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

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

data_ertan185
_database_code_depnum_ccdc_archive 'CCDC 2095290'
loop_
_audit_author_name
_audit_author_address
'Ertan Sahin'
;Ataturk Univ,
Turkey
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;

_audit_creation_date             2021-07-08T15:29:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H23 B N2 O2'
_chemical_formula_sum            'C26 H23 B N2 O2'
_chemical_formula_weight         406.27

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   9.8114(8)
_cell_length_b                   21.6884(17)
_cell_length_c                   9.7138(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2067.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)


_cell_measurement_reflns_used    7706
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.50
_exptl_crystal_description       block



#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_max          0.10
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             856
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_number            44186
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             4026
_reflns_number_gt                2551
_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)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       0.021(2)
_refine_ls_number_reflns         4026
_refine_ls_number_parameters     285
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.083
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(19)
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   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 0.4994(2) 0.36508(10) 0.4787(2) 0.0415(6) Uani 1 d . .
O1 O 0.4084(2) 0.34989(10) 0.2500(2) 0.0428(6) Uani 1 d . .
N1 N 0.5524(3) 0.26919(12) 0.3675(3) 0.0409(7) Uani 1 d . .
N2 N 0.3152(3) 0.28889(12) 0.4333(3) 0.0391(7) Uani 1 d . .
C1 C 0.4449(3) 0.42317(15) 0.4770(4) 0.0357(8) Uani 1 d . .
C2 C 0.4895(4) 0.46603(16) 0.5730(4) 0.0427(9) Uani 1 d . .
H2 H 0.5558 0.455 0.6369 0.051 Uiso 1 calc . .
C3 C 0.4362(4) 0.52507(17) 0.5745(4) 0.0478(10) Uani 1 d . .
H3 H 0.4674 0.5537 0.6384 0.057 Uiso 1 calc . .
C20 C 0.4168(4) 0.13602(16) 0.5830(4) 0.0450(10) Uani 1 d . .
C6 C 0.3462(4) 0.43947(15) 0.3806(3) 0.0372(8) Uani 1 d . .
C15 C 0.6733(4) 0.18375(16) 0.4305(4) 0.0478(10) Uani 1 d . .
C14 C 0.5470(4) 0.21514(16) 0.4460(4) 0.0400(9) Uani 1 d . .
C5 C 0.2926(4) 0.49930(16) 0.3851(4) 0.0460(10) Uani 1 d . .
H5 H 0.226 0.5108 0.3219 0.055 Uiso 1 calc . .
C13 C 0.4260(4) 0.19794(15) 0.5164(3) 0.0410(9) Uani 1 d . .
C7 C 0.3007(4) 0.39375(15) 0.2733(4) 0.0442(9) Uani 1 d . .
H7 H 0.2855 0.4163 0.1872 0.053 Uiso 1 calc . .
C17 C 0.6758(4) 0.27163(16) 0.3043(4) 0.0468(10) Uani 1 d . .
C12 C 0.3093(4) 0.23429(16) 0.5105(4) 0.0406(9) Uani 1 d . .
C4 C 0.3366(4) 0.54131(17) 0.4810(4) 0.0526(10) Uani 1 d . .
H4 H 0.2992 0.5807 0.4829 0.063 Uiso 1 calc . .
C9 C 0.1887(4) 0.30885(16) 0.4086(4) 0.0445(10) Uani 1 d . .
C16 C 0.7497(5) 0.21950(17) 0.3419(5) 0.0561(11) Uani 1 d . .
H16 H 0.8373 0.2102 0.3119 0.067 Uiso 1 calc . .
C11 C 0.1671(4) 0.22318(18) 0.5405(4) 0.0472(10) Uani 1 d . .
C8 C 0.1676(4) 0.36099(16) 0.3112(4) 0.0507(11) Uani 1 d . .
H8A H 0.1057 0.3906 0.3524 0.061 Uiso 1 calc . .
H8B H 0.1253 0.3455 0.2279 0.061 Uiso 1 calc . .
C25 C 0.4001(4) 0.08418(18) 0.5024(4) 0.0610(12) Uani 1 d . .
H25 H 0.3965 0.0884 0.4072 0.073 Uiso 1 calc . .
C21 C 0.4207(4) 0.1292(2) 0.7249(4) 0.0583(11) Uani 1 d . .
H21 H 0.4309 0.1636 0.7812 0.07 Uiso 1 calc . .
C10 C 0.0964(4) 0.26924(18) 0.4766(4) 0.0501(10) Uani 1 d . .
H10 H 0.0022 0.2738 0.4777 0.06 Uiso 1 calc . .
C19 C 0.7226(4) 0.12533(17) 0.4950(5) 0.0693(13) Uani 1 d . .
H19A H 0.6783 0.0908 0.4523 0.104 Uiso 1 calc . .
H19B H 0.7019 0.1257 0.5915 0.104 Uiso 1 calc . .
H19C H 0.8194 0.1219 0.4825 0.104 Uiso 1 calc . .
C18 C 0.7193(4) 0.32336(17) 0.2142(5) 0.0611(12) Uani 1 d . .
H18A H 0.6512 0.3305 0.1451 0.092 Uiso 1 calc . .
H18B H 0.8042 0.3131 0.1707 0.092 Uiso 1 calc . .
H18C H 0.7307 0.3599 0.2687 0.092 Uiso 1 calc . .
C26 C 0.1066(4) 0.17297(19) 0.6263(5) 0.0665(12) Uani 1 d . .
H26A H 0.1364 0.1775 0.7199 0.1 Uiso 1 calc . .
H26B H 0.1355 0.1337 0.5915 0.1 Uiso 1 calc . .
H26C H 0.009 0.1755 0.6226 0.1 Uiso 1 calc . .
C23 C 0.3931(6) 0.0198(2) 0.7003(6) 0.0897(17) Uani 1 d . .
H23 H 0.385 -0.0191 0.7396 0.108 Uiso 1 calc . .
C22 C 0.4094(5) 0.0708(2) 0.7828(5) 0.0787(14) Uani 1 d . .
H22 H 0.413 0.0661 0.8779 0.094 Uiso 1 calc . .
B B 0.4452(4) 0.32107(18) 0.3773(5) 0.0395(10) Uani 1 d . .
C24 C 0.3887(5) 0.0265(2) 0.5599(6) 0.0810(15) Uani 1 d . .
H24 H 0.378 -0.0079 0.5037 0.097 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 C1 1.369(4) . ?
O2 B 1.471(5) . ?
O1 B 1.431(5) . ?
O1 C7 1.440(4) . ?
N1 C17 1.359(4) . ?
N1 C14 1.399(4) . ?
N1 B 1.543(5) . ?
N2 C9 1.336(4) . ?
N2 C12 1.403(4) . ?
N2 B 1.553(5) . ?
C1 C2 1.387(5) . ?
C1 C6 1.393(5) . ?
C2 C3 1.383(5) . ?
C2 H2 0.93 . ?
C3 C4 1.380(5) . ?
C3 H3 0.93 . ?
C20 C25 1.380(5) . ?
C20 C21 1.387(5) . ?
C20 C13 1.493(5) . ?
C6 C5 1.401(4) . ?
C6 C7 1.506(5) . ?
C15 C16 1.380(6) . ?
C15 C14 1.422(5) . ?
C15 C19 1.494(5) . ?
C14 C13 1.420(5) . ?
C5 C4 1.372(5) . ?
C5 H5 0.93 . ?
C13 C12 1.391(5) . ?
C7 C8 1.531(5) . ?
C7 H7 0.98 . ?
C17 C16 1.392(5) . ?
C17 C18 1.486(5) . ?
C12 C11 1.445(5) . ?
C4 H4 0.93 . ?
C9 C10 1.412(5) . ?
C9 C8 1.489(5) . ?
C16 H16 0.93 . ?
C11 C10 1.365(5) . ?
C11 C26 1.494(5) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C25 C24 1.375(6) . ?
C25 H25 0.93 . ?
C21 C22 1.391(6) . ?
C21 H21 0.93 . ?
C10 H10 0.93 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C23 C24 1.372(7) . ?
C23 C22 1.374(6) . ?
C23 H23 0.93 . ?
C22 H22 0.93 . ?
C24 H24 0.93 . ?

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 O2 B 116.6(3) . . ?
B O1 C7 109.8(3) . . ?
C17 N1 C14 108.2(3) . . ?
C17 N1 B 127.3(3) . . ?
C14 N1 B 123.5(3) . . ?
C9 N2 C12 109.3(3) . . ?
C9 N2 B 123.7(3) . . ?
C12 N2 B 126.9(3) . . ?
O2 C1 C2 119.1(3) . . ?
O2 C1 C6 120.9(3) . . ?
C2 C1 C6 120.1(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C25 C20 C21 118.7(4) . . ?
C25 C20 C13 119.6(3) . . ?
C21 C20 C13 121.6(3) . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 C7 120.3(3) . . ?
C5 C6 C7 121.3(3) . . ?
C16 C15 C14 105.7(3) . . ?
C16 C15 C19 124.2(4) . . ?
C14 C15 C19 130.1(4) . . ?
N1 C14 C13 120.9(3) . . ?
N1 C14 C15 108.1(3) . . ?
C13 C14 C15 130.8(3) . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 C20 118.5(3) . . ?
C14 C13 C20 119.7(3) . . ?
O1 C7 C6 109.0(3) . . ?
O1 C7 C8 110.9(3) . . ?
C6 C7 C8 113.1(3) . . ?
O1 C7 H7 107.9 . . ?
C6 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
N1 C17 C16 108.3(3) . . ?
N1 C17 C18 123.5(3) . . ?
C16 C17 C18 128.2(4) . . ?
C13 C12 N2 117.8(3) . . ?
C13 C12 C11 133.7(4) . . ?
N2 C12 C11 106.8(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
N2 C9 C10 108.3(3) . . ?
N2 C9 C8 119.3(3) . . ?
C10 C9 C8 132.1(4) . . ?
C15 C16 C17 109.7(4) . . ?
C15 C16 H16 125.2 . . ?
C17 C16 H16 125.2 . . ?
C10 C11 C12 106.1(3) . . ?
C10 C11 C26 125.8(4) . . ?
C12 C11 C26 128.1(4) . . ?
C9 C8 C7 112.7(3) . . ?
C9 C8 H8A 109 . . ?
C7 C8 H8A 109 . . ?
C9 C8 H8B 109 . . ?
C7 C8 H8B 109 . . ?
H8A C8 H8B 107.8 . . ?
C24 C25 C20 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C11 C10 C9 109.4(3) . . ?
C11 C10 H10 125.3 . . ?
C9 C10 H10 125.3 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C26 H26A 109.5 . . ?
C11 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C11 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
O1 B O2 112.7(3) . . ?
O1 B N1 116.0(3) . . ?
O2 B N1 105.6(3) . . ?
O1 B N2 106.9(3) . . ?
O2 B N2 110.7(3) . . ?
N1 B N2 104.7(3) . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?

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
B O2 C1 C2 178.2(3) . . . . ?
B O2 C1 C6 -1.9(5) . . . . ?
O2 C1 C2 C3 -179.8(3) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
O2 C1 C6 C5 179.1(3) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
O2 C1 C6 C7 -1.8(5) . . . . ?
C2 C1 C6 C7 178.1(3) . . . . ?
C17 N1 C14 C13 -175.6(3) . . . . ?
B N1 C14 C13 14.9(5) . . . . ?
C17 N1 C14 C15 0.5(4) . . . . ?
B N1 C14 C15 -169.0(3) . . . . ?
C16 C15 C14 N1 -0.7(4) . . . . ?
C19 C15 C14 N1 177.8(4) . . . . ?
C16 C15 C14 C13 174.8(4) . . . . ?
C19 C15 C14 C13 -6.6(7) . . . . ?
C1 C6 C5 C4 0.6(5) . . . . ?
C7 C6 C5 C4 -178.5(3) . . . . ?
N1 C14 C13 C12 -0.4(5) . . . . ?
C15 C14 C13 C12 -175.5(4) . . . . ?
N1 C14 C13 C20 171.5(3) . . . . ?
C15 C14 C13 C20 -3.6(6) . . . . ?
C25 C20 C13 C12 97.9(4) . . . . ?
C21 C20 C13 C12 -80.3(5) . . . . ?
C25 C20 C13 C14 -74.2(5) . . . . ?
C21 C20 C13 C14 107.6(4) . . . . ?
B O1 C7 C6 56.2(4) . . . . ?
B O1 C7 C8 -69.0(4) . . . . ?
C1 C6 C7 O1 -25.5(4) . . . . ?
C5 C6 C7 O1 153.6(3) . . . . ?
C1 C6 C7 C8 98.4(4) . . . . ?
C5 C6 C7 C8 -82.6(4) . . . . ?
C14 N1 C17 C16 -0.1(4) . . . . ?
B N1 C17 C16 168.9(4) . . . . ?
C14 N1 C17 C18 -178.7(3) . . . . ?
B N1 C17 C18 -9.7(6) . . . . ?
C14 C13 C12 N2 -0.4(5) . . . . ?
C20 C13 C12 N2 -172.4(3) . . . . ?
C14 C13 C12 C11 162.5(3) . . . . ?
C20 C13 C12 C11 -9.5(6) . . . . ?
C9 N2 C12 C13 163.7(3) . . . . ?
B N2 C12 C13 -13.7(5) . . . . ?
C9 N2 C12 C11 -3.5(4) . . . . ?
B N2 C12 C11 179.1(3) . . . . ?
C6 C5 C4 C3 0.6(5) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C12 N2 C9 C10 3.3(4) . . . . ?
B N2 C9 C10 -179.2(3) . . . . ?
C12 N2 C9 C8 -171.1(3) . . . . ?
B N2 C9 C8 6.3(5) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C19 C15 C16 C17 -178.0(4) . . . . ?
N1 C17 C16 C15 -0.4(4) . . . . ?
C18 C17 C16 C15 178.2(4) . . . . ?
C13 C12 C11 C10 -162.0(4) . . . . ?
N2 C12 C11 C10 2.3(4) . . . . ?
C13 C12 C11 C26 19.4(6) . . . . ?
N2 C12 C11 C26 -176.3(3) . . . . ?
N2 C9 C8 C7 -11.7(4) . . . . ?
C10 C9 C8 C7 175.4(4) . . . . ?
O1 C7 C8 C9 41.9(4) . . . . ?
C6 C7 C8 C9 -81.0(4) . . . . ?
C21 C20 C25 C24 -0.6(6) . . . . ?
C13 C20 C25 C24 -178.8(4) . . . . ?
C25 C20 C21 C22 0.7(7) . . . . ?
C13 C20 C21 C22 178.9(4) . . . . ?
C12 C11 C10 C9 -0.3(4) . . . . ?
C26 C11 C10 C9 178.3(3) . . . . ?
N2 C9 C10 C11 -1.9(4) . . . . ?
C8 C9 C10 C11 171.6(4) . . . . ?
C24 C23 C22 C21 0.4(8) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C7 O1 B O2 -62.6(4) . . . . ?
C7 O1 B N1 175.6(3) . . . . ?
C7 O1 B N2 59.3(3) . . . . ?
C1 O2 B O1 34.0(4) . . . . ?
C1 O2 B N1 161.5(3) . . . . ?
C1 O2 B N2 -85.8(4) . . . . ?
C17 N1 B O1 51.3(5) . . . . ?
C14 N1 B O1 -141.3(3) . . . . ?
C17 N1 B O2 -74.3(5) . . . . ?
C14 N1 B O2 93.2(4) . . . . ?
C17 N1 B N2 168.8(3) . . . . ?
C14 N1 B N2 -23.7(4) . . . . ?
C9 N2 B O1 -29.5(4) . . . . ?
C12 N2 B O1 147.5(3) . . . . ?
C9 N2 B O2 93.6(4) . . . . ?
C12 N2 B O2 -89.4(4) . . . . ?
C9 N2 B N1 -153.1(3) . . . . ?
C12 N2 B N1 23.9(4) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C20 C25 C24 C23 0.4(8) . . . . ?

# 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
