ?
C11 C19 1.391(2) . ?
C12 C13 1.384(2) . ?
C12 C16 1.517(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(3) . ?
C14 H14 0.9300 . ?
C14 C18 1.367(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.531(2) . ?
C16 C17 1.538(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.374(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(2) . ?
C20 C26 1.396(2) . ?
C21 B22 1.5399(18) . ?
C21 C23 1.408(2) . ?
B22 C21 1.5399(18) 2_655 ?
C23 H23 0.9300 . ?
C23 C24 1.375(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.376(2) . ?
C28 H28 0.9300 . ?

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
C4 N1 C5 119.66(12) . . ?
C11 N1 C4 119.80(12) . . ?
C11 N1 C5 118.75(12) . . ?
C8 N2 C8 121.27(16) . 2_655 ?
C8 N2 B22 119.37(8) . . ?
C8 N2 B22 119.36(8) 2_655 . ?
C29 C1 H1 120.2 . . ?
C27 C1 H1 120.2 . . ?
C27 C1 C29 119.58(16) . . ?
C1 C29 H29 118.9 . . ?
C1 C29 C3 122.29(17) . . ?
C3 C29 H29 118.9 . . ?
C29 C3 C4 117.35(15) . . ?
C29 C3 C16 122.90(15) . . ?
C4 C3 C16 119.55(13) . . ?
C3 C4 N1 118.55(13) . . ?
C28 C4 N1 121.31(14) . . ?
C28 C4 C3 120.14(14) . . ?
C6 C5 N1 121.02(14) . . ?
C6 C5 C10 119.42(14) . . ?
C10 C5 N1 119.54(14) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.45(14) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 117.53(13) . . ?
C6 C7 C20 121.27(13) . . ?
C8 C7 C20 121.18(13) . . ?
C7 C8 N2 119.33(13) . . ?
C9 C8 N2 121.27(13) . . ?
C9 C8 C7 119.07(13) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.59(14) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 H10 120.2 . . ?
C9 C10 C5 119.62(14) . . ?
C9 C10 H10 120.2 . . ?
C12 C11 N1 119.02(13) . . ?
C19 C11 N1 120.63(14) . . ?
C19 C11 C12 120.34(14) . . ?
C11 C12 C16 119.35(13) . . ?
C13 C12 C11 117.45(15) . . ?
C13 C12 C16 122.98(15) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.07(18) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.0 . . ?
C18 C14 C13 119.98(17) . . ?
C18 C14 H14 120.0 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C3 C16 C15 111.79(15) . . ?
C3 C16 C17 107.90(14) . . ?
C12 C16 C3 109.37(13) . . ?
C12 C16 C15 111.23(15) . . ?
C12 C16 C17 107.54(15) . . ?
C15 C16 C17 108.86(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 120.1 . . ?
C14 C18 C19 119.87(17) . . ?
C19 C18 H18 120.1 . . ?
C11 C19 H19 119.9 . . ?
C18 C19 C11 120.26(16) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C7 118.64(13) . . ?
C26 C20 C7 121.78(15) . . ?
C26 C20 C21 119.57(14) . . ?
C20 C21 B22 118.90(14) . . ?
C20 C21 C23 117.92(15) . . ?
C23 C21 B22 122.72(15) . . ?
N2 B22 C21 115.77(10) . . ?
N2 B22 C21 115.77(10) . 2_655 ?
C21 B22 C21 128.5(2) . 2_655 ?
C21 C23 H23 119.4 . . ?
C24 C23 C21 121.26(17) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.13(17) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.15(17) . . ?
C26 C25 H25 119.9 . . ?
C20 C26 H26 119.5 . . ?
C25 C26 C20 120.93(18) . . ?
C25 C26 H26 119.5 . . ?
C1 C27 H27 119.9 . . ?
C1 C27 C28 120.19(17) . . ?
C28 C27 H27 119.9 . . ?
C4 C28 H28 119.8 . . ?
C27 C28 C4 120.44(16) . . ?
C27 C28 H28 119.8 . . ?

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
N1 C4 C28 C27 178.84(14) . . . . ?
N1 C5 C6 C7 177.29(13) . . . . ?
N1 C5 C10 C9 -178.83(13) . . . . ?
N1 C11 C12 C13 177.22(15) . . . . ?
N1 C11 C12 C16 -8.0(2) . . . . ?
N1 C11 C19 C18 -178.25(16) . . . . ?
N2 C8 C9 C10 -179.19(13) . . . . ?
C1 C29 C3 C4 -0.9(3) . . . . ?
C1 C29 C3 C16 173.79(17) . . . . ?
C1 C27 C28 C4 -0.1(3) . . . . ?
C29 C1 C27 C28 0.7(3) . . . . ?
C29 C3 C4 N1 -178.37(14) . . . . ?
C29 C3 C4 C28 1.5(2) . . . . ?
C29 C3 C16 C12 151.36(16) . . . . ?
C29 C3 C16 C15 27.7(2) . . . . ?
C29 C3 C16 C17 -91.9(2) . . . . ?
C3 C4 C28 C27 -1.1(2) . . . . ?
C4 N1 C5 C6 -71.65(18) . . . . ?
C4 N1 C5 C10 110.19(16) . . . . ?
C4 N1 C11 C12 -23.5(2) . . . . ?
C4 N1 C11 C19 155.80(15) . . . . ?
C4 C3 C16 C12 -34.0(2) . . . . ?
C4 C3 C16 C15 -157.68(16) . . . . ?
C4 C3 C16 C17 82.66(18) . . . . ?
C5 N1 C4 C3 -171.35(13) . . . . ?
C5 N1 C4 C28 8.8(2) . . . . ?
C5 N1 C11 C12 171.82(14) . . . . ?
C5 N1 C11 C19 -8.9(2) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C5 C6 C7 C20 179.43(13) . . . . ?
C6 C5 C10 C9 3.0(2) . . . . ?
C6 C7 C8 N2 177.70(11) . . . . ?
C6 C7 C8 C9 4.13(19) . . . . ?
C6 C7 C20 C21 -163.27(13) . . . . ?
C6 C7 C20 C26 15.7(2) . . . . ?
C7 C8 C9 C10 -5.7(2) . . . . ?
C7 C20 C21 B22 -6.72(18) . . . . ?
C7 C20 C21 C23 -179.18(12) . . . . ?
C7 C20 C26 C25 -179.41(15) . . . . ?
C8 N2 C8 C7 157.73(13) 2_655 . . . ?
C8 N2 C8 C9 -28.84(10) 2_655 . . . ?
C8 N2 B22 C21 29.53(8) . . . . ?
C8 N2 B22 C21 -150.47(8) 2_655 . . . ?
C8 N2 B22 C21 -150.46(8) . . . 2_655 ?
C8 N2 B22 C21 29.54(8) 2_655 . . 2_655 ?
C8 C7 C20 C21 15.2(2) . . . . ?
C8 C7 C20 C26 -165.87(13) . . . . ?
C8 C9 C10 C5 2.1(2) . . . . ?
C10 C5 C6 C7 -4.5(2) . . . . ?
C11 N1 C4 C3 24.1(2) . . . . ?
C11 N1 C4 C28 -155.83(14) . . . . ?
C11 N1 C5 C6 93.10(17) . . . . ?
C11 N1 C5 C10 -85.07(17) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C11 C12 C16 C3 34.7(2) . . . . ?
C11 C12 C16 C15 158.66(16) . . . . ?
C11 C12 C16 C17 -82.23(18) . . . . ?
C12 C11 C19 C18 1.0(3) . . . . ?
C12 C13 C14 C18 0.1(3) . . . . ?
C13 C12 C16 C3 -150.88(17) . . . . ?
C13 C12 C16 C15 -26.9(2) . . . . ?
C13 C12 C16 C17 92.2(2) . . . . ?
C13 C14 C18 C19 -1.2(3) . . . . ?
C14 C18 C19 C11 0.7(3) . . . . ?
C16 C3 C4 N1 6.7(2) . . . . ?
C16 C3 C4 C28 -173.37(14) . . . . ?
C16 C12 C13 C14 -173.02(19) . . . . ?
C19 C11 C12 C13 -2.0(2) . . . . ?
C19 C11 C12 C16 172.70(15) . . . . ?
C20 C7 C8 N2 -0.81(19) . . . . ?
C20 C7 C8 C9 -174.38(12) . . . . ?
C20 C21 B22 N2 -14.83(13) . . . . ?
C20 C21 B22 C21 165.16(13) . . . 2_655 ?
C20 C21 C23 C24 -1.9(2) . . . . ?
C21 C20 C26 C25 -0.5(2) . . . . ?
C21 C23 C24 C25 0.5(3) . . . . ?
B22 N2 C8 C7 -22.27(13) . . . . ?
B22 N2 C8 C9 151.16(10) . . . . ?
B22 C21 C23 C24 -174.06(13) . . . . ?
C23 C21 B22 N2 157.24(11) . . . . ?
C23 C21 B22 C21 -22.76(11) . . . 2_655 ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C20 -0.9(3) . . . . ?
C26 C20 C21 B22 174.31(12) . . . . ?
C26 C20 C21 C23 1.8(2) . . . . ?
C27 C1 C29 C3 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
