# 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 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_SPA508
_database_code_depnum_ccdc_archive 'CCDC 2194438'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H23 B F2 N2 O'
_chemical_formula_sum            'C23 H23 B F2 N2 O'
_chemical_formula_weight         392.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0011 '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 0.0009 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0040 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0074 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0124 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   8.2600(16)
_cell_length_b                   10.112(2)
_cell_length_c                   24.294(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.94(3)
_cell_angle_gamma                90
_cell_volume                     2024.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    55869
_cell_measurement_theta_min      0.350
_cell_measurement_theta_max      33.679

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.610
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20238
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.442
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        21.469
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             5336
_reflns_number_gt                3793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.1517P)²+0.4653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5336
_refine_ls_number_parameters     310
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2666
_refine_ls_wR_factor_gt          0.2509
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1 B 0.9262(4) 0.9019(3) 0.30716(12) 0.0494(6) Uani 1 1 d . . . . .
F1 F 0.8434(2) 0.9354(2) 0.25740(7) 0.0672(5) Uani 1 1 d . . . . .
F2 F 1.0340(2) 1.0009(2) 0.32305(9) 0.0700(5) Uani 1 1 d . . . . .
O1 O 0.8144(2) 0.88116(18) 0.34955(7) 0.0499(4) Uani 1 1 d . . . . .
N1 N 0.4121(2) 0.6198(2) 0.42945(7) 0.0396(4) Uani 1 1 d . . . . .
C1 C 0.3070(3) 0.5078(2) 0.42465(8) 0.0376(5) Uani 1 1 d . . . . .
C2 C 0.2171(3) 0.4730(3) 0.46929(9) 0.0438(5) Uani 1 1 d . . . . .
H2 H 0.225376 0.524089 0.501686 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1154(3) 0.3629(3) 0.46587(12) 0.0551(7) Uani 1 1 d . . . . .
H3 H 0.055366 0.340378 0.496016 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1018(3) 0.2863(3) 0.41848(14) 0.0577(7) Uani 1 1 d . . . . .
H4 H 0.034019 0.211570 0.416530 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1900(3) 0.3213(3) 0.37359(12) 0.0524(6) Uani 1 1 d . . . . .
H5 H 0.181682 0.269622 0.341356 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2901(3) 0.4322(3) 0.37630(9) 0.0433(5) Uani 1 1 d . . . . .
H6 H 0.346565 0.456408 0.345545 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3590(3) 0.7316(2) 0.46036(8) 0.0385(5) Uani 1 1 d . . . . .
C8 C 0.2206(3) 0.8004(3) 0.44197(10) 0.0515(6) Uani 1 1 d . . . . .
H8 H 0.161703 0.775090 0.409180 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1695(4) 0.9075(3) 0.47247(15) 0.0649(8) Uani 1 1 d . . . . .
H9 H 0.074842 0.953868 0.460535 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2574(4) 0.9455(3) 0.52004(14) 0.0652(8) Uani 1 1 d . . . . .
H10 H 0.222459 1.017732 0.540530 0.078 Uiso 1 1 calc R U . . .
C11 C 0.3955(4) 0.8785(3) 0.53763(11) 0.0567(7) Uani 1 1 d . . . . .
H11 H 0.455000 0.905525 0.570055 0.068 Uiso 1 1 calc R U . . .
C12 C 0.4487(3) 0.7708(3) 0.50800(9) 0.0444(5) Uani 1 1 d . . . . .
H12 H 0.543907 0.725319 0.520080 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5567(3) 0.6283(2) 0.40376(7) 0.0342(4) Uani 1 1 d . . . . .
C14 C 0.6199(3) 0.7521(2) 0.39096(8) 0.0372(5) Uani 1 1 d . . . . .
H14 H 0.567088 0.829428 0.401561 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7601(3) 0.7616(2) 0.36269(8) 0.0363(5) Uani 1 1 d . . . . .
C16 C 0.8427(3) 0.6458(2) 0.34798(8) 0.0362(4) Uani 1 1 d . . . . .
C17 C 0.7846(3) 0.5225(2) 0.36451(8) 0.0376(5) Uani 1 1 d . . . . .
H17 H 0.842954 0.445499 0.356932 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6446(3) 0.5119(2) 0.39149(8) 0.0376(5) Uani 1 1 d . . . . .
H18 H 0.606808 0.428444 0.401812 0.045 Uiso 1 1 calc R U . . .
C19 C 0.9766(3) 0.6577(3) 0.31498(9) 0.0438(5) Uani 1 1 d . . . . .
H19 H 1.037159 0.581917 0.307481 0.053 Uiso 1 1 calc R U . A 1
N2A N 1.0185(4) 0.7722(3) 0.29452(11) 0.0405(7) Uani 0.824(6) 1 d . U P B 1
C20A C 1.1488(4) 0.7761(4) 0.25635(11) 0.0467(8) Uani 0.824(6) 1 d . U P B 1
H20A H 1.131342 0.852316 0.231729 0.056 Uiso 0.824(6) 1 calc R U P B 1
H20B H 1.142712 0.696119 0.233534 0.056 Uiso 0.824(6) 1 calc R U P B 1
C21A C 1.3150(5) 0.7855(5) 0.28471(15) 0.0659(11) Uani 0.824(6) 1 d . U P B 1
H21A H 1.331318 0.711391 0.310469 0.079 Uiso 0.824(6) 1 calc R U P B 1
H21B H 1.323206 0.867591 0.306196 0.079 Uiso 0.824(6) 1 calc R U P B 1
C22A C 1.4496(5) 0.7836(5) 0.24394(18) 0.0648(11) Uani 0.824(6) 1 d . U P B 1
H22A H 1.425847 0.852453 0.216182 0.078 Uiso 0.824(6) 1 calc R U P B 1
H22B H 1.552425 0.806944 0.264142 0.078 Uiso 0.824(6) 1 calc R U P B 1
C23A C 1.4723(12) 0.6568(10) 0.2149(4) 0.133(3) Uani 0.824(6) 1 d . U P B 1
H23A H 1.433187 0.584657 0.236763 0.200 Uiso 0.824(6) 1 calc R U P B 1
H23B H 1.586603 0.643936 0.209776 0.200 Uiso 0.824(6) 1 calc R U P B 1
H23C H 1.411812 0.658744 0.179275 0.200 Uiso 0.824(6) 1 calc R U P B 1
N2B N 1.0567(17) 0.759(2) 0.3128(7) 0.062(4) Uani 0.176(6) 1 d D U P B 2
C20B C 1.2279(17) 0.760(2) 0.2993(6) 0.071(4) Uani 0.176(6) 1 d D U P B 2
H20C H 1.278660 0.675983 0.310925 0.086 Uiso 0.176(6) 1 calc R U P B 2
H20D H 1.285222 0.831128 0.319891 0.086 Uiso 0.176(6) 1 calc R U P B 2
C21B C 1.2460(18) 0.780(2) 0.2383(6) 0.075(4) Uani 0.176(6) 1 d D U P B 2
H21C H 1.182867 0.710832 0.218128 0.090 Uiso 0.176(6) 1 calc R U P B 2
H21D H 1.197675 0.865013 0.227512 0.090 Uiso 0.176(6) 1 calc R U P B 2
C22B C 1.417(2) 0.776(2) 0.2200(9) 0.070(4) Uani 0.176(6) 1 d D U P B 2
H22C H 1.478123 0.849191 0.237913 0.084 Uiso 0.176(6) 1 calc R U P B 2
H22D H 1.412580 0.791572 0.180117 0.084 Uiso 0.176(6) 1 calc R U P B 2
C23B C 1.507(2) 0.6490(18) 0.2326(7) 0.044(3) Uani 0.176(6) 1 d D U P B 2
H23D H 1.621645 0.668024 0.240357 0.066 Uiso 0.176(6) 1 calc R U P B 2
H23E H 1.493718 0.590338 0.201002 0.066 Uiso 0.176(6) 1 calc R U P B 2
H23F H 1.464629 0.606926 0.264402 0.066 Uiso 0.176(6) 1 calc R U P B 2


_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
B1 F2 1.377(4) . ?
B1 F1 1.389(3) . ?
B1 O1 1.445(3) . ?
B1 N2A 1.559(5) . ?
B1 N2B 1.80(2) . ?
O1 C15 1.336(3) . ?
N1 C13 1.388(3) . ?
N1 C1 1.426(3) . ?
N1 C7 1.442(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.401(3) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.386(3) . ?
C7 C12 1.389(3) . ?
C8 C9 1.394(4) . ?
C8 H8 0.9400 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.370(5) . ?
C10 H10 0.9400 . ?
C11 C12 1.394(4) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.399(3) . ?
C13 C18 1.425(3) . ?
C14 C15 1.390(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.414(3) . ?
C16 C17 1.404(3) . ?
C16 C19 1.415(3) . ?
C17 C18 1.373(3) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 N2B 1.22(2) . ?
C19 N2A 1.315(4) . ?
C19 H19 0.9400 . ?
N2A C20A 1.469(4) . ?
C20A C21A 1.496(5) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C21A C22A 1.539(6) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C22A C23A 1.481(10) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23A H23C 0.9700 . ?
N2B C20B 1.474(10) . ?
C20B C21B 1.511(9) . ?
C20B H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C21B C22B 1.508(9) . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C22B C23B 1.508(10) . ?
C22B H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C23B H23D 0.9700 . ?
C23B H23E 0.9700 . ?
C23B H23F 0.9700 . ?

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
F2 B1 F1 109.7(2) . . ?
F2 B1 O1 109.8(2) . . ?
F1 B1 O1 110.8(2) . . ?
F2 B1 N2A 110.6(3) . . ?
F1 B1 N2A 104.6(2) . . ?
O1 B1 N2A 111.3(2) . . ?
F2 B1 N2B 100.9(7) . . ?
F1 B1 N2B 121.2(6) . . ?
O1 B1 N2B 103.8(5) . . ?
C15 O1 B1 122.9(2) . . ?
C13 N1 C1 123.40(17) . . ?
C13 N1 C7 119.13(19) . . ?
C1 N1 C7 117.39(18) . . ?
C6 C1 C2 119.0(2) . . ?
C6 C1 N1 121.8(2) . . ?
C2 C1 N1 119.2(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 120.4(2) . . ?
C8 C7 N1 120.0(2) . . ?
C12 C7 N1 119.6(2) . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 119.0(2) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N1 C13 C14 120.12(19) . . ?
N1 C13 C18 120.6(2) . . ?
C14 C13 C18 119.28(19) . . ?
C15 C14 C13 120.53(19) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O1 C15 C14 119.0(2) . . ?
O1 C15 C16 120.9(2) . . ?
C14 C15 C16 120.1(2) . . ?
C17 C16 C15 118.88(19) . . ?
C17 C16 C19 122.2(2) . . ?
C15 C16 C19 118.8(2) . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
N2B C19 C16 122.9(8) . . ?
N2A C19 C16 121.7(2) . . ?
N2A C19 H19 119.1 . . ?
C16 C19 H19 119.1 . . ?
C19 N2A C20A 119.1(3) . . ?
C19 N2A B1 121.4(2) . . ?
C20A N2A B1 119.4(3) . . ?
N2A C20A C21A 113.6(3) . . ?
N2A C20A H20A 108.9 . . ?
C21A C20A H20A 108.9 . . ?
N2A C20A H20B 108.9 . . ?
C21A C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
C20A C21A C22A 112.5(3) . . ?
C20A C21A H21A 109.1 . . ?
C22A C21A H21A 109.1 . . ?
C20A C21A H21B 109.1 . . ?
C22A C21A H21B 109.1 . . ?
H21A C21A H21B 107.8 . . ?
C23A C22A C21A 116.0(5) . . ?
C23A C22A H22A 108.3 . . ?
C21A C22A H22A 108.3 . . ?
C23A C22A H22B 108.3 . . ?
C21A C22A H22B 108.3 . . ?
H22A C22A H22B 107.4 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C19 N2B C20B 123.1(19) . . ?
C19 N2B B1 110.6(9) . . ?
C20B N2B B1 123.8(16) . . ?
N2B C20B C21B 112.3(11) . . ?
N2B C20B H20C 109.1 . . ?
C21B C20B H20C 109.1 . . ?
N2B C20B H20D 109.1 . . ?
C21B C20B H20D 109.1 . . ?
H20C C20B H20D 107.9 . . ?
C22B C21B C20B 116.3(12) . . ?
C22B C21B H21C 108.2 . . ?
C20B C21B H21C 108.2 . . ?
C22B C21B H21D 108.2 . . ?
C20B C21B H21D 108.2 . . ?
H21C C21B H21D 107.4 . . ?
C21B C22B C23B 114.9(12) . . ?
C21B C22B H22C 108.6 . . ?
C23B C22B H22C 108.6 . . ?
C21B C22B H22D 108.6 . . ?
C23B C22B H22D 108.6 . . ?
H22C C22B H22D 107.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?

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
F2 B1 O1 C15 -142.7(2) . . . . ?
F1 B1 O1 C15 96.0(3) . . . . ?
N2A B1 O1 C15 -19.9(4) . . . . ?
N2B B1 O1 C15 -35.5(7) . . . . ?
C13 N1 C1 C6 -33.2(3) . . . . ?
C7 N1 C1 C6 143.4(2) . . . . ?
C13 N1 C1 C2 147.4(2) . . . . ?
C7 N1 C1 C2 -36.0(3) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
N1 C1 C2 C3 -179.1(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C1 1.8(4) . . . . ?
C2 C1 C6 C5 -2.4(3) . . . . ?
N1 C1 C6 C5 178.2(2) . . . . ?
C13 N1 C7 C8 113.1(3) . . . . ?
C1 N1 C7 C8 -63.7(3) . . . . ?
C13 N1 C7 C12 -65.9(3) . . . . ?
C1 N1 C7 C12 117.3(2) . . . . ?
C12 C7 C8 C9 -1.7(4) . . . . ?
N1 C7 C8 C9 179.3(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C8 C7 C12 C11 1.4(4) . . . . ?
N1 C7 C12 C11 -179.6(2) . . . . ?
C10 C11 C12 C7 -0.4(4) . . . . ?
C1 N1 C13 C14 154.14(19) . . . . ?
C7 N1 C13 C14 -22.4(3) . . . . ?
C1 N1 C13 C18 -27.6(3) . . . . ?
C7 N1 C13 C18 155.84(19) . . . . ?
N1 C13 C14 C15 -176.66(18) . . . . ?
C18 C13 C14 C15 5.0(3) . . . . ?
B1 O1 C15 C14 -160.9(2) . . . . ?
B1 O1 C15 C16 18.8(3) . . . . ?
C13 C14 C15 O1 177.87(19) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
O1 C15 C16 C17 177.60(19) . . . . ?
C14 C15 C16 C17 -2.8(3) . . . . ?
O1 C15 C16 C19 -5.2(3) . . . . ?
C14 C15 C16 C19 174.40(19) . . . . ?
C15 C16 C17 C18 4.1(3) . . . . ?
C19 C16 C17 C18 -173.0(2) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
N1 C13 C18 C17 177.96(18) . . . . ?
C14 C13 C18 C17 -3.7(3) . . . . ?
C17 C16 C19 N2B -159.0(11) . . . . ?
C15 C16 C19 N2B 23.9(11) . . . . ?
C17 C16 C19 N2A 172.1(2) . . . . ?
C15 C16 C19 N2A -4.9(4) . . . . ?
C16 C19 N2A C20A -174.3(2) . . . . ?
C16 C19 N2A B1 2.0(4) . . . . ?
F2 B1 N2A C19 131.8(3) . . . . ?
F1 B1 N2A C19 -110.2(3) . . . . ?
O1 B1 N2A C19 9.5(4) . . . . ?
F2 B1 N2A C20A -51.9(4) . . . . ?
F1 B1 N2A C20A 66.1(3) . . . . ?
O1 B1 N2A C20A -174.2(2) . . . . ?
C19 N2A C20A C21A -86.0(4) . . . . ?
B1 N2A C20A C21A 97.6(4) . . . . ?
N2A C20A C21A C22A 177.6(4) . . . . ?
C20A C21A C22A C23A -68.8(7) . . . . ?
C16 C19 N2B C20B 153.5(11) . . . . ?
C16 C19 N2B B1 -43.9(15) . . . . ?
F2 B1 N2B C19 161.5(10) . . . . ?
F1 B1 N2B C19 -77.3(12) . . . . ?
O1 B1 N2B C19 47.8(13) . . . . ?
F2 B1 N2B C20B -36.1(16) . . . . ?
F1 B1 N2B C20B 85.1(16) . . . . ?
O1 B1 N2B C20B -149.8(14) . . . . ?
C19 N2B C20B C21B 93(2) . . . . ?
B1 N2B C20B C21B -68(2) . . . . ?
N2B C20B C21B C22B -177.5(19) . . . . ?
C20B C21B C22B C23B 59(3) . . . . ?

_refine_diff_density_max         1.958
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.066


# start Validation Reply Form
_vrf_PLAT097_SPA508              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.96 eA-3  
RESPONSE: The remained residual density maximum reported larger than 
expected. The crystals showed strong diffuse scattering in the form of between
diffuse Bragg peaks and scattering. As the any model dose not helpful solved
this residual artefacts. 
;
# end Validation Reply Form








































