# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_cn_ph_aza_thf
_database_code_depnum_ccdc_archive 'CCDC 2272026'
loop_
_audit_author_name
_audit_author_address
'Carl Saint-Louis'
;Kennesaw State University 
United States of America
;
_audit_update_record             
;
2023-06-24 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H13 B N2 O2'
_chemical_formula_sum            'C22 H13 B N2 O2'
_chemical_formula_weight         348.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H14BN2O2
_chemical_oxdiff_usercomment     'From Carls Second Batch'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6124(5)
_cell_length_b                   16.0428(7)
_cell_length_c                   8.9292(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.327(4)
_cell_angle_gamma                90
_cell_volume                     1641.48(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2327
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9150
_cell_measurement_theta_min      4.7450
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.0132
2 -1 0 0.0113
-2 1 -1 0.0144
2 -1 1 0.0127
-1 -1 2 0.0215
1 2 0 0.0359
-1 -2 0 0.0239
1 1 -1 0.0451
-1 -1 1 0.0220
0 1 1 0.0345
0 -1 -1 0.0497
2 0 1 0.0178

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0005 1.0037 0.0064 -0.2319 0.1654 -0.0215
2.0005 -1.0037 -0.0064 0.2319 -0.1654 0.0215
-2.0016 1.0003 -0.9955 -0.2937 0.1450 0.1411
2.0016 -1.0003 0.9955 0.2937 -0.1450 -0.1411
-0.9999 -0.9946 2.0088 0.1178 0.2011 -0.2843
1.0034 2.0037 -0.0061 -0.0679 -0.2119 -0.0753
-1.0034 -2.0037 0.0061 0.0679 0.2119 0.0753
1.0010 0.9980 -1.0069 -0.0561 -0.1807 0.1217
-1.0010 -0.9980 1.0069 0.0561 0.1807 -0.1217
0.0023 1.0057 1.0008 -0.0118 -0.0313 -0.1970
-0.0023 -1.0057 -1.0008 0.0118 0.0313 0.1970
2.0029 0.0019 0.9944 0.2201 -0.1967 -0.1755

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9711
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.277
_diffrn_reflns_theta_min         3.858
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -41.00   0.50    5.00    --  -46.33  95.00 -89.00   54
  2  ω    -32.00  25.00   0.50    5.00    --  -46.33  95.00 -89.00  114
  3  ω     12.00  60.00   0.50    5.00    --   46.33 -95.00 160.00   96
  4  ω    -90.00 -64.00   0.50   10.00    -- -102.00  95.00 -89.00   52
  5  ω   -174.00 -99.00   0.50   10.00    -- -102.00 -95.00 160.00  150
  6  ω     66.00 102.00   0.50   10.00    --  106.98 -95.00 160.00   72
  7  ω    -24.00  26.00   0.50    5.00    --  -46.33  19.00  30.00  100
  8  ω    -25.00  31.00   0.50    5.00    --   46.33 -19.00 -90.00  112
  9  ω    -29.00  30.00   0.50    5.00    --   46.33 -19.00 150.00  118
 10  ω    -70.00 -39.00   0.50   10.00    -- -102.00  61.00-120.00   62
 11  ω    -70.00 -42.00   0.50   10.00    -- -102.00  61.00  30.00   56
 12  ω    -70.00 -39.00   0.50   10.00    -- -102.00  61.00   0.00   62
 13  ω   -156.00 -94.00   0.50   10.00    -- -102.00 -77.00-150.00  124
 14  ω    -70.00 -45.00   0.50   10.00    -- -102.00  61.00  90.00   50
 15  ω     34.00  67.00   0.50   10.00    --  106.98 -61.00   0.00   66
 16  ω    104.00 176.00   0.50   10.00    --  106.98  61.00 -30.00  144
 17  ω     35.00  72.00   0.50   10.00    --  106.98 -61.00-150.00   74
 18  ω     46.00  90.00   0.50   10.00    --  106.98 -77.00 -30.00   88
 19  ω    112.00 176.00   0.50   10.00    --  106.98  95.00 -89.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0792954000
_diffrn_orient_matrix_UB_12      -0.0734039000
_diffrn_orient_matrix_UB_13      0.0617805000
_diffrn_orient_matrix_UB_21      -0.1084206000
_diffrn_orient_matrix_UB_22      -0.0514244000
_diffrn_orient_matrix_UB_23      0.0206983000
_diffrn_orient_matrix_UB_31      -0.0070946000
_diffrn_orient_matrix_UB_32      -0.0345010000
_diffrn_orient_matrix_UB_33      -0.1621331000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2200
_reflns_number_total             3267
_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       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.066
_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)+(0.0253P)²+1.3039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C11(H11), C7(H7), C17(H17), C10(H10), C3(H3), C5(H5),
 C14(H14), C4(H4), C2(H2), C15(H15)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.36950(16) 0.48348(13) 1.25703(19) 0.0317(5) Uani 1 1 d . . . . .
H1 H 0.305760 0.493039 1.200429 0.048 Uiso 1 1 calc R U . . .
O2 O 0.21837(16) 0.47489(12) 0.9761(2) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.40377(18) 0.41736(13) 1.0212(2) 0.0249(5) Uani 1 1 d . . . . .
N2 N -0.1233(3) 0.36564(17) -0.1653(3) 0.0457(7) Uani 1 1 d . . . . .
C8 C 0.4759(2) 0.37289(16) 0.9363(3) 0.0240(5) Uani 1 1 d . . . . .
C9 C 0.4110(2) 0.36454(16) 0.7822(3) 0.0239(5) Uani 1 1 d . . . . .
C21 C 0.2975(2) 0.43715(17) 0.9298(3) 0.0248(6) Uani 1 1 d . . . . .
C20 C 0.3027(2) 0.40359(16) 0.7776(3) 0.0248(6) Uani 1 1 d . . . . .
C19 C 0.2217(2) 0.40665(16) 0.6461(3) 0.0255(6) Uani 1 1 d . . . . .
H19 H 0.149257 0.434401 0.644567 0.031 Uiso 1 1 calc R U . . .
C18 C 0.0903(2) 0.43571(17) 0.3292(3) 0.0268(6) Uani 1 1 d . . . . .
H18 H 0.092409 0.482397 0.395038 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2482(2) 0.36815(17) 0.5154(3) 0.0268(6) Uani 1 1 d . . . . .
C1 C 0.5610(2) 0.40508(17) 1.2517(3) 0.0261(6) Uani 1 1 d . . . . .
C6 C 0.6273(2) 0.35897(16) 1.1593(3) 0.0247(6) Uani 1 1 d . . . . .
C13 C 0.1641(2) 0.36786(17) 0.3714(3) 0.0256(6) Uani 1 1 d . . . . .
C11 C 0.3575(2) 0.32925(17) 0.5224(3) 0.0280(6) Uani 1 1 d . . . . .
H11 H 0.375810 0.303528 0.433342 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5819(2) 0.34526(17) 1.0003(3) 0.0273(6) Uani 1 1 d . . . . .
H7 H 0.628352 0.315920 0.939423 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0097(2) 0.36701(17) 0.0968(3) 0.0266(6) Uani 1 1 d . . . . .
C17 C 0.0146(2) 0.43567(17) 0.1931(3) 0.0284(6) Uani 1 1 d . . . . .
H17 H -0.034177 0.482496 0.165052 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4392(2) 0.32681(17) 0.6529(3) 0.0277(6) Uani 1 1 d . . . . .
H10 H 0.512468 0.300175 0.654277 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7154(2) 0.38448(17) 1.4664(3) 0.0304(6) Uani 1 1 d . . . . .
H3 H 0.745592 0.393052 1.570611 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7354(2) 0.32620(18) 1.2240(3) 0.0303(6) Uani 1 1 d . . . . .
H5 H 0.779247 0.294499 1.163192 0.036 Uiso 1 1 calc R U . . .
C22 C -0.0658(3) 0.36705(19) -0.0485(3) 0.0334(6) Uani 1 1 d . . . . .
C14 C 0.1567(3) 0.29955(18) 0.2745(3) 0.0332(7) Uani 1 1 d . . . . .
H14 H 0.205112 0.252482 0.302337 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7791(2) 0.33934(18) 1.3752(3) 0.0321(6) Uani 1 1 d . . . . .
H4 H 0.853264 0.317377 1.417220 0.039 Uiso 1 1 calc R U . . .
C2 C 0.6076(2) 0.41689(18) 1.4045(3) 0.0307(6) Uani 1 1 d . . . . .
H2 H 0.564507 0.447820 1.467293 0.037 Uiso 1 1 calc R U . . .
C15 C 0.0803(3) 0.29867(18) 0.1382(3) 0.0332(7) Uani 1 1 d . . . . .
H15 H 0.076439 0.251384 0.073573 0.040 Uiso 1 1 calc R U . . .
B1 B 0.4398(3) 0.4383(2) 1.1794(3) 0.0263(6) 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
O1 H1 0.8400 . ?
O1 B1 1.362(4) . ?
O2 C21 1.226(3) . ?
N1 C8 1.411(3) . ?
N1 C21 1.402(3) . ?
N1 B1 1.446(4) . ?
N2 C22 1.144(4) . ?
C8 C9 1.464(3) . ?
C8 C7 1.346(4) . ?
C9 C20 1.400(4) . ?
C9 C10 1.389(4) . ?
C21 C20 1.472(3) . ?
C20 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C12 1.398(4) . ?
C18 H18 0.9500 . ?
C18 C13 1.398(4) . ?
C18 C17 1.380(4) . ?
C12 C13 1.484(3) . ?
C12 C11 1.406(4) . ?
C1 C6 1.423(4) . ?
C1 C2 1.397(4) . ?
C1 B1 1.546(4) . ?
C6 C7 1.449(3) . ?
C6 C5 1.396(4) . ?
C13 C14 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(3) . ?
C7 H7 0.9500 . ?
C16 C17 1.393(4) . ?
C16 C22 1.443(4) . ?
C16 C15 1.383(4) . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C3 C2 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C15 H15 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
B1 O1 H1 109.5 . . ?
C8 N1 B1 122.7(2) . . ?
C21 N1 C8 110.17(19) . . ?
C21 N1 B1 127.2(2) . . ?
N1 C8 C9 107.0(2) . . ?
C7 C8 N1 121.4(2) . . ?
C7 C8 C9 131.7(2) . . ?
C20 C9 C8 108.0(2) . . ?
C10 C9 C8 131.8(2) . . ?
C10 C9 C20 120.1(2) . . ?
O2 C21 N1 123.5(2) . . ?
O2 C21 C20 129.6(2) . . ?
N1 C21 C20 106.9(2) . . ?
C9 C20 C21 107.9(2) . . ?
C19 C20 C9 121.7(2) . . ?
C19 C20 C21 130.3(2) . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C12 118.8(2) . . ?
C12 C19 H19 120.6 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C13 120.8(2) . . ?
C19 C12 C13 121.4(2) . . ?
C19 C12 C11 118.6(2) . . ?
C11 C12 C13 120.0(2) . . ?
C6 C1 B1 118.6(2) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 B1 122.9(3) . . ?
C1 C6 C7 120.1(2) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 120.5(2) . . ?
C18 C13 C12 121.3(2) . . ?
C14 C13 C18 118.2(2) . . ?
C14 C13 C12 120.5(2) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 C12 122.9(2) . . ?
C10 C11 H11 118.6 . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C17 C16 C22 120.8(3) . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 C22 119.2(3) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.9(2) . . ?
C11 C10 H10 121.1 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
N2 C22 C16 177.9(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
O1 B1 N1 121.2(2) . . ?
O1 B1 C1 123.5(2) . . ?
N1 B1 C1 115.3(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 C21 C20 C9 -179.1(3) . . . . ?
O2 C21 C20 C19 1.2(5) . . . . ?
N1 C8 C9 C20 0.0(3) . . . . ?
N1 C8 C9 C10 -179.8(3) . . . . ?
N1 C8 C7 C6 0.5(4) . . . . ?
N1 C21 C20 C9 0.3(3) . . . . ?
N1 C21 C20 C19 -179.4(3) . . . . ?
C8 N1 C21 O2 179.1(3) . . . . ?
C8 N1 C21 C20 -0.3(3) . . . . ?
C8 N1 B1 O1 178.0(2) . . . . ?
C8 N1 B1 C1 -2.7(4) . . . . ?
C8 C9 C20 C21 -0.2(3) . . . . ?
C8 C9 C20 C19 179.5(2) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
C9 C8 C7 C6 -177.9(3) . . . . ?
C9 C20 C19 C12 1.3(4) . . . . ?
C21 N1 C8 C9 0.2(3) . . . . ?
C21 N1 C8 C7 -178.5(2) . . . . ?
C21 N1 B1 O1 -1.4(4) . . . . ?
C21 N1 B1 C1 177.9(2) . . . . ?
C21 C20 C19 C12 -179.1(3) . . . . ?
C20 C9 C10 C11 -0.1(4) . . . . ?
C20 C19 C12 C13 178.8(3) . . . . ?
C20 C19 C12 C11 -1.2(4) . . . . ?
C19 C12 C13 C18 34.9(4) . . . . ?
C19 C12 C13 C14 -145.2(3) . . . . ?
C19 C12 C11 C10 0.6(4) . . . . ?
C18 C13 C14 C15 1.2(4) . . . . ?
C12 C13 C14 C15 -178.7(3) . . . . ?
C12 C11 C10 C9 0.1(4) . . . . ?
C1 C6 C7 C8 -2.0(4) . . . . ?
C1 C6 C5 C4 -1.2(4) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C1 B1 O1 -179.6(3) . . . . ?
C6 C1 B1 N1 1.1(4) . . . . ?
C6 C5 C4 C3 1.0(4) . . . . ?
C13 C18 C17 C16 0.9(4) . . . . ?
C13 C12 C11 C10 -179.5(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C11 C12 C13 C18 -145.0(3) . . . . ?
C11 C12 C13 C14 34.9(4) . . . . ?
C7 C8 C9 C20 178.5(3) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C7 C6 C5 C4 179.8(3) . . . . ?
C17 C18 C13 C12 178.2(3) . . . . ?
C17 C18 C13 C14 -1.7(4) . . . . ?
C17 C16 C15 C14 -0.9(4) . . . . ?
C10 C9 C20 C21 179.7(2) . . . . ?
C10 C9 C20 C19 -0.6(4) . . . . ?
C5 C6 C7 C8 177.0(3) . . . . ?
C22 C16 C17 C18 -177.7(3) . . . . ?
C22 C16 C15 C14 177.3(3) . . . . ?
C4 C3 C2 C1 0.1(4) . . . . ?
C2 C1 C6 C7 179.9(3) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C2 C1 B1 O1 1.7(4) . . . . ?
C2 C1 B1 N1 -177.6(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
B1 N1 C8 C9 -179.3(2) . . . . ?
B1 N1 C8 C7 2.0(4) . . . . ?
B1 N1 C21 O2 -1.4(4) . . . . ?
B1 N1 C21 C20 179.2(2) . . . . ?
B1 C1 C6 C7 1.1(4) . . . . ?
B1 C1 C6 C5 -177.9(3) . . . . ?
B1 C1 C2 C3 178.4(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Crystals were mounted on a MiTeGen holder using Parabar 10312 oil.'
_olex2_submission_original_sample_id CN_Ph_Aza_THF
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.805
