# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hnbi-b_chcl3
_database_code_depnum_ccdc_archive 'CCDC 2150129'
loop_
_audit_author_name
_audit_author_address
'Pradip Gaikwad'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT414_hnbi-b_chcl3        
;
PROBLEM: Short Intra D-H..H-X H2 ..H15 . 1.80 Ang.
RESPONSE: The quality of diffraction data is not good on account of
poorly diffracting crystals
;
# end Validation Reply Form
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        HNBI-B
_chemical_formula_moiety         'C29 H21 B N2 O'
_chemical_formula_sum            'C29 H21 B N2 O'
_chemical_formula_weight         424.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7055(2)
_cell_length_b                   11.9927(2)
_cell_length_c                   16.2739(3)
_cell_angle_alpha                73.0630(10)
_cell_angle_beta                 74.3870(10)
_cell_angle_gamma                88.9400(10)
_cell_volume                     2100.36(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7195
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_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    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate-shaped
_exptl_crystal_F_000             888
_exptl_crystal_preparation       
'Obtained by slow evaporation of CHCl3 in hexane environment.'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         1.361
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8328
_reflns_number_total             11699
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.073
_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)+(0.0634P)²+0.2030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1416
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C21(H21), C20(H20), C19(H19), C15(H15), C14(H14), C13(H13),
 C27(H27), C26(H26), C25(H25), C10(H10), C11(H11), C12(H12), C2(H2B), C3(H3),
 C4(H4B), C5(H5), C22(H22), C23(H23), C29(H29), C28(H28), C13A(H13A),
 C12A(H12A), C11A(H11A), C10A(H10A), C25A(H25A), C26A(H26A), C27A(H27A),
 C21A(H21A), C20A(H20A), C19A(H19A), C14A(H14A), C15A(H15A), C5A(H5A), C4A(H4A),
  C3A(H3A), C2A(H2A), C29A(H29A), C28A(H28A), C23A(H23A), C22A(H22A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'DIRECT METHOD'
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.053
;
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
O2 O 0.42623(9) 0.89670(9) 0.23358(7) 0.0214(2) Uani 1 1 d . . . . .
N2 N 0.56429(11) 0.31055(11) 0.11164(8) 0.0207(3) Uani 1 1 d . . . . .
H2 H 0.519874 0.284953 0.085827 0.025 Uiso 1 1 calc R U . . .
N1 N 0.63083(10) 0.41870(11) 0.17973(8) 0.0189(3) Uani 1 1 d . . . . .
N3 N 0.32341(10) 1.05067(10) 0.28975(8) 0.0173(3) Uani 1 1 d . . . . .
N4 N 0.41254(10) 1.17275(10) 0.33414(8) 0.0191(3) Uani 1 1 d . . . . .
H4 H 0.464896 1.203201 0.350897 0.023 Uiso 1 1 calc R U . . .
C21 C 0.38883(15) 0.38861(15) 0.50480(11) 0.0281(4) Uani 1 1 d . . . . .
H21 H 0.338949 0.361100 0.562586 0.034 Uiso 1 1 calc R U . . .
C20 C 0.37576(14) 0.49747(15) 0.44992(11) 0.0264(4) Uani 1 1 d . . . . .
H20 H 0.317757 0.544004 0.471253 0.032 Uiso 1 1 calc R U . . .
C19 C 0.44899(13) 0.53770(14) 0.36295(10) 0.0230(3) Uani 1 1 d . . . . .
H19 H 0.439251 0.611418 0.327250 0.028 Uiso 1 1 calc R U . . .
C18 C 0.53688(12) 0.47057(13) 0.32756(10) 0.0197(3) Uani 1 1 d . . . . .
B1 B 0.62380(15) 0.51914(15) 0.22771(11) 0.0191(3) Uani 1 1 d . . . . .
C9 C 0.47833(12) 0.59524(13) 0.14332(9) 0.0181(3) Uani 1 1 d . . . . .
C8 C 0.45597(12) 0.48839(13) 0.13049(9) 0.0177(3) Uani 1 1 d . . . . .
C17 C 0.35223(13) 0.46923(13) 0.10311(9) 0.0191(3) Uani 1 1 d . . . . .
C15 C 0.31685(13) 0.36193(14) 0.09458(10) 0.0222(3) Uani 1 1 d . . . . .
H15 H 0.361863 0.297781 0.107697 0.027 Uiso 1 1 calc R U . . .
C14 C 0.21775(14) 0.35043(15) 0.06743(11) 0.0268(4) Uani 1 1 d . . . . .
H14 H 0.196794 0.278796 0.062374 0.032 Uiso 1 1 calc R U . . .
C13 C 0.14760(14) 0.44477(15) 0.04721(11) 0.0290(4) Uani 1 1 d . . . . .
H13 H 0.081789 0.436725 0.027202 0.035 Uiso 1 1 calc R U . . .
C27 C 0.97366(14) 0.66497(15) 0.21978(12) 0.0308(4) Uani 1 1 d . . . . .
H27 H 1.046468 0.696707 0.218043 0.037 Uiso 1 1 calc R U . . .
C26 C 0.90771(14) 0.58266(15) 0.29621(12) 0.0293(4) Uani 1 1 d . . . . .
H26 H 0.936108 0.558958 0.346368 0.035 Uiso 1 1 calc R U . . .
C25 C 0.79967(14) 0.53551(14) 0.29827(11) 0.0244(3) Uani 1 1 d . . . . .
H25 H 0.756615 0.480392 0.350329 0.029 Uiso 1 1 calc R U . . .
C24 C 0.75289(13) 0.56797(13) 0.22457(10) 0.0199(3) Uani 1 1 d . . . . .
C10 C 0.40370(13) 0.68834(13) 0.12389(10) 0.0211(3) Uani 1 1 d . . . . .
H10 H 0.421132 0.760573 0.129639 0.025 Uiso 1 1 calc R U . . .
C11 C 0.30698(13) 0.67183(14) 0.09694(10) 0.0226(3) Uani 1 1 d . . . . .
H11 H 0.258088 0.733158 0.085552 0.027 Uiso 1 1 calc R U . . .
C16 C 0.27802(13) 0.56382(14) 0.08556(10) 0.0214(3) Uani 1 1 d . . . . .
C12 C 0.17691(14) 0.54889(15) 0.05718(11) 0.0271(4) Uani 1 1 d . . . . .
H12 H 0.129343 0.611181 0.045050 0.033 Uiso 1 1 calc R U . . .
C7 C 0.54614(13) 0.40615(13) 0.14094(9) 0.0182(3) Uani 1 1 d . . . . .
C6 C 0.66558(13) 0.26096(13) 0.12993(10) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.70793(13) 0.32930(13) 0.17295(10) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.81229(14) 0.30428(15) 0.19806(12) 0.0293(4) Uani 1 1 d . . . . .
H2B H 0.841984 0.348980 0.226686 0.035 Uiso 1 1 calc R U . . .
C3 C 0.86986(15) 0.20937(16) 0.17829(13) 0.0351(4) Uani 1 1 d . . . . .
H3 H 0.940508 0.190838 0.193420 0.042 Uiso 1 1 calc R U . . .
C4 C 0.82535(15) 0.14075(15) 0.13644(12) 0.0317(4) Uani 1 1 d . . . . .
H4B H 0.866524 0.077351 0.125074 0.038 Uiso 1 1 calc R U . . .
C5 C 0.72193(14) 0.16465(14) 0.11158(11) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.691555 0.118861 0.084058 0.030 Uiso 1 1 calc R U . . .
C22 C 0.47721(15) 0.32075(14) 0.47276(11) 0.0270(4) Uani 1 1 d . . . . .
H22 H 0.487890 0.248044 0.509430 0.032 Uiso 1 1 calc R U . . .
C23 C 0.54921(13) 0.36176(13) 0.38615(10) 0.0223(3) Uani 1 1 d . . . . .
H23 H 0.608219 0.315449 0.365822 0.027 Uiso 1 1 calc R U . . .
C29 C 0.82179(13) 0.65137(14) 0.14843(11) 0.0239(3) Uani 1 1 d . . . . .
H29 H 0.794149 0.675257 0.097917 0.029 Uiso 1 1 calc R U . . .
C28 C 0.92964(14) 0.69946(15) 0.14579(12) 0.0286(4) Uani 1 1 d . . . . .
H28 H 0.972846 0.755190 0.094165 0.034 Uiso 1 1 calc R U . . .
C13A C 0.80739(15) 1.00043(16) 0.42373(12) 0.0328(4) Uani 1 1 d . . . . .
H13A H 0.873124 1.004824 0.444721 0.039 Uiso 1 1 calc R U . . .
C12A C 0.80493(14) 0.92946(15) 0.37175(11) 0.0294(4) Uani 1 1 d . . . . .
H12A H 0.868326 0.883406 0.359502 0.035 Uiso 1 1 calc R U . . .
C16A C 0.70840(13) 0.92484(13) 0.33650(10) 0.0214(3) Uani 1 1 d . . . . .
C11A C 0.70511(13) 0.84846(13) 0.28482(10) 0.0228(3) Uani 1 1 d . . . . .
H11A H 0.769565 0.803818 0.271977 0.027 Uiso 1 1 calc R U . . .
C10A C 0.61044(13) 0.83891(13) 0.25369(10) 0.0204(3) Uani 1 1 d . . . . .
H10A H 0.609555 0.786090 0.221819 0.024 Uiso 1 1 calc R U . . .
C9A C 0.51292(12) 0.90885(13) 0.26941(10) 0.0180(3) Uani 1 1 d . . . . .
B2 B 0.30469(14) 0.94144(15) 0.25757(12) 0.0186(3) Uani 1 1 d . . . . .
C24A C 0.26754(13) 0.98344(12) 0.16443(10) 0.0184(3) Uani 1 1 d . . . . .
C25A C 0.15505(13) 0.95960(14) 0.15709(10) 0.0229(3) Uani 1 1 d . . . . .
H25A H 0.096671 0.919060 0.208142 0.027 Uiso 1 1 calc R U . . .
C26A C 0.12773(14) 0.99474(14) 0.07560(11) 0.0269(4) Uani 1 1 d . . . . .
H26A H 0.052184 0.976823 0.072776 0.032 Uiso 1 1 calc R U . . .
C27A C 0.21229(15) 1.05606(14) -0.00104(11) 0.0280(4) Uani 1 1 d . . . . .
H27A H 0.193721 1.080609 -0.055362 0.034 Uiso 1 1 calc R U . . .
C21A C 0.04669(16) 0.67226(15) 0.46725(12) 0.0328(4) Uani 1 1 d . . . . .
H21A H -0.008127 0.615309 0.510339 0.039 Uiso 1 1 calc R U . . .
C20A C 0.12869(15) 0.64401(15) 0.39925(12) 0.0312(4) Uani 1 1 d . . . . .
H20A H 0.130094 0.567523 0.396672 0.037 Uiso 1 1 calc R U . . .
C19A C 0.20916(14) 0.72966(14) 0.33463(11) 0.0258(3) Uani 1 1 d . . . . .
H19A H 0.262993 0.709300 0.288588 0.031 Uiso 1 1 calc R U . . .
C18A C 0.21239(13) 0.84526(13) 0.33612(10) 0.0194(3) Uani 1 1 d . . . . .
C14A C 0.70981(14) 1.06637(15) 0.44496(11) 0.0286(4) Uani 1 1 d . . . . .
H14A H 0.710099 1.113133 0.481556 0.034 Uiso 1 1 calc R U . . .
C15A C 0.61379(13) 1.06271(13) 0.41234(10) 0.0223(3) Uani 1 1 d . . . . .
H15A H 0.549130 1.105619 0.428610 0.027 Uiso 1 1 calc R U . . .
C17A C 0.61075(13) 0.99529(13) 0.35457(10) 0.0189(3) Uani 1 1 d . . . . .
C1A C 0.25067(12) 1.14326(12) 0.29503(10) 0.0178(3) Uani 1 1 d . . . . .
C6A C 0.30792(12) 1.22157(13) 0.32199(10) 0.0183(3) Uani 1 1 d . . . . .
C5A C 0.26021(13) 1.32565(13) 0.33198(10) 0.0216(3) Uani 1 1 d . . . . .
H5A H 0.299196 1.377564 0.349699 0.026 Uiso 1 1 calc R U . . .
C4A C 0.15201(13) 1.34735(14) 0.31413(10) 0.0235(3) Uani 1 1 d . . . . .
H4A H 0.118028 1.416990 0.318061 0.028 Uiso 1 1 calc R U . . .
C3A C 0.09212(14) 1.26743(14) 0.29030(11) 0.0253(3) Uani 1 1 d . . . . .
H3A H 0.017967 1.284164 0.280838 0.030 Uiso 1 1 calc R U . . .
C2A C 0.13942(13) 1.16449(14) 0.28035(10) 0.0226(3) Uani 1 1 d . . . . .
H2A H 0.098871 1.111638 0.264546 0.027 Uiso 1 1 calc R U . . .
C29A C 0.35115(14) 1.04467(14) 0.08511(11) 0.0255(3) Uani 1 1 d . . . . .
H29A H 0.427343 1.061919 0.087035 0.031 Uiso 1 1 calc R U . . .
C28A C 0.32441(16) 1.08059(15) 0.00365(11) 0.0312(4) Uani 1 1 d . . . . .
H28A H 0.382205 1.121211 -0.047750 0.037 Uiso 1 1 calc R U . . .
C23A C 0.12847(14) 0.86992(14) 0.40667(11) 0.0256(3) Uani 1 1 d . . . . .
H23A H 0.127595 0.945744 0.410656 0.031 Uiso 1 1 calc R U . . .
C22A C 0.04648(15) 0.78541(15) 0.47095(11) 0.0323(4) Uani 1 1 d . . . . .
H22A H -0.008730 0.805208 0.516615 0.039 Uiso 1 1 calc R U . . .
C8A C 0.51372(12) 0.98996(12) 0.31638(9) 0.0172(3) Uani 1 1 d . . . . .
C7A C 0.41942(12) 1.06941(12) 0.31544(9) 0.0171(3) Uani 1 1 d . . . . .
O1 O 0.57099(9) 0.61679(9) 0.17066(7) 0.0201(2) 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
O2 C9A 1.3283(16) . ?
O2 B2 1.5031(18) . ?
N2 H2 0.8600 . ?
N2 C7 1.3572(17) . ?
N2 C6 1.3816(18) . ?
N1 B1 1.605(2) . ?
N1 C7 1.3422(18) . ?
N1 C1 1.3985(17) . ?
N3 B2 1.5845(19) . ?
N3 C1A 1.3952(17) . ?
N3 C7A 1.3436(17) . ?
N4 H4 0.8600 . ?
N4 C6A 1.3849(17) . ?
N4 C7A 1.3558(17) . ?
C21 H21 0.9300 . ?
C21 C20 1.383(2) . ?
C21 C22 1.389(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.391(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.400(2) . ?
C18 B1 1.611(2) . ?
C18 C23 1.405(2) . ?
B1 C24 1.613(2) . ?
B1 O1 1.5046(19) . ?
C9 C8 1.397(2) . ?
C9 C10 1.4201(19) . ?
C9 O1 1.3336(16) . ?
C8 C17 1.445(2) . ?
C8 C7 1.4409(19) . ?
C17 C15 1.415(2) . ?
C17 C16 1.425(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.370(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.399(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.366(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.383(2) . ?
C27 C28 1.386(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.383(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.401(2) . ?
C24 C29 1.399(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(2) . ?
C11 H11 0.9300 . ?
C11 C16 1.420(2) . ?
C16 C12 1.413(2) . ?
C12 H12 0.9300 . ?
C6 C1 1.394(2) . ?
C6 C5 1.387(2) . ?
C1 C2 1.390(2) . ?
C2 H2B 0.9300 . ?
C2 C3 1.386(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(2) . ?
C4 H4B 0.9300 . ?
C4 C5 1.376(2) . ?
C5 H5 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.382(2) . ?
C23 H23 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.383(2) . ?
C28 H28 0.9300 . ?
C13A H13A 0.9300 . ?
C13A C12A 1.369(2) . ?
C13A C14A 1.401(2) . ?
C12A H12A 0.9300 . ?
C12A C16A 1.407(2) . ?
C16A C11A 1.420(2) . ?
C16A C17A 1.4265(19) . ?
C11A H11A 0.9300 . ?
C11A C10A 1.356(2) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.4158(19) . ?
C9A C8A 1.4029(19) . ?
B2 C24A 1.625(2) . ?
B2 C18A 1.605(2) . ?
C24A C25A 1.396(2) . ?
C24A C29A 1.399(2) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.392(2) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.380(2) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.377(2) . ?
C21A H21A 0.9300 . ?
C21A C20A 1.377(2) . ?
C21A C22A 1.376(2) . ?
C20A H20A 0.9300 . ?
C20A C19A 1.386(2) . ?
C19A H19A 0.9300 . ?
C19A C18A 1.395(2) . ?
C18A C23A 1.397(2) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.372(2) . ?
C15A H15A 0.9300 . ?
C15A C17A 1.414(2) . ?
C17A C8A 1.4443(19) . ?
C1A C6A 1.3947(19) . ?
C1A C2A 1.3919(19) . ?
C6A C5A 1.3928(19) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.378(2) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.396(2) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.378(2) . ?
C2A H2A 0.9300 . ?
C29A H29A 0.9300 . ?
C29A C28A 1.388(2) . ?
C28A H28A 0.9300 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.386(2) . ?
C22A H22A 0.9300 . ?
C8A C7A 1.4451(19) . ?

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
C9A O2 B2 124.84(11) . . ?
C7 N2 H2 125.5 . . ?
C7 N2 C6 109.06(12) . . ?
C6 N2 H2 125.5 . . ?
C7 N1 B1 119.61(11) . . ?
C7 N1 C1 107.63(12) . . ?
C1 N1 B1 132.64(12) . . ?
C1A N3 B2 128.76(11) . . ?
C7A N3 B2 123.16(11) . . ?
C7A N3 C1A 108.06(11) . . ?
C6A N4 H4 125.4 . . ?
C7A N4 H4 125.4 . . ?
C7A N4 C6A 109.27(12) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.35(15) . . ?
C22 C21 H21 120.3 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.30(14) . . ?
C19 C20 H20 119.9 . . ?
C20 C19 H19 119.0 . . ?
C20 C19 C18 121.99(15) . . ?
C18 C19 H19 119.0 . . ?
C19 C18 B1 121.72(14) . . ?
C19 C18 C23 115.92(14) . . ?
C23 C18 B1 122.25(13) . . ?
N1 B1 C18 108.41(12) . . ?
N1 B1 C24 112.90(11) . . ?
C18 B1 C24 113.30(12) . . ?
O1 B1 N1 103.22(11) . . ?
O1 B1 C18 111.32(12) . . ?
O1 B1 C24 107.25(12) . . ?
C8 C9 C10 120.24(13) . . ?
O1 C9 C8 122.80(13) . . ?
O1 C9 C10 116.92(13) . . ?
C9 C8 C17 120.20(13) . . ?
C9 C8 C7 115.19(13) . . ?
C7 C8 C17 124.49(13) . . ?
C15 C17 C8 124.66(13) . . ?
C15 C17 C16 117.24(13) . . ?
C16 C17 C8 118.08(13) . . ?
C17 C15 H15 119.3 . . ?
C14 C15 C17 121.46(14) . . ?
C14 C15 H15 119.3 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.02(15) . . ?
C13 C14 H14 119.5 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.23(14) . . ?
C12 C13 H13 120.4 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.04(15) . . ?
C28 C27 H27 120.5 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.20(16) . . ?
C25 C26 H26 119.9 . . ?
C26 C25 H25 118.9 . . ?
C26 C25 C24 122.23(16) . . ?
C24 C25 H25 118.9 . . ?
C25 C24 B1 122.78(14) . . ?
C29 C24 B1 121.03(13) . . ?
C29 C24 C25 116.09(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.95(14) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C16 122.06(14) . . ?
C16 C11 H11 119.0 . . ?
C11 C16 C17 119.36(13) . . ?
C12 C16 C17 119.65(14) . . ?
C12 C16 C11 120.99(14) . . ?
C13 C12 C16 121.33(14) . . ?
C13 C12 H12 119.3 . . ?
C16 C12 H12 119.3 . . ?
N2 C7 C8 127.93(13) . . ?
N1 C7 N2 109.44(12) . . ?
N1 C7 C8 122.56(13) . . ?
N2 C6 C1 106.10(12) . . ?
N2 C6 C5 130.96(14) . . ?
C5 C6 C1 122.94(14) . . ?
C6 C1 N1 107.75(12) . . ?
C2 C1 N1 131.76(14) . . ?
C2 C1 C6 120.46(13) . . ?
C1 C2 H2B 121.7 . . ?
C3 C2 C1 116.66(15) . . ?
C3 C2 H2B 121.7 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.19(15) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4B 119.2 . . ?
C5 C4 C3 121.55(14) . . ?
C5 C4 H4B 119.2 . . ?
C6 C5 H5 121.9 . . ?
C4 C5 C6 116.19(14) . . ?
C4 C5 H5 121.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.71(15) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 118.7 . . ?
C22 C23 C18 122.69(14) . . ?
C22 C23 H23 118.7 . . ?
C24 C29 H29 118.9 . . ?
C28 C29 C24 122.15(15) . . ?
C28 C29 H29 118.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.28(16) . . ?
C29 C28 H28 119.9 . . ?
C12A C13A H13A 120.4 . . ?
C12A C13A C14A 119.28(15) . . ?
C14A C13A H13A 120.4 . . ?
C13A C12A H12A 119.4 . . ?
C13A C12A C16A 121.30(14) . . ?
C16A C12A H12A 119.4 . . ?
C12A C16A C11A 120.86(13) . . ?
C12A C16A C17A 119.91(13) . . ?
C11A C16A C17A 119.21(13) . . ?
C16A C11A H11A 119.1 . . ?
C10A C11A C16A 121.71(13) . . ?
C10A C11A H11A 119.1 . . ?
C11A C10A H10A 119.8 . . ?
C11A C10A C9A 120.40(13) . . ?
C9A C10A H10A 119.8 . . ?
O2 C9A C10A 116.20(12) . . ?
O2 C9A C8A 123.30(12) . . ?
C8A C9A C10A 120.41(13) . . ?
O2 B2 N3 105.01(11) . . ?
O2 B2 C24A 105.06(11) . . ?
O2 B2 C18A 111.97(12) . . ?
N3 B2 C24A 110.22(12) . . ?
N3 B2 C18A 110.11(12) . . ?
C18A B2 C24A 114.01(12) . . ?
C25A C24A B2 123.72(13) . . ?
C25A C24A C29A 116.11(14) . . ?
C29A C24A B2 120.15(13) . . ?
C24A C25A H25A 119.0 . . ?
C26A C25A C24A 121.91(15) . . ?
C26A C25A H25A 119.0 . . ?
C25A C26A H26A 119.9 . . ?
C27A C26A C25A 120.26(15) . . ?
C27A C26A H26A 119.9 . . ?
C26A C27A H27A 120.3 . . ?
C28A C27A C26A 119.40(15) . . ?
C28A C27A H27A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
C22A C21A H21A 120.3 . . ?
C22A C21A C20A 119.47(16) . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A C19A 119.94(16) . . ?
C19A C20A H20A 120.0 . . ?
C20A C19A H19A 118.8 . . ?
C20A C19A C18A 122.43(15) . . ?
C18A C19A H19A 118.8 . . ?
C19A C18A B2 120.12(13) . . ?
C19A C18A C23A 115.76(14) . . ?
C23A C18A B2 124.06(13) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A C13A 120.72(15) . . ?
C15A C14A H14A 119.6 . . ?
C14A C15A H15A 119.2 . . ?
C14A C15A C17A 121.62(14) . . ?
C17A C15A H15A 119.2 . . ?
C16A C17A C8A 118.65(13) . . ?
C15A C17A C16A 117.02(13) . . ?
C15A C17A C8A 124.27(13) . . ?
C6A C1A N3 107.63(12) . . ?
C2A C1A N3 131.78(13) . . ?
C2A C1A C6A 120.58(13) . . ?
N4 C6A C1A 105.96(12) . . ?
N4 C6A C5A 131.58(13) . . ?
C5A C6A C1A 122.46(13) . . ?
C6A C5A H5A 121.9 . . ?
C4A C5A C6A 116.22(14) . . ?
C4A C5A H5A 121.9 . . ?
C5A C4A H4A 119.2 . . ?
C5A C4A C3A 121.64(14) . . ?
C3A C4A H4A 119.2 . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A C4A 122.07(14) . . ?
C2A C3A H3A 119.0 . . ?
C1A C2A H2A 121.5 . . ?
C3A C2A C1A 116.94(14) . . ?
C3A C2A H2A 121.5 . . ?
C24A C29A H29A 118.8 . . ?
C28A C29A C24A 122.34(15) . . ?
C28A C29A H29A 118.8 . . ?
C27A C28A C29A 119.99(16) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C18A C23A H23A 118.8 . . ?
C22A C23A C18A 122.34(15) . . ?
C22A C23A H23A 118.8 . . ?
C21A C22A C23A 120.04(16) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C9A C8A C17A 119.38(12) . . ?
C9A C8A C7A 115.28(12) . . ?
C17A C8A C7A 125.12(13) . . ?
N3 C7A N4 109.04(12) . . ?
N3 C7A C8A 122.09(12) . . ?
N4 C7A C8A 128.79(13) . . ?
C9 O1 B1 120.67(12) . . ?

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
O2 C9A C8A C17A 178.77(13) . . . . ?
O2 C9A C8A C7A -6.4(2) . . . . ?
O2 B2 C24A C25A 136.45(14) . . . . ?
O2 B2 C24A C29A -41.89(17) . . . . ?
O2 B2 C18A C19A -43.82(18) . . . . ?
O2 B2 C18A C23A 139.00(14) . . . . ?
N2 C6 C1 N1 0.09(16) . . . . ?
N2 C6 C1 C2 -178.00(14) . . . . ?
N2 C6 C5 C4 177.70(16) . . . . ?
N1 B1 C24 C25 -102.67(16) . . . . ?
N1 B1 C24 C29 81.13(17) . . . . ?
N1 B1 O1 C9 44.62(16) . . . . ?
N1 C1 C2 C3 -177.70(16) . . . . ?
N3 B2 C24A C25A -110.91(15) . . . . ?
N3 B2 C24A C29A 70.75(16) . . . . ?
N3 B2 C18A C19A -160.25(12) . . . . ?
N3 B2 C18A C23A 22.57(19) . . . . ?
N3 C1A C6A N4 -1.27(16) . . . . ?
N3 C1A C6A C5A 178.55(14) . . . . ?
N3 C1A C2A C3A -179.08(15) . . . . ?
N4 C6A C5A C4A -179.90(15) . . . . ?
C21 C20 C19 C18 0.5(2) . . . . ?
C21 C22 C23 C18 -0.3(2) . . . . ?
C20 C21 C22 C23 -1.3(2) . . . . ?
C20 C19 C18 B1 -178.26(14) . . . . ?
C20 C19 C18 C23 -2.0(2) . . . . ?
C19 C18 B1 N1 -134.15(13) . . . . ?
C19 C18 B1 C24 99.70(15) . . . . ?
C19 C18 B1 O1 -21.28(19) . . . . ?
C19 C18 C23 C22 1.9(2) . . . . ?
C18 B1 C24 C25 21.06(19) . . . . ?
C18 B1 C24 C29 -155.14(13) . . . . ?
C18 B1 O1 C9 -71.49(15) . . . . ?
B1 N1 C7 N2 -174.83(12) . . . . ?
B1 N1 C7 C8 7.9(2) . . . . ?
B1 N1 C1 C6 174.71(14) . . . . ?
B1 N1 C1 C2 -7.5(3) . . . . ?
B1 C18 C23 C22 178.14(14) . . . . ?
B1 C24 C29 C28 176.27(13) . . . . ?
C9 C8 C17 C15 -175.19(14) . . . . ?
C9 C8 C17 C16 3.1(2) . . . . ?
C9 C8 C7 N2 -161.97(14) . . . . ?
C9 C8 C7 N1 14.7(2) . . . . ?
C9 C10 C11 C16 -1.2(2) . . . . ?
C8 C9 C10 C11 3.2(2) . . . . ?
C8 C9 O1 B1 -28.1(2) . . . . ?
C8 C17 C15 C14 -179.40(14) . . . . ?
C8 C17 C16 C11 -1.1(2) . . . . ?
C8 C17 C16 C12 178.93(13) . . . . ?
C17 C8 C7 N2 14.1(2) . . . . ?
C17 C8 C7 N1 -169.21(13) . . . . ?
C17 C15 C14 C13 -0.1(2) . . . . ?
C17 C16 C12 C13 0.8(2) . . . . ?
C15 C17 C16 C11 177.31(13) . . . . ?
C15 C17 C16 C12 -2.7(2) . . . . ?
C15 C14 C13 C12 -1.8(3) . . . . ?
C14 C13 C12 C16 1.4(2) . . . . ?
C27 C26 C25 C24 0.1(2) . . . . ?
C26 C27 C28 C29 -0.5(2) . . . . ?
C26 C25 C24 B1 -176.51(14) . . . . ?
C26 C25 C24 C29 -0.1(2) . . . . ?
C25 C24 C29 C28 -0.2(2) . . . . ?
C24 B1 O1 C9 164.05(11) . . . . ?
C24 C29 C28 C27 0.5(2) . . . . ?
C10 C9 C8 C17 -4.2(2) . . . . ?
C10 C9 C8 C7 172.07(13) . . . . ?
C10 C9 O1 B1 154.33(13) . . . . ?
C10 C11 C16 C17 0.2(2) . . . . ?
C10 C11 C16 C12 -179.83(15) . . . . ?
C11 C16 C12 C13 -179.13(15) . . . . ?
C16 C17 C15 C14 2.3(2) . . . . ?
C7 N2 C6 C1 0.85(17) . . . . ?
C7 N2 C6 C5 -178.46(16) . . . . ?
C7 N1 B1 C18 83.67(15) . . . . ?
C7 N1 B1 C24 -149.94(13) . . . . ?
C7 N1 B1 O1 -34.48(17) . . . . ?
C7 N1 C1 C6 -0.99(17) . . . . ?
C7 N1 C1 C2 176.79(17) . . . . ?
C7 C8 C17 C15 8.9(2) . . . . ?
C7 C8 C17 C16 -172.78(13) . . . . ?
C6 N2 C7 N1 -1.51(17) . . . . ?
C6 N2 C7 C8 175.55(14) . . . . ?
C6 C1 C2 C3 -0.1(2) . . . . ?
C1 N1 B1 C18 -91.62(18) . . . . ?
C1 N1 B1 C24 34.8(2) . . . . ?
C1 N1 B1 O1 150.22(14) . . . . ?
C1 N1 C7 N2 1.54(17) . . . . ?
C1 N1 C7 C8 -175.71(13) . . . . ?
C1 C6 C5 C4 -1.5(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C5 C6 C1 N1 179.47(14) . . . . ?
C5 C6 C1 C2 1.4(2) . . . . ?
C22 C21 C20 C19 1.2(2) . . . . ?
C23 C18 B1 N1 49.84(17) . . . . ?
C23 C18 B1 C24 -76.31(17) . . . . ?
C23 C18 B1 O1 162.72(12) . . . . ?
C28 C27 C26 C25 0.2(2) . . . . ?
C13A C12A C16A C11A -178.17(16) . . . . ?
C13A C12A C16A C17A 0.2(3) . . . . ?
C13A C14A C15A C17A -1.7(3) . . . . ?
C12A C13A C14A C15A -1.7(3) . . . . ?
C12A C16A C11A C10A 176.97(15) . . . . ?
C12A C16A C17A C15A -3.4(2) . . . . ?
C12A C16A C17A C8A 179.10(14) . . . . ?
C16A C11A C10A C9A 2.3(2) . . . . ?
C16A C17A C8A C9A 5.5(2) . . . . ?
C16A C17A C8A C7A -168.79(14) . . . . ?
C11A C16A C17A C15A 174.97(14) . . . . ?
C11A C16A C17A C8A -2.5(2) . . . . ?
C11A C10A C9A O2 177.57(14) . . . . ?
C11A C10A C9A C8A 0.8(2) . . . . ?
C10A C9A C8A C17A -4.7(2) . . . . ?
C10A C9A C8A C7A 170.12(13) . . . . ?
C9A O2 B2 N3 27.70(18) . . . . ?
C9A O2 B2 C24A 143.97(13) . . . . ?
C9A O2 B2 C18A -91.78(16) . . . . ?
C9A C8A C7A N3 14.6(2) . . . . ?
C9A C8A C7A N4 -161.85(14) . . . . ?
B2 O2 C9A C10A 166.11(13) . . . . ?
B2 O2 C9A C8A -17.3(2) . . . . ?
B2 N3 C1A C6A -176.45(13) . . . . ?
B2 N3 C1A C2A 4.9(3) . . . . ?
B2 N3 C7A N4 176.58(12) . . . . ?
B2 N3 C7A C8A -0.5(2) . . . . ?
B2 C24A C25A C26A -178.41(13) . . . . ?
B2 C24A C29A C28A 178.83(14) . . . . ?
B2 C18A C23A C22A 176.86(15) . . . . ?
C24A B2 C18A C19A 75.28(17) . . . . ?
C24A B2 C18A C23A -101.90(16) . . . . ?
C24A C25A C26A C27A -0.7(2) . . . . ?
C24A C29A C28A C27A -0.1(2) . . . . ?
C25A C24A C29A C28A 0.4(2) . . . . ?
C25A C26A C27A C28A 1.0(2) . . . . ?
C26A C27A C28A C29A -0.6(2) . . . . ?
C21A C20A C19A C18A 1.1(3) . . . . ?
C20A C21A C22A C23A -0.1(3) . . . . ?
C20A C19A C18A B2 -177.91(14) . . . . ?
C20A C19A C18A C23A -0.5(2) . . . . ?
C19A C18A C23A C22A -0.4(2) . . . . ?
C18A B2 C24A C25A 13.50(19) . . . . ?
C18A B2 C24A C29A -164.84(13) . . . . ?
C18A C23A C22A C21A 0.8(3) . . . . ?
C14A C13A C12A C16A 2.4(3) . . . . ?
C14A C15A C17A C16A 4.2(2) . . . . ?
C14A C15A C17A C8A -178.48(15) . . . . ?
C15A C17A C8A C9A -171.78(15) . . . . ?
C15A C17A C8A C7A 13.9(2) . . . . ?
C17A C16A C11A C10A -1.4(2) . . . . ?
C17A C8A C7A N3 -170.88(14) . . . . ?
C17A C8A C7A N4 12.7(2) . . . . ?
C1A N3 B2 O2 159.61(13) . . . . ?
C1A N3 B2 C24A 46.94(19) . . . . ?
C1A N3 B2 C18A -79.68(17) . . . . ?
C1A N3 C7A N4 -2.01(16) . . . . ?
C1A N3 C7A C8A -179.08(13) . . . . ?
C1A C6A C5A C4A 0.3(2) . . . . ?
C6A N4 C7A N3 1.22(16) . . . . ?
C6A N4 C7A C8A 178.04(14) . . . . ?
C6A C1A C2A C3A 2.5(2) . . . . ?
C6A C5A C4A C3A 2.1(2) . . . . ?
C5A C4A C3A C2A -2.2(2) . . . . ?
C4A C3A C2A C1A -0.1(2) . . . . ?
C2A C1A C6A N4 177.52(13) . . . . ?
C2A C1A C6A C5A -2.7(2) . . . . ?
C29A C24A C25A C26A 0.0(2) . . . . ?
C22A C21A C20A C19A -0.8(3) . . . . ?
C7A N3 B2 O2 -18.67(18) . . . . ?
C7A N3 B2 C24A -131.33(14) . . . . ?
C7A N3 B2 C18A 102.04(15) . . . . ?
C7A N3 C1A C6A 2.03(16) . . . . ?
C7A N3 C1A C2A -176.57(16) . . . . ?
C7A N4 C6A C1A 0.07(16) . . . . ?
C7A N4 C6A C5A -179.72(16) . . . . ?
O1 B1 C24 C25 144.31(13) . . . . ?
O1 B1 C24 C29 -31.89(17) . . . . ?
O1 C9 C8 C17 178.30(13) . . . . ?
O1 C9 C8 C7 -5.5(2) . . . . ?
O1 C9 C10 C11 -179.10(13) . . . . ?

_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_hnbi-b_ea
_database_code_depnum_ccdc_archive 'CCDC 2207239'
loop_
_audit_author_name
_audit_author_address
'Pradip Gaikwad'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        HNBI-B
_chemical_formula_moiety         'C29 H21 B N2 O, C4 H8 O2'
_chemical_formula_sum            'C33 H29 B N2 O3'
_chemical_formula_weight         512.42
_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 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8845(7)
_cell_length_b                   11.1645(7)
_cell_length_c                   12.9737(8)
_cell_angle_alpha                98.148(4)
_cell_angle_beta                 105.243(4)
_cell_angle_gamma                112.124(4)
_cell_volume                     1357.02(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.689
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3601
_reflns_number_total             4957
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.037
_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)+(0.0807P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C29(H29), C10(H10), C11(H11), C15(H15), C28(H28), C2(H2A), C5(H5),
 C25(H25), C3(H3), C12(H12), C26(H26), C14(H14), C19(H19), C27(H27), C23(H23),
 C4(H4), C20(H20), C13(H13), C22(H22), C21(H21)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'DIRECT METHOD'
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.07919(14) 0.62500(12) 0.14798(10) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.16998(16) 0.78675(14) 0.32747(12) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.26418(16) 0.74519(15) 0.48182(12) 0.0262(4) Uani 1 1 d . . . . .
H2 H 0.285430 0.701824 0.527941 0.031 Uiso 1 1 calc R U . . .
O3 O -0.51559(16) 0.37405(14) 0.19892(12) 0.0439(4) Uani 1 1 d . . . . .
C1 C 0.25323(19) 0.90973(18) 0.40790(15) 0.0246(4) Uani 1 1 d . . . . .
O2 O -0.41739(16) 0.31237(16) 0.34118(13) 0.0524(5) Uani 1 1 d . . . . .
C29 C 0.2930(2) 0.86239(19) 0.12888(16) 0.0321(5) Uani 1 1 d . . . . .
H29 H 0.321828 0.798430 0.150377 0.039 Uiso 1 1 calc R U . . .
C7 C 0.17749(19) 0.68936(18) 0.37514(15) 0.0242(4) Uani 1 1 d . . . . .
C10 C 0.0035(2) 0.39480(19) 0.12824(16) 0.0305(5) Uani 1 1 d . . . . .
H10 H -0.024247 0.380853 0.051684 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0123(2) 0.2896(2) 0.17178(16) 0.0334(5) Uani 1 1 d . . . . .
H11 H -0.049227 0.204166 0.124350 0.040 Uiso 1 1 calc R U . . .
C24 C 0.1719(2) 0.86455(18) 0.14525(15) 0.0265(4) Uani 1 1 d . . . . .
C6 C 0.3133(2) 0.88257(18) 0.50518(15) 0.0258(4) Uani 1 1 d . . . . .
C18 C -0.0726(2) 0.74331(19) 0.18354(16) 0.0282(5) Uani 1 1 d . . . . .
C17 C 0.0841(2) 0.43649(19) 0.36049(16) 0.0269(4) Uani 1 1 d . . . . .
C8 C 0.10495(19) 0.54933(18) 0.31337(15) 0.0255(4) Uani 1 1 d . . . . .
C9 C 0.0619(2) 0.52605(18) 0.19811(15) 0.0264(5) Uani 1 1 d . . . . .
C15 C 0.1140(2) 0.4463(2) 0.47555(16) 0.0302(5) Uani 1 1 d . . . . .
H15 H 0.148282 0.529923 0.525090 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0258(2) 0.30535(19) 0.28812(16) 0.0313(5) Uani 1 1 d . . . . .
C28 C 0.3716(2) 0.9524(2) 0.08167(17) 0.0399(5) Uani 1 1 d . . . . .
H28 H 0.452434 0.949139 0.072830 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2812(2) 1.04088(18) 0.40370(16) 0.0299(5) Uani 1 1 d . . . . .
H2A H 0.240389 1.059828 0.339343 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4056(2) 0.9841(2) 0.60108(16) 0.0306(5) Uani 1 1 d . . . . .
H5 H 0.446213 0.965674 0.665794 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1333(2) 0.96141(19) 0.10952(15) 0.0310(5) Uani 1 1 d . . . . .
H25 H 0.052487 0.965236 0.117960 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3718(2) 1.14127(19) 0.49905(16) 0.0339(5) Uani 1 1 d . . . . .
H3 H 0.392318 1.230082 0.499330 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0059(2) 0.1941(2) 0.33221(19) 0.0414(6) Uani 1 1 d . . . . .
H12 H -0.031484 0.108949 0.284244 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2101(2) 1.05205(19) 0.06203(16) 0.0355(5) Uani 1 1 d . . . . .
H26 H 0.181449 1.115847 0.039891 0.043 Uiso 1 1 calc R U . . .
C31 C -0.4197(2) 0.3412(2) 0.25483(18) 0.0372(5) Uani 1 1 d . . . . .
C14 C 0.0936(2) 0.3359(2) 0.51520(18) 0.0383(5) Uani 1 1 d . . . . .
H14 H 0.115715 0.345810 0.591126 0.046 Uiso 1 1 calc R U . . .
C19 C -0.1027(2) 0.8199(2) 0.25861(17) 0.0342(5) Uani 1 1 d . . . . .
H19 H -0.030083 0.878408 0.323439 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3296(2) 1.0471(2) 0.04773(17) 0.0393(5) Uani 1 1 d . . . . .
H27 H 0.381540 1.107238 0.015412 0.047 Uiso 1 1 calc R U . . .
C23 C -0.1863(2) 0.6575(2) 0.08819(18) 0.0390(5) Uani 1 1 d . . . . .
H23 H -0.171249 0.603846 0.035783 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4338(2) 1.1129(2) 0.59533(16) 0.0330(5) Uani 1 1 d . . . . .
H4 H 0.496206 1.183628 0.657624 0.040 Uiso 1 1 calc R U . . .
C20 C -0.2373(2) 0.8123(2) 0.2404(2) 0.0477(6) Uani 1 1 d . . . . .
H20 H -0.253440 0.865284 0.292530 0.057 Uiso 1 1 calc R U . . .
C13 C 0.0401(3) 0.2082(2) 0.44318(19) 0.0447(6) Uani 1 1 d . . . . .
H13 H 0.028009 0.133757 0.470918 0.054 Uiso 1 1 calc R U . . .
B1 B 0.0838(2) 0.7557(2) 0.19964(18) 0.0270(5) Uani 1 1 d . . . . .
C22 C -0.3207(2) 0.6497(3) 0.0690(2) 0.0507(7) Uani 1 1 d . . . . .
H22 H -0.393950 0.592151 0.004121 0.061 Uiso 1 1 calc R U . . .
C30 C -0.3159(3) 0.3434(3) 0.1986(2) 0.0664(8) Uani 1 1 d . . . . .
H30A H -0.365400 0.298475 0.121134 0.100 Uiso 1 1 calc R U . . .
H30B H -0.262467 0.298324 0.231282 0.100 Uiso 1 1 calc R U . . .
H30C H -0.253035 0.434692 0.207373 0.100 Uiso 1 1 calc R U . . .
C21 C -0.3462(3) 0.7268(3) 0.1457(2) 0.0519(7) Uani 1 1 d . . . . .
H21 H -0.436693 0.720950 0.133362 0.062 Uiso 1 1 calc R U . . .
C32 C -0.6201(3) 0.3779(2) 0.2479(2) 0.0555(7) Uani 1 1 d . . . . .
H32A H -0.647032 0.303998 0.281275 0.067 Uiso 1 1 calc R U . . .
H32B H -0.703930 0.368103 0.190623 0.067 Uiso 1 1 calc R U . . .
C33 C -0.5609(3) 0.5082(3) 0.3342(3) 0.0928(11) Uani 1 1 d . . . . .
H33A H -0.531853 0.581266 0.301416 0.139 Uiso 1 1 calc R U . . .
H33B H -0.480978 0.515499 0.392747 0.139 Uiso 1 1 calc R U . . .
H33C H -0.631913 0.511479 0.364001 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.338(2) . ?
O1 B1 1.494(2) . ?
N1 C1 1.398(2) . ?
N1 C7 1.342(2) . ?
N1 B1 1.589(3) . ?
N2 H2 0.8600 . ?
N2 C7 1.349(2) . ?
N2 C6 1.377(2) . ?
O3 C31 1.310(2) . ?
O3 C32 1.452(3) . ?
C1 C6 1.391(3) . ?
C1 C2 1.391(3) . ?
O2 C31 1.205(2) . ?
C29 H29 0.9300 . ?
C29 C24 1.398(3) . ?
C29 C28 1.385(3) . ?
C7 C8 1.446(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.347(3) . ?
C10 C9 1.411(3) . ?
C11 H11 0.9300 . ?
C11 C16 1.422(3) . ?
C24 C25 1.394(3) . ?
C24 B1 1.617(3) . ?
C6 C5 1.388(3) . ?
C18 C19 1.389(3) . ?
C18 C23 1.394(3) . ?
C18 B1 1.609(3) . ?
C17 C8 1.445(2) . ?
C17 C15 1.420(3) . ?
C17 C16 1.423(3) . ?
C8 C9 1.397(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.367(3) . ?
C16 C12 1.407(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.383(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.370(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(3) . ?
C31 C30 1.492(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.398(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.385(3) . ?
C4 H4 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.370(3) . ?
C13 H13 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.375(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C21 H21 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.496(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 B1 122.25(15) . . ?
C1 N1 B1 129.94(14) . . ?
C7 N1 C1 107.81(15) . . ?
C7 N1 B1 122.19(15) . . ?
C7 N2 H2 125.4 . . ?
C7 N2 C6 109.23(15) . . ?
C6 N2 H2 125.4 . . ?
C31 O3 C32 116.39(18) . . ?
C6 C1 N1 107.27(15) . . ?
C2 C1 N1 131.78(17) . . ?
C2 C1 C6 120.95(17) . . ?
C24 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C24 122.14(19) . . ?
N1 C7 N2 109.28(16) . . ?
N1 C7 C8 121.82(16) . . ?
N2 C7 C8 128.85(16) . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.39(18) . . ?
C9 C10 H10 119.8 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C16 121.94(18) . . ?
C16 C11 H11 119.0 . . ?
C29 C24 B1 119.78(16) . . ?
C25 C24 C29 116.01(18) . . ?
C25 C24 B1 124.19(18) . . ?
N2 C6 C1 106.39(16) . . ?
N2 C6 C5 131.63(17) . . ?
C5 C6 C1 121.97(17) . . ?
C19 C18 C23 115.9(2) . . ?
C19 C18 B1 123.37(18) . . ?
C23 C18 B1 120.64(18) . . ?
C15 C17 C8 124.35(17) . . ?
C15 C17 C16 116.74(17) . . ?
C16 C17 C8 118.88(17) . . ?
C17 C8 C7 125.78(17) . . ?
C9 C8 C7 114.91(16) . . ?
C9 C8 C17 119.14(17) . . ?
O1 C9 C10 116.32(17) . . ?
O1 C9 C8 122.87(16) . . ?
C8 C9 C10 120.73(17) . . ?
C17 C15 H15 119.2 . . ?
C14 C15 C17 121.58(19) . . ?
C14 C15 H15 119.2 . . ?
C11 C16 C17 118.85(17) . . ?
C12 C16 C11 121.27(18) . . ?
C12 C16 C17 119.88(19) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.1 . . ?
C1 C2 H2A 121.5 . . ?
C3 C2 C1 116.99(17) . . ?
C3 C2 H2A 121.5 . . ?
C6 C5 H5 121.8 . . ?
C4 C5 C6 116.47(18) . . ?
C4 C5 H5 121.8 . . ?
C24 C25 H25 118.6 . . ?
C26 C25 C24 122.8(2) . . ?
C26 C25 H25 118.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.48(18) . . ?
C4 C3 H3 119.3 . . ?
C16 C12 H12 119.2 . . ?
C13 C12 C16 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.50(19) . . ?
C27 C26 H26 120.2 . . ?
O3 C31 C30 112.0(2) . . ?
O2 C31 O3 123.3(2) . . ?
O2 C31 C30 124.7(2) . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.71(19) . . ?
C26 C27 H27 120.1 . . ?
C18 C23 H23 118.9 . . ?
C22 C23 C18 122.1(2) . . ?
C22 C23 H23 118.9 . . ?
C5 C4 C3 122.12(18) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C12 C13 C14 119.24(19) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
O1 B1 N1 104.11(14) . . ?
O1 B1 C24 106.08(16) . . ?
O1 B1 C18 111.22(16) . . ?
N1 B1 C24 110.49(16) . . ?
N1 B1 C18 110.22(16) . . ?
C18 B1 C24 114.19(15) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
O3 C32 H32A 109.7 . . ?
O3 C32 H32B 109.7 . . ?
O3 C32 C33 110.0(2) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C6 N2 -0.6(2) . . . . ?
N1 C1 C6 C5 178.23(16) . . . . ?
N1 C1 C2 C3 -178.73(19) . . . . ?
N1 C7 C8 C17 -167.45(17) . . . . ?
N1 C7 C8 C9 17.3(3) . . . . ?
N2 C7 C8 C17 15.6(3) . . . . ?
N2 C7 C8 C9 -159.67(18) . . . . ?
N2 C6 C5 C4 179.10(19) . . . . ?
C1 N1 C7 N2 -1.2(2) . . . . ?
C1 N1 C7 C8 -178.74(16) . . . . ?
C1 N1 B1 O1 152.55(17) . . . . ?
C1 N1 B1 C24 39.0(2) . . . . ?
C1 N1 B1 C18 -88.1(2) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C29 C24 C25 C26 -0.9(3) . . . . ?
C29 C24 B1 O1 -41.4(2) . . . . ?
C29 C24 B1 N1 70.8(2) . . . . ?
C29 C24 B1 C18 -164.24(17) . . . . ?
C29 C28 C27 C26 0.6(3) . . . . ?
C7 N1 C1 C6 1.1(2) . . . . ?
C7 N1 C1 C2 -179.13(19) . . . . ?
C7 N1 B1 O1 -24.3(2) . . . . ?
C7 N1 B1 C24 -137.79(17) . . . . ?
C7 N1 B1 C18 95.07(19) . . . . ?
C7 N2 C6 C1 -0.1(2) . . . . ?
C7 N2 C6 C5 -178.8(2) . . . . ?
C7 C8 C9 O1 -3.5(3) . . . . ?
C7 C8 C9 C10 173.24(17) . . . . ?
C10 C11 C16 C17 -0.9(3) . . . . ?
C10 C11 C16 C12 178.7(2) . . . . ?
C11 C10 C9 O1 177.26(17) . . . . ?
C11 C10 C9 C8 0.3(3) . . . . ?
C11 C16 C12 C13 -179.0(2) . . . . ?
C24 C29 C28 C27 -0.9(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C6 N2 C7 N1 0.8(2) . . . . ?
C6 N2 C7 C8 178.13(18) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C18 C23 C22 C21 -0.7(3) . . . . ?
C17 C8 C9 O1 -179.05(16) . . . . ?
C17 C8 C9 C10 -2.3(3) . . . . ?
C17 C15 C14 C13 -1.1(3) . . . . ?
C17 C16 C12 C13 0.6(3) . . . . ?
C8 C17 C15 C14 -179.15(18) . . . . ?
C8 C17 C16 C11 -1.1(3) . . . . ?
C8 C17 C16 C12 179.31(18) . . . . ?
C9 O1 B1 N1 38.7(2) . . . . ?
C9 O1 B1 C24 155.35(16) . . . . ?
C9 O1 B1 C18 -79.9(2) . . . . ?
C9 C10 C11 C16 1.3(3) . . . . ?
C15 C17 C8 C7 9.6(3) . . . . ?
C15 C17 C8 C9 -175.31(18) . . . . ?
C15 C17 C16 C11 177.02(17) . . . . ?
C15 C17 C16 C12 -2.5(3) . . . . ?
C15 C14 C13 C12 -1.1(3) . . . . ?
C16 C17 C8 C7 -172.36(17) . . . . ?
C16 C17 C8 C9 2.7(3) . . . . ?
C16 C17 C15 C14 2.8(3) . . . . ?
C16 C12 C13 C14 1.3(3) . . . . ?
C28 C29 C24 C25 1.0(3) . . . . ?
C28 C29 C24 B1 179.36(18) . . . . ?
C2 C1 C6 N2 179.61(16) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C25 C24 B1 O1 136.79(18) . . . . ?
C25 C24 B1 N1 -111.0(2) . . . . ?
C25 C24 B1 C18 13.9(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C31 O3 C32 C33 81.4(3) . . . . ?
C19 C18 C23 C22 0.4(3) . . . . ?
C19 C18 B1 O1 149.87(17) . . . . ?
C19 C18 B1 N1 34.9(2) . . . . ?
C19 C18 B1 C24 -90.1(2) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C23 C18 B1 O1 -33.4(2) . . . . ?
C23 C18 B1 N1 -148.37(17) . . . . ?
C23 C18 B1 C24 86.6(2) . . . . ?
C23 C22 C21 C20 0.7(3) . . . . ?
B1 O1 C9 C10 155.25(18) . . . . ?
B1 O1 C9 C8 -27.9(3) . . . . ?
B1 N1 C1 C6 -176.05(18) . . . . ?
B1 N1 C1 C2 3.7(3) . . . . ?
B1 N1 C7 N2 176.23(16) . . . . ?
B1 N1 C7 C8 -1.3(3) . . . . ?
B1 C24 C25 C26 -179.17(18) . . . . ?
B1 C18 C19 C20 176.74(18) . . . . ?
B1 C18 C23 C22 -176.51(18) . . . . ?
C32 O3 C31 O2 1.6(3) . . . . ?
C32 O3 C31 C30 -178.68(19) . . . . ?

_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_hnbi-b_meoh
_database_code_depnum_ccdc_archive 'CCDC 2208755'
loop_
_audit_author_name
_audit_author_address
'Pradip Gaikwad'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_hnbi-b_meoh         
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The quality of diffraction data is not good on account of
poorly diffracting crystals
;
_vrf_PLAT020_hnbi-b_meoh         
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.339 Report
RESPONSE: The quality of diffraction data is not good on account of
poorly diffracting crystals
;
_vrf_PLAT414_hnbi-b_meoh         
;
PROBLEM: Short Intra D-H..H-X H2 ..H26 . 1.84 Ang.
RESPONSE: The quality of diffraction data is not good on account of
poorly diffracting crystals
;
# end Validation Reply Form
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Pbca
_chemical_formula_moiety         '3(C29 H21 B N2 O), C H4 O'
_chemical_formula_sum            'C88 H67 B3 N6 O4'
_chemical_formula_weight         1304.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.0502(19)
_cell_length_b                   15.0301(15)
_cell_length_c                   47.798(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12967(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9185
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1715 before and 0.0979 after correction.
The Ratio of minimum to maximum transmission is 0.6971.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod-shaped
_exptl_crystal_F_000             5472
_exptl_crystal_preparation       'vapour diffusion method'
_exptl_crystal_recrystallization_method 'vapour diffusion method'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3389
_diffrn_reflns_av_unetI/netI     0.1954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            262021
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.174
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9591
_reflns_number_total             19197
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00162(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         19197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      1.021
_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)+(0.0208P)²+8.3142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1998
_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:
 C39(H39), C66(H66), C41(H41), C68(H68), C40(H40), C67(H67), C38(H38),
 C46(H46), C51(H51), C35(H35), C87(H87), C43(H43), C70(H70), C12(H12), C80(H80),
  C52(H52), C72(H72), C84(H84), C55(H55), C11(H11), C31(H31), C37(H37),
 C81(H81), C14(H14), C22(H22), C2(H2A), C58(H58), C69(H69), C86(H86), C75(H75),
 C56(H56), C57(H57), C73(H73), C6(H6A), C26(H26), C85(H85), C16(H16), C17(H17),
 C8(H8), C61(H61), C23(H23), C64(H64), C60(H60), C45(H45), C5(H5), C15(H15),
 C4(H4A), C44(H44), C3(H3), C29(H29), C10(H10), C9(H9), C27(H27), C74(H74),
 C32(H32), C34(H34), C33(H33), C62(H62), C63(H63), C28(H28)
2.b Idealised Me refined as rotating group:
 C88(H88A,H88B,H88C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'Direct Method'
_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
O2 O 0.88665(10) 0.34334(12) 0.62117(4) 0.0171(4) Uani 1 1 d . . . . .
O3 O 1.13225(10) 0.86675(12) 0.52077(4) 0.0166(4) Uani 1 1 d . . . . .
O1 O 0.64577(11) 0.55626(12) 0.69449(4) 0.0204(5) Uani 1 1 d . . . . .
O4 O 0.66310(11) 0.58932(14) 0.53613(5) 0.0234(5) Uani 1 1 d . . . . .
N3 N 0.87179(12) 0.49648(14) 0.63681(5) 0.0155(5) Uani 1 1 d . . . . .
N5 N 1.09027(12) 0.98140(14) 0.55299(5) 0.0150(5) Uani 1 1 d . . . . .
N4 N 0.76590(14) 0.54702(15) 0.65336(5) 0.0174(5) Uani 1 1 d . . . . .
N6 N 0.97572(14) 1.03174(14) 0.55156(5) 0.0166(5) Uani 1 1 d . . . . .
N1 N 0.60849(13) 0.44012(15) 0.72722(5) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.50595(14) 0.36479(15) 0.72266(6) 0.0202(6) Uani 1 1 d . . . . .
C42 C 0.88683(16) 0.57359(17) 0.65172(6) 0.0157(6) Uani 1 1 d . . . . .
C47 C 0.82006(15) 0.60467(18) 0.66249(6) 0.0163(6) Uani 1 1 d . . . . .
C30 C 1.00393(16) 0.42327(17) 0.63208(6) 0.0161(6) Uani 1 1 d . . . . .
C48 C 0.79894(16) 0.48220(18) 0.63803(6) 0.0170(6) Uani 1 1 d . . . . .
C77 C 1.02133(15) 0.96308(17) 0.54522(6) 0.0164(6) Uani 1 1 d . . . . .
C76 C 1.01781(16) 1.09675(18) 0.56424(6) 0.0175(6) Uani 1 1 d . . . . .
C65 C 1.23293(15) 0.95666(17) 0.54298(6) 0.0153(6) Uani 1 1 d . . . . .
C49 C 0.76510(15) 0.40553(17) 0.62523(6) 0.0159(6) Uani 1 1 d . . . . .
C39 C 0.92855(16) 0.53735(19) 0.53219(7) 0.0215(7) Uani 1 1 d . . . . .
H39 H 0.930463 0.559953 0.513644 0.026 Uiso 1 1 calc R U . . .
C50 C 0.81353(16) 0.33668(18) 0.61858(6) 0.0169(6) Uani 1 1 d . . . . .
C19 C 0.54276(16) 0.44003(18) 0.71498(6) 0.0191(6) Uani 1 1 d . . . . .
C66 C 1.29759(16) 0.92332(18) 0.55453(6) 0.0189(6) Uani 1 1 d . . . . .
H66 H 1.295077 0.872052 0.566114 0.023 Uiso 1 1 calc R U . . .
C53 C 0.66028(16) 0.31093(19) 0.61141(6) 0.0191(6) Uani 1 1 d . . . . .
C41 C 0.91538(16) 0.41462(19) 0.56400(6) 0.0199(6) Uani 1 1 d . . . . .
H41 H 0.908442 0.352565 0.566705 0.024 Uiso 1 1 calc R U . . .
C68 C 1.37049(16) 1.03838(19) 0.53334(6) 0.0206(6) Uani 1 1 d . . . . .
H68 H 1.416819 1.066831 0.530367 0.025 Uiso 1 1 calc R U . . .
C79 C 1.06178(15) 0.84126(17) 0.51656(6) 0.0159(6) Uani 1 1 d . . . . .
C71 C 1.09010(16) 1.06551(17) 0.56516(6) 0.0160(6) Uani 1 1 d . . . . .
C82 C 0.91812(17) 0.78005(18) 0.50637(6) 0.0199(7) Uani 1 1 d . . . . .
C13 C 0.61511(16) 0.36358(18) 0.74344(6) 0.0179(6) Uani 1 1 d . . . . .
C40 C 0.91809(16) 0.44800(19) 0.53698(6) 0.0219(7) Uani 1 1 d . . . . .
H40 H 0.912652 0.408627 0.521571 0.026 Uiso 1 1 calc R U . . .
C67 C 1.36598(16) 0.9627(2) 0.54965(6) 0.0209(7) Uani 1 1 d . . . . .
H67 H 1.409579 0.937596 0.557516 0.025 Uiso 1 1 calc R U . . .
C38 C 0.93625(17) 0.5939(2) 0.55497(6) 0.0234(7) Uani 1 1 d . . . . .
H38 H 0.943272 0.655858 0.552150 0.028 Uiso 1 1 calc R U . . .
C83 C 0.92934(16) 0.84851(17) 0.52630(6) 0.0174(6) Uani 1 1 d . . . . .
C46 C 0.81474(17) 0.68269(19) 0.67783(6) 0.0221(7) Uani 1 1 d . . . . .
H46 H 0.768964 0.703128 0.685231 0.027 Uiso 1 1 calc R U . . .
C36 C 0.92251(14) 0.46927(17) 0.58710(6) 0.0164(6) Uani 1 1 d . . . . .
C18 C 0.54976(17) 0.31531(18) 0.74044(7) 0.0206(7) Uani 1 1 d . . . . .
C51 C 0.78506(16) 0.25293(18) 0.60989(6) 0.0205(7) Uani 1 1 d . . . . .
H51 H 0.818080 0.205191 0.606109 0.025 Uiso 1 1 calc R U . . .
C20 C 0.51881(16) 0.51018(18) 0.69650(6) 0.0179(6) Uani 1 1 d . . . . .
C35 C 1.06735(16) 0.45992(19) 0.62050(7) 0.0229(7) Uani 1 1 d . . . . .
H35 H 1.062770 0.495916 0.604250 0.028 Uiso 1 1 calc R U . . .
C87 C 0.84646(17) 0.74422(19) 0.50252(7) 0.0235(7) Uani 1 1 d . . . . .
H87 H 0.838763 0.699843 0.488669 0.028 Uiso 1 1 calc R U . . .
C43 C 0.95243(16) 0.62027(19) 0.65617(7) 0.0220(7) Uani 1 1 d . . . . .
H43 H 0.998456 0.599358 0.649122 0.026 Uiso 1 1 calc R U . . .
C70 C 1.23933(16) 1.03134(18) 0.52584(6) 0.0198(6) Uani 1 1 d . . . . .
H70 H 1.196308 1.054566 0.517023 0.024 Uiso 1 1 calc R U . . .
C12 C 0.76628(17) 0.41246(18) 0.70397(6) 0.0208(7) Uani 1 1 d . . . . .
H12 H 0.727439 0.380766 0.694995 0.025 Uiso 1 1 calc R U . . .
C54 C 0.68696(15) 0.39513(18) 0.62038(6) 0.0176(6) Uani 1 1 d . . . . .
C78 C 1.00314(16) 0.88304(18) 0.53004(6) 0.0168(6) Uani 1 1 d . . . . .
C80 C 1.04932(17) 0.77373(18) 0.49688(6) 0.0205(7) Uani 1 1 d . . . . .
H80 H 1.089987 0.747702 0.487273 0.025 Uiso 1 1 calc R U . . .
C7 C 0.74843(16) 0.48519(18) 0.72108(6) 0.0184(6) Uani 1 1 d . . . . .
C52 C 0.71156(17) 0.24092(19) 0.60698(7) 0.0218(7) Uani 1 1 d . . . . .
H52 H 0.693534 0.183866 0.601806 0.026 Uiso 1 1 calc R U . . .
C21 C 0.57470(16) 0.56486(18) 0.68652(6) 0.0191(6) Uani 1 1 d . . . . .
C72 C 1.14662(17) 1.11709(18) 0.57680(6) 0.0193(6) Uani 1 1 d . . . . .
H72 H 1.196279 1.096369 0.577712 0.023 Uiso 1 1 calc R U . . .
C84 C 0.86817(16) 0.87462(19) 0.54281(7) 0.0221(7) Uani 1 1 d . . . . .
H84 H 0.874555 0.918690 0.556850 0.026 Uiso 1 1 calc R U . . .
C55 C 0.63483(16) 0.4651(2) 0.62258(6) 0.0208(6) Uani 1 1 d . . . . .
H55 H 0.651321 0.522991 0.627547 0.025 Uiso 1 1 calc R U . . .
C59 C 1.15337(15) 0.84119(18) 0.57390(7) 0.0192(6) Uani 1 1 d . . . . .
C11 C 0.83878(17) 0.38545(19) 0.69976(7) 0.0239(7) Uani 1 1 d . . . . .
H11 H 0.849144 0.335843 0.688084 0.029 Uiso 1 1 calc R U . . .
C25 C 0.44434(16) 0.52247(18) 0.68695(6) 0.0186(6) Uani 1 1 d . . . . .
C31 C 1.01476(17) 0.37155(19) 0.65608(7) 0.0227(7) Uani 1 1 d . . . . .
H31 H 0.972888 0.344977 0.664754 0.027 Uiso 1 1 calc R U . . .
C37 C 0.93368(17) 0.55973(19) 0.58159(7) 0.0241(7) Uani 1 1 d . . . . .
H37 H 0.939753 0.599217 0.596939 0.029 Uiso 1 1 calc R U . . .
C1 C 0.64970(16) 0.59304(18) 0.74741(6) 0.0194(6) Uani 1 1 d . . . . .
C81 C 0.97936(16) 0.74545(18) 0.49150(6) 0.0204(6) Uani 1 1 d . . . . .
H81 H 0.971409 0.701621 0.477500 0.025 Uiso 1 1 calc R U . . .
C14 C 0.67218(16) 0.33180(19) 0.75989(6) 0.0207(7) Uani 1 1 d . . . . .
H14 H 0.716811 0.364419 0.762295 0.025 Uiso 1 1 calc R U . . .
C22 C 0.55989(17) 0.63006(19) 0.66615(7) 0.0223(7) Uani 1 1 d . . . . .
H22 H 0.598649 0.667583 0.659702 0.027 Uiso 1 1 calc R U . . .
C24 C 0.43052(17) 0.58732(19) 0.66598(6) 0.0215(7) Uani 1 1 d . . . . .
C2 C 0.63106(17) 0.5700(2) 0.77473(7) 0.0244(7) Uani 1 1 d . . . . .
H2A H 0.622322 0.509107 0.778895 0.029 Uiso 1 1 calc R U . . .
C58 C 0.58472(17) 0.29864(19) 0.60658(7) 0.0227(7) Uani 1 1 d . . . . .
H58 H 0.567303 0.241727 0.600965 0.027 Uiso 1 1 calc R U . . .
C69 C 1.30662(17) 1.0722(2) 0.52141(7) 0.0234(7) Uani 1 1 d . . . . .
H69 H 1.309180 1.123975 0.510071 0.028 Uiso 1 1 calc R U . . .
C86 C 0.78834(17) 0.77225(19) 0.51833(7) 0.0275(8) Uani 1 1 d . . . . .
H86 H 0.740358 0.747915 0.515469 0.033 Uiso 1 1 calc R U . . .
C75 C 0.99780(18) 1.17962(18) 0.57482(6) 0.0222(7) Uani 1 1 d . . . . .
H75 H 0.947987 1.200004 0.574471 0.027 Uiso 1 1 calc R U . . .
C56 C 0.56098(16) 0.4508(2) 0.61767(7) 0.0243(7) Uani 1 1 d . . . . .
H56 H 0.527003 0.498617 0.619698 0.029 Uiso 1 1 calc R U . . .
C57 C 0.53491(17) 0.3672(2) 0.60977(7) 0.0250(7) Uani 1 1 d . . . . .
H57 H 0.483548 0.357726 0.606624 0.030 Uiso 1 1 calc R U . . .
C73 C 1.12673(18) 1.19936(18) 0.58689(6) 0.0223(7) Uani 1 1 d . . . . .
H73 H 1.163937 1.236188 0.594855 0.027 Uiso 1 1 calc R U . . .
C6 C 0.65937(17) 0.68330(19) 0.74216(7) 0.0233(7) Uani 1 1 d . . . . .
H6A H 0.671211 0.702104 0.723722 0.028 Uiso 1 1 calc R U . . .
C26 C 0.38175(17) 0.47914(19) 0.69836(7) 0.0229(7) Uani 1 1 d . . . . .
H26 H 0.388511 0.436741 0.712875 0.028 Uiso 1 1 calc R U . . .
C85 C 0.79977(16) 0.83723(19) 0.53884(7) 0.0244(7) Uani 1 1 d . . . . .
H85 H 0.759425 0.855730 0.550198 0.029 Uiso 1 1 calc R U . . .
C16 C 0.59609(18) 0.20303(19) 0.76931(7) 0.0242(7) Uani 1 1 d . . . . .
H16 H 0.590933 0.147379 0.778534 0.029 Uiso 1 1 calc R U . . .
C17 C 0.53904(17) 0.23351(19) 0.75323(7) 0.0225(7) Uani 1 1 d . . . . .
H17 H 0.494535 0.200589 0.750922 0.027 Uiso 1 1 calc R U . . .
C8 C 0.80743(17) 0.5288(2) 0.73389(6) 0.0219(7) Uani 1 1 d . . . . .
H8 H 0.797613 0.577743 0.745905 0.026 Uiso 1 1 calc R U . . .
C61 C 1.16524(17) 0.8154(2) 0.62397(7) 0.0280(7) Uani 1 1 d . . . . .
H61 H 1.172725 0.838661 0.642237 0.034 Uiso 1 1 calc R U . . .
C23 C 0.49078(17) 0.63947(19) 0.65573(7) 0.0238(7) Uani 1 1 d . . . . .
H23 H 0.482105 0.681641 0.641293 0.029 Uiso 1 1 calc R U . . .
C64 C 1.14382(18) 0.7497(2) 0.57101(7) 0.0269(7) Uani 1 1 d . . . . .
H64 H 1.136241 0.725712 0.552837 0.032 Uiso 1 1 calc R U . . .
C60 C 1.16427(16) 0.8721(2) 0.60106(7) 0.0240(7) Uani 1 1 d . . . . .
H60 H 1.171266 0.934018 0.603992 0.029 Uiso 1 1 calc R U . . .
C45 C 0.88027(17) 0.7290(2) 0.68168(7) 0.0254(7) Uani 1 1 d . . . . .
H45 H 0.879237 0.783520 0.691744 0.030 Uiso 1 1 calc R U . . .
C5 C 0.65215(17) 0.7473(2) 0.76331(7) 0.0269(7) Uani 1 1 d . . . . .
H5 H 0.658198 0.808601 0.759058 0.032 Uiso 1 1 calc R U . . .
C15 C 0.66142(18) 0.2506(2) 0.77266(7) 0.0252(7) Uani 1 1 d . . . . .
H15 H 0.699657 0.226570 0.784041 0.030 Uiso 1 1 calc R U . . .
C4 C 0.63627(17) 0.7212(2) 0.79028(7) 0.0276(8) Uani 1 1 d . . . . .
H4A H 0.633261 0.764054 0.804844 0.033 Uiso 1 1 calc R U . . .
C44 C 0.94757(18) 0.6983(2) 0.67129(7) 0.0269(7) Uani 1 1 d . . . . .
H44 H 0.991256 0.731841 0.674690 0.032 Uiso 1 1 calc R U . . .
C3 C 0.62468(18) 0.6314(2) 0.79601(7) 0.0277(7) Uani 1 1 d . . . . .
H3 H 0.612478 0.612701 0.814428 0.033 Uiso 1 1 calc R U . . .
C29 C 0.35813(17) 0.6026(2) 0.65653(7) 0.0272(7) Uani 1 1 d . . . . .
H29 H 0.349760 0.645301 0.642212 0.033 Uiso 1 1 calc R U . . .
C10 C 0.89610(17) 0.4309(2) 0.71262(7) 0.0254(7) Uani 1 1 d . . . . .
H10 H 0.945959 0.412795 0.709783 0.030 Uiso 1 1 calc R U . . .
C9 C 0.88044(18) 0.5025(2) 0.72952(7) 0.0264(7) Uani 1 1 d . . . . .
H9 H 0.919665 0.534100 0.738277 0.032 Uiso 1 1 calc R U . . .
C27 C 0.31178(17) 0.4968(2) 0.68900(7) 0.0268(7) Uani 1 1 d . . . . .
H27 H 0.270748 0.467261 0.697286 0.032 Uiso 1 1 calc R U . . .
C74 C 1.05453(19) 1.23071(19) 0.58589(7) 0.0264(7) Uani 1 1 d . . . . .
H74 H 1.043762 1.288382 0.592938 0.032 Uiso 1 1 calc R U . . .
C32 C 1.08350(19) 0.3577(2) 0.66760(8) 0.0321(8) Uani 1 1 d . . . . .
H32 H 1.088557 0.322701 0.684040 0.038 Uiso 1 1 calc R U . . .
C34 C 1.13684(17) 0.4461(2) 0.63165(7) 0.0295(8) Uani 1 1 d . . . . .
H34 H 1.179104 0.472118 0.623082 0.035 Uiso 1 1 calc R U . . .
C33 C 1.14472(18) 0.3945(2) 0.65526(8) 0.0341(8) Uani 1 1 d . . . . .
H33 H 1.192506 0.384518 0.662973 0.041 Uiso 1 1 calc R U . . .
C88 C 0.73297(16) 0.5678(2) 0.54861(7) 0.0272(7) Uani 1 1 d . . . . .
H88A H 0.758933 0.524350 0.536874 0.041 Uiso 1 1 calc R U . . .
H88B H 0.724761 0.542436 0.567241 0.041 Uiso 1 1 calc R U . . .
H88C H 0.763018 0.621841 0.550246 0.041 Uiso 1 1 calc R U . . .
C62 C 1.15530(18) 0.7250(2) 0.62015(8) 0.0332(8) Uani 1 1 d . . . . .
H62 H 1.155595 0.685703 0.635722 0.040 Uiso 1 1 calc R U . . .
C63 C 1.1450(2) 0.6928(2) 0.59358(8) 0.0368(9) Uani 1 1 d . . . . .
H63 H 1.138605 0.630675 0.590731 0.044 Uiso 1 1 calc R U . . .
C28 C 0.29984(19) 0.5576(2) 0.66746(7) 0.0315(8) Uani 1 1 d . . . . .
H28 H 0.251232 0.567459 0.660496 0.038 Uiso 1 1 calc R U . . .
B2 B 0.92291(18) 0.4333(2) 0.61868(7) 0.0155(7) Uani 1 1 d . . . . .
B3 B 1.15433(18) 0.9096(2) 0.54830(7) 0.0158(7) Uani 1 1 d . . . . .
B1 B 0.66424(18) 0.5204(2) 0.72323(7) 0.0177(7) Uani 1 1 d . . . . .
H6 H 0.9267(16) 1.0367(18) 0.5465(6) 0.013(7) Uiso 1 1 d . . . . .
H4 H 0.7199(17) 0.5376(19) 0.6605(7) 0.022(8) Uiso 1 1 d . . . . .
H4B H 0.672(2) 0.597(3) 0.5180(9) 0.058(14) Uiso 1 1 d . . . . .
H2 H 0.461(2) 0.351(2) 0.7154(8) 0.042(11) Uiso 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
O2 C50 1.329(3) . ?
O2 B2 1.507(4) . ?
O3 C79 1.343(3) . ?
O3 B3 1.518(4) . ?
O1 C21 1.344(3) . ?
O1 B1 1.513(4) . ?
O4 C88 1.432(4) . ?
O4 H4B 0.89(4) . ?
N3 C42 1.387(3) . ?
N3 C48 1.333(4) . ?
N3 B2 1.583(4) . ?
N5 C77 1.328(3) . ?
N5 C71 1.392(3) . ?
N5 B3 1.597(4) . ?
N4 C47 1.377(4) . ?
N4 C48 1.357(4) . ?
N4 H4 0.91(3) . ?
N6 C77 1.354(3) . ?
N6 C76 1.378(4) . ?
N6 H6 0.92(3) . ?
N1 C19 1.323(4) . ?
N1 C13 1.393(4) . ?
N1 B1 1.582(4) . ?
N2 C19 1.362(4) . ?
N2 C18 1.379(4) . ?
N2 H2 0.90(4) . ?
C42 C47 1.391(4) . ?
C42 C43 1.393(4) . ?
C47 C46 1.386(4) . ?
C30 C35 1.386(4) . ?
C30 C31 1.400(4) . ?
C30 B2 1.604(4) . ?
C48 C49 1.441(4) . ?
C77 C78 1.443(4) . ?
C76 C71 1.387(4) . ?
C76 C75 1.392(4) . ?
C65 C66 1.385(4) . ?
C65 C70 1.394(4) . ?
C65 B3 1.605(4) . ?
C49 C50 1.391(4) . ?
C49 C54 1.438(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(4) . ?
C39 C38 1.388(4) . ?
C50 C51 1.422(4) . ?
C19 C20 1.442(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.389(4) . ?
C53 C54 1.420(4) . ?
C53 C52 1.417(4) . ?
C53 C58 1.396(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.386(4) . ?
C41 C36 1.382(4) . ?
C68 H68 0.9500 . ?
C68 C67 1.382(4) . ?
C68 C69 1.383(4) . ?
C79 C78 1.389(4) . ?
C79 C80 1.402(4) . ?
C71 C72 1.397(4) . ?
C82 C83 1.417(4) . ?
C82 C87 1.413(4) . ?
C82 C81 1.413(4) . ?
C13 C18 1.392(4) . ?
C13 C14 1.381(4) . ?
C40 H40 0.9500 . ?
C67 H67 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.373(4) . ?
C83 C78 1.441(4) . ?
C83 C84 1.413(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.385(4) . ?
C36 C37 1.399(4) . ?
C36 B2 1.604(4) . ?
C18 C17 1.387(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.346(4) . ?
C20 C21 1.386(4) . ?
C20 C25 1.432(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.379(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.360(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(4) . ?
C70 H70 0.9500 . ?
C70 C69 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C7 1.403(4) . ?
C12 C11 1.385(4) . ?
C54 C55 1.415(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.357(4) . ?
C7 C8 1.392(4) . ?
C7 B1 1.612(4) . ?
C52 H52 0.9500 . ?
C21 C22 1.407(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.370(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(4) . ?
C59 C64 1.393(4) . ?
C59 C60 1.392(4) . ?
C59 B3 1.599(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(4) . ?
C25 C24 1.420(4) . ?
C25 C26 1.414(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(4) . ?
C37 H37 0.9500 . ?
C1 C2 1.392(4) . ?
C1 C6 1.391(4) . ?
C1 B1 1.612(4) . ?
C81 H81 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.351(4) . ?
C24 C23 1.427(4) . ?
C24 C29 1.402(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.379(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.376(4) . ?
C69 H69 0.9500 . ?
C86 H86 0.9500 . ?
C86 C85 1.399(5) . ?
C75 H75 0.9500 . ?
C75 C74 1.385(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(4) . ?
C57 H57 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.387(4) . ?
C6 H6A 0.9500 . ?
C6 C5 1.401(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(4) . ?
C85 H85 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.364(4) . ?
C16 C15 1.388(4) . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.392(4) . ?
C61 H61 0.9500 . ?
C61 C60 1.388(4) . ?
C61 C62 1.383(5) . ?
C23 H23 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.377(4) . ?
C60 H60 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.391(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(5) . ?
C15 H15 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.392(4) . ?
C44 H44 0.9500 . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.356(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.374(4) . ?
C9 H9 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.394(5) . ?
C74 H74 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.370(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.376(5) . ?
C33 H33 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C63 1.372(5) . ?
C63 H63 0.9500 . ?
C28 H28 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
C50 O2 B2 119.4(2) . . ?
C79 O3 B3 120.0(2) . . ?
C21 O1 B1 120.1(2) . . ?
C88 O4 H4B 106(3) . . ?
C42 N3 B2 131.9(2) . . ?
C48 N3 C42 107.8(2) . . ?
C48 N3 B2 120.1(2) . . ?
C77 N5 C71 107.7(2) . . ?
C77 N5 B3 120.0(2) . . ?
C71 N5 B3 132.4(2) . . ?
C47 N4 H4 129.0(19) . . ?
C48 N4 C47 108.1(2) . . ?
C48 N4 H4 119.4(19) . . ?
C77 N6 C76 107.7(2) . . ?
C77 N6 H6 126.0(18) . . ?
C76 N6 H6 126.0(17) . . ?
C19 N1 C13 108.8(2) . . ?
C19 N1 B1 121.2(2) . . ?
C13 N1 B1 129.9(2) . . ?
C19 N2 C18 109.5(3) . . ?
C19 N2 H2 122(2) . . ?
C18 N2 H2 128(2) . . ?
N3 C42 C47 107.5(2) . . ?
N3 C42 C43 131.7(3) . . ?
C47 C42 C43 120.7(3) . . ?
N4 C47 C42 106.6(2) . . ?
N4 C47 C46 130.6(3) . . ?
C46 C47 C42 122.7(3) . . ?
C35 C30 C31 115.7(3) . . ?
C35 C30 B2 123.8(3) . . ?
C31 C30 B2 120.4(3) . . ?
N3 C48 N4 110.0(2) . . ?
N3 C48 C49 121.9(2) . . ?
N4 C48 C49 128.1(3) . . ?
N5 C77 N6 110.4(2) . . ?
N5 C77 C78 121.8(2) . . ?
N6 C77 C78 127.6(3) . . ?
N6 C76 C71 107.0(2) . . ?
N6 C76 C75 130.6(3) . . ?
C71 C76 C75 122.4(3) . . ?
C66 C65 C70 117.1(3) . . ?
C66 C65 B3 121.5(3) . . ?
C70 C65 B3 121.4(2) . . ?
C50 C49 C48 115.2(3) . . ?
C50 C49 C54 119.9(2) . . ?
C54 C49 C48 124.8(2) . . ?
C40 C39 H39 120.6 . . ?
C40 C39 C38 118.7(3) . . ?
C38 C39 H39 120.6 . . ?
O2 C50 C49 123.1(2) . . ?
O2 C50 C51 116.9(2) . . ?
C49 C50 C51 119.9(3) . . ?
N1 C19 N2 108.6(3) . . ?
N1 C19 C20 122.6(3) . . ?
N2 C19 C20 128.8(3) . . ?
C65 C66 H66 119.1 . . ?
C65 C66 C67 121.9(3) . . ?
C67 C66 H66 119.1 . . ?
C52 C53 C54 119.0(3) . . ?
C58 C53 C54 119.9(3) . . ?
C58 C53 C52 121.0(3) . . ?
C40 C41 H41 119.1 . . ?
C36 C41 H41 119.1 . . ?
C36 C41 C40 121.7(3) . . ?
C67 C68 H68 120.5 . . ?
C67 C68 C69 119.1(3) . . ?
C69 C68 H68 120.5 . . ?
O3 C79 C78 121.5(3) . . ?
O3 C79 C80 117.3(3) . . ?
C78 C79 C80 121.1(3) . . ?
N5 C71 C72 132.0(3) . . ?
C76 C71 N5 107.2(2) . . ?
C76 C71 C72 120.8(3) . . ?
C87 C82 C83 119.7(3) . . ?
C87 C82 C81 120.7(3) . . ?
C81 C82 C83 119.6(3) . . ?
C18 C13 N1 107.5(3) . . ?
C14 C13 N1 131.8(3) . . ?
C14 C13 C18 120.7(3) . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(3) . . ?
C68 C67 H67 120.1 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C82 C83 C78 118.5(3) . . ?
C84 C83 C82 117.8(3) . . ?
C84 C83 C78 123.6(3) . . ?
C47 C46 H46 122.1 . . ?
C45 C46 C47 115.9(3) . . ?
C45 C46 H46 122.1 . . ?
C41 C36 C37 116.1(3) . . ?
C41 C36 B2 123.5(2) . . ?
C37 C36 B2 120.3(3) . . ?
N2 C18 C13 105.6(2) . . ?
N2 C18 C17 132.1(3) . . ?
C17 C18 C13 122.3(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C21 C20 C19 115.2(3) . . ?
C21 C20 C25 119.8(3) . . ?
C25 C20 C19 124.8(3) . . ?
C30 C35 H35 118.7 . . ?
C34 C35 C30 122.5(3) . . ?
C34 C35 H35 118.7 . . ?
C82 C87 H87 119.5 . . ?
C86 C87 C82 121.1(3) . . ?
C86 C87 H87 119.5 . . ?
C42 C43 H43 121.5 . . ?
C44 C43 C42 117.0(3) . . ?
C44 C43 H43 121.5 . . ?
C65 C70 H70 119.3 . . ?
C69 C70 C65 121.5(3) . . ?
C69 C70 H70 119.3 . . ?
C7 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C7 122.0(3) . . ?
C53 C54 C49 118.6(2) . . ?
C55 C54 C49 124.0(3) . . ?
C55 C54 C53 117.3(3) . . ?
C79 C78 C77 115.9(3) . . ?
C79 C78 C83 119.0(3) . . ?
C83 C78 C77 125.0(3) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.2(3) . . ?
C81 C80 H80 119.9 . . ?
C12 C7 B1 120.6(3) . . ?
C8 C7 C12 116.6(3) . . ?
C8 C7 B1 122.6(3) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 C53 121.9(3) . . ?
C51 C52 H52 119.0 . . ?
O1 C21 C20 122.7(3) . . ?
O1 C21 C22 116.4(3) . . ?
C20 C21 C22 120.9(3) . . ?
C71 C72 H72 121.7 . . ?
C73 C72 C71 116.6(3) . . ?
C73 C72 H72 121.7 . . ?
C83 C84 H84 119.6 . . ?
C85 C84 C83 120.9(3) . . ?
C85 C84 H84 119.6 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(3) . . ?
C56 C55 H55 119.4 . . ?
C64 C59 B3 124.1(3) . . ?
C60 C59 C64 116.1(3) . . ?
C60 C59 B3 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C24 C25 C20 118.6(3) . . ?
C26 C25 C20 124.6(3) . . ?
C26 C25 C24 116.6(3) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.6(3) . . ?
C32 C31 H31 118.7 . . ?
C38 C37 C36 122.8(3) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C2 C1 B1 122.9(3) . . ?
C6 C1 C2 116.2(3) . . ?
C6 C1 B1 120.8(3) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 C82 121.2(3) . . ?
C80 C81 H81 119.4 . . ?
C13 C14 H14 121.5 . . ?
C15 C14 C13 116.9(3) . . ?
C15 C14 H14 121.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C25 C24 C23 119.0(3) . . ?
C29 C24 C25 120.3(3) . . ?
C29 C24 C23 120.6(3) . . ?
C1 C2 H2A 118.5 . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 H2A 118.5 . . ?
C53 C58 H58 119.3 . . ?
C57 C58 C53 121.4(3) . . ?
C57 C58 H58 119.3 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.6(3) . . ?
C70 C69 H69 119.7 . . ?
C87 C86 H86 120.3 . . ?
C87 C86 C85 119.5(3) . . ?
C85 C86 H86 120.3 . . ?
C76 C75 H75 121.9 . . ?
C74 C75 C76 116.3(3) . . ?
C74 C75 H75 121.9 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.1(3) . . ?
C57 C56 H56 119.5 . . ?
C58 C57 C56 119.0(3) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C72 C73 H73 118.7 . . ?
C72 C73 C74 122.6(3) . . ?
C74 C73 H73 118.7 . . ?
C1 C6 H6A 119.1 . . ?
C1 C6 C5 121.8(3) . . ?
C5 C6 H6A 119.1 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C84 C85 C86 121.1(3) . . ?
C84 C85 H85 119.5 . . ?
C86 C85 H85 119.5 . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C15 122.2(3) . . ?
C15 C16 H16 118.9 . . ?
C18 C17 H17 121.9 . . ?
C16 C17 C18 116.2(3) . . ?
C16 C17 H17 121.9 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C62 C61 C60 119.8(3) . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C59 C64 H64 118.9 . . ?
C63 C64 C59 122.2(3) . . ?
C63 C64 H64 118.9 . . ?
C59 C60 H60 118.9 . . ?
C61 C60 C59 122.2(3) . . ?
C61 C60 H60 118.9 . . ?
C46 C45 H45 119.0 . . ?
C46 C45 C44 122.1(3) . . ?
C44 C45 H45 119.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C5 C4 H4A 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C3 C4 H4A 120.3 . . ?
C43 C44 C45 121.6(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C75 C74 C73 121.3(3) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
O4 C88 H88A 109.5 . . ?
O4 C88 H88B 109.5 . . ?
O4 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C61 C62 H62 120.4 . . ?
C63 C62 C61 119.1(3) . . ?
C63 C62 H62 120.4 . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H63 119.7 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
O2 B2 N3 104.0(2) . . ?
O2 B2 C30 106.3(2) . . ?
O2 B2 C36 112.0(2) . . ?
N3 B2 C30 111.7(2) . . ?
N3 B2 C36 108.1(2) . . ?
C36 B2 C30 114.3(2) . . ?
O3 B3 N5 102.6(2) . . ?
O3 B3 C65 106.4(2) . . ?
O3 B3 C59 112.8(2) . . ?
N5 B3 C65 111.4(2) . . ?
N5 B3 C59 108.6(2) . . ?
C59 B3 C65 114.5(2) . . ?
O1 B1 N1 103.9(2) . . ?
O1 B1 C7 105.5(2) . . ?
O1 B1 C1 111.9(2) . . ?
N1 B1 C7 110.9(2) . . ?
N1 B1 C1 109.1(2) . . ?
C1 B1 C7 114.9(2) . . ?

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
O2 C50 C51 C52 179.5(3) . . . . ?
O3 C79 C78 C77 9.1(4) . . . . ?
O3 C79 C78 C83 -175.4(2) . . . . ?
O3 C79 C80 C81 -179.5(3) . . . . ?
O1 C21 C22 C23 176.0(3) . . . . ?
N3 C42 C47 N4 -1.4(3) . . . . ?
N3 C42 C47 C46 -177.9(3) . . . . ?
N3 C42 C43 C44 177.1(3) . . . . ?
N3 C48 C49 C50 17.1(4) . . . . ?
N3 C48 C49 C54 -165.9(3) . . . . ?
N5 C77 C78 C79 -19.4(4) . . . . ?
N5 C77 C78 C83 165.4(3) . . . . ?
N5 C71 C72 C73 179.3(3) . . . . ?
N4 C47 C46 C45 -175.1(3) . . . . ?
N4 C48 C49 C50 -160.4(3) . . . . ?
N4 C48 C49 C54 16.7(5) . . . . ?
N6 C77 C78 C79 154.8(3) . . . . ?
N6 C77 C78 C83 -20.4(5) . . . . ?
N6 C76 C71 N5 -0.2(3) . . . . ?
N6 C76 C71 C72 179.7(3) . . . . ?
N6 C76 C75 C74 -178.6(3) . . . . ?
N1 C19 C20 C21 16.3(4) . . . . ?
N1 C19 C20 C25 -167.6(3) . . . . ?
N1 C13 C18 N2 -0.4(3) . . . . ?
N1 C13 C18 C17 177.9(3) . . . . ?
N1 C13 C14 C15 -177.8(3) . . . . ?
N2 C19 C20 C21 -162.7(3) . . . . ?
N2 C19 C20 C25 13.4(5) . . . . ?
N2 C18 C17 C16 178.5(3) . . . . ?
C42 N3 C48 N4 -0.4(3) . . . . ?
C42 N3 C48 C49 -178.2(3) . . . . ?
C42 N3 B2 O2 151.2(3) . . . . ?
C42 N3 B2 C30 37.0(4) . . . . ?
C42 N3 B2 C36 -89.6(3) . . . . ?
C42 C47 C46 C45 0.5(4) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C47 N4 C48 N3 -0.5(3) . . . . ?
C47 N4 C48 C49 177.2(3) . . . . ?
C47 C42 C43 C44 -0.8(4) . . . . ?
C47 C46 C45 C44 -1.2(5) . . . . ?
C30 C35 C34 C33 -0.3(5) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C48 N3 C42 C47 1.1(3) . . . . ?
C48 N3 C42 C43 -177.0(3) . . . . ?
C48 N3 B2 O2 -33.8(3) . . . . ?
C48 N3 B2 C30 -148.0(3) . . . . ?
C48 N3 B2 C36 85.5(3) . . . . ?
C48 N4 C47 C42 1.2(3) . . . . ?
C48 N4 C47 C46 177.3(3) . . . . ?
C48 C49 C50 O2 -6.3(4) . . . . ?
C48 C49 C50 C51 170.4(3) . . . . ?
C48 C49 C54 C53 -170.8(3) . . . . ?
C48 C49 C54 C55 12.7(5) . . . . ?
C77 N5 C71 C76 -0.2(3) . . . . ?
C77 N5 C71 C72 -180.0(3) . . . . ?
C77 N5 B3 O3 35.8(3) . . . . ?
C77 N5 B3 C65 149.3(3) . . . . ?
C77 N5 B3 C59 -83.8(3) . . . . ?
C77 N6 C76 C71 0.4(3) . . . . ?
C77 N6 C76 C75 -179.6(3) . . . . ?
C76 N6 C77 N5 -0.6(3) . . . . ?
C76 N6 C77 C78 -175.3(3) . . . . ?
C76 C71 C72 C73 -0.5(4) . . . . ?
C76 C75 C74 C73 -1.6(5) . . . . ?
C65 C66 C67 C68 1.4(5) . . . . ?
C65 C70 C69 C68 1.8(5) . . . . ?
C49 C50 C51 C52 2.7(5) . . . . ?
C49 C54 C55 C56 180.0(3) . . . . ?
C39 C38 C37 C36 -0.9(5) . . . . ?
C50 O2 B2 N3 44.6(3) . . . . ?
C50 O2 B2 C30 162.6(2) . . . . ?
C50 O2 B2 C36 -71.9(3) . . . . ?
C50 C49 C54 C53 6.1(4) . . . . ?
C50 C49 C54 C55 -170.4(3) . . . . ?
C50 C51 C52 C53 2.3(5) . . . . ?
C19 N1 C13 C18 0.5(3) . . . . ?
C19 N1 C13 C14 179.1(3) . . . . ?
C19 N1 B1 O1 -29.4(3) . . . . ?
C19 N1 B1 C7 -142.3(3) . . . . ?
C19 N1 B1 C1 90.2(3) . . . . ?
C19 N2 C18 C13 0.2(3) . . . . ?
C19 N2 C18 C17 -177.8(3) . . . . ?
C19 C20 C21 O1 -3.1(4) . . . . ?
C19 C20 C21 C22 173.5(3) . . . . ?
C19 C20 C25 C24 -172.0(3) . . . . ?
C19 C20 C25 C26 13.0(5) . . . . ?
C66 C65 C70 C69 -2.3(4) . . . . ?
C66 C65 B3 O3 -109.0(3) . . . . ?
C66 C65 B3 N5 140.0(3) . . . . ?
C66 C65 B3 C59 16.3(4) . . . . ?
C53 C54 C55 C56 3.4(4) . . . . ?
C53 C58 C57 C56 0.8(5) . . . . ?
C41 C36 C37 C38 1.1(4) . . . . ?
C41 C36 B2 O2 -21.8(4) . . . . ?
C41 C36 B2 N3 -135.8(3) . . . . ?
C41 C36 B2 C30 99.2(3) . . . . ?
C79 O3 B3 N5 -46.6(3) . . . . ?
C79 O3 B3 C65 -163.7(2) . . . . ?
C79 O3 B3 C59 70.1(3) . . . . ?
C79 C80 C81 C82 -2.9(4) . . . . ?
C71 N5 C77 N6 0.4(3) . . . . ?
C71 N5 C77 C78 175.5(3) . . . . ?
C71 N5 B3 O3 -146.3(3) . . . . ?
C71 N5 B3 C65 -32.9(4) . . . . ?
C71 N5 B3 C59 94.0(3) . . . . ?
C71 C76 C75 C74 1.4(4) . . . . ?
C71 C72 C73 C74 0.3(5) . . . . ?
C82 C83 C78 C77 167.4(3) . . . . ?
C82 C83 C78 C79 -7.6(4) . . . . ?
C82 C83 C84 C85 -2.5(4) . . . . ?
C82 C87 C86 C85 -0.4(4) . . . . ?
C13 N1 C19 N2 -0.3(3) . . . . ?
C13 N1 C19 C20 -179.5(3) . . . . ?
C13 N1 B1 O1 153.3(3) . . . . ?
C13 N1 B1 C7 40.4(4) . . . . ?
C13 N1 B1 C1 -87.2(3) . . . . ?
C13 C18 C17 C16 0.7(5) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C40 C39 C38 C37 0.3(5) . . . . ?
C40 C41 C36 C37 -0.9(4) . . . . ?
C40 C41 C36 B2 -177.5(3) . . . . ?
C67 C68 C69 C70 0.4(5) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C83 C82 C87 C86 -2.3(4) . . . . ?
C83 C82 C81 C80 3.1(4) . . . . ?
C83 C84 C85 C86 -0.1(4) . . . . ?
C46 C45 C44 C43 0.9(5) . . . . ?
C36 C41 C40 C39 0.4(5) . . . . ?
C18 N2 C19 N1 0.1(3) . . . . ?
C18 N2 C19 C20 179.2(3) . . . . ?
C18 C13 C14 C15 0.8(4) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C20 C25 C24 C23 -1.7(4) . . . . ?
C20 C25 C24 C29 -178.6(3) . . . . ?
C20 C25 C26 C27 177.2(3) . . . . ?
C35 C30 C31 C32 0.1(4) . . . . ?
C35 C30 B2 O2 137.8(3) . . . . ?
C35 C30 B2 N3 -109.4(3) . . . . ?
C35 C30 B2 C36 13.7(4) . . . . ?
C35 C34 C33 C32 -0.4(5) . . . . ?
C87 C82 C83 C78 179.2(3) . . . . ?
C87 C82 C83 C84 3.6(4) . . . . ?
C87 C82 C81 C80 -173.9(3) . . . . ?
C87 C86 C85 C84 1.6(5) . . . . ?
C43 C42 C47 N4 177.0(3) . . . . ?
C43 C42 C47 C46 0.5(4) . . . . ?
C70 C65 C66 C67 0.8(4) . . . . ?
C70 C65 B3 O3 69.1(3) . . . . ?
C70 C65 B3 N5 -42.0(4) . . . . ?
C70 C65 B3 C59 -165.7(3) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
C12 C7 B1 O1 -66.1(3) . . . . ?
C12 C7 B1 N1 45.9(4) . . . . ?
C12 C7 B1 C1 170.2(3) . . . . ?
C12 C11 C10 C9 0.1(5) . . . . ?
C54 C49 C50 O2 176.5(3) . . . . ?
C54 C49 C50 C51 -6.8(4) . . . . ?
C54 C53 C52 C51 -2.8(5) . . . . ?
C54 C53 C58 C57 1.3(5) . . . . ?
C54 C55 C56 C57 -1.4(5) . . . . ?
C78 C79 C80 C81 -2.7(4) . . . . ?
C78 C83 C84 C85 -177.9(3) . . . . ?
C80 C79 C78 C77 -167.5(3) . . . . ?
C80 C79 C78 C83 8.0(4) . . . . ?
C7 C12 C11 C10 -0.1(5) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C52 C53 C54 C49 -1.3(4) . . . . ?
C52 C53 C54 C55 175.4(3) . . . . ?
C52 C53 C58 C57 -177.4(3) . . . . ?
C21 O1 B1 N1 42.4(3) . . . . ?
C21 O1 B1 C7 159.1(2) . . . . ?
C21 O1 B1 C1 -75.2(3) . . . . ?
C21 C20 C25 C24 4.0(4) . . . . ?
C21 C20 C25 C26 -171.0(3) . . . . ?
C21 C22 C23 C24 3.2(5) . . . . ?
C72 C73 C74 C75 0.8(5) . . . . ?
C84 C83 C78 C77 -17.3(4) . . . . ?
C84 C83 C78 C79 167.7(3) . . . . ?
C55 C56 C57 C58 -0.8(5) . . . . ?
C59 C64 C63 C62 0.4(5) . . . . ?
C11 C12 C7 C8 -0.5(4) . . . . ?
C11 C12 C7 B1 174.3(3) . . . . ?
C11 C10 C9 C8 0.5(5) . . . . ?
C25 C20 C21 O1 -179.4(3) . . . . ?
C25 C20 C21 C22 -2.8(4) . . . . ?
C25 C24 C23 C22 -2.0(4) . . . . ?
C25 C24 C29 C28 1.3(5) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C31 C30 C35 C34 0.4(4) . . . . ?
C31 C30 B2 O2 -38.8(3) . . . . ?
C31 C30 B2 N3 74.0(3) . . . . ?
C31 C30 B2 C36 -162.9(3) . . . . ?
C31 C32 C33 C34 0.9(5) . . . . ?
C37 C36 B2 O2 161.7(2) . . . . ?
C37 C36 B2 N3 47.7(3) . . . . ?
C37 C36 B2 C30 -77.3(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C6 C5 C4 1.1(5) . . . . ?
C81 C82 C83 C78 2.2(4) . . . . ?
C81 C82 C83 C84 -173.4(3) . . . . ?
C81 C82 C87 C86 174.7(3) . . . . ?
C14 C13 C18 N2 -179.2(3) . . . . ?
C14 C13 C18 C17 -1.0(5) . . . . ?
C24 C25 C26 C27 2.1(4) . . . . ?
C24 C29 C28 C27 1.8(5) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C2 C1 B1 O1 151.5(3) . . . . ?
C2 C1 B1 N1 37.0(4) . . . . ?
C2 C1 B1 C7 -88.3(3) . . . . ?
C58 C53 C54 C49 179.9(3) . . . . ?
C58 C53 C54 C55 -3.3(4) . . . . ?
C58 C53 C52 C51 175.9(3) . . . . ?
C69 C68 C67 C66 -2.0(4) . . . . ?
C75 C76 C71 N5 179.8(3) . . . . ?
C75 C76 C71 C72 -0.3(4) . . . . ?
C6 C1 C2 C3 -2.2(5) . . . . ?
C6 C1 B1 O1 -32.1(4) . . . . ?
C6 C1 B1 N1 -146.6(3) . . . . ?
C6 C1 B1 C7 88.1(3) . . . . ?
C6 C5 C4 C3 -2.5(5) . . . . ?
C26 C25 C24 C23 173.8(3) . . . . ?
C26 C25 C24 C29 -3.2(4) . . . . ?
C26 C27 C28 C29 -2.9(5) . . . . ?
C17 C16 C15 C14 0.2(5) . . . . ?
C8 C7 B1 O1 108.4(3) . . . . ?
C8 C7 B1 N1 -139.7(3) . . . . ?
C8 C7 B1 C1 -15.4(4) . . . . ?
C61 C62 C63 C64 -0.6(5) . . . . ?
C23 C24 C29 C28 -175.6(3) . . . . ?
C64 C59 C60 C61 -0.3(4) . . . . ?
C64 C59 B3 O3 8.6(4) . . . . ?
C64 C59 B3 N5 121.7(3) . . . . ?
C64 C59 B3 C65 -113.1(3) . . . . ?
C60 C59 C64 C63 0.0(5) . . . . ?
C60 C59 B3 O3 -172.9(2) . . . . ?
C60 C59 B3 N5 -59.9(3) . . . . ?
C60 C59 B3 C65 65.3(3) . . . . ?
C60 C61 C62 C63 0.4(5) . . . . ?
C5 C4 C3 C2 1.6(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C29 C24 C23 C22 175.0(3) . . . . ?
C62 C61 C60 C59 0.1(5) . . . . ?
B2 O2 C50 C49 -27.9(4) . . . . ?
B2 O2 C50 C51 155.4(3) . . . . ?
B2 N3 C42 C47 176.6(3) . . . . ?
B2 N3 C42 C43 -1.5(5) . . . . ?
B2 N3 C48 N4 -176.5(2) . . . . ?
B2 N3 C48 C49 5.6(4) . . . . ?
B2 C30 C35 C34 -176.4(3) . . . . ?
B2 C30 C31 C32 177.0(3) . . . . ?
B2 C36 C37 C38 177.9(3) . . . . ?
B3 O3 C79 C78 27.5(4) . . . . ?
B3 O3 C79 C80 -155.7(2) . . . . ?
B3 N5 C77 N6 178.8(2) . . . . ?
B3 N5 C77 C78 -6.2(4) . . . . ?
B3 N5 C71 C76 -178.2(3) . . . . ?
B3 N5 C71 C72 2.0(5) . . . . ?
B3 C65 C66 C67 178.9(3) . . . . ?
B3 C65 C70 C69 179.5(3) . . . . ?
B3 C59 C64 C63 178.5(3) . . . . ?
B3 C59 C60 C61 -178.9(3) . . . . ?
B1 O1 C21 C20 -29.4(4) . . . . ?
B1 O1 C21 C22 153.8(3) . . . . ?
B1 N1 C19 N2 -178.2(2) . . . . ?
B1 N1 C19 C20 2.6(4) . . . . ?
B1 N1 C13 C18 178.1(3) . . . . ?
B1 N1 C13 C14 -3.2(5) . . . . ?
B1 C7 C8 C9 -173.6(3) . . . . ?
B1 C1 C2 C3 174.4(3) . . . . ?
B1 C1 C6 C5 -175.5(3) . . . . ?

_olex2_submission_original_sample_id HNBI-B_MeOH
_olex2_submission_special_instructions 'No special instructions were received'
