# Electronic Supplementary Material (ESI) for ChemComm.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2166936'
loop_
_audit_author_name
_audit_author_address
'xin wang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 B F2 N3 S'
_chemical_formula_weight         469.34

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 0.0000 0.0000 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.9268(10)
_cell_length_b                   9.2977(14)
_cell_length_c                   30.925(5)
_cell_angle_alpha                91.670(5)
_cell_angle_beta                 90.466(4)
_cell_angle_gamma                97.090(4)
_cell_volume                     2260.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11921
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      29.2

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BrukerAXS
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35864
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         29.211
_diffrn_reflns_theta_full        25.000
_diffrn_standards_number         35864

_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             11921
_reflns_number_gt                9976
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1552P)²+7.2250P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.334(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11921
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1165
_refine_ls_wR_factor_ref         0.3383
_refine_ls_wR_factor_gt          0.3172
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_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
C1 C -0.1594(6) 0.3294(5) 0.51389(16) 0.0298(9) Uani 1 1 d . . . . .
H1 H -0.1360 0.3835 0.4893 0.036 Uiso 1 1 calc R U . . .
C2 C -0.3158(6) 0.3274(5) 0.53275(17) 0.0313(10) Uani 1 1 d . . . . .
H2 H -0.3975 0.3792 0.5211 0.038 Uiso 1 1 calc R U . . .
C3 C -0.3504(6) 0.2472(5) 0.56952(16) 0.0303(9) Uani 1 1 d . . . . .
H3 H -0.4553 0.2454 0.5829 0.036 Uiso 1 1 calc R U . . .
C4 C -0.2279(6) 0.1704(5) 0.58592(14) 0.0261(8) Uani 1 1 d . . . . .
H4 H -0.2495 0.1173 0.6107 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0708(5) 0.1719(4) 0.56542(13) 0.0218(8) Uani 1 1 d . . . . .
C6 C 0.1680(5) 0.0433(4) 0.56209(13) 0.0201(7) Uani 1 1 d . . . . .
C7 C 0.2688(5) -0.0587(4) 0.58427(13) 0.0202(7) Uani 1 1 d . . . . .
C8 C 0.2223(5) -0.1061(5) 0.62546(14) 0.0238(8) Uani 1 1 d . . . . .
H8 H 0.1250 -0.0786 0.6382 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3215(5) -0.1947(5) 0.64746(14) 0.0243(8) Uani 1 1 d . . . . .
H9 H 0.2915 -0.2250 0.6751 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4660(5) -0.2376(4) 0.62794(14) 0.0219(8) Uani 1 1 d . . . . .
C11 C 0.5097(6) -0.1956(5) 0.58624(14) 0.0271(9) Uani 1 1 d . . . . .
H11 H 0.6031 -0.2281 0.5728 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4125(6) -0.1049(5) 0.56487(14) 0.0267(9) Uani 1 1 d . . . . .
H12 H 0.4432 -0.0744 0.5373 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7217(6) -0.0867(5) 0.67950(15) 0.0270(9) Uani 1 1 d . . . . .
H13 H 0.6435 -0.0378 0.6652 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8505(6) -0.0100(5) 0.70445(17) 0.0319(10) Uani 1 1 d . . . . .
H14 H 0.8606 0.0908 0.7059 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9637(6) -0.0812(5) 0.72706(17) 0.0334(10) Uani 1 1 d . . . . .
H15 H 1.0473 -0.0295 0.7446 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9512(6) -0.2314(5) 0.72332(15) 0.0270(9) Uani 1 1 d . . . . .
H16 H 1.0263 -0.2793 0.7391 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8301(5) -0.3130(4) 0.69668(13) 0.0221(8) Uani 1 1 d . . . . .
C18 C 0.7098(5) -0.2375(4) 0.67592(13) 0.0213(7) Uani 1 1 d . . . . .
C19 C 0.8315(6) -0.4721(5) 0.68555(15) 0.0269(9) Uani 1 1 d . . . . .
C20 C 0.9306(7) -0.5479(6) 0.7184(2) 0.0462(15) Uani 1 1 d . . . . .
H20A H 0.9278 -0.6483 0.7100 0.069 Uiso 1 1 calc R U . . .
H20B H 1.0464 -0.5031 0.7197 0.069 Uiso 1 1 calc R U . . .
H20C H 0.8803 -0.5402 0.7464 0.069 Uiso 1 1 calc R U . . .
C21 C 0.9198(6) -0.4792(6) 0.64115(19) 0.0374(11) Uani 1 1 d . . . . .
H21A H 0.9241 -0.5787 0.6325 0.056 Uiso 1 1 calc R U . . .
H21B H 0.8567 -0.4337 0.6199 0.056 Uiso 1 1 calc R U . . .
H21C H 1.0333 -0.4296 0.6435 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6500(5) -0.5439(4) 0.67940(14) 0.0228(8) Uani 1 1 d . . . . .
C23 C 0.5329(5) -0.4663(4) 0.65833(13) 0.0217(8) Uani 1 1 d . . . . .
C24 C 0.3749(5) -0.5371(5) 0.64460(16) 0.0273(9) Uani 1 1 d . . . . .
H24 H 0.3007 -0.4875 0.6291 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3290(6) -0.6809(5) 0.65412(17) 0.0320(10) Uani 1 1 d . . . . .
H25 H 0.2239 -0.7274 0.6448 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4371(6) -0.7564(5) 0.67722(17) 0.0331(10) Uani 1 1 d . . . . .
H26 H 0.4035 -0.8520 0.6845 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5961(6) -0.6882(5) 0.68946(16) 0.0296(9) Uani 1 1 d . . . . .
H27 H 0.6693 -0.7395 0.7048 0.035 Uiso 1 1 calc R U . . .
C28 C 0.4233(5) 0.1581(4) 0.93419(13) 0.0212(7) Uani 1 1 d . . . . .
C29 C 0.2631(6) 0.1499(5) 0.91359(15) 0.0267(8) Uani 1 1 d . . . . .
H29 H 0.2393 0.0903 0.8891 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1422(6) 0.2299(5) 0.92978(16) 0.0306(9) Uani 1 1 d . . . . .
H30 H 0.0364 0.2250 0.9162 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1788(6) 0.3187(5) 0.96659(17) 0.0323(10) Uani 1 1 d . . . . .
H31 H 0.0976 0.3721 0.9784 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3376(6) 0.3254(5) 0.98502(16) 0.0310(9) Uani 1 1 d . . . . .
H32 H 0.3636 0.3859 1.0093 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6634(5) 0.0311(4) 0.93762(13) 0.0202(7) Uani 1 1 d . . . . .
C34 C 0.7636(5) -0.0743(4) 0.91554(13) 0.0203(7) Uani 1 1 d . . . . .
C35 C 0.7168(5) -0.1289(5) 0.87378(14) 0.0245(8) Uani 1 1 d . . . . .
H35 H 0.6191 -0.1039 0.8606 0.029 Uiso 1 1 calc R U . . .
C36 C 0.8163(5) -0.2206(5) 0.85198(14) 0.0251(8) Uani 1 1 d . . . . .
H36 H 0.7867 -0.2547 0.8240 0.030 Uiso 1 1 calc R U . . .
C37 C 0.9597(5) -0.2608(4) 0.87208(14) 0.0225(8) Uani 1 1 d . . . . .
C38 C 1.0043(6) -0.2109(5) 0.91379(15) 0.0269(9) Uani 1 1 d . . . . .
H38 H 1.0989 -0.2402 0.9274 0.032 Uiso 1 1 calc R U . . .
C39 C 0.9077(6) -0.1174(5) 0.93509(14) 0.0268(9) Uani 1 1 d . . . . .
H39 H 0.9392 -0.0828 0.9629 0.032 Uiso 1 1 calc R U . . .
C41 C 1.2011(5) -0.2752(4) 0.82425(13) 0.0221(8) Uani 1 1 d . . . . .
C42 C 1.2136(6) -0.1258(5) 0.81926(15) 0.0278(9) Uani 1 1 d . . . . .
H42 H 1.1371 -0.0721 0.8330 0.033 Uiso 1 1 calc R U . . .
C43 C 1.3404(6) -0.0575(5) 0.79379(17) 0.0337(10) Uani 1 1 d . . . . .
H43 H 1.3505 0.0426 0.7912 0.040 Uiso 1 1 calc R U . . .
C44 C 1.4522(7) -0.1365(6) 0.77214(17) 0.0367(11) Uani 1 1 d . . . . .
H44 H 1.5350 -0.0907 0.7544 0.044 Uiso 1 1 calc R U . . .
C45 C 1.4388(6) -0.2852(6) 0.77735(15) 0.0314(9) Uani 1 1 d . . . . .
H45 H 1.5118 -0.3390 0.7623 0.038 Uiso 1 1 calc R U . . .
C46 C 1.3187(5) -0.3560(4) 0.80463(14) 0.0231(8) Uani 1 1 d . . . . .
C47 C 1.3192(5) -0.5119(5) 0.81763(15) 0.0252(8) Uani 1 1 d . . . . .
C48 C 1.4207(7) -0.5981(6) 0.7863(2) 0.0441(13) Uani 1 1 d . . . . .
H48A H 1.5349 -0.5504 0.7845 0.066 Uiso 1 1 calc R U . . .
H48B H 1.4228 -0.6942 0.7966 0.066 Uiso 1 1 calc R U . . .
H48C H 1.3679 -0.6034 0.7581 0.066 Uiso 1 1 calc R U . . .
C49 C 1.4061(6) -0.5049(6) 0.86271(18) 0.0335(10) Uani 1 1 d . . . . .
H49A H 1.5219 -0.4615 0.8605 0.050 Uiso 1 1 calc R U . . .
H49B H 1.3467 -0.4477 0.8824 0.050 Uiso 1 1 calc R U . . .
H49C H 1.4037 -0.6012 0.8733 0.050 Uiso 1 1 calc R U . . .
C50 C 1.1370(5) -0.5807(4) 0.82215(14) 0.0237(8) Uani 1 1 d . . . . .
C51 C 1.0222(5) -0.4976(4) 0.84252(14) 0.0215(7) Uani 1 1 d . . . . .
C52 C 0.8633(5) -0.5632(5) 0.85536(15) 0.0273(9) Uani 1 1 d . . . . .
H52 H 0.7910 -0.5095 0.8707 0.033 Uiso 1 1 calc R U . . .
C53 C 0.8131(6) -0.7089(5) 0.84514(18) 0.0322(10) Uani 1 1 d . . . . .
H53 H 0.7076 -0.7524 0.8539 0.039 Uiso 1 1 calc R U . . .
C54 C 0.9193(6) -0.7899(5) 0.82189(17) 0.0331(10) Uani 1 1 d . . . . .
H54 H 0.8829 -0.8856 0.8134 0.040 Uiso 1 1 calc R U . . .
C55 C 1.0809(6) -0.7256(5) 0.81145(16) 0.0299(9) Uani 1 1 d . . . . .
H55 H 1.1538 -0.7809 0.7969 0.036 Uiso 1 1 calc R U . . .
N1 N -0.0380(5) 0.2544(4) 0.53015(12) 0.0240(7) Uani 1 1 d . . . . .
N2 N 1.0711(4) -0.3475(4) 0.84927(12) 0.0230(7) Uani 1 1 d . . . . .
N3 N 0.5362(4) 0.0710(4) 0.91651(12) 0.0230(7) Uani 1 1 d . . . . .
N4 N 0.4577(5) 0.2475(4) 0.96931(12) 0.0233(7) Uani 1 1 d . . . . .
N6 N 0.5792(4) -0.3176(4) 0.65111(12) 0.0227(7) Uani 1 1 d . . . . .
N5 N 0.0431(5) 0.0889(4) 0.58308(11) 0.0232(7) Uani 1 1 d . . . . .
B1 B 0.6415(7) 0.2716(6) 0.99046(18) 0.0293(10) Uani 1 1 d . . . . .
B2 B 0.1433(7) 0.2738(6) 0.50868(18) 0.0289(10) Uani 1 1 d . . . . .
F1 F 0.2447(4) 0.3771(3) 0.53339(12) 0.0411(7) Uani 1 1 d . . . . .
F2 F 0.1295(4) 0.3144(4) 0.46670(10) 0.0425(8) Uani 1 1 d . . . . .
S1 S 0.22880(13) 0.08944(12) 0.50957(3) 0.0255(3) Uani 1 1 d . . . . .
S2 S 0.72801(14) 0.08810(12) 0.99002(3) 0.0264(3) Uani 1 1 d . . . . .
F3 F 0.7404(4) 0.3709(3) 0.96617(12) 0.0432(8) Uani 1 1 d . . . . .
F4 F 0.6303(4) 0.3215(4) 1.03266(11) 0.0438(8) 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
C1 N1 1.358(5) . ?
C1 C2 1.373(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.360(5) . ?
C5 N5 1.378(5) . ?
C6 N5 1.295(5) . ?
C6 C7 1.491(5) . ?
C6 S1 1.748(4) . ?
C7 C8 1.398(6) . ?
C7 C12 1.400(6) . ?
C8 C9 1.394(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(6) . ?
C10 N6 1.434(5) . ?
C11 C12 1.388(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.387(7) . ?
C13 C18 1.394(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.413(5) . ?
C17 C19 1.511(6) . ?
C18 N6 1.407(5) . ?
C19 C22 1.518(6) . ?
C19 C20 1.521(6) . ?
C19 C21 1.550(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.402(6) . ?
C22 C23 1.410(5) . ?
C23 C24 1.398(6) . ?
C23 N6 1.411(5) . ?
C24 C25 1.382(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N4 1.353(5) . ?
C28 N3 1.384(5) . ?
C28 C29 1.409(6) . ?
C29 C30 1.373(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.371(7) . ?
C31 H31 0.9300 . ?
C32 N4 1.351(5) . ?
C32 H32 0.9300 . ?
C33 N3 1.295(5) . ?
C33 C34 1.489(5) . ?
C33 S2 1.743(4) . ?
C34 C39 1.395(6) . ?
C34 C35 1.404(6) . ?
C35 C36 1.395(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(6) . ?
C37 N2 1.442(5) . ?
C38 C39 1.384(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C41 C42 1.393(6) . ?
C41 C46 1.399(5) . ?
C41 N2 1.409(5) . ?
C42 C43 1.385(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.384(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.516(6) . ?
C47 C50 1.515(6) . ?
C47 C48 1.535(6) . ?
C47 C49 1.546(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C55 1.395(6) . ?
C50 C51 1.406(5) . ?
C51 C52 1.396(6) . ?
C51 N2 1.411(5) . ?
C52 C53 1.390(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.388(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.389(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
N1 B2 1.580(6) . ?
N4 B1 1.580(6) . ?
B1 F4 1.379(6) . ?
B1 F3 1.380(6) . ?
B1 S2 1.915(5) . ?
B2 F2 1.370(6) . ?
B2 F1 1.381(7) . ?
B2 S1 1.920(5) . ?

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
N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 N5 123.8(4) . . ?
N1 C5 C4 119.4(4) . . ?
N5 C5 C4 116.8(4) . . ?
N5 C6 C7 117.6(3) . . ?
N5 C6 S1 125.8(3) . . ?
C7 C6 S1 116.6(3) . . ?
C8 C7 C12 119.3(4) . . ?
C8 C7 C6 119.8(3) . . ?
C12 C7 C6 120.9(4) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 N6 118.2(4) . . ?
C9 C10 N6 121.1(4) . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C14 C13 C18 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C18 C13 H13 120.1 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 122.3(4) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 117.1(4) . . ?
C16 C17 C19 123.9(4) . . ?
C18 C17 C19 118.8(4) . . ?
C13 C18 N6 120.8(4) . . ?
C13 C18 C17 120.7(4) . . ?
N6 C18 C17 118.5(4) . . ?
C17 C19 C22 109.2(3) . . ?
C17 C19 C20 112.7(4) . . ?
C22 C19 C20 112.6(4) . . ?
C17 C19 C21 106.0(4) . . ?
C22 C19 C21 107.3(4) . . ?
C20 C19 C21 108.7(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.8(4) . . ?
C27 C22 C19 123.6(4) . . ?
C23 C22 C19 118.2(4) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 N6 121.1(4) . . ?
C22 C23 N6 118.9(4) . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.2(4) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C22 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
N4 C28 N3 124.3(4) . . ?
N4 C28 C29 119.5(4) . . ?
N3 C28 C29 116.2(4) . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.7(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 118.3(4) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
N4 C32 C31 122.5(4) . . ?
N4 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N3 C33 C34 117.5(4) . . ?
N3 C33 S2 126.0(3) . . ?
C34 C33 S2 116.5(3) . . ?
C39 C34 C35 118.6(4) . . ?
C39 C34 C33 121.2(4) . . ?
C35 C34 C33 120.1(3) . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 N2 118.5(4) . . ?
C36 C37 N2 121.0(4) . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C34 121.1(4) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C42 C41 C46 120.4(4) . . ?
C42 C41 N2 120.9(4) . . ?
C46 C41 N2 118.8(4) . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 119.0(4) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 121.6(4) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 118.2(4) . . ?
C45 C46 C47 123.5(4) . . ?
C41 C46 C47 118.0(4) . . ?
C50 C47 C46 108.7(3) . . ?
C50 C47 C48 112.5(4) . . ?
C46 C47 C48 112.4(4) . . ?
C50 C47 C49 108.3(4) . . ?
C46 C47 C49 106.1(4) . . ?
C48 C47 C49 108.6(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 118.0(4) . . ?
C55 C50 C47 123.9(4) . . ?
C51 C50 C47 117.7(4) . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 N2 121.3(4) . . ?
C50 C51 N2 118.5(4) . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 118.9(4) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C50 122.0(4) . . ?
C54 C55 H55 119.0 . . ?
C50 C55 H55 119.0 . . ?
C1 N1 C5 120.1(4) . . ?
C1 N1 B2 118.0(4) . . ?
C5 N1 B2 121.7(3) . . ?
C41 N2 C51 120.0(3) . . ?
C41 N2 C37 117.9(3) . . ?
C51 N2 C37 119.7(3) . . ?
C33 N3 C28 123.8(4) . . ?
C32 N4 C28 120.1(4) . . ?
C32 N4 B1 118.8(4) . . ?
C28 N4 B1 120.9(3) . . ?
C18 N6 C23 120.3(3) . . ?
C18 N6 C10 117.3(3) . . ?
C23 N6 C10 120.1(3) . . ?
C6 N5 C5 124.1(4) . . ?
F4 B1 F3 111.2(4) . . ?
F4 B1 N4 109.2(4) . . ?
F3 B1 N4 107.7(4) . . ?
F4 B1 S2 109.3(4) . . ?
F3 B1 S2 111.6(3) . . ?
N4 B1 S2 107.8(3) . . ?
F2 B2 F1 111.9(4) . . ?
F2 B2 N1 109.9(4) . . ?
F1 B2 N1 107.1(4) . . ?
F2 B2 S1 109.3(4) . . ?
F1 B2 S1 111.2(3) . . ?
N1 B2 S1 107.4(3) . . ?
C6 S1 B2 97.9(2) . . ?
C33 S2 B1 97.6(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
N1 C1 C2 C3 0.3(7) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C3 C4 C5 N1 2.5(6) . . . . ?
C3 C4 C5 N5 -178.1(4) . . . . ?
N5 C6 C7 C8 2.7(6) . . . . ?
S1 C6 C7 C8 -176.8(3) . . . . ?
N5 C6 C7 C12 -175.6(4) . . . . ?
S1 C6 C7 C12 4.9(5) . . . . ?
C12 C7 C8 C9 2.1(6) . . . . ?
C6 C7 C8 C9 -176.3(4) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C9 C10 C11 -1.6(7) . . . . ?
C8 C9 C10 N6 174.3(4) . . . . ?
C9 C10 C11 C12 3.0(7) . . . . ?
N6 C10 C11 C12 -173.0(4) . . . . ?
C10 C11 C12 C7 -1.8(7) . . . . ?
C8 C7 C12 C11 -0.7(7) . . . . ?
C6 C7 C12 C11 177.6(4) . . . . ?
C18 C13 C14 C15 -2.3(7) . . . . ?
C13 C14 C15 C16 2.4(8) . . . . ?
C14 C15 C16 C17 1.4(8) . . . . ?
C15 C16 C17 C18 -5.0(7) . . . . ?
C15 C16 C17 C19 168.8(5) . . . . ?
C14 C13 C18 N6 179.4(4) . . . . ?
C14 C13 C18 C17 -1.5(7) . . . . ?
C16 C17 C18 C13 5.0(6) . . . . ?
C19 C17 C18 C13 -169.1(4) . . . . ?
C16 C17 C18 N6 -175.9(4) . . . . ?
C19 C17 C18 N6 10.0(6) . . . . ?
C16 C17 C19 C22 148.2(4) . . . . ?
C18 C17 C19 C22 -38.2(5) . . . . ?
C16 C17 C19 C20 22.3(7) . . . . ?
C18 C17 C19 C20 -164.0(4) . . . . ?
C16 C17 C19 C21 -96.5(5) . . . . ?
C18 C17 C19 C21 77.1(5) . . . . ?
C17 C19 C22 C27 -147.9(4) . . . . ?
C20 C19 C22 C27 -22.0(7) . . . . ?
C21 C19 C22 C27 97.6(5) . . . . ?
C17 C19 C22 C23 38.9(5) . . . . ?
C20 C19 C22 C23 164.8(4) . . . . ?
C21 C19 C22 C23 -75.6(5) . . . . ?
C27 C22 C23 C24 -5.9(6) . . . . ?
C19 C22 C23 C24 167.7(4) . . . . ?
C27 C22 C23 N6 174.8(4) . . . . ?
C19 C22 C23 N6 -11.6(6) . . . . ?
C22 C23 C24 C25 4.1(7) . . . . ?
N6 C23 C24 C25 -176.5(4) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C24 C25 C26 C27 -2.6(8) . . . . ?
C25 C26 C27 C22 0.6(7) . . . . ?
C23 C22 C27 C26 3.5(7) . . . . ?
C19 C22 C27 C26 -169.7(4) . . . . ?
N4 C28 C29 C30 -1.4(7) . . . . ?
N3 C28 C29 C30 178.3(4) . . . . ?
C28 C29 C30 C31 -0.1(7) . . . . ?
C29 C30 C31 C32 1.4(7) . . . . ?
C30 C31 C32 N4 -1.2(8) . . . . ?
N3 C33 C34 C39 176.7(4) . . . . ?
S2 C33 C34 C39 -3.8(5) . . . . ?
N3 C33 C34 C35 -1.4(6) . . . . ?
S2 C33 C34 C35 178.1(3) . . . . ?
C39 C34 C35 C36 -2.1(7) . . . . ?
C33 C34 C35 C36 176.0(4) . . . . ?
C34 C35 C36 C37 1.6(7) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
C35 C36 C37 N2 -175.8(4) . . . . ?
C36 C37 C38 C39 -1.7(7) . . . . ?
N2 C37 C38 C39 174.5(4) . . . . ?
C37 C38 C39 C34 1.2(7) . . . . ?
C35 C34 C39 C38 0.7(7) . . . . ?
C33 C34 C39 C38 -177.4(4) . . . . ?
C46 C41 C42 C43 1.8(7) . . . . ?
N2 C41 C42 C43 -178.7(4) . . . . ?
C41 C42 C43 C44 1.9(7) . . . . ?
C42 C43 C44 C45 -1.9(8) . . . . ?
C43 C44 C45 C46 -1.6(8) . . . . ?
C44 C45 C46 C41 5.2(7) . . . . ?
C44 C45 C46 C47 -168.7(5) . . . . ?
C42 C41 C46 C45 -5.2(6) . . . . ?
N2 C41 C46 C45 175.3(4) . . . . ?
C42 C41 C46 C47 169.0(4) . . . . ?
N2 C41 C46 C47 -10.6(6) . . . . ?
C45 C46 C47 C50 -145.7(4) . . . . ?
C41 C46 C47 C50 40.5(5) . . . . ?
C45 C46 C47 C48 -20.4(6) . . . . ?
C41 C46 C47 C48 165.8(4) . . . . ?
C45 C46 C47 C49 98.1(5) . . . . ?
C41 C46 C47 C49 -75.7(5) . . . . ?
C46 C47 C50 C55 145.1(4) . . . . ?
C48 C47 C50 C55 20.0(7) . . . . ?
C49 C47 C50 C55 -100.1(5) . . . . ?
C46 C47 C50 C51 -41.8(5) . . . . ?
C48 C47 C50 C51 -166.9(4) . . . . ?
C49 C47 C50 C51 73.0(5) . . . . ?
C55 C50 C51 C52 6.3(6) . . . . ?
C47 C50 C51 C52 -167.2(4) . . . . ?
C55 C50 C51 N2 -173.3(4) . . . . ?
C47 C50 C51 N2 13.2(6) . . . . ?
C50 C51 C52 C53 -4.8(7) . . . . ?
N2 C51 C52 C53 174.7(4) . . . . ?
C51 C52 C53 C54 -0.5(7) . . . . ?
C52 C53 C54 C55 4.2(7) . . . . ?
C53 C54 C55 C50 -2.5(8) . . . . ?
C51 C50 C55 C54 -2.6(7) . . . . ?
C47 C50 C55 C54 170.4(5) . . . . ?
C2 C1 N1 C5 1.5(7) . . . . ?
C2 C1 N1 B2 -174.9(5) . . . . ?
N5 C5 N1 C1 177.8(4) . . . . ?
C4 C5 N1 C1 -2.9(6) . . . . ?
N5 C5 N1 B2 -6.0(6) . . . . ?
C4 C5 N1 B2 173.4(4) . . . . ?
C42 C41 N2 C51 158.0(4) . . . . ?
C46 C41 N2 C51 -22.4(6) . . . . ?
C42 C41 N2 C37 -4.5(6) . . . . ?
C46 C41 N2 C37 175.0(4) . . . . ?
C52 C51 N2 C41 -158.6(4) . . . . ?
C50 C51 N2 C41 21.0(6) . . . . ?
C52 C51 N2 C37 3.6(6) . . . . ?
C50 C51 N2 C37 -176.8(4) . . . . ?
C38 C37 N2 C41 -89.9(5) . . . . ?
C36 C37 N2 C41 86.2(5) . . . . ?
C38 C37 N2 C51 107.5(5) . . . . ?
C36 C37 N2 C51 -76.4(5) . . . . ?
C34 C33 N3 C28 174.2(4) . . . . ?
S2 C33 N3 C28 -5.2(6) . . . . ?
N4 C28 N3 C33 21.6(7) . . . . ?
C29 C28 N3 C33 -158.1(4) . . . . ?
C31 C32 N4 C28 -0.3(7) . . . . ?
C31 C32 N4 B1 175.2(5) . . . . ?
N3 C28 N4 C32 -178.1(4) . . . . ?
C29 C28 N4 C32 1.6(6) . . . . ?
N3 C28 N4 B1 6.5(6) . . . . ?
C29 C28 N4 B1 -173.8(4) . . . . ?
C13 C18 N6 C23 -159.3(4) . . . . ?
C17 C18 N6 C23 21.5(6) . . . . ?
C13 C18 N6 C10 3.4(6) . . . . ?
C17 C18 N6 C10 -175.7(4) . . . . ?
C24 C23 N6 C18 160.0(4) . . . . ?
C22 C23 N6 C18 -20.7(6) . . . . ?
C24 C23 N6 C10 -2.3(6) . . . . ?
C22 C23 N6 C10 177.0(4) . . . . ?
C11 C10 N6 C18 88.8(5) . . . . ?
C9 C10 N6 C18 -87.1(5) . . . . ?
C11 C10 N6 C23 -108.4(5) . . . . ?
C9 C10 N6 C23 75.7(5) . . . . ?
C7 C6 N5 C5 -173.5(4) . . . . ?
S1 C6 N5 C5 5.9(6) . . . . ?
N1 C5 N5 C6 -22.3(6) . . . . ?
C4 C5 N5 C6 158.4(4) . . . . ?
C32 N4 B1 F4 25.8(6) . . . . ?
C28 N4 B1 F4 -158.7(4) . . . . ?
C32 N4 B1 F3 -95.0(5) . . . . ?
C28 N4 B1 F3 80.4(5) . . . . ?
C32 N4 B1 S2 144.4(4) . . . . ?
C28 N4 B1 S2 -40.2(5) . . . . ?
C1 N1 B2 F2 -25.4(6) . . . . ?
C5 N1 B2 F2 158.3(4) . . . . ?
C1 N1 B2 F1 96.4(5) . . . . ?
C5 N1 B2 F1 -79.9(5) . . . . ?
C1 N1 B2 S1 -144.2(4) . . . . ?
C5 N1 B2 S1 39.5(5) . . . . ?
N5 C6 S1 B2 26.1(4) . . . . ?
C7 C6 S1 B2 -154.5(3) . . . . ?
N3 C33 S2 B1 -26.4(4) . . . . ?
C34 C33 S2 B1 154.1(3) . . . . ?

_refine_diff_density_max         1.508
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.326



####################################################################### 
# 
# 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_O1
_database_code_depnum_ccdc_archive 'CCDC 2166937'
loop_
_audit_author_name
_audit_author_address
'xin wang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2022-04-17 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        Y-Crystal
_chemical_name_common            DMAC-PSBF2-2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 B F2 N3 S'
_chemical_formula_weight         469.34

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 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.7071(6)
_cell_length_b                   17.6856(7)
_cell_length_c                   9.0346(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.4820(10)
_cell_angle_gamma                90
_cell_volume                     2166.20(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4652
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      27.12

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31748
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.502
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             4652
_reflns_number_gt                3917
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1862P)²+1.0215P] 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         4652
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.2425
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
S1 S 0.34249(4) 0.08386(3) 0.98319(6) 0.0148(2) Uani 1 1 d . . . . .
B1 B 0.3823(2) 0.11693(17) 1.1830(3) 0.0168(6) Uani 1 1 d . . . . .
F1 F 0.46166(12) 0.07545(9) 1.24688(18) 0.0246(4) Uani 1 1 d . . . . .
F2 F 0.30668(11) 0.11304(9) 1.26397(16) 0.0214(4) Uani 1 1 d . . . . .
N1 N 0.41289(14) 0.20176(12) 1.1768(2) 0.0128(4) Uani 1 1 d . . . . .
N2 N 0.28304(14) 0.22865(11) 0.9781(2) 0.0120(4) Uani 1 1 d . . . . .
N3 N -0.04802(13) 0.12915(11) 0.4552(2) 0.0094(4) Uani 1 1 d . . . . .
C1 C 0.48856(17) 0.22868(16) 1.2761(3) 0.0190(6) Uani 1 1 d . . . . .
H1A H 0.525153 0.194936 1.341003 0.023 Uiso 1 1 calc R U . . .
C2 C 0.51262(19) 0.30191(17) 1.2843(3) 0.0220(6) Uani 1 1 d . . . . .
H2B H 0.565898 0.318498 1.352314 0.026 Uiso 1 1 calc R U . . .
C3 C 0.45762(19) 0.35253(16) 1.1908(3) 0.0209(6) Uani 1 1 d . . . . .
H3A H 0.473040 0.403760 1.195955 0.025 Uiso 1 1 calc R U . . .
C4 C 0.38089(19) 0.32727(15) 1.0912(3) 0.0171(5) Uani 1 1 d . . . . .
H4A H 0.342758 0.361169 1.028617 0.020 Uiso 1 1 calc R U . . .
C5 C 0.35938(16) 0.25004(14) 1.0829(2) 0.0124(5) Uani 1 1 d . . . . .
C6 C 0.27008(15) 0.16138(14) 0.9248(2) 0.0103(5) Uani 1 1 d . . . . .
C7 C 0.18959(16) 0.15094(13) 0.8010(2) 0.0096(5) Uani 1 1 d . . . . .
C8 C 0.13777(18) 0.21352(13) 0.7411(3) 0.0148(5) Uani 1 1 d . . . . .
H8A H 0.156079 0.261406 0.777728 0.018 Uiso 1 1 calc R U . . .
C9 C 0.05953(18) 0.20585(14) 0.6282(3) 0.0148(5) Uani 1 1 d . . . . .
H9A H 0.024639 0.248307 0.589575 0.018 Uiso 1 1 calc R U . . .
C10 C 0.03294(16) 0.13551(13) 0.5724(2) 0.0091(4) Uani 1 1 d . . . . .
C11 C 0.08500(18) 0.07315(13) 0.6301(2) 0.0118(5) Uani 1 1 d . . . . .
H11A H 0.067371 0.025525 0.591478 0.014 Uiso 1 1 calc R U . . .
C12 C 0.16219(18) 0.08011(13) 0.7433(3) 0.0122(5) Uani 1 1 d . . . . .
H12A H 0.196446 0.037362 0.781797 0.015 Uiso 1 1 calc R U . . .
C13 C -0.14060(16) 0.10746(12) 0.4877(2) 0.0084(4) Uani 1 1 d . . . . .
C14 C -0.15249(18) 0.08075(13) 0.6279(3) 0.0122(5) Uani 1 1 d . . . . .
H14A H -0.099370 0.080739 0.704931 0.015 Uiso 1 1 calc R U . . .
C15 C -0.24248(18) 0.05434(14) 0.6532(3) 0.0154(5) Uani 1 1 d . . . . .
H15A H -0.250375 0.037060 0.747921 0.019 Uiso 1 1 calc R U . . .
C16 C -0.32089(18) 0.05316(14) 0.5403(3) 0.0162(5) Uani 1 1 d . . . . .
H16A H -0.381130 0.033303 0.557110 0.019 Uiso 1 1 calc R U . . .
C17 C -0.31001(17) 0.08167(13) 0.4012(3) 0.0141(5) Uani 1 1 d . . . . .
H17A H -0.363402 0.081040 0.324675 0.017 Uiso 1 1 calc R U . . .
C18 C -0.22086(16) 0.11109(12) 0.3744(2) 0.0091(4) Uani 1 1 d . . . . .
C19 C -0.20663(16) 0.15024(13) 0.2304(2) 0.0107(5) Uani 1 1 d . . . . .
C20 C -0.20168(18) 0.23516(13) 0.2585(3) 0.0163(5) Uani 1 1 d . . . . .
H20A H -0.263834 0.252487 0.282583 0.024 Uiso 1 1 calc R U . . .
H20B H -0.150571 0.245906 0.340431 0.024 Uiso 1 1 calc R U . . .
H20C H -0.187514 0.260620 0.170281 0.024 Uiso 1 1 calc R U . . .
C21 C -0.29027(16) 0.13451(15) 0.1055(3) 0.0143(5) Uani 1 1 d . . . . .
H21A H -0.351177 0.151700 0.134325 0.021 Uiso 1 1 calc R U . . .
H21B H -0.278564 0.160692 0.016687 0.021 Uiso 1 1 calc R U . . .
H21C H -0.294197 0.081145 0.086066 0.021 Uiso 1 1 calc R U . . .
C22 C -0.10840(16) 0.12470(13) 0.1930(2) 0.0096(4) Uani 1 1 d . . . . .
C23 C -0.09150(18) 0.11047(13) 0.0480(3) 0.0132(5) Uani 1 1 d . . . . .
H23A H -0.143951 0.112107 -0.030041 0.016 Uiso 1 1 calc R U . . .
C24 C 0.00120(18) 0.09404(14) 0.0178(3) 0.0136(5) Uani 1 1 d . . . . .
H24A H 0.011341 0.084385 -0.079939 0.016 Uiso 1 1 calc R U . . .
C25 C 0.07880(18) 0.09186(13) 0.1317(3) 0.0129(5) Uani 1 1 d . . . . .
H25A H 0.141965 0.081840 0.110814 0.015 Uiso 1 1 calc R U . . .
C26 C 0.06408(17) 0.10435(13) 0.2766(3) 0.0117(5) Uani 1 1 d . . . . .
H26A H 0.117018 0.102399 0.353803 0.014 Uiso 1 1 calc R U . . .
C27 C -0.02961(16) 0.11984(12) 0.3076(2) 0.0088(4) 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
S1 C6 1.729(2) . ?
S1 B1 1.900(3) . ?
B1 F2 1.356(3) . ?
B1 F1 1.367(3) . ?
B1 N1 1.561(4) . ?
N1 C5 1.343(3) . ?
N1 C1 1.354(3) . ?
N2 C6 1.286(3) . ?
N2 C5 1.357(3) . ?
N3 C13 1.397(3) . ?
N3 C27 1.404(3) . ?
N3 C10 1.421(3) . ?
C1 C2 1.336(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.355(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.397(4) . ?
C4 H4A 0.9300 . ?
C6 C7 1.463(3) . ?
C7 C8 1.382(3) . ?
C7 C12 1.387(3) . ?
C8 C9 1.374(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.371(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.374(3) . ?
C11 C12 1.364(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.384(3) . ?
C13 C18 1.389(3) . ?
C14 C15 1.369(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.368(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.382(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.382(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.512(3) . ?
C19 C22 1.505(3) . ?
C19 C21 1.511(3) . ?
C19 C20 1.523(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.384(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.369(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.367(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.372(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.381(3) . ?
C26 H26A 0.9300 . ?

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
C6 S1 B1 96.74(12) . . ?
F2 B1 F1 111.7(2) . . ?
F2 B1 N1 107.4(2) . . ?
F1 B1 N1 109.3(2) . . ?
F2 B1 S1 111.19(17) . . ?
F1 B1 S1 109.59(19) . . ?
N1 B1 S1 107.63(16) . . ?
C5 N1 C1 119.3(2) . . ?
C5 N1 B1 120.62(19) . . ?
C1 N1 B1 119.9(2) . . ?
C6 N2 C5 124.7(2) . . ?
C13 N3 C27 117.59(18) . . ?
C13 N3 C10 119.95(18) . . ?
C27 N3 C10 119.17(18) . . ?
C2 C1 N1 122.4(2) . . ?
C2 C1 H1A 118.8 . . ?
N1 C1 H1A 118.8 . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2B 120.4 . . ?
C3 C2 H2B 120.4 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 N2 123.8(2) . . ?
N1 C5 C4 119.8(2) . . ?
N2 C5 C4 116.4(2) . . ?
N2 C6 C7 116.8(2) . . ?
N2 C6 S1 125.32(17) . . ?
C7 C6 S1 117.88(17) . . ?
C8 C7 C12 118.8(2) . . ?
C8 C7 C6 119.0(2) . . ?
C12 C7 C6 122.2(2) . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 N3 118.8(2) . . ?
C11 C10 N3 121.6(2) . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C14 C13 C18 120.2(2) . . ?
C14 C13 N3 121.2(2) . . ?
C18 C13 N3 118.56(19) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C13 118.6(2) . . ?
C17 C18 C19 123.6(2) . . ?
C13 C18 C19 117.81(19) . . ?
C22 C19 C21 112.48(18) . . ?
C22 C19 C18 106.80(18) . . ?
C21 C19 C18 112.25(19) . . ?
C22 C19 C20 108.30(19) . . ?
C21 C19 C20 108.45(19) . . ?
C18 C19 C20 108.42(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.3(2) . . ?
C27 C22 C19 118.42(19) . . ?
C23 C22 C19 123.1(2) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 N3 121.24(19) . . ?
C22 C27 N3 118.28(19) . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.168



####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 2166938'
loop_
_audit_author_name
_audit_author_address
'xin wang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2022-04-17 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        R-Crystal
_chemical_name_common            DMAC-PSBF2-3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 B F2 N3 S'
_chemical_formula_weight         469.34

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 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.1491(18)
_cell_length_b                   13.136(4)
_cell_length_c                   48.626(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4566(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    6140
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      29.23

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9631
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25645
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_theta_min         2.970
_diffrn_reflns_theta_max         29.230
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6140
_reflns_number_gt                4272
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0550P)²+1.2656P] 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         6140
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.1264(3) 0.29393(17) 0.04087(4) 0.0458(5) Uani 1 1 d . . . . .
S1 S 0.38689(6) 0.32838(4) 0.04465(2) 0.04788(14) Uani 1 1 d . . . . .
F1 F 0.10242(17) 0.23817(11) 0.01722(3) 0.0725(4) Uani 1 1 d . . . . .
F2 F 0.05986(19) 0.24402(9) 0.06359(3) 0.0685(4) Uani 1 1 d . . . . .
N1 N 0.01740(19) 0.39727(12) 0.03826(3) 0.0395(3) Uani 1 1 d . . . . .
N2 N 0.20971(19) 0.47810(11) 0.07245(3) 0.0393(3) Uani 1 1 d . . . . .
N3 N 0.91381(19) 0.47115(12) 0.15300(3) 0.0411(3) Uani 1 1 d . . . . .
C1 C -0.1302(2) 0.40336(18) 0.02077(4) 0.0523(5) Uani 1 1 d . . . . .
H1A H -0.160402 0.346631 0.009857 0.063 Uiso 1 1 calc R U . . .
C2 C -0.2357(3) 0.4891(2) 0.01858(4) 0.0625(6) Uani 1 1 d . . . . .
H2B H -0.335715 0.492051 0.006062 0.075 Uiso 1 1 calc R U . . .
C3 C -0.1939(3) 0.57164(19) 0.03494(5) 0.0620(6) Uani 1 1 d . . . . .
H3A H -0.266354 0.631246 0.033892 0.074 Uiso 1 1 calc R U . . .
C4 C -0.0455(3) 0.56595(16) 0.05279(4) 0.0512(5) Uani 1 1 d . . . . .
H4A H -0.016550 0.621859 0.064083 0.061 Uiso 1 1 calc R U . . .
C5 C 0.0621(2) 0.47824(14) 0.05427(3) 0.0380(4) Uani 1 1 d . . . . .
C6 C 0.3552(2) 0.42065(13) 0.07014(3) 0.0346(3) Uani 1 1 d . . . . .
C7 C 0.5077(2) 0.43552(12) 0.09060(3) 0.0349(3) Uani 1 1 d . . . . .
C8 C 0.4865(2) 0.50949(15) 0.11086(4) 0.0473(4) Uani 1 1 d . . . . .
H8A H 0.380890 0.552101 0.110681 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6200(2) 0.52073(16) 0.13126(4) 0.0489(5) Uani 1 1 d . . . . .
H9A H 0.603079 0.569789 0.145117 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7779(2) 0.46007(14) 0.13134(3) 0.0389(4) Uani 1 1 d . . . . .
C11 C 0.8035(2) 0.38859(14) 0.11085(4) 0.0403(4) Uani 1 1 d . . . . .
H11A H 0.912918 0.348905 0.110504 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6676(2) 0.37544(13) 0.09078(3) 0.0381(4) Uani 1 1 d . . . . .
H12A H 0.683960 0.325381 0.077181 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0287(2) 0.55760(13) 0.15297(3) 0.0365(4) Uani 1 1 d . . . . .
C14 C 1.0253(2) 0.62358(15) 0.13040(4) 0.0459(4) Uani 1 1 d . . . . .
H14A H 0.942896 0.610513 0.115752 0.055 Uiso 1 1 calc R U . . .
C15 C 1.1405(3) 0.70723(15) 0.12930(5) 0.0550(5) Uani 1 1 d . . . . .
H15A H 1.137413 0.750560 0.113925 0.066 Uiso 1 1 calc R U . . .
C16 C 1.2600(3) 0.72739(17) 0.15066(5) 0.0621(6) Uani 1 1 d . . . . .
H16A H 1.338789 0.784631 0.150056 0.075 Uiso 1 1 calc R U . . .
C17 C 1.2635(3) 0.66310(17) 0.17300(5) 0.0575(5) Uani 1 1 d . . . . .
H17A H 1.345887 0.677818 0.187541 0.069 Uiso 1 1 calc R U . . .
C18 C 1.1499(2) 0.57685(14) 0.17499(4) 0.0408(4) Uani 1 1 d . . . . .
C19 C 1.1670(2) 0.50541(15) 0.19958(3) 0.0448(4) Uani 1 1 d . . . . .
C20 C 1.0164(2) 0.42372(15) 0.19905(3) 0.0429(4) Uani 1 1 d . . . . .
C21 C 0.9961(3) 0.35807(19) 0.22139(4) 0.0599(6) Uani 1 1 d . . . . .
H21A H 1.073270 0.367217 0.236845 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8677(3) 0.2808(2) 0.22161(5) 0.0695(7) Uani 1 1 d . . . . .
H22A H 0.857161 0.237845 0.237001 0.083 Uiso 1 1 calc R U . . .
C23 C 0.7536(3) 0.26640(19) 0.19900(5) 0.0657(6) Uani 1 1 d . . . . .
H23A H 0.665512 0.213272 0.198955 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7685(3) 0.32950(16) 0.17660(4) 0.0509(5) Uani 1 1 d . . . . .
H24A H 0.690310 0.319268 0.161315 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8986(2) 0.40864(14) 0.17629(3) 0.0392(4) Uani 1 1 d . . . . .
C26 C 1.1517(4) 0.56742(19) 0.22657(4) 0.0698(7) Uani 1 1 d . . . . .
H26A H 1.247867 0.619474 0.226872 0.105 Uiso 1 1 calc R U . . .
H26B H 1.029471 0.599310 0.227561 0.105 Uiso 1 1 calc R U . . .
H26C H 1.167996 0.522312 0.242179 0.105 Uiso 1 1 calc R U . . .
C27 C 1.3601(3) 0.45327(19) 0.19857(5) 0.0614(6) Uani 1 1 d . . . . .
H27A H 1.457567 0.504649 0.198897 0.092 Uiso 1 1 calc R U . . .
H27B H 1.373916 0.408766 0.214356 0.092 Uiso 1 1 calc R U . . .
H27C H 1.370399 0.413600 0.181811 0.092 Uiso 1 1 calc R U . . .


_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 1.370(3) . ?
B1 F1 1.374(2) . ?
B1 N1 1.570(3) . ?
B1 S1 1.925(2) . ?
S1 C6 1.7480(17) . ?
N1 C5 1.356(2) . ?
N1 C1 1.358(2) . ?
N2 C6 1.290(2) . ?
N2 C5 1.377(2) . ?
N3 C13 1.402(2) . ?
N3 C25 1.403(2) . ?
N3 C10 1.4404(19) . ?
C1 C2 1.360(3) . ?
C1 H1A 0.9400 . ?
C2 C3 1.377(3) . ?
C2 H2B 0.9400 . ?
C3 C4 1.373(3) . ?
C3 H3A 0.9400 . ?
C4 C5 1.387(3) . ?
C4 H4A 0.9400 . ?
C6 C7 1.489(2) . ?
C7 C12 1.389(2) . ?
C7 C8 1.392(2) . ?
C8 C9 1.384(2) . ?
C8 H8A 0.9400 . ?
C9 C10 1.382(2) . ?
C9 H9A 0.9400 . ?
C10 C11 1.381(2) . ?
C11 C12 1.388(2) . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C13 C14 1.399(2) . ?
C13 C18 1.400(2) . ?
C14 C15 1.374(3) . ?
C14 H14A 0.9400 . ?
C15 C16 1.370(3) . ?
C15 H15A 0.9400 . ?
C16 C17 1.376(3) . ?
C16 H16A 0.9400 . ?
C17 C18 1.397(3) . ?
C17 H17A 0.9400 . ?
C18 C19 1.525(3) . ?
C19 C20 1.521(3) . ?
C19 C27 1.542(3) . ?
C19 C26 1.548(3) . ?
C20 C21 1.395(3) . ?
C20 C25 1.404(2) . ?
C21 C22 1.369(3) . ?
C21 H21A 0.9400 . ?
C22 C23 1.382(3) . ?
C22 H22A 0.9400 . ?
C23 C24 1.373(3) . ?
C23 H23A 0.9400 . ?
C24 C25 1.395(3) . ?
C24 H24A 0.9400 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 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 112.11(17) . . ?
F2 B1 N1 107.85(16) . . ?
F1 B1 N1 109.35(16) . . ?
F2 B1 S1 111.79(14) . . ?
F1 B1 S1 109.02(14) . . ?
N1 B1 S1 106.53(13) . . ?
C6 S1 B1 96.05(8) . . ?
C5 N1 C1 119.76(16) . . ?
C5 N1 B1 120.98(14) . . ?
C1 N1 B1 119.16(16) . . ?
C6 N2 C5 124.24(15) . . ?
C13 N3 C25 121.33(13) . . ?
C13 N3 C10 118.47(14) . . ?
C25 N3 C10 118.62(14) . . ?
N1 C1 C2 121.9(2) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 119.13(18) . . ?
C1 C2 H2B 120.4 . . ?
C3 C2 H2B 120.4 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 N2 123.24(15) . . ?
N1 C5 C4 119.41(16) . . ?
N2 C5 C4 117.34(16) . . ?
N2 C6 C7 117.08(14) . . ?
N2 C6 S1 124.88(12) . . ?
C7 C6 S1 118.03(12) . . ?
C12 C7 C8 118.77(15) . . ?
C12 C7 C6 122.17(15) . . ?
C8 C7 C6 119.01(14) . . ?
C9 C8 C7 120.45(16) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.22(17) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.91(15) . . ?
C11 C10 N3 120.42(15) . . ?
C9 C10 N3 119.66(15) . . ?
C10 C11 C12 119.92(15) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.67(16) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
C14 C13 C18 119.92(16) . . ?
C14 C13 N3 119.50(14) . . ?
C18 C13 N3 120.56(15) . . ?
C15 C14 C13 121.01(17) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 119.42(19) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 122.76(18) . . ?
C16 C17 H17A 118.6 . . ?
C18 C17 H17A 118.6 . . ?
C17 C18 C13 116.97(18) . . ?
C17 C18 C19 120.41(16) . . ?
C13 C18 C19 122.56(16) . . ?
C20 C19 C18 111.34(14) . . ?
C20 C19 C27 108.68(16) . . ?
C18 C19 C27 108.67(16) . . ?
C20 C19 C26 109.59(16) . . ?
C18 C19 C26 109.59(17) . . ?
C27 C19 C26 108.93(16) . . ?
C21 C20 C25 117.66(19) . . ?
C21 C20 C19 119.78(17) . . ?
C25 C20 C19 122.51(16) . . ?
C22 C21 C20 122.3(2) . . ?
C22 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
C21 C22 C23 119.4(2) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.69(19) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 N3 119.76(15) . . ?
C24 C25 C20 119.75(17) . . ?
N3 C25 C20 120.48(16) . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.042



