# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2213642'
loop_
_audit_author_name
_audit_author_address
'Lianke Wang'
;Anhui University
China
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H27 B F2 N2 S2'
_chemical_formula_sum            'C31 H27 B F2 N2 S2'
_chemical_formula_weight         540.47
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   28.180(7)
_cell_length_b                   9.279(2)
_cell_length_c                   23.837(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6233(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3592
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.140
_cell_measurement_theta_min      2.238
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1225 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.8860.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.445
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2847
_reflns_number_total             6923
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.026
_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)+(0.1184P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2A-C31A \\sim S2B-C31B
 with sigma of 0.02
 S2A-C30 \\sim S2B-C30
 with sigma of 0.02
3. Rigid bond restraints
 C13, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C30 \\sim S2B \\sim C31B \\sim S2A \\sim C31A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C30, S2A, C31A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C30, S2B, C31B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(S2A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(S2B)=Sof(C31B)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
7.a Riding coordinates:
 C31A(H31D,H31E,H31F)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C21(H21), C22(H22), C25(H25), C28(H28), C29(H29)
7.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C31B(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
S1 S 0.72392(5) 0.50223(16) 0.39680(6) 0.1124(5) Uani 1 1 d . . . . .
F1 F 0.63530(8) 0.5470(3) 0.50702(9) 0.0948(8) Uani 1 1 d . . . . .
F2 F 0.62103(7) 0.3418(2) 0.55572(10) 0.0955(8) Uani 1 1 d . . . . .
N1 N 0.70156(8) 0.4114(3) 0.54275(11) 0.0519(7) Uani 1 1 d . . . . .
N2 N 0.64822(8) 0.5520(3) 0.60608(11) 0.0510(7) Uani 1 1 d . . . . .
C1 C 0.84383(16) 0.6173(6) 0.7414(2) 0.1021(16) Uani 1 1 d . . . . .
H1 H 0.8681 0.6410 0.7663 0.123 Uiso 1 1 calc R U . . .
C2 C 0.84651(13) 0.6608(5) 0.6862(2) 0.0932(14) Uani 1 1 d . . . . .
H2 H 0.8723 0.7149 0.6739 0.112 Uiso 1 1 calc R U . . .
C3 C 0.81066(12) 0.6237(4) 0.64882(16) 0.0676(10) Uani 1 1 d . . . . .
H3 H 0.8129 0.6508 0.6113 0.081 Uiso 1 1 calc R U . . .
C4 C 0.77164(11) 0.5463(4) 0.66742(15) 0.0584(9) Uani 1 1 d . . . . .
C5 C 0.76970(13) 0.5054(5) 0.72347(16) 0.0772(11) Uani 1 1 d . . . . .
H5 H 0.7436 0.4540 0.7366 0.093 Uiso 1 1 calc R U . . .
C6 C 0.80592(17) 0.5402(6) 0.75961(19) 0.0993(15) Uani 1 1 d . . . . .
H6 H 0.8044 0.5106 0.7968 0.119 Uiso 1 1 calc R U . . .
C7 C 0.73167(10) 0.5147(3) 0.62892(14) 0.0498(8) Uani 1 1 d . . . . .
C8 C 0.73856(10) 0.4355(3) 0.58059(14) 0.0515(8) Uani 1 1 d . . . . .
C9 C 0.77880(11) 0.3619(4) 0.56011(15) 0.0588(9) Uani 1 1 d . . . . .
H9 H 0.8086 0.3597 0.5767 0.071 Uiso 1 1 calc R U . . .
C10 C 0.76593(12) 0.2936(4) 0.51094(16) 0.0659(10) Uani 1 1 d . . . . .
H10 H 0.7854 0.2369 0.4885 0.079 Uiso 1 1 calc R U . . .
C11 C 0.71845(11) 0.3253(4) 0.50138(15) 0.0580(9) Uani 1 1 d . . . . .
C12 C 0.68824(12) 0.2734(5) 0.45403(17) 0.0693(10) Uani 1 1 d . . . . .
C13 C 0.66361(13) 0.1369(5) 0.4610(2) 0.0928(14) Uani 1 1 d . U . . .
H13 H 0.6657 0.0845 0.4942 0.111 Uiso 1 1 calc R U . . .
C14 C 0.63676(15) 0.0882(6) 0.4158(3) 0.1014(16) Uani 1 1 d . U . . .
C15 C 0.6118(2) -0.0562(6) 0.4229(3) 0.148(2) Uani 1 1 d . . . . .
H15A H 0.6179 -0.1156 0.3907 0.222 Uiso 1 1 calc R U . . .
H15B H 0.5783 -0.0408 0.4264 0.222 Uiso 1 1 calc R U . . .
H15C H 0.6235 -0.1033 0.4560 0.222 Uiso 1 1 calc R U . . .
C16 C 0.63360(17) 0.1706(8) 0.3673(3) 0.1061(17) Uani 1 1 d . . . . .
H16 H 0.6139 0.1395 0.3384 0.127 Uiso 1 1 calc R U . . .
C17 C 0.6584(2) 0.2960(7) 0.3606(2) 0.1159(18) Uani 1 1 d . . . . .
H17 H 0.6563 0.3464 0.3270 0.139 Uiso 1 1 calc R U . . .
C18 C 0.68714(15) 0.3494(5) 0.4046(2) 0.0869(13) Uani 1 1 d . . . . .
C19 C 0.6881(3) 0.6211(8) 0.3553(3) 0.177(3) Uani 1 1 d . . . . .
H19A H 0.6784 0.5727 0.3216 0.266 Uiso 1 1 calc R U . . .
H19B H 0.7062 0.7053 0.3458 0.266 Uiso 1 1 calc R U . . .
H19C H 0.6606 0.6491 0.3764 0.266 Uiso 1 1 calc R U . . .
C20 C 0.68709(11) 0.5716(4) 0.64170(14) 0.0525(8) Uani 1 1 d . . . . .
C21 C 0.67382(12) 0.6667(4) 0.68488(15) 0.0662(10) Uani 1 1 d . . . . .
H21 H 0.6929 0.6983 0.7142 0.079 Uiso 1 1 calc R U . . .
C22 C 0.62733(12) 0.7038(4) 0.67547(16) 0.0746(11) Uani 1 1 d . . . . .
H22 H 0.6091 0.7654 0.6975 0.090 Uiso 1 1 calc R U . . .
C23 C 0.61223(11) 0.6327(4) 0.62695(15) 0.0609(9) Uani 1 1 d . . . . .
C24 C 0.56352(11) 0.6409(4) 0.60194(14) 0.0579(9) Uani 1 1 d . . . . .
C25 C 0.53633(11) 0.5176(4) 0.59651(14) 0.0624(9) Uani 1 1 d . . . . .
H25 H 0.5496 0.4289 0.6057 0.075 Uiso 1 1 calc R U . . .
C26 C 0.48907(12) 0.5232(4) 0.57742(15) 0.0654(10) Uani 1 1 d . . . . .
C27 C 0.45973(13) 0.3881(5) 0.57294(19) 0.0892(13) Uani 1 1 d . . . . .
H27A H 0.4725 0.3275 0.5440 0.134 Uiso 1 1 calc R U . . .
H27B H 0.4276 0.4131 0.5639 0.134 Uiso 1 1 calc R U . . .
H27C H 0.4604 0.3376 0.6081 0.134 Uiso 1 1 calc R U . . .
C28 C 0.47111(12) 0.6562(5) 0.56460(17) 0.0749(11) Uani 1 1 d . . . . .
H28 H 0.4399 0.6633 0.5523 0.090 Uiso 1 1 calc R U . . .
C29 C 0.49755(13) 0.7787(4) 0.56930(18) 0.0839(12) Uani 1 1 d . . . . .
H29 H 0.4840 0.8668 0.5600 0.101 Uiso 1 1 calc R U . . .
C30 C 0.54439(12) 0.7746(4) 0.58768(17) 0.0706(10) Uani 1 1 d D U . . .
B1 B 0.64971(13) 0.4617(5) 0.55112(18) 0.0579(11) Uani 1 1 d . . . . .
S2B S 0.58113(6) 0.92906(18) 0.5964(2) 0.0940(11) Uani 0.869(11) 1 d D U P A 1
C31B C 0.5467(3) 1.0735(6) 0.5748(5) 0.129(3) Uani 0.869(11) 1 d D U P A 1
H31A H 0.5371 1.0594 0.5365 0.193 Uiso 0.869(11) 1 calc R U P A 1
H31B H 0.5647 1.1609 0.5777 0.193 Uiso 0.869(11) 1 calc R U P A 1
H31C H 0.5190 1.0803 0.5982 0.193 Uiso 0.869(11) 1 calc R U P A 1
S2A S 0.5776(5) 0.9284(14) 0.5631(13) 0.097(3) Uani 0.131(11) 1 d D U P A 2
C31A C 0.5312(14) 1.056(4) 0.568(3) 0.107(5) Uani 0.131(11) 1 d D U P A 2
H31D H 0.5077 1.0347 0.5396 0.160 Uiso 0.131(11) 1 d R U P A 2
H31E H 0.5437 1.1505 0.5614 0.160 Uiso 0.131(11) 1 d R U P A 2
H31F H 0.5170 1.0509 0.6041 0.160 Uiso 0.131(11) 1 d R U P A 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
S1 C18 1.766(5) . ?
S1 C19 1.792(6) . ?
F1 B1 1.377(5) . ?
F2 B1 1.379(4) . ?
N1 C8 1.397(4) . ?
N1 C11 1.355(4) . ?
N1 B1 1.547(5) . ?
N2 C20 1.398(4) . ?
N2 C23 1.355(4) . ?
N2 B1 1.556(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(6) . ?
C1 C6 1.357(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 C5 1.390(5) . ?
C4 C7 1.482(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(4) . ?
C7 C20 1.396(4) . ?
C8 C9 1.411(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(4) . ?
C11 C12 1.493(5) . ?
C12 C13 1.454(6) . ?
C12 C18 1.374(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(6) . ?
C14 C15 1.523(7) . ?
C14 C16 1.388(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.366(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.414(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.406(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.398(5) . ?
C23 C24 1.498(4) . ?
C24 C25 1.383(5) . ?
C24 C30 1.394(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.408(5) . ?
C26 C27 1.505(5) . ?
C26 C28 1.368(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.363(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(5) . ?
C30 S2B 1.781(4) . ?
C30 S2A 1.804(12) . ?
S2B C31B 1.734(6) . ?
C31B H31A 0.9600 . ?
C31B H31B 0.9600 . ?
C31B H31C 0.9600 . ?
S2A C31A 1.763(19) . ?
C31A H31D 0.9601 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9603 . ?

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
C18 S1 C19 102.8(3) . . ?
C8 N1 B1 125.0(3) . . ?
C11 N1 C8 107.6(3) . . ?
C11 N1 B1 127.1(3) . . ?
C20 N2 B1 124.1(3) . . ?
C23 N2 C20 107.0(3) . . ?
C23 N2 B1 128.8(3) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.1(4) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C7 120.5(3) . . ?
C5 C4 C7 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.6(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C4 121.0(3) . . ?
C8 C7 C20 120.7(3) . . ?
C20 C7 C4 118.3(3) . . ?
N1 C8 C9 107.4(3) . . ?
C7 C8 N1 121.3(3) . . ?
C7 C8 C9 131.3(3) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 C8 107.8(3) . . ?
C10 C9 H9 126.1 . . ?
C9 C10 H10 126.4 . . ?
C9 C10 C11 107.1(3) . . ?
C11 C10 H10 126.4 . . ?
N1 C11 C10 110.1(3) . . ?
N1 C11 C12 122.7(3) . . ?
C10 C11 C12 127.2(3) . . ?
C13 C12 C11 117.8(4) . . ?
C18 C12 C11 119.7(4) . . ?
C18 C12 C13 122.3(4) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 C12 117.0(5) . . ?
C14 C13 H13 121.5 . . ?
C13 C14 C15 116.8(6) . . ?
C16 C14 C13 120.0(5) . . ?
C16 C14 C15 123.2(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16 118.9 . . ?
C17 C16 C14 122.2(5) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C12 C18 S1 119.2(3) . . ?
C12 C18 C17 117.9(5) . . ?
C17 C18 S1 122.7(4) . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 108.5(3) . . ?
C7 C20 N2 121.6(3) . . ?
C7 C20 C21 129.5(3) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 C20 107.0(3) . . ?
C22 C21 H21 126.5 . . ?
C21 C22 H22 126.1 . . ?
C21 C22 C23 107.9(3) . . ?
C23 C22 H22 126.1 . . ?
N2 C23 C22 109.7(3) . . ?
N2 C23 C24 124.6(3) . . ?
C22 C23 C24 125.7(3) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 C30 119.9(3) . . ?
C30 C24 C23 119.8(3) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C27 120.8(4) . . ?
C28 C26 C25 117.1(3) . . ?
C28 C26 C27 122.1(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 119.0 . . ?
C29 C28 C26 122.1(3) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C24 C30 S2B 117.6(3) . . ?
C24 C30 S2A 125.6(5) . . ?
C29 C30 C24 117.9(3) . . ?
C29 C30 S2B 124.5(3) . . ?
C29 C30 S2A 111.6(8) . . ?
F1 B1 F2 110.6(3) . . ?
F1 B1 N1 110.7(3) . . ?
F1 B1 N2 109.0(3) . . ?
F2 B1 N1 108.7(3) . . ?
F2 B1 N2 110.6(3) . . ?
N1 B1 N2 107.3(3) . . ?
C31B S2B C30 105.2(2) . . ?
S2B C31B H31A 109.5 . . ?
S2B C31B H31B 109.5 . . ?
S2B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C31A S2A C30 97(2) . . ?
S2A C31A H31D 109.5 . . ?
S2A C31A H31E 109.5 . . ?
S2A C31A H31F 109.4 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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
N1 C8 C9 C10 -0.5(4) . . . . ?
N1 C11 C12 C13 -90.8(4) . . . . ?
N1 C11 C12 C18 93.6(4) . . . . ?
N2 C20 C21 C22 0.1(4) . . . . ?
N2 C23 C24 C25 59.5(5) . . . . ?
N2 C23 C24 C30 -124.9(4) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C3 C4 C7 175.8(3) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C3 C4 C7 C8 60.4(4) . . . . ?
C3 C4 C7 C20 -117.2(4) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
C4 C7 C8 N1 -176.8(3) . . . . ?
C4 C7 C8 C9 6.0(5) . . . . ?
C4 C7 C20 N2 177.0(3) . . . . ?
C4 C7 C20 C21 5.2(5) . . . . ?
C5 C4 C7 C8 -122.8(4) . . . . ?
C5 C4 C7 C20 59.6(4) . . . . ?
C6 C1 C2 C3 -0.9(7) . . . . ?
C7 C4 C5 C6 -177.3(4) . . . . ?
C7 C8 C9 C10 176.9(3) . . . . ?
C7 C20 C21 C22 172.8(3) . . . . ?
C8 N1 C11 C10 -0.6(4) . . . . ?
C8 N1 C11 C12 178.3(3) . . . . ?
C8 N1 B1 F1 123.1(3) . . . . ?
C8 N1 B1 F2 -115.3(3) . . . . ?
C8 N1 B1 N2 4.3(4) . . . . ?
C8 C7 C20 N2 -0.7(5) . . . . ?
C8 C7 C20 C21 -172.5(3) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 N1 0.3(4) . . . . ?
C9 C10 C11 C12 -178.6(4) . . . . ?
C10 C11 C12 C13 87.9(5) . . . . ?
C10 C11 C12 C18 -87.6(5) . . . . ?
C11 N1 C8 C7 -177.1(3) . . . . ?
C11 N1 C8 C9 0.7(3) . . . . ?
C11 N1 B1 F1 -64.0(4) . . . . ?
C11 N1 B1 F2 57.6(5) . . . . ?
C11 N1 B1 N2 177.2(3) . . . . ?
C11 C12 C13 C14 -178.1(3) . . . . ?
C11 C12 C18 S1 3.2(5) . . . . ?
C11 C12 C18 C17 179.5(4) . . . . ?
C12 C13 C14 C15 178.9(4) . . . . ?
C12 C13 C14 C16 -1.4(6) . . . . ?
C13 C12 C18 S1 -172.1(3) . . . . ?
C13 C12 C18 C17 4.2(6) . . . . ?
C13 C14 C16 C17 4.0(7) . . . . ?
C14 C16 C17 C18 -2.5(8) . . . . ?
C15 C14 C16 C17 -176.3(5) . . . . ?
C16 C17 C18 S1 174.6(4) . . . . ?
C16 C17 C18 C12 -1.6(7) . . . . ?
C18 C12 C13 C14 -2.7(5) . . . . ?
C19 S1 C18 C12 -144.6(4) . . . . ?
C19 S1 C18 C17 39.3(5) . . . . ?
C20 N2 C23 C22 0.0(4) . . . . ?
C20 N2 C23 C24 -178.9(3) . . . . ?
C20 N2 B1 F1 -124.0(3) . . . . ?
C20 N2 B1 F2 114.3(3) . . . . ?
C20 N2 B1 N1 -4.1(4) . . . . ?
C20 C7 C8 N1 0.8(5) . . . . ?
C20 C7 C8 C9 -176.4(3) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 N2 0.1(4) . . . . ?
C21 C22 C23 C24 179.0(3) . . . . ?
C22 C23 C24 C25 -119.3(4) . . . . ?
C22 C23 C24 C30 56.3(5) . . . . ?
C23 N2 C20 C7 -173.4(3) . . . . ?
C23 N2 C20 C21 -0.1(4) . . . . ?
C23 N2 B1 F1 51.2(4) . . . . ?
C23 N2 B1 F2 -70.6(5) . . . . ?
C23 N2 B1 N1 171.1(3) . . . . ?
C23 C24 C25 C26 174.8(3) . . . . ?
C23 C24 C30 C29 -174.4(3) . . . . ?
C23 C24 C30 S2B 3.7(5) . . . . ?
C23 C24 C30 S2A 32.6(13) . . . . ?
C24 C25 C26 C27 -178.7(3) . . . . ?
C24 C25 C26 C28 -0.2(5) . . . . ?
C24 C30 S2B C31B 179.8(5) . . . . ?
C24 C30 S2A C31A -170(2) . . . . ?
C25 C24 C30 C29 1.3(5) . . . . ?
C25 C24 C30 S2B 179.4(3) . . . . ?
C25 C24 C30 S2A -151.7(13) . . . . ?
C25 C26 C28 C29 0.7(6) . . . . ?
C26 C28 C29 C30 -0.2(6) . . . . ?
C27 C26 C28 C29 179.2(4) . . . . ?
C28 C29 C30 C24 -0.8(6) . . . . ?
C28 C29 C30 S2B -178.7(4) . . . . ?
C28 C29 C30 S2A 155.9(10) . . . . ?
C29 C30 S2B C31B -2.3(7) . . . . ?
C29 C30 S2A C31A 36(3) . . . . ?
C30 C24 C25 C26 -0.8(5) . . . . ?
B1 N1 C8 C7 -3.0(5) . . . . ?
B1 N1 C8 C9 174.8(3) . . . . ?
B1 N1 C11 C10 -174.5(3) . . . . ?
B1 N1 C11 C12 4.4(5) . . . . ?
B1 N2 C20 C7 2.7(5) . . . . ?
B1 N2 C20 C21 176.0(3) . . . . ?
B1 N2 C23 C22 -175.8(3) . . . . ?
B1 N2 C23 C24 5.2(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 272 electrons were 
found in a volume of 1124Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.3[CH3CH2OH] per Asymmetric Unit 
which account for 270 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.491 0.250 280.8 68.3 '2.6 CH3CH2OH'
2 0.000 -0.884 0.750 280.8 68.3 '2.6 CH3CH2OH'
3 0.500 -0.165 0.750 280.8 68.3 '2.6 CH3CH2OH'
4 0.500 -0.325 0.250 280.8 68.3 '2.6 CH3CH2OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
