# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_20200306Nozawa2
_database_code_depnum_ccdc_archive 'CCDC 2024003'
loop_
_audit_author_name
_audit_author_address
'Toshiki Nozawa'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H17 B N2 O2 S'
_chemical_formula_moiety         'C29 H17 B N2 O2 S'
_chemical_formula_weight         468.34
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.254(7)
_cell_length_b                   10.429(6)
_cell_length_c                   11.673(7)
_cell_angle_alpha                65.218(16)
_cell_angle_beta                 86.33(2)
_cell_angle_gamma                77.330(19)
_cell_volume                     1105.2(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2949
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484.00
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.986

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            11603
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_min         3.291
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4968
_reflns_number_gt                4098
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1279
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4968
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.83352(4) 0.94943(5) 0.43266(4) 0.02335(15) Uani 1 1 d . . . . .
O1 O 0.74591(11) 0.57424(12) 0.63223(11) 0.0195(3) Uani 1 1 d . . . . .
O2 O 0.61357(11) 0.65227(12) 0.77543(10) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.53252(13) 0.73956(14) 0.54985(13) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.52582(14) 0.49779(15) 0.70888(12) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.97312(18) 0.8152(2) 0.50137(17) 0.0266(4) Uani 1 1 d . . . . .
H1 H 1.0617 0.8312 0.4904 0.032 Uiso 1 1 calc R U . . .
C2 C 0.94309(17) 0.68374(19) 0.57309(17) 0.0236(4) Uani 1 1 d . . . . .
H2 H 1.0078 0.5981 0.6175 0.028 Uiso 1 1 calc R U . . .
C3 C 0.80251(17) 0.69087(18) 0.57306(15) 0.0187(3) Uani 1 1 d . . . . .
C4 C 0.72900(17) 0.82959(18) 0.50005(15) 0.0191(3) Uani 1 1 d . . . . .
C5 C 0.58957(17) 0.85108(17) 0.47224(15) 0.0179(3) Uani 1 1 d . . . . .
C6 C 0.49969(17) 0.94265(18) 0.36867(15) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.5106 1.0323 0.3038 0.025 Uiso 1 1 calc R U . . .
C7 C 0.39167(17) 0.87622(17) 0.37989(15) 0.0186(3) Uani 1 1 d . . . . .
C8 C 0.27378(17) 0.92948(17) 0.29327(15) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.20739(17) 1.07481(18) 0.24729(15) 0.0204(4) Uani 1 1 d . . . . .
H9 H 0.2412 1.1403 0.2683 0.024 Uiso 1 1 calc R U . . .
C10 C 0.09192(18) 1.12414(18) 0.17079(16) 0.0235(4) Uani 1 1 d . . . . .
H10 H 0.0470 1.2227 0.1413 0.028 Uiso 1 1 calc R U . . .
C11 C 0.04194(18) 1.03045(19) 0.13736(16) 0.0236(4) Uani 1 1 d . . . . .
H11 H -0.0373 1.0643 0.0861 0.028 Uiso 1 1 calc R U . . .
C12 C 0.10914(17) 0.88684(19) 0.17962(16) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.0768 0.8228 0.1554 0.028 Uiso 1 1 calc R U . . .
C13 C 0.22355(17) 0.83632(18) 0.25721(15) 0.0201(4) Uani 1 1 d . . . . .
H13 H 0.2682 0.7378 0.2861 0.024 Uiso 1 1 calc R U . . .
C14 C 0.41573(16) 0.74494(18) 0.49284(15) 0.0190(3) Uani 1 1 d . . . . .
C15 C 0.35655(16) 0.62397(18) 0.54140(15) 0.0199(4) Uani 1 1 d . . . . .
H15 H 0.2770 0.6266 0.5022 0.024 Uiso 1 1 calc R U . . .
C16 C 0.41279(16) 0.50088(18) 0.64568(15) 0.0189(3) Uani 1 1 d . . . . .
C17 C 0.36443(17) 0.37299(17) 0.72486(15) 0.0190(3) Uani 1 1 d . . . . .
C18 C 0.25562(17) 0.31941(18) 0.70971(17) 0.0230(4) Uani 1 1 d . . . . .
H18 H 0.2008 0.3669 0.6348 0.028 Uiso 1 1 calc R U . . .
C19 C 0.23078(18) 0.19494(19) 0.80765(18) 0.0261(4) Uani 1 1 d . . . . .
H19 H 0.1590 0.1553 0.7987 0.031 Uiso 1 1 calc R U . . .
C20 C 0.30925(18) 0.12604(19) 0.91982(17) 0.0256(4) Uani 1 1 d . . . . .
H20 H 0.2887 0.0415 0.9854 0.031 Uiso 1 1 calc R U . . .
C21 C 0.41578(18) 0.17833(18) 0.93718(17) 0.0238(4) Uani 1 1 d . . . . .
H21 H 0.4678 0.1315 1.0138 0.029 Uiso 1 1 calc R U . . .
C22 C 0.44493(17) 0.30295(17) 0.83805(16) 0.0201(4) Uani 1 1 d . . . . .
C23 C 0.54146(16) 0.39006(16) 0.82623(15) 0.0189(3) Uani 1 1 d . . . . .
C24 C 0.62726(16) 0.39816(17) 0.91489(15) 0.0197(3) Uani 1 1 d . . . . .
C25 C 0.67086(17) 0.28396(18) 1.03334(16) 0.0232(4) Uani 1 1 d . . . . .
H25 H 0.6513 0.1920 1.0540 0.028 Uiso 1 1 calc R U . . .
C26 C 0.74130(18) 0.30314(19) 1.11968(17) 0.0262(4) Uani 1 1 d . . . . .
H26 H 0.7698 0.2251 1.1989 0.031 Uiso 1 1 calc R U . . .
C27 C 0.77043(19) 0.4384(2) 1.08967(17) 0.0269(4) Uani 1 1 d . . . . .
H27 H 0.8193 0.4518 1.1488 0.032 Uiso 1 1 calc R U . . .
C28 C 0.72843(17) 0.55342(19) 0.97395(16) 0.0227(4) Uani 1 1 d . . . . .
H28 H 0.7487 0.6448 0.9548 0.027 Uiso 1 1 calc R U . . .
C29 C 0.65700(16) 0.53552(17) 0.88622(15) 0.0189(3) Uani 1 1 d . . . . .
B1 B 0.60633(18) 0.61646(19) 0.66699(17) 0.0174(4) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S1 C1 1.726(2) . ?
S1 C4 1.7277(18) . ?
O1 C3 1.359(2) . ?
O1 B1 1.485(2) . ?
O2 C29 1.367(2) . ?
O2 B1 1.472(2) . ?
N1 C5 1.365(2) . ?
N1 C14 1.386(2) . ?
N1 B1 1.525(2) . ?
N2 C23 1.350(2) . ?
N2 C16 1.401(2) . ?
N2 B1 1.530(2) . ?
C1 C2 1.366(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.427(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(2) . ?
C4 C5 1.434(2) . ?
C5 C6 1.418(2) . ?
C6 C7 1.402(2) . ?
C6 H6 0.9500 . ?
C7 C14 1.433(2) . ?
C7 C8 1.478(2) . ?
C8 C9 1.400(2) . ?
C8 C13 1.406(2) . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.405(2) . ?
C15 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.441(2) . ?
C17 C18 1.404(2) . ?
C17 C22 1.424(2) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.448(2) . ?
C23 C24 1.440(2) . ?
C24 C25 1.413(2) . ?
C24 C29 1.426(2) . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(2) . ?
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
C1 S1 C4 91.58(10) . . ?
C3 O1 B1 111.61(13) . . ?
C29 O2 B1 114.37(13) . . ?
C5 N1 C14 109.51(14) . . ?
C5 N1 B1 121.89(14) . . ?
C14 N1 B1 127.57(14) . . ?
C23 N2 C16 111.37(14) . . ?
C23 N2 B1 121.50(14) . . ?
C16 N2 B1 125.91(13) . . ?
C2 C1 S1 113.04(14) . . ?
C2 C1 H1 123.5 . . ?
S1 C1 H1 123.5 . . ?
C1 C2 C3 111.65(16) . . ?
C1 C2 H2 124.2 . . ?
C3 C2 H2 124.2 . . ?
O1 C3 C4 123.23(15) . . ?
O1 C3 C2 123.80(15) . . ?
C4 C3 C2 112.89(15) . . ?
C3 C4 C5 120.04(15) . . ?
C3 C4 S1 110.84(13) . . ?
C5 C4 S1 128.14(13) . . ?
N1 C5 C6 108.38(15) . . ?
N1 C5 C4 113.80(14) . . ?
C6 C5 C4 136.09(16) . . ?
C7 C6 C5 107.27(15) . . ?
C7 C6 H6 126.4 . . ?
C5 C6 H6 126.4 . . ?
C6 C7 C14 107.18(15) . . ?
C6 C7 C8 127.32(15) . . ?
C14 C7 C8 125.49(15) . . ?
C9 C8 C13 118.36(16) . . ?
C9 C8 C7 120.20(15) . . ?
C13 C8 C7 121.43(15) . . ?
C10 C9 C8 120.48(16) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.63(16) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.36(17) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.37(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.76(16) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
N1 C14 C15 119.21(15) . . ?
N1 C14 C7 107.15(14) . . ?
C15 C14 C7 133.04(16) . . ?
C16 C15 C14 120.79(16) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 N2 120.40(15) . . ?
C15 C16 C17 132.17(16) . . ?
N2 C16 C17 106.26(14) . . ?
C18 C17 C22 120.96(16) . . ?
C18 C17 C16 131.65(16) . . ?
C22 C17 C16 107.27(15) . . ?
C19 C18 C17 117.76(17) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C18 C19 C20 121.50(17) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 121.56(17) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 118.08(17) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C21 C22 C17 120.11(16) . . ?
C21 C22 C23 132.84(17) . . ?
C17 C22 C23 106.89(15) . . ?
N2 C23 C24 117.53(14) . . ?
N2 C23 C22 107.60(15) . . ?
C24 C23 C22 133.88(15) . . ?
C25 C24 C29 118.36(16) . . ?
C25 C24 C23 124.15(15) . . ?
C29 C24 C23 117.11(14) . . ?
C26 C25 C24 121.39(17) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 119.50(16) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.59(17) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.44(17) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
O2 C29 C28 118.72(15) . . ?
O2 C29 C24 121.54(15) . . ?
C28 C29 C24 119.72(15) . . ?
O2 B1 O1 107.15(13) . . ?
O2 B1 N1 115.01(14) . . ?
O1 B1 N1 107.71(13) . . ?
O2 B1 N2 106.42(13) . . ?
O1 B1 N2 114.91(14) . . ?
N1 B1 N2 105.88(14) . . ?

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
C4 S1 C1 C2 0.00(15) . . . . ?
S1 C1 C2 C3 -0.1(2) . . . . ?
B1 O1 C3 C4 -29.3(2) . . . . ?
B1 O1 C3 C2 154.19(16) . . . . ?
C1 C2 C3 O1 176.96(15) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
O1 C3 C4 C5 -7.4(2) . . . . ?
C2 C3 C4 C5 169.42(15) . . . . ?
O1 C3 C4 S1 -176.98(11) . . . . ?
C2 C3 C4 S1 -0.11(19) . . . . ?
C1 S1 C4 C3 0.06(13) . . . . ?
C1 S1 C4 C5 -168.40(16) . . . . ?
C14 N1 C5 C6 7.44(18) . . . . ?
B1 N1 C5 C6 176.59(14) . . . . ?
C14 N1 C5 C4 -160.06(14) . . . . ?
B1 N1 C5 C4 9.1(2) . . . . ?
C3 C4 C5 N1 17.9(2) . . . . ?
S1 C4 C5 N1 -174.62(12) . . . . ?
C3 C4 C5 C6 -144.92(19) . . . . ?
S1 C4 C5 C6 22.6(3) . . . . ?
N1 C5 C6 C7 -5.28(18) . . . . ?
C4 C5 C6 C7 158.13(19) . . . . ?
C5 C6 C7 C14 1.21(18) . . . . ?
C5 C6 C7 C8 -179.02(15) . . . . ?
C6 C7 C8 C9 -44.7(2) . . . . ?
C14 C7 C8 C9 134.99(17) . . . . ?
C6 C7 C8 C13 136.73(18) . . . . ?
C14 C7 C8 C13 -43.5(2) . . . . ?
C13 C8 C9 C10 1.9(2) . . . . ?
C7 C8 C9 C10 -176.63(15) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C11 C12 C13 C8 -0.6(2) . . . . ?
C9 C8 C13 C12 -1.2(2) . . . . ?
C7 C8 C13 C12 177.36(14) . . . . ?
C5 N1 C14 C15 165.63(14) . . . . ?
B1 N1 C14 C15 -2.7(2) . . . . ?
C5 N1 C14 C7 -6.60(18) . . . . ?
B1 N1 C14 C7 -174.98(14) . . . . ?
C6 C7 C14 N1 3.20(18) . . . . ?
C8 C7 C14 N1 -176.58(15) . . . . ?
C6 C7 C14 C15 -167.51(17) . . . . ?
C8 C7 C14 C15 12.7(3) . . . . ?
N1 C14 C15 C16 0.6(2) . . . . ?
C7 C14 C15 C16 170.45(17) . . . . ?
C14 C15 C16 N2 3.5(2) . . . . ?
C14 C15 C16 C17 169.37(16) . . . . ?
C23 N2 C16 C15 161.35(15) . . . . ?
B1 N2 C16 C15 -6.1(2) . . . . ?
C23 N2 C16 C17 -7.77(18) . . . . ?
B1 N2 C16 C17 -175.20(14) . . . . ?
C15 C16 C17 C18 13.1(3) . . . . ?
N2 C16 C17 C18 -179.64(17) . . . . ?
C15 C16 C17 C22 -162.94(17) . . . . ?
N2 C16 C17 C22 4.36(17) . . . . ?
C22 C17 C18 C19 -1.1(2) . . . . ?
C16 C17 C18 C19 -176.61(16) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C20 C21 C22 C17 1.1(2) . . . . ?
C20 C21 C22 C23 175.97(17) . . . . ?
C18 C17 C22 C21 -0.2(2) . . . . ?
C16 C17 C22 C21 176.28(15) . . . . ?
C18 C17 C22 C23 -176.32(15) . . . . ?
C16 C17 C22 C23 0.19(17) . . . . ?
C16 N2 C23 C24 -162.22(14) . . . . ?
B1 N2 C23 C24 5.9(2) . . . . ?
C16 N2 C23 C22 7.94(18) . . . . ?
B1 N2 C23 C22 176.01(13) . . . . ?
C21 C22 C23 N2 179.74(17) . . . . ?
C17 C22 C23 N2 -4.88(18) . . . . ?
C21 C22 C23 C24 -12.4(3) . . . . ?
C17 C22 C23 C24 162.98(17) . . . . ?
N2 C23 C24 C25 -169.28(15) . . . . ?
C22 C23 C24 C25 23.8(3) . . . . ?
N2 C23 C24 C29 18.0(2) . . . . ?
C22 C23 C24 C29 -148.95(18) . . . . ?
C29 C24 C25 C26 -0.4(2) . . . . ?
C23 C24 C25 C26 -173.07(16) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
B1 O2 C29 C28 148.86(15) . . . . ?
B1 O2 C29 C24 -33.1(2) . . . . ?
C27 C28 C29 O2 177.80(15) . . . . ?
C27 C28 C29 C24 -0.3(2) . . . . ?
C25 C24 C29 O2 -177.48(14) . . . . ?
C23 C24 C29 O2 -4.3(2) . . . . ?
C25 C24 C29 C28 0.6(2) . . . . ?
C23 C24 C29 C28 173.75(15) . . . . ?
C29 O2 B1 O1 -72.01(16) . . . . ?
C29 O2 B1 N1 168.29(13) . . . . ?
C29 O2 B1 N2 51.40(17) . . . . ?
C3 O1 B1 O2 -74.04(16) . . . . ?
C3 O1 B1 N1 50.23(16) . . . . ?
C3 O1 B1 N2 167.95(13) . . . . ?
C5 N1 B1 O2 76.35(19) . . . . ?
C14 N1 B1 O2 -116.58(17) . . . . ?
C5 N1 B1 O1 -43.04(19) . . . . ?
C14 N1 B1 O1 124.03(16) . . . . ?
C5 N1 B1 N2 -166.45(13) . . . . ?
C14 N1 B1 N2 0.6(2) . . . . ?
C23 N2 B1 O2 -39.61(19) . . . . ?
C16 N2 B1 O2 126.64(16) . . . . ?
C23 N2 B1 O1 78.80(19) . . . . ?
C16 N2 B1 O1 -114.94(17) . . . . ?
C23 N2 B1 N1 -162.45(14) . . . . ?
C16 N2 B1 N1 3.8(2) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_properties_physical    Moisture-sensitive
