# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_Shimada20181221
_database_code_depnum_ccdc_archive 'CCDC 1948374'
loop_
_audit_author_name
_audit_author_address
'Takuma Shimada'
;Tokyo Metropolitan University
Japan
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2019-10-29 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C29 H19 B F N3 O2 S2'
_chemical_formula_moiety         'C29 H19 B F N3 O2 S2'
_chemical_formula_weight         535.42
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   24.542(14)
_cell_length_b                   7.437(4)
_cell_length_c                   27.588(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.69(4)
_cell_angle_gamma                90.0000
_cell_volume                     4741(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5043
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208.00
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.981

#==============================================================================
# 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            24242
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5427
_reflns_number_gt                4214
_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          0.0795
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1099
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5427
_refine_ls_number_parameters     343
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0304P)²+8.2160P] 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          0.001
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.36
_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)
;
F F 0.0171 0.0103
;
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 0.31326(3) 0.17833(10) 0.55129(2) 0.02832(17) Uani 1 1 d . . . . .
S2 S 0.09250(3) 0.74533(10) 0.53109(2) 0.02818(17) Uani 1 1 d . . . . .
F1 F 0.21655(6) 0.22480(19) 0.60361(5) 0.0252(3) Uani 1 1 d . . . . .
O1 O 0.24053(7) 0.4958(2) 0.57286(6) 0.0231(4) Uani 1 1 d . . . . .
O2 O 0.45755(8) 0.4110(3) 0.62666(8) 0.0373(5) Uani 1 1 d . . . . .
N1 N 0.21174(9) 0.4976(3) 0.64872(7) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.27639(9) 0.4422(3) 0.73251(8) 0.0206(4) Uani 1 1 d . . . . .
N3 N 0.30426(9) 0.3654(3) 0.65798(7) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.12190(12) 0.7294(4) 0.48271(10) 0.0281(6) Uani 1 1 d . . . . .
H1 H 0.1037 0.7769 0.4491 0.034 Uiso 1 1 calc R U . . .
C2 C 0.17348(11) 0.6425(3) 0.49717(9) 0.0241(5) Uani 1 1 d . . . . .
H2 H 0.1956 0.6238 0.4752 0.029 Uiso 1 1 calc R U . . .
C3 C 0.19051(11) 0.5828(3) 0.54906(9) 0.0219(5) Uani 1 1 d . . . . .
C4 C 0.15081(11) 0.6306(3) 0.57312(9) 0.0230(5) Uani 1 1 d . . . . .
C5 C 0.16416(11) 0.6003(3) 0.62670(9) 0.0219(5) Uani 1 1 d . . . . .
C6 C 0.14374(11) 0.6644(3) 0.66600(9) 0.0234(5) Uani 1 1 d . . . . .
H6 H 0.1108 0.7387 0.6611 0.028 Uiso 1 1 calc R U . . .
C7 C 0.18025(10) 0.5995(3) 0.71283(9) 0.0205(5) Uani 1 1 d . . . . .
C8 C 0.17333(11) 0.6279(3) 0.76306(9) 0.0208(5) Uani 1 1 d . . . . .
C9 C 0.12058(11) 0.6930(3) 0.76514(10) 0.0254(6) Uani 1 1 d . . . . .
H9 H 0.0895 0.7143 0.7340 0.030 Uiso 1 1 calc R U . . .
C10 C 0.11292(12) 0.7269(4) 0.81176(10) 0.0282(6) Uani 1 1 d . . . . .
H10 H 0.0771 0.7723 0.8126 0.034 Uiso 1 1 calc R U . . .
C11 C 0.15787(12) 0.6941(4) 0.85706(10) 0.0293(6) Uani 1 1 d . . . . .
H11 H 0.1530 0.7186 0.8891 0.035 Uiso 1 1 calc R U . . .
C12 C 0.21008(12) 0.6257(4) 0.85607(10) 0.0288(6) Uani 1 1 d . . . . .
H12 H 0.2405 0.6015 0.8874 0.035 Uiso 1 1 calc R U . . .
C13 C 0.21791(11) 0.5927(3) 0.80929(9) 0.0247(5) Uani 1 1 d . . . . .
H13 H 0.2537 0.5459 0.8087 0.030 Uiso 1 1 calc R U . . .
C14 C 0.22576(11) 0.5012(3) 0.70166(9) 0.0201(5) Uani 1 1 d . . . . .
C15 C 0.31493(11) 0.3827(3) 0.71130(9) 0.0208(5) Uani 1 1 d . . . . .
C16 C 0.37486(11) 0.3476(3) 0.73814(9) 0.0217(5) Uani 1 1 d . . . . .
C17 C 0.40575(11) 0.3687(3) 0.79361(9) 0.0218(5) Uani 1 1 d . . . . .
C18 C 0.37917(11) 0.3441(3) 0.83093(9) 0.0229(5) Uani 1 1 d . . . . .
H18 H 0.3398 0.3080 0.8206 0.027 Uiso 1 1 calc R U . . .
C19 C 0.40966(11) 0.3717(4) 0.88258(10) 0.0260(6) Uani 1 1 d . . . . .
H19 H 0.3911 0.3542 0.9074 0.031 Uiso 1 1 calc R U . . .
C20 C 0.46747(12) 0.4252(4) 0.89850(10) 0.0306(6) Uani 1 1 d . . . . .
H20 H 0.4882 0.4453 0.9340 0.037 Uiso 1 1 calc R U . . .
C21 C 0.49458(11) 0.4488(4) 0.86223(10) 0.0294(6) Uani 1 1 d . . . . .
H21 H 0.5341 0.4842 0.8729 0.035 Uiso 1 1 calc R U . . .
C22 C 0.46412(11) 0.4208(4) 0.81049(10) 0.0264(6) Uani 1 1 d . . . . .
H22 H 0.4831 0.4372 0.7860 0.032 Uiso 1 1 calc R U . . .
C23 C 0.39910(11) 0.3087(3) 0.70091(9) 0.0244(5) Uani 1 1 d . . . . .
H23 H 0.4386 0.2805 0.7071 0.029 Uiso 1 1 calc R U . . .
C24 C 0.35576(11) 0.3177(3) 0.65231(10) 0.0230(5) Uani 1 1 d . . . . .
C25 C 0.36335(11) 0.2831(3) 0.60326(9) 0.0233(5) Uani 1 1 d . . . . .
C26 C 0.41279(11) 0.3226(4) 0.59182(10) 0.0275(6) Uani 1 1 d . . . . .
C27 C 0.40974(12) 0.2679(4) 0.54153(10) 0.0298(6) Uani 1 1 d . . . . .
H27 H 0.4399 0.2850 0.5277 0.036 Uiso 1 1 calc R U . . .
C28 C 0.35841(12) 0.1884(4) 0.51587(10) 0.0296(6) Uani 1 1 d . . . . .
H28 H 0.3486 0.1431 0.4818 0.036 Uiso 1 1 calc R U . . .
C29 C 0.50401(12) 0.4631(4) 0.60948(12) 0.0394(7) Uani 1 1 d . . . . .
H29A H 0.5337 0.5253 0.6374 0.047 Uiso 1 1 calc R U . . .
H29B H 0.5208 0.3560 0.5994 0.047 Uiso 1 1 calc R U . . .
H29C H 0.4893 0.5439 0.5798 0.047 Uiso 1 1 calc R U . . .
B1 B 0.24333(13) 0.3921(4) 0.61902(11) 0.0221(6) 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 Version 2014/5 (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 C28 1.708(3) . ?
S1 C25 1.728(3) . ?
S2 C1 1.722(3) . ?
S2 C4 1.733(3) . ?
F1 B1 1.404(3) . ?
O1 C3 1.347(3) . ?
O1 B1 1.471(3) . ?
O2 C26 1.360(3) . ?
O2 C29 1.428(3) . ?
N1 C5 1.356(3) . ?
N1 C14 1.383(3) . ?
N1 B1 1.522(3) . ?
N2 C14 1.322(3) . ?
N2 C15 1.344(3) . ?
N3 C24 1.371(3) . ?
N3 C15 1.410(3) . ?
N3 B1 1.532(4) . ?
C1 C2 1.356(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.420(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(3) . ?
C4 C5 1.420(3) . ?
C5 C6 1.421(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 C14 1.452(3) . ?
C7 C8 1.467(3) . ?
C8 C13 1.397(4) . ?
C8 C9 1.401(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.430(3) . ?
C16 C23 1.380(3) . ?
C16 C17 1.470(3) . ?
C17 C22 1.403(4) . ?
C17 C18 1.404(3) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.404(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.450(3) . ?
C25 C26 1.384(4) . ?
C26 C27 1.424(4) . ?
C27 C28 1.355(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 S1 C25 92.15(14) . . ?
C1 S2 C4 90.99(13) . . ?
C3 O1 B1 116.30(19) . . ?
C26 O2 C29 116.2(2) . . ?
C5 N1 C14 109.4(2) . . ?
C5 N1 B1 124.6(2) . . ?
C14 N1 B1 126.0(2) . . ?
C14 N2 C15 118.4(2) . . ?
C24 N3 C15 106.8(2) . . ?
C24 N3 B1 132.3(2) . . ?
C15 N3 B1 120.9(2) . . ?
C2 C1 S2 113.5(2) . . ?
C2 C1 H1 123.3 . . ?
S2 C1 H1 123.3 . . ?
C1 C2 C3 111.9(2) . . ?
C1 C2 H2 124.0 . . ?
C3 C2 H2 124.0 . . ?
O1 C3 C4 123.9(2) . . ?
O1 C3 C2 123.5(2) . . ?
C4 C3 C2 112.6(2) . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 S2 110.99(18) . . ?
C5 C4 S2 128.6(2) . . ?
N1 C5 C4 114.7(2) . . ?
N1 C5 C6 108.6(2) . . ?
C4 C5 C6 136.4(2) . . ?
C7 C6 C5 108.1(2) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
C6 C7 C14 106.2(2) . . ?
C6 C7 C8 125.8(2) . . ?
C14 C7 C8 128.0(2) . . ?
C13 C8 C9 118.5(2) . . ?
C13 C8 C7 122.1(2) . . ?
C9 C8 C7 119.4(2) . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
N2 C14 N1 121.3(2) . . ?
N2 C14 C7 130.8(2) . . ?
N1 C14 C7 107.4(2) . . ?
N2 C15 N3 125.0(2) . . ?
N2 C15 C16 125.9(2) . . ?
N3 C15 C16 108.7(2) . . ?
C23 C16 C15 106.2(2) . . ?
C23 C16 C17 126.7(2) . . ?
C15 C16 C17 126.8(2) . . ?
C22 C17 C18 117.8(2) . . ?
C22 C17 C16 119.1(2) . . ?
C18 C17 C16 123.1(2) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.3(2) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C16 C23 C24 108.8(2) . . ?
C16 C23 H23 125.6 . . ?
C24 C23 H23 125.6 . . ?
N3 C24 C23 109.5(2) . . ?
N3 C24 C25 124.4(2) . . ?
C23 C24 C25 126.0(2) . . ?
C26 C25 C24 125.0(2) . . ?
C26 C25 S1 109.87(19) . . ?
C24 C25 S1 125.1(2) . . ?
O2 C26 C25 120.2(2) . . ?
O2 C26 C27 126.2(2) . . ?
C25 C26 C27 113.5(2) . . ?
C28 C27 C26 111.6(2) . . ?
C28 C27 H27 124.2 . . ?
C26 C27 H27 124.2 . . ?
C27 C28 S1 112.9(2) . . ?
C27 C28 H28 123.6 . . ?
S1 C28 H28 123.6 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F1 B1 O1 108.8(2) . . ?
F1 B1 N1 110.4(2) . . ?
O1 B1 N1 108.2(2) . . ?
F1 B1 N3 110.1(2) . . ?
O1 B1 N3 115.2(2) . . ?
N1 B1 N3 104.1(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
C4 S2 C1 C2 -0.3(2) . . . . ?
S2 C1 C2 C3 0.8(3) . . . . ?
B1 O1 C3 C4 22.3(3) . . . . ?
B1 O1 C3 C2 -160.3(2) . . . . ?
C1 C2 C3 O1 -178.8(2) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
O1 C3 C4 C5 5.0(4) . . . . ?
C2 C3 C4 C5 -172.6(2) . . . . ?
O1 C3 C4 S2 178.55(19) . . . . ?
C2 C3 C4 S2 0.9(3) . . . . ?
C1 S2 C4 C3 -0.4(2) . . . . ?
C1 S2 C4 C5 172.5(3) . . . . ?
C14 N1 C5 C4 170.5(2) . . . . ?
B1 N1 C5 C4 -10.8(4) . . . . ?
C14 N1 C5 C6 -3.9(3) . . . . ?
B1 N1 C5 C6 174.7(2) . . . . ?
C3 C4 C5 N1 -10.7(4) . . . . ?
S2 C4 C5 N1 177.00(19) . . . . ?
C3 C4 C5 C6 161.6(3) . . . . ?
S2 C4 C5 C6 -10.6(5) . . . . ?
N1 C5 C6 C7 0.5(3) . . . . ?
C4 C5 C6 C7 -172.2(3) . . . . ?
C5 C6 C7 C14 3.0(3) . . . . ?
C5 C6 C7 C8 -177.4(2) . . . . ?
C6 C7 C8 C13 -165.8(3) . . . . ?
C14 C7 C8 C13 13.8(4) . . . . ?
C6 C7 C8 C9 14.0(4) . . . . ?
C14 C7 C8 C9 -166.5(2) . . . . ?
C13 C8 C9 C10 1.8(4) . . . . ?
C7 C8 C9 C10 -178.0(2) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 C12 C13 C8 0.0(4) . . . . ?
C9 C8 C13 C12 -1.4(4) . . . . ?
C7 C8 C13 C12 178.3(2) . . . . ?
C15 N2 C14 N1 1.8(4) . . . . ?
C15 N2 C14 C7 -168.3(2) . . . . ?
C5 N1 C14 N2 -166.4(2) . . . . ?
B1 N1 C14 N2 15.0(4) . . . . ?
C5 N1 C14 C7 5.8(3) . . . . ?
B1 N1 C14 C7 -172.9(2) . . . . ?
C6 C7 C14 N2 165.8(3) . . . . ?
C8 C7 C14 N2 -13.9(4) . . . . ?
C6 C7 C14 N1 -5.3(3) . . . . ?
C8 C7 C14 N1 175.0(2) . . . . ?
C14 N2 C15 N3 -4.9(4) . . . . ?
C14 N2 C15 C16 167.0(2) . . . . ?
C24 N3 C15 N2 174.2(2) . . . . ?
B1 N3 C15 N2 -7.9(4) . . . . ?
C24 N3 C15 C16 1.1(3) . . . . ?
B1 N3 C15 C16 178.9(2) . . . . ?
N2 C15 C16 C23 -173.4(2) . . . . ?
N3 C15 C16 C23 -0.4(3) . . . . ?
N2 C15 C16 C17 0.2(4) . . . . ?
N3 C15 C16 C17 173.3(2) . . . . ?
C23 C16 C17 C22 25.5(4) . . . . ?
C15 C16 C17 C22 -147.0(3) . . . . ?
C23 C16 C17 C18 -156.4(3) . . . . ?
C15 C16 C17 C18 31.1(4) . . . . ?
C22 C17 C18 C19 0.4(4) . . . . ?
C16 C17 C18 C19 -177.7(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C17 0.1(4) . . . . ?
C18 C17 C22 C21 -0.6(4) . . . . ?
C16 C17 C22 C21 177.7(2) . . . . ?
C15 C16 C23 C24 -0.5(3) . . . . ?
C17 C16 C23 C24 -174.2(2) . . . . ?
C15 N3 C24 C23 -1.4(3) . . . . ?
B1 N3 C24 C23 -178.9(2) . . . . ?
C15 N3 C24 C25 178.8(2) . . . . ?
B1 N3 C24 C25 1.3(4) . . . . ?
C16 C23 C24 N3 1.2(3) . . . . ?
C16 C23 C24 C25 -179.0(2) . . . . ?
N3 C24 C25 C26 145.8(3) . . . . ?
C23 C24 C25 C26 -34.0(4) . . . . ?
N3 C24 C25 S1 -36.9(4) . . . . ?
C23 C24 C25 S1 143.3(2) . . . . ?
C28 S1 C25 C26 0.1(2) . . . . ?
C28 S1 C25 C24 -177.5(2) . . . . ?
C29 O2 C26 C25 -173.5(3) . . . . ?
C29 O2 C26 C27 4.3(4) . . . . ?
C24 C25 C26 O2 -4.5(4) . . . . ?
S1 C25 C26 O2 177.9(2) . . . . ?
C24 C25 C26 C27 177.5(2) . . . . ?
S1 C25 C26 C27 -0.1(3) . . . . ?
O2 C26 C27 C28 -177.9(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 S1 0.1(3) . . . . ?
C25 S1 C28 C27 -0.1(2) . . . . ?
C3 O1 B1 F1 81.8(3) . . . . ?
C3 O1 B1 N1 -38.2(3) . . . . ?
C3 O1 B1 N3 -154.1(2) . . . . ?
C5 N1 B1 F1 -84.2(3) . . . . ?
C14 N1 B1 F1 94.3(3) . . . . ?
C5 N1 B1 O1 34.8(3) . . . . ?
C14 N1 B1 O1 -146.8(2) . . . . ?
C5 N1 B1 N3 157.7(2) . . . . ?
C14 N1 B1 N3 -23.9(3) . . . . ?
C24 N3 B1 F1 78.4(3) . . . . ?
C15 N3 B1 F1 -98.8(2) . . . . ?
C24 N3 B1 O1 -45.1(4) . . . . ?
C15 N3 B1 O1 137.7(2) . . . . ?
C24 N3 B1 N1 -163.3(2) . . . . ?
C15 N3 B1 N1 19.5(3) . . . . ?


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


