# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ertan197_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2344453'
loop_
_audit_author_name
_audit_author_address
'Ertan Sahin'
;Ataturk Univ,
Turkey
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_date             2024-03-29T21:28:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H23 B N4 O'
_chemical_formula_sum            'C22 H23 B N4 O'
_chemical_formula_weight         370.25

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2219(16)
_cell_length_b                   13.1963(19)
_cell_length_c                   15.947(2)
_cell_angle_alpha                72.800(5)
_cell_angle_beta                 70.920(4)
_cell_angle_gamma                65.017(5)
_cell_volume                     1988.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4221
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.31

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             784
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   0.999

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_number            58613
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.375
_diffrn_reflns_theta_max         28.609
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_reflns_number_total             10046
_reflns_number_gt                5163
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_device_type  'rigaku R-axis rapid S'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.170(12)
_refine_ls_number_reflns         10046
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2569
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1729
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.24

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.6620(3) 0.8094(3) 0.5192(2) 0.0443(10) Uani 1 d . .
O1 O 0.6396(4) 0.5846(3) 0.8734(2) 0.0525(11) Uani 1 d . .
N6 N 0.8016(5) 0.6731(4) 0.4156(3) 0.0444(12) Uani 1 d . .
N5 N 0.5540(5) 0.7603(4) 0.4344(3) 0.0451(12) Uani 1 d . .
N1 N 0.5224(5) 0.5704(4) 0.7751(3) 0.0468(12) Uani 1 d . .
N2 N 0.7641(5) 0.5388(4) 0.7217(3) 0.0466(12) Uani 1 d . .
N3 N 0.7687(5) 0.5306(4) 0.6338(3) 0.0527(13) Uani 1 d . .
N8 N 0.8685(5) 0.9040(4) 0.6871(3) 0.0565(14) Uani 1 d . .
N7 N 0.8135(5) 0.5913(4) 0.3705(3) 0.0557(14) Uani 1 d . .
N4 N 0.8505(6) 0.6742(5) 1.0427(3) 0.0659(15) Uani 1 d . .
C13 C 0.8681(6) 0.5724(5) 0.8126(4) 0.0448(15) Uani 1 d . .
C40 C 0.7761(6) 0.7975(4) 0.5386(4) 0.0423(14) Uani 1 d . .
C10 C 0.5248(6) 0.5797(5) 0.6868(4) 0.0483(15) Uani 1 d . .
C23 C 0.6966(5) 0.8902(5) 0.3499(4) 0.0433(14) Uani 1 d . .
C38 C 0.8783(6) 0.8446(5) 0.6264(4) 0.0465(15) Uani 1 d . .
C1 C 0.6906(6) 0.3848(5) 0.8509(4) 0.0470(15) Uani 1 d . .
C32 C 0.5695(7) 0.6770(5) 0.3927(4) 0.0506(16) Uani 1 d . .
C35 C 0.9026(6) 0.7251(4) 0.4966(4) 0.0423(14) Uani 1 d . .
C36 C 1.0166(6) 0.7151(5) 0.5223(4) 0.0489(15) Uani 1 d . .
H36 H 1.1014 0.6674 0.4962 0.059 Uiso 1 calc . .
C28 C 0.6148(6) 1.0016(5) 0.3589(4) 0.0521(16) Uani 1 d . .
H28 H 0.5507 1.0151 0.4127 0.063 Uiso 1 calc . .
C29 C 0.4210(6) 0.8195(5) 0.4596(4) 0.0517(16) Uani 1 d . .
H29 H 0.3837 0.8812 0.4889 0.062 Uiso 1 calc . .
C39 C 0.7630(6) 0.8522(5) 0.6043(4) 0.0462(15) Uani 1 d . .
H39 H 0.6775 0.8944 0.6341 0.055 Uiso 1 calc . .
C11 C 0.6491(7) 0.5523(5) 0.6236(4) 0.0563(17) Uani 1 d . .
H11 H 0.6459 0.5493 0.5669 0.068 Uiso 1 calc . .
C18 C 0.7506(6) 0.5916(5) 0.8831(4) 0.0450(15) Uani 1 d . .
C37 C 1.0073(6) 0.7726(5) 0.5840(4) 0.0540(16) Uani 1 d . .
H37 H 1.085 0.7649 0.5983 0.065 Uiso 1 calc . .
C30 C 0.3480(7) 0.7751(6) 0.4354(4) 0.0643(19) Uani 1 d . .
H30 H 0.2544 0.8003 0.4454 0.077 Uiso 1 calc . .
C24 C 0.7921(6) 0.8759(5) 0.2675(4) 0.0589(17) Uani 1 d . .
H24 H 0.85 0.8029 0.2581 0.071 Uiso 1 calc . .
C16 C 0.8550(6) 0.6396(5) 0.9693(4) 0.0484(15) Uani 1 d . .
C12 C 0.8655(6) 0.5553(5) 0.7306(4) 0.0477(15) Uani 1 d . .
H12 H 0.9381 0.5558 0.6812 0.057 Uiso 1 calc . .
C7 C 0.3911(6) 0.6027(5) 0.8206(4) 0.0571(17) Uani 1 d . .
H7 H 0.3598 0.6043 0.882 0.068 Uiso 1 calc . .
C34 C 0.9074(6) 0.6565(5) 0.4430(4) 0.0477(15) Uani 1 d . .
H34 H 0.9878 0.5973 0.4263 0.057 Uiso 1 calc . .
C43 C 0.7361(7) 0.9732(5) 0.7357(4) 0.0648(19) Uani 1 d . .
H43A H 0.6751 1.0089 0.6954 0.078 Uiso 1 calc . .
H43B H 0.7465 1.0332 0.7528 0.078 Uiso 1 calc . .
C17 C 0.7460(6) 0.6233(5) 0.9596(4) 0.0546(16) Uani 1 d . .
H17 H 0.668 0.6339 1.0059 0.065 Uiso 1 calc . .
C15 C 0.9745(6) 0.6181(5) 0.8987(4) 0.0595(17) Uani 1 d . .
H15 H 1.0506 0.6253 0.9039 0.071 Uiso 1 calc . .
C33 C 0.6985(7) 0.5991(5) 0.3619(4) 0.0624(18) Uani 1 d . .
H33 H 0.7022 0.5469 0.3318 0.075 Uiso 1 calc . .
C14 C 0.9776(6) 0.5871(5) 0.8236(4) 0.0547(16) Uani 1 d . .
H14 H 1.056 0.5752 0.7777 0.066 Uiso 1 calc . .
C41 C 0.9870(7) 0.9094(6) 0.7035(4) 0.070(2) Uani 1 d . .
H41A H 1.0581 0.8348 0.7044 0.084 Uiso 1 calc . .
H41B H 0.9627 0.9292 0.7623 0.084 Uiso 1 calc . .
C31 C 0.4433(8) 0.6845(6) 0.3930(4) 0.0665(19) Uani 1 d . .
H31 H 0.4248 0.6378 0.3692 0.08 Uiso 1 calc . .
C9 C 0.3944(7) 0.6191(5) 0.6778(5) 0.0645(18) Uani 1 d . .
H9 H 0.368 0.6338 0.6246 0.077 Uiso 1 calc . .
C2 C 0.7878(7) 0.2979(6) 0.8052(4) 0.0691(19) Uani 1 d . .
H2 H 0.837 0.3167 0.7474 0.083 Uiso 1 calc . .
C6 C 0.6208(6) 0.3501(6) 0.9356(4) 0.0662(19) Uani 1 d . .
H6 H 0.5546 0.4053 0.9681 0.079 Uiso 1 calc . .
C27 C 0.6247(7) 1.0935(5) 0.2912(5) 0.068(2) Uani 1 d . .
H27 H 0.5674 1.1669 0.2996 0.082 Uiso 1 calc . .
C5 C 0.6446(7) 0.2372(7) 0.9746(5) 0.079(2) Uani 1 d . .
H5 H 0.5961 0.2173 1.0325 0.095 Uiso 1 calc . .
C8 C 0.3108(7) 0.6328(5) 0.7605(5) 0.0679(19) Uani 1 d . .
H8 H 0.2169 0.6579 0.7744 0.081 Uiso 1 calc . .
C21 C 0.9656(7) 0.6961(6) 1.0500(4) 0.074(2) Uani 1 d . .
H21A H 1.0487 0.6342 1.0319 0.089 Uiso 1 calc . .
H21B H 0.9553 0.6968 1.1127 0.089 Uiso 1 calc . .
C25 C 0.8018(8) 0.9679(7) 0.2001(4) 0.074(2) Uani 1 d . .
H25 H 0.8656 0.9562 0.1459 0.089 Uiso 1 calc . .
C4 C 0.7403(9) 0.1544(6) 0.9273(6) 0.090(3) Uani 1 d . .
H4 H 0.7554 0.0781 0.9522 0.108 Uiso 1 calc . .
B1 B 0.6512(6) 0.5185(6) 0.8086(4) 0.0421(17) Uani 1 d . .
C26 C 0.7186(8) 1.0761(6) 0.2122(5) 0.074(2) Uani 1 d . .
H26 H 0.7261 1.1377 0.1666 0.089 Uiso 1 calc . .
C19 C 0.7324(8) 0.6895(7) 1.1195(4) 0.086(2) Uani 1 d . .
H19A H 0.7624 0.6757 1.1738 0.104 Uiso 1 calc . .
H19B H 0.6945 0.6327 1.1269 0.104 Uiso 1 calc . .
C3 C 0.8125(8) 0.1845(6) 0.8443(6) 0.088(2) Uani 1 d . .
H3 H 0.8795 0.1283 0.813 0.106 Uiso 1 calc . .
B2 B 0.6754(6) 0.7871(5) 0.4309(4) 0.0415(16) Uani 1 d . .
C42 C 1.0399(8) 0.9944(7) 0.6334(5) 0.097(3) Uani 1 d . .
H42A H 1.1172 0.9944 0.647 0.146 Uiso 1 calc . .
H42B H 0.9708 1.0688 0.6332 0.146 Uiso 1 calc . .
H42C H 1.0657 0.9745 0.5751 0.146 Uiso 1 calc . .
C22 C 0.9776(9) 0.8065(7) 0.9933(5) 0.102(3) Uani 1 d . .
H22A H 1.0539 0.8152 1.001 0.153 Uiso 1 calc . .
H22B H 0.8968 0.8686 1.0119 0.153 Uiso 1 calc . .
H22C H 0.9899 0.806 0.931 0.153 Uiso 1 calc . .
C44 C 0.6739(8) 0.9055(7) 0.8192(5) 0.100(3) Uani 1 d . .
H44A H 0.5882 0.955 0.848 0.15 Uiso 1 calc . .
H44B H 0.7328 0.8712 0.86 0.15 Uiso 1 calc . .
H44C H 0.6611 0.8472 0.8026 0.15 Uiso 1 calc . .
C20 C 0.6240(9) 0.8039(8) 1.1110(6) 0.129(3) Uani 1 d . .
H20A H 0.5509 0.8069 1.1637 0.193 Uiso 1 calc . .
H20B H 0.5914 0.8176 1.0584 0.193 Uiso 1 calc . .
H20C H 0.6595 0.8608 1.1052 0.193 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   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
O2 C40 1.350(6) . ?
O2 B2 1.468(7) . ?
O1 C18 1.348(6) . ?
O1 B1 1.482(7) . ?
N6 C34 1.308(7) . ?
N6 N7 1.406(6) . ?
N6 B2 1.588(8) . ?
N5 C29 1.344(7) . ?
N5 C32 1.369(7) . ?
N5 B2 1.527(7) . ?
N1 C7 1.353(7) . ?
N1 C10 1.370(7) . ?
N1 B1 1.515(8) . ?
N2 C12 1.302(6) . ?
N2 N3 1.421(6) . ?
N2 B1 1.585(7) . ?
N3 C11 1.304(7) . ?
N8 C38 1.367(7) . ?
N8 C41 1.470(7) . ?
N8 C43 1.471(7) . ?
N7 C33 1.300(7) . ?
N4 C16 1.356(7) . ?
N4 C19 1.469(8) . ?
N4 C21 1.482(8) . ?
C13 C14 1.393(7) . ?
C13 C12 1.403(7) . ?
C13 C18 1.408(7) . ?
C40 C39 1.376(7) . ?
C40 C35 1.410(7) . ?
C10 C9 1.372(8) . ?
C10 C11 1.401(8) . ?
C23 C28 1.387(7) . ?
C23 C24 1.402(7) . ?
C23 B2 1.615(8) . ?
C38 C39 1.406(7) . ?
C38 C37 1.426(8) . ?
C1 C6 1.376(7) . ?
C1 C2 1.398(8) . ?
C1 B1 1.611(8) . ?
C32 C31 1.376(8) . ?
C32 C33 1.404(8) . ?
C35 C34 1.394(7) . ?
C35 C36 1.410(7) . ?
C36 C37 1.365(8) . ?
C28 C27 1.381(8) . ?
C29 C30 1.382(8) . ?
C18 C17 1.382(8) . ?
C30 C31 1.399(9) . ?
C24 C25 1.380(8) . ?
C16 C17 1.390(8) . ?
C16 C15 1.424(8) . ?
C7 C8 1.387(8) . ?
C43 C44 1.508(9) . ?
C15 C14 1.362(7) . ?
C41 C42 1.499(9) . ?
C9 C8 1.357(8) . ?
C2 C3 1.385(9) . ?
C6 C5 1.379(9) . ?
C27 C26 1.359(9) . ?
C5 C4 1.372(10) . ?
C21 C22 1.505(9) . ?
C25 C26 1.366(9) . ?
C4 C3 1.352(10) . ?
C19 C20 1.488(10) . ?

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
C40 O2 B2 117.1(4) . . ?
C18 O1 B1 120.6(4) . . ?
C34 N6 N7 116.7(5) . . ?
C34 N6 B2 117.2(5) . . ?
N7 N6 B2 126.0(5) . . ?
C29 N5 C32 108.1(5) . . ?
C29 N5 B2 129.9(5) . . ?
C32 N5 B2 120.8(5) . . ?
C7 N1 C10 107.2(5) . . ?
C7 N1 B1 130.9(5) . . ?
C10 N1 B1 121.5(5) . . ?
C12 N2 N3 116.4(5) . . ?
C12 N2 B1 119.5(5) . . ?
N3 N2 B1 123.9(5) . . ?
C11 N3 N2 112.0(5) . . ?
C38 N8 C41 123.0(5) . . ?
C38 N8 C43 121.1(5) . . ?
C41 N8 C43 115.8(5) . . ?
C33 N7 N6 113.5(5) . . ?
C16 N4 C19 121.5(6) . . ?
C16 N4 C21 121.6(5) . . ?
C19 N4 C21 116.9(5) . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 C18 117.2(5) . . ?
C12 C13 C18 120.0(5) . . ?
O2 C40 C39 117.8(5) . . ?
O2 C40 C35 120.1(5) . . ?
C39 C40 C35 122.0(5) . . ?
N1 C10 C9 108.8(6) . . ?
N1 C10 C11 119.5(6) . . ?
C9 C10 C11 131.7(6) . . ?
C28 C23 C24 115.8(5) . . ?
C28 C23 B2 119.8(5) . . ?
C24 C23 B2 124.5(5) . . ?
N8 C38 C39 121.5(6) . . ?
N8 C38 C37 120.2(6) . . ?
C39 C38 C37 118.3(6) . . ?
C6 C1 C2 115.8(6) . . ?
C6 C1 B1 119.7(5) . . ?
C2 C1 B1 124.4(5) . . ?
N5 C32 C31 108.4(6) . . ?
N5 C32 C33 120.7(6) . . ?
C31 C32 C33 130.9(6) . . ?
C34 C35 C40 119.3(5) . . ?
C34 C35 C36 123.3(5) . . ?
C40 C35 C36 116.7(5) . . ?
C37 C36 C35 122.5(5) . . ?
C27 C28 C23 122.7(6) . . ?
N5 C29 C30 109.9(6) . . ?
C40 C39 C38 120.4(5) . . ?
N3 C11 C10 128.5(6) . . ?
O1 C18 C17 119.9(5) . . ?
O1 C18 C13 119.3(5) . . ?
C17 C18 C13 120.7(6) . . ?
C36 C37 C38 119.9(6) . . ?
C29 C30 C31 106.0(6) . . ?
C25 C24 C23 121.3(6) . . ?
N4 C16 C17 122.4(6) . . ?
N4 C16 C15 120.1(6) . . ?
C17 C16 C15 117.5(6) . . ?
N2 C12 C13 121.6(5) . . ?
N1 C7 C8 108.8(6) . . ?
N6 C34 C35 121.6(5) . . ?
N8 C43 C44 113.3(5) . . ?
C18 C17 C16 121.7(6) . . ?
C14 C15 C16 120.2(6) . . ?
N7 C33 C32 127.6(6) . . ?
C15 C14 C13 122.7(6) . . ?
N8 C41 C42 112.8(5) . . ?
C32 C31 C30 107.6(6) . . ?
C8 C9 C10 107.8(6) . . ?
C3 C2 C1 121.4(6) . . ?
C1 C6 C5 123.0(7) . . ?
C26 C27 C28 119.8(6) . . ?
C4 C5 C6 119.4(7) . . ?
C9 C8 C7 107.4(6) . . ?
N4 C21 C22 113.7(6) . . ?
C26 C25 C24 120.7(6) . . ?
C3 C4 C5 119.6(7) . . ?
O1 B1 N1 109.0(5) . . ?
O1 B1 N2 107.3(5) . . ?
N1 B1 N2 104.4(4) . . ?
O1 B1 C1 111.7(4) . . ?
N1 B1 C1 113.7(5) . . ?
N2 B1 C1 110.3(5) . . ?
C27 C26 C25 119.7(6) . . ?
N4 C19 C20 114.7(7) . . ?
C4 C3 C2 120.7(7) . . ?
O2 B2 N5 109.2(5) . . ?
O2 B2 N6 107.8(4) . . ?
N5 B2 N6 104.9(4) . . ?
O2 B2 C23 111.9(5) . . ?
N5 B2 C23 112.9(4) . . ?
N6 B2 C23 109.9(4) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
