# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_211028SUNQ2_0m
_database_code_depnum_ccdc_archive 'CCDC 2241357'
loop_
_audit_author_name
_audit_author_address
'Yang Ruixue'
;Jiangxi Normal University of Science and Technology
China
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         '4(C13 H12 B F2 N O3)'
_chemical_formula_sum            'C52 H48 B4 F8 N4 O12'
_chemical_formula_weight         1068.891
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.999(2)
_cell_length_b                   7.0595(12)
_cell_length_c                   15.590(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.040(3)
_cell_angle_gamma                90
_cell_volume                     1291.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1668
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.288
_cell_measurement_theta_min      2.671
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1231 before and 0.0392 after correction.
The Ratio of minimum to maximum transmission is 0.9003.
The λ/2 correction factor is 0.00150.
;
_diffrn_measurement_device_type  'CCD area detector'
_exptl_crystal_description       BLOCK
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             529.495
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.9936
_diffrn_reflns_Laue_measured_fraction_max 0.9425
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7832
_diffrn_reflns_point_group_measured_fraction_full 0.9936
_diffrn_reflns_point_group_measured_fraction_max 0.9425
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.34
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9936
_diffrn_measured_fraction_theta_max 0.9425
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3293
_reflns_number_total             5622
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.3705
_refine_diff_density_min         -0.4968
_refine_diff_density_rms         0.1062
_refine_ls_d_res_high            0.7690
_refine_ls_d_res_low             15.2474
_refine_ls_goodness_of_fit_ref   1.0717
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.0717
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1668
_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.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C22(H22), C25(H25), C23(H23), C24(H24), C5(H5), C3(H3),
 C9(H9), C12(H12), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C14(H14a,H14b,H14c), C7(H7a,H7b,H7c), C1(H1a,H1b,H1c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
O5 O 0.83672(13) 0.2083(3) -0.14660(11) 0.0507(5) Uani 1.000000 .
O6 O 1.05445(13) 0.2546(2) -0.04709(10) 0.0444(4) Uani 1.000000 .
N2 N 1.06816(16) 0.2948(3) 0.09517(12) 0.0387(5) Uani 1.000000 .
F4 F 0.76938(14) 0.3160(3) -0.28771(11) 0.0725(5) Uani 1.000000 .
O4 O 0.64013(15) 0.1511(3) -0.22538(12) 0.0640(6) Uani 1.000000 .
F3 F 0.79436(15) 0.0026(3) -0.26385(12) 0.0774(5) Uani 1.000000 .
C19 C 0.99597(19) 0.2547(3) 0.01859(15) 0.0385(5) Uani 1.000000 .
C16 C 0.6885(2) 0.1422(3) -0.07292(16) 0.0423(6) Uani 1.000000 .
H16 H 0.6655(2) 0.1225(3) -0.02025(16) 0.0508(7) Uiso 1.000000 R
C17 C 0.8038(2) 0.1886(3) -0.07151(16) 0.0384(5) Uani 1.000000 .
C21 C 1.1775(2) 0.3164(3) 0.07953(15) 0.0388(5) Uani 1.000000 .
C18 C 0.8810(2) 0.2176(3) 0.00726(16) 0.0424(6) Uani 1.000000 .
H18 H 0.8519(2) 0.2113(3) 0.05797(16) 0.0508(7) Uiso 1.000000 R
C26 C 1.1681(2) 0.2918(3) -0.00881(16) 0.0406(6) Uani 1.000000 .
C15 C 0.6119(2) 0.1260(4) -0.14879(17) 0.0454(6) Uani 1.000000 .
C22 C 1.2814(2) 0.3562(3) 0.13380(17) 0.0463(6) Uani 1.000000 .
H22 H 1.2887(2) 0.3721(3) 0.19394(17) 0.0555(7) Uiso 1.000000 R
C20 C 1.0351(2) 0.3225(4) 0.17945(17) 0.0582(7) Uani 1.000000 .
H20a H 0.9693(10) 0.403(2) 0.1715(3) 0.0872(11) Uiso 1.000000 GR
H20b H 1.0174(16) 0.2022(5) 0.2021(6) 0.0872(11) Uiso 1.000000 GR
H20c H 1.0969(6) 0.380(3) 0.2201(4) 0.0872(11) Uiso 1.000000 GR
C25 C 1.2583(2) 0.3068(4) -0.04970(18) 0.0528(7) Uani 1.000000 .
H25 H 1.2503(2) 0.2906(4) -0.10988(18) 0.0633(8) Uiso 1.000000 R
C23 C 1.3737(2) 0.3712(4) 0.09410(19) 0.0545(7) Uani 1.000000 .
H23 H 1.4451(2) 0.3976(4) 0.12840(19) 0.0654(8) Uiso 1.000000 R
C24 C 1.3626(2) 0.3478(4) 0.0048(2) 0.0580(7) Uani 1.000000 .
H24 H 1.4267(2) 0.3598(4) -0.0195(2) 0.0696(9) Uiso 1.000000 R
C14 C 0.4890(2) 0.0843(5) -0.1552(2) 0.0646(8) Uani 1.000000 .
H14a H 0.4445(2) 0.1925(11) -0.1788(13) 0.0969(12) Uiso 1.000000 GR
H14b H 0.4674(5) -0.0226(18) -0.1931(11) 0.0969(12) Uiso 1.000000 GR
H14c H 0.4757(4) 0.056(3) -0.0979(3) 0.0969(12) Uiso 1.000000 GR
B2 B 0.7600(3) 0.1690(5) -0.2316(2) 0.0501(8) Uani 1.000000 .
O2 O 1.16333(13) 0.7084(3) -0.35347(11) 0.0509(5) Uani 1.000000 .
O3 O 0.94555(13) 0.7546(2) -0.45281(10) 0.0439(4) Uani 1.000000 .
N1 N 0.93171(16) 0.7951(3) -0.59528(12) 0.0396(5) Uani 1.000000 .
F1 F 1.23057(14) 0.8161(3) -0.21230(10) 0.0718(5) Uani 1.000000 .
O1 O 1.35998(15) 0.6514(3) -0.27451(12) 0.0634(6) Uani 1.000000 .
F2 F 1.20577(15) 0.5026(3) -0.23604(12) 0.0772(6) Uani 1.000000 .
C8 C 0.82244(19) 0.8163(3) -0.57974(15) 0.0377(5) Uani 1.000000 .
C6 C 1.00429(19) 0.7553(3) -0.51857(15) 0.0385(5) Uani 1.000000 .
C5 C 1.1191(2) 0.7174(3) -0.50748(16) 0.0426(6) Uani 1.000000 .
H5 H 1.1482(2) 0.7106(3) -0.55822(16) 0.0511(7) Uiso 1.000000 R
C4 C 1.1962(2) 0.6883(3) -0.42856(16) 0.0385(5) Uani 1.000000 .
C3 C 1.3110(2) 0.6423(3) -0.42730(16) 0.0422(6) Uani 1.000000 .
H3 H 1.3339(2) 0.6233(3) -0.48008(16) 0.0506(7) Uiso 1.000000 R
C2 C 1.3882(2) 0.6253(4) -0.35143(17) 0.0457(6) Uani 1.000000 .
C9 C 0.7189(2) 0.8565(3) -0.63381(17) 0.0458(6) Uani 1.000000 .
H9 H 0.7116(2) 0.8735(3) -0.69389(17) 0.0550(7) Uiso 1.000000 R
C13 C 0.8316(2) 0.7916(3) -0.49116(16) 0.0404(6) Uani 1.000000 .
C12 C 0.7418(2) 0.8064(4) -0.45030(18) 0.0529(7) Uani 1.000000 .
H12 H 0.7499(2) 0.7899(4) -0.39013(18) 0.0634(8) Uiso 1.000000 R
C10 C 0.6264(2) 0.8704(4) -0.5941(2) 0.0542(7) Uani 1.000000 .
H10 H 0.5548(2) 0.8957(4) -0.6285(2) 0.0651(8) Uiso 1.000000 R
C7 C 0.9649(2) 0.8225(4) -0.67942(17) 0.0568(7) Uani 1.000000 .
H7a H 0.9800(16) 0.7017(5) -0.7029(6) 0.0851(11) Uiso 1.000000 GR
H7b H 0.9042(7) 0.884(2) -0.7195(4) 0.0851(11) Uiso 1.000000 GR
H7c H 1.0322(9) 0.899(2) -0.6711(3) 0.0851(11) Uiso 1.000000 GR
C11 C 0.6374(2) 0.8477(4) -0.5048(2) 0.0577(7) Uani 1.000000 .
H11 H 0.5733(2) 0.8604(4) -0.4805(2) 0.0693(9) Uiso 1.000000 R
C1 C 1.5110(2) 0.5844(4) -0.3447(2) 0.0636(8) Uani 1.000000 .
H1a H 1.5553(2) 0.6925(11) -0.3207(12) 0.0954(12) Uiso 1.000000 GR
H1b H 1.5325(4) 0.4770(18) -0.3071(10) 0.0954(12) Uiso 1.000000 GR
H1c H 1.5247(4) 0.557(3) -0.4019(3) 0.0954(12) Uiso 1.000000 GR
B1 B 1.2403(3) 0.6682(5) -0.2683(2) 0.0505(8) Uani 1.000000 .


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
O5 C17 1.318(3) . ?
O5 B2 1.474(3) . ?
O6 C19 1.357(3) . ?
O6 C26 1.394(3) . ?
N2 C19 1.351(3) . ?
N2 C21 1.391(3) . ?
N2 C20 1.463(3) . ?
F4 B2 1.377(4) . ?
O4 C15 1.319(3) . ?
O4 B2 1.467(4) . ?
F3 B2 1.375(4) . ?
C19 C18 1.378(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.418(3) . ?
C16 C15 1.343(3) . ?
C17 C18 1.391(3) . ?
C21 C26 1.369(3) . ?
C21 C22 1.382(3) . ?
C18 H18 0.9300 . ?
C26 C25 1.370(3) . ?
C15 C14 1.486(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.389(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9300 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
O2 C4 1.319(3) . ?
O2 B1 1.479(3) . ?
O3 C6 1.360(3) . ?
O3 C13 1.398(3) . ?
N1 C8 1.390(3) . ?
N1 C6 1.354(3) . ?
N1 C7 1.461(3) . ?
F1 B1 1.381(4) . ?
O1 C2 1.325(3) . ?
O1 B1 1.464(4) . ?
F2 B1 1.370(3) . ?
C8 C9 1.378(3) . ?
C8 C13 1.373(3) . ?
C6 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.392(3) . ?
C4 C3 1.411(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.347(3) . ?
C2 C1 1.484(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(4) . ?
C13 C12 1.365(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(4) . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
C11 H11 0.9300 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?

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
B2 O5 C17 122.13(19) . . ?
C26 O6 C19 106.87(17) . . ?
C21 N2 C19 108.80(19) . . ?
C20 N2 C19 125.3(2) . . ?
C20 N2 C21 125.78(19) . . ?
B2 O4 C15 120.8(2) . . ?
N2 C19 O6 109.27(19) . . ?
C18 C19 O6 124.4(2) . . ?
C18 C19 N2 126.4(2) . . ?
C17 C16 H16 119.33(14) . . ?
C15 C16 H16 119.33(15) . . ?
C15 C16 C17 121.3(2) . . ?
C16 C17 O5 118.8(2) . . ?
C18 C17 O5 120.1(2) . . ?
C18 C17 C16 121.1(2) . . ?
C26 C21 N2 106.23(19) . . ?
C22 C21 N2 132.7(2) . . ?
C22 C21 C26 121.1(2) . . ?
C17 C18 C19 127.3(2) . . ?
H18 C18 C19 116.37(14) . . ?
H18 C18 C17 116.37(14) . . ?
C21 C26 O6 108.8(2) . . ?
C25 C26 O6 127.8(2) . . ?
C25 C26 C21 123.4(2) . . ?
C16 C15 O4 121.8(2) . . ?
C14 C15 O4 113.8(2) . . ?
C14 C15 C16 124.3(2) . . ?
H22 C22 C21 121.73(15) . . ?
C23 C22 C21 116.5(2) . . ?
C23 C22 H22 121.73(15) . . ?
H20a C20 N2 109.5 . . ?
H20b C20 N2 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 N2 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H25 C25 C26 122.28(15) . . ?
C24 C25 C26 115.4(2) . . ?
C24 C25 H25 122.28(16) . . ?
H23 C23 C22 119.16(15) . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 119.16(16) . . ?
C23 C24 C25 121.8(3) . . ?
H24 C24 C25 119.08(16) . . ?
H24 C24 C23 119.08(16) . . ?
H14a C14 C15 109.5 . . ?
H14b C14 C15 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C15 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
F4 B2 O5 108.1(2) . . ?
O4 B2 O5 113.2(2) . . ?
O4 B2 F4 108.6(2) . . ?
F3 B2 O5 108.1(2) . . ?
F3 B2 F4 109.9(2) . . ?
F3 B2 O4 108.9(2) . . ?
B1 O2 C4 122.0(2) . . ?
C13 O3 C6 106.94(17) . . ?
C6 N1 C8 108.94(19) . . ?
C7 N1 C8 125.85(19) . . ?
C7 N1 C6 125.1(2) . . ?
B1 O1 C2 120.7(2) . . ?
C9 C8 N1 132.7(2) . . ?
C13 C8 N1 106.32(19) . . ?
C13 C8 C9 120.9(2) . . ?
N1 C6 O3 109.13(19) . . ?
C5 C6 O3 124.5(2) . . ?
C5 C6 N1 126.4(2) . . ?
H5 C5 C6 116.48(14) . . ?
C4 C5 C6 127.0(2) . . ?
C4 C5 H5 116.48(14) . . ?
C5 C4 O2 120.1(2) . . ?
C3 C4 O2 119.0(2) . . ?
C3 C4 C5 120.9(2) . . ?
H3 C3 C4 119.23(14) . . ?
C2 C3 C4 121.5(2) . . ?
C2 C3 H3 119.23(15) . . ?
C3 C2 O1 121.6(2) . . ?
C1 C2 O1 113.6(2) . . ?
C1 C2 C3 124.8(3) . . ?
H9 C9 C8 121.74(15) . . ?
C10 C9 C8 116.5(2) . . ?
C10 C9 H9 121.74(16) . . ?
C8 C13 O3 108.6(2) . . ?
C12 C13 O3 127.7(2) . . ?
C12 C13 C8 123.6(2) . . ?
H12 C12 C13 122.31(16) . . ?
C11 C12 C13 115.4(2) . . ?
C11 C12 H12 122.31(16) . . ?
H10 C10 C9 119.12(16) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.12(16) . . ?
H7a C7 N1 109.5 . . ?
H7b C7 N1 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 N1 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
C10 C11 C12 121.8(3) . . ?
H11 C11 C12 119.12(16) . . ?
H11 C11 C10 119.12(16) . . ?
H1a C1 C2 109.5 . . ?
H1b C1 C2 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
F1 B1 O2 107.7(2) . . ?
O1 B1 O2 113.2(2) . . ?
O1 B1 F1 108.5(2) . . ?
F2 B1 O2 108.3(2) . . ?
F2 B1 F1 110.0(2) . . ?
F2 B1 O1 109.3(3) . . ?

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
O5 C17 C16 C15 -2.8(3) . . . . ?
O5 C17 C18 C19 -4.8(3) . . . . ?
O5 B2 O4 C15 -15.8(3) . . . . ?
O6 C19 N2 C21 -1.6(2) . . . . ?
O6 C19 N2 C20 174.82(19) . . . . ?
O6 C19 C18 C17 -5.3(3) . . . . ?
O6 C26 C21 N2 -0.3(2) . . . . ?
O6 C26 C21 C22 -179.69(18) . . . . ?
O6 C26 C25 C24 179.1(3) . . . . ?
N2 C19 C18 C17 175.4(2) . . . . ?
N2 C21 C26 C25 178.55(19) . . . . ?
N2 C21 C22 C23 -178.7(3) . . . . ?
F4 B2 O4 C15 -135.8(2) . . . . ?
O4 C15 C16 C17 0.4(3) . . . . ?
C19 C18 C17 C16 176.8(2) . . . . ?
C21 C26 C25 C24 0.5(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C26 C25 C24 C23 0.1(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
O2 C4 C5 C6 -4.6(3) . . . . ?
O2 C4 C3 C2 -2.4(3) . . . . ?
O2 B1 O1 C2 -16.6(3) . . . . ?
O3 C6 N1 C8 -1.5(2) . . . . ?
O3 C6 N1 C7 175.10(18) . . . . ?
O3 C6 C5 C4 -5.8(3) . . . . ?
O3 C13 C8 N1 -0.29(19) . . . . ?
O3 C13 C8 C9 -179.42(17) . . . . ?
O3 C13 C12 C11 178.9(3) . . . . ?
N1 C8 C9 C10 -178.8(3) . . . . ?
N1 C8 C13 C12 178.42(19) . . . . ?
N1 C6 C5 C4 175.5(2) . . . . ?
F1 B1 O1 C2 -136.0(2) . . . . ?
O1 C2 C3 C4 -0.2(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C8 C13 C12 C11 0.4(3) . . . . ?
C6 C5 C4 C3 177.2(2) . . . . ?
C5 C4 C3 C2 175.8(2) . . . . ?
C4 C3 C2 C1 -177.6(2) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C13 C12 C11 C10 0.5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_221203SUNQ3_0m
_database_code_depnum_ccdc_archive 'CCDC 2241364'
loop_
_audit_author_name
_audit_author_address
'Yang Ruixue'
;Jiangxi Normal University of Science and Technology
China
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         '2(C13 H12 B F2 N O2 S)'
_chemical_formula_sum            'C26 H24 B2 F4 N2 O4 S2'
_chemical_formula_weight         590.266
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   6.9969(11)
_cell_length_b                   7.6998(12)
_cell_length_c                   12.488(2)
_cell_angle_alpha                78.223(3)
_cell_angle_beta                 83.171(3)
_cell_angle_gamma                84.636(3)
_cell_volume                     652.27(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1523
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      2.894
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0626 before and 0.0248 after correction.
The Ratio of minimum to maximum transmission is 0.8990.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_description       BLOCK
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             304.473
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.9907
_diffrn_reflns_Laue_measured_fraction_max 0.9403
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3987
_diffrn_reflns_point_group_measured_fraction_full 0.9907
_diffrn_reflns_point_group_measured_fraction_max 0.9403
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.71
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9907
_diffrn_measured_fraction_theta_max 0.9403
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2258
_reflns_number_total             2852
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.4323
_refine_diff_density_min         -0.3483
_refine_diff_density_rms         0.0722
_refine_ls_d_res_high            0.7653
_refine_ls_d_res_low             7.5186
_refine_ls_goodness_of_fit_ref   1.0561
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.0561
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1514
_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.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C9(H9), C5(H5), C15(H15), C7(H7)
2.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C(Ha,Hb,Hc)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
S6 S 0.28382(8) 0.33594(6) 0.93346(4) 0.0345(2) Uani 1.000000 .
O1 O 0.2453(2) 0.20027(19) 1.15760(12) 0.0411(4) Uani 1.000000 .
N1 N 0.2519(2) 0.6728(2) 0.92197(13) 0.0303(4) Uani 1.000000 .
F1 F 0.0980(2) -0.06510(19) 1.21860(12) 0.0572(4) Uani 1.000000 .
O2 O 0.2228(3) 0.0485(2) 1.35133(13) 0.0508(5) Uani 1.000000 .
F2 F 0.4200(2) -0.0655(2) 1.21605(13) 0.0643(5) Uani 1.000000 .
C14 C 0.2499(3) 0.5193(3) 0.99694(16) 0.0289(4) Uani 1.000000 .
C15 C 0.2237(3) 0.5100(3) 1.11056(17) 0.0323(5) Uani 1.000000 .
C3 C 0.2779(3) 0.6520(3) 0.81217(16) 0.0292(4) Uani 1.000000 .
C4 C 0.1926(3) 0.2071(3) 1.37847(17) 0.0364(5) Uani 1.000000 .
C5 C 0.2841(3) 0.7859(3) 0.71865(18) 0.0373(5) Uani 1.000000 .
C6 C 0.2210(3) 0.3553(3) 1.18875(16) 0.0311(5) Uani 1.000000 .
C7 C 0.1926(3) 0.3574(3) 1.30298(17) 0.0354(5) Uani 1.000000 .
C8 C 0.2970(3) 0.4740(3) 0.80451(17) 0.0325(5) Uani 1.000000 .
C9 C 0.3079(3) 0.7355(3) 0.61777(18) 0.0412(5) Uani 1.000000 .
C10 C 0.3256(3) 0.5576(3) 0.60991(19) 0.0431(6) Uani 1.000000 .
C11 C 0.3215(3) 0.4253(3) 0.70192(18) 0.0404(5) Uani 1.000000 .
C13 C 0.2281(3) 0.8491(3) 0.95183(18) 0.0402(5) Uani 1.000000 .
C C 0.1626(4) 0.2014(3) 1.49918(19) 0.0532(7) Uani 1.000000 .
B1 B 0.2466(4) 0.0269(3) 1.2367(2) 0.0381(6) Uani 1.000000 .
H11 H 0.3347(3) 0.3062(3) 0.69606(18) 0.0485(6) Uiso 1.000000 R
H10 H 0.3405(3) 0.5274(3) 0.54083(19) 0.0517(7) Uiso 1.000000 R
H9 H 0.3123(3) 0.8224(3) 0.55390(18) 0.0495(6) Uiso 1.000000 R
H5 H 0.2726(3) 0.9053(3) 0.72393(18) 0.0447(6) Uiso 1.000000 R
H15 H 0.2068(3) 0.6169(3) 1.13543(17) 0.0388(6) Uiso 1.000000 R
H7 H 0.1734(3) 0.4660(3) 1.32574(17) 0.0425(6) Uiso 1.000000 R
H13a H 0.170(2) 0.8386(4) 1.0264(4) 0.0603(8) Uiso 1.000000 GR
H13b H 0.3519(4) 0.8967(9) 0.9451(12) 0.0603(8) Uiso 1.000000 GR
H13c H 0.1463(18) 0.9272(6) 0.9036(8) 0.0603(8) Uiso 1.000000 GR
Ha H 0.0660(19) 0.1204(18) 1.5320(3) 0.0798(10) Uiso 1.000000 GR
Hb H 0.2815(8) 0.162(2) 1.5307(3) 0.0798(10) Uiso 1.000000 GR
Hc H 0.121(3) 0.3180(6) 1.51262(19) 0.0798(10) Uiso 1.000000 GR


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
S6 C14 1.740(2) . ?
S6 C8 1.737(2) . ?
O1 C6 1.320(2) . ?
O1 B1 1.489(3) . ?
N1 C14 1.349(2) . ?
N1 C3 1.401(3) . ?
N1 C13 1.470(3) . ?
F1 B1 1.376(3) . ?
O2 C4 1.325(3) . ?
O2 B1 1.463(3) . ?
F2 B1 1.372(3) . ?
C14 C15 1.397(3) . ?
C15 C6 1.377(3) . ?
C15 H15 0.9300 . ?
C3 C5 1.390(3) . ?
C3 C8 1.386(3) . ?
C4 C7 1.335(3) . ?
C4 C 1.489(3) . ?
C5 C9 1.380(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.420(3) . ?
C7 H7 0.9300 . ?
C8 C11 1.394(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C Ha 0.9600 . ?
C Hb 0.9600 . ?
C Hc 0.9600 . ?

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
C8 S6 C14 90.88(9) . . ?
B1 O1 C6 123.10(17) . . ?
C3 N1 C14 114.86(17) . . ?
C13 N1 C14 123.19(17) . . ?
C13 N1 C3 121.95(16) . . ?
B1 O2 C4 121.98(17) . . ?
N1 C14 S6 111.15(15) . . ?
C15 C14 S6 124.71(15) . . ?
C15 C14 N1 124.13(19) . . ?
C6 C15 C14 125.3(2) . . ?
H15 C15 C14 117.36(12) . . ?
H15 C15 C6 117.36(13) . . ?
C5 C3 N1 127.22(19) . . ?
C8 C3 N1 111.50(17) . . ?
C8 C3 C5 121.28(19) . . ?
C7 C4 O2 122.1(2) . . ?
C C4 O2 114.07(19) . . ?
C C4 C7 123.8(2) . . ?
C9 C5 C3 117.6(2) . . ?
H5 C5 C3 121.18(13) . . ?
H5 C5 C9 121.18(13) . . ?
C15 C6 O1 119.66(19) . . ?
C7 C6 O1 118.59(18) . . ?
C7 C6 C15 121.8(2) . . ?
C6 C7 C4 121.5(2) . . ?
H7 C7 C4 119.24(13) . . ?
H7 C7 C6 119.24(12) . . ?
C3 C8 S6 111.60(15) . . ?
C11 C8 S6 128.05(17) . . ?
C11 C8 C3 120.35(19) . . ?
C10 C9 C5 121.2(2) . . ?
H9 C9 C5 119.41(13) . . ?
H9 C9 C10 119.41(13) . . ?
C11 C10 C9 121.3(2) . . ?
H10 C10 C9 119.34(13) . . ?
H10 C10 C11 119.34(14) . . ?
C10 C11 C8 118.2(2) . . ?
H11 C11 C8 120.89(13) . . ?
H11 C11 C10 120.89(14) . . ?
H13a C13 N1 109.5 . . ?
H13b C13 N1 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 N1 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
Ha C C4 109.5 . . ?
Hb C C4 109.5 . . ?
Hb C Ha 109.5 . . ?
Hc C C4 109.5 . . ?
Hc C Ha 109.5 . . ?
Hc C Hb 109.5 . . ?
F1 B1 O1 108.2(2) . . ?
O2 B1 O1 112.60(19) . . ?
O2 B1 F1 109.16(19) . . ?
F2 B1 O1 107.75(18) . . ?
F2 B1 F1 109.8(2) . . ?
F2 B1 O2 109.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S6 C14 N1 C3 0.70(15) . . . . ?
S6 C14 N1 C13 -179.53(14) . . . . ?
S6 C14 C15 C6 0.0(2) . . . . ?
S6 C8 C3 N1 -0.35(15) . . . . ?
S6 C8 C3 C5 -179.98(14) . . . . ?
S6 C8 C11 C10 179.2(2) . . . . ?
O1 C6 C15 C14 0.3(2) . . . . ?
O1 C6 C7 C4 0.9(2) . . . . ?
O1 B1 O2 C4 3.7(3) . . . . ?
N1 C14 C15 C6 180.0(2) . . . . ?
N1 C3 C5 C9 -178.9(2) . . . . ?
N1 C3 C8 C11 179.10(17) . . . . ?
F1 B1 O2 C4 -116.50(19) . . . . ?
O2 C4 C7 C6 1.4(3) . . . . ?
C14 C15 C6 C7 -179.7(2) . . . . ?
C15 C6 C7 C4 -179.1(2) . . . . ?
C3 C5 C9 C10 -0.2(2) . . . . ?
C3 C8 C11 C10 -0.1(2) . . . . ?
C5 C9 C10 C11 -0.5(3) . . . . ?
C8 C11 C10 C9 0.7(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1104
_database_code_depnum_ccdc_archive 'CCDC 2241358'
loop_
_audit_author_name
_audit_author_address
'Yang Ruixue'
;Jiangxi Normal University of Science and Technology
China
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         '0.222(C15 H14 B F2 N O2)'
_chemical_formula_sum            'C3.333 H3.111 B0.222 F0.444 N0.222 O0.444'
_chemical_formula_weight         64.2166
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.2283(7)
_cell_length_b                   12.3581(13)
_cell_length_c                   15.0616(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.076(2)
_cell_angle_gamma                90
_cell_volume                     1344.5(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    1470
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.71
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0690 before and 0.0375 after correction.
The Ratio of minimum to maximum transmission is 0.9262.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_description       BLOCK
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      .
_exptl_crystal_F_000             648.736
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.9971
_diffrn_reflns_Laue_measured_fraction_max 0.9622
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8008
_diffrn_reflns_point_group_measured_fraction_full 0.9971
_diffrn_reflns_point_group_measured_fraction_max 0.9622
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.71
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9622
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                1623
_reflns_number_total             2981
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.3567
_refine_diff_density_min         -0.3992
_refine_diff_density_rms         0.0838
_refine_ls_d_res_high            0.7695
_refine_ls_d_res_low             7.5259
_refine_ls_goodness_of_fit_ref   1.0523
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.0523
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+0.2299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1351
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
O1 O 0.2763(2) 0.34122(11) 0.30865(11) 0.0570(5) Uani 1.000000 .
C C 0.2072(3) 0.64935(15) 0.44533(14) 0.0362(5) Uani 1.000000 .
C1 C 0.1906(3) 0.66311(16) 0.53815(14) 0.0374(5) Uani 1.000000 .
N1 N 0.2135(2) 0.57479(14) 0.59375(11) 0.0416(5) Uani 1.000000 .
C2 C 0.2493(3) 0.54328(15) 0.40930(14) 0.0380(5) Uani 1.000000 .
C3 C 0.3401(3) 0.43741(18) 0.17853(15) 0.0480(6) Uani 1.000000 .
H3 H 0.3621(3) 0.50323(18) 0.15091(15) 0.0576(7) Uiso 1.000000 R
O2 O 0.3240(3) 0.24975(13) 0.16747(11) 0.0649(5) Uani 1.000000 .
C4 C 0.3015(3) 0.43645(16) 0.27051(15) 0.0418(5) Uani 1.000000 .
C5 C 0.3457(3) 0.34605(18) 0.13050(16) 0.0472(6) Uani 1.000000 .
C6 C 0.1489(3) 0.76557(17) 0.57280(16) 0.0458(6) Uani 1.000000 .
H6 H 0.1391(3) 0.77450(17) 0.63376(16) 0.0550(7) Uiso 1.000000 R
C7 C 0.2597(3) 0.45918(16) 0.47120(16) 0.0467(6) Uani 1.000000 .
H7 H 0.2784(3) 0.38893(16) 0.45128(16) 0.0561(7) Uiso 1.000000 R
C8 C 0.2818(3) 0.53086(17) 0.31810(15) 0.0434(6) Uani 1.000000 .
H8 H 0.2913(3) 0.59466(17) 0.28584(15) 0.0521(7) Uiso 1.000000 R
C9 C 0.2435(3) 0.47680(17) 0.55966(15) 0.0465(6) Uani 1.000000 .
H9 H 0.2537(3) 0.41808(17) 0.59814(15) 0.0558(7) Uiso 1.000000 R
C10 C 0.1363(3) 0.83979(17) 0.42608(17) 0.0529(6) Uani 1.000000 .
H10 H 0.1181(3) 0.89909(17) 0.38876(17) 0.0635(8) Uiso 1.000000 R
C11 C 0.1762(3) 0.74090(16) 0.39156(16) 0.0459(6) Uani 1.000000 .
H11 H 0.1831(3) 0.73379(16) 0.33030(16) 0.0551(7) Uiso 1.000000 R
C12 C 0.1229(3) 0.85145(18) 0.51760(17) 0.0521(6) Uani 1.000000 .
H12 H 0.0957(3) 0.91893(18) 0.54117(17) 0.0625(8) Uiso 1.000000 R
F1 F 0.1692(3) 0.16989(13) 0.27943(12) 0.0993(7) Uani 1.000000 .
F2 F 0.4747(2) 0.19830(13) 0.29791(11) 0.0923(6) Uani 1.000000 .
C13 C 0.3705(4) 0.3421(2) 0.03241(16) 0.0611(7) Uani 1.000000 .
H13a H 0.2602(9) 0.3140(12) 0.00346(19) 0.0916(11) Uiso 1.000000 GR
H13b H 0.394(2) 0.4137(3) 0.0108(2) 0.0916(11) Uiso 1.000000 GR
H13c H 0.4733(14) 0.2961(10) 0.01997(18) 0.0916(11) Uiso 1.000000 GR
B1 B 0.3115(4) 0.2390(2) 0.2636(2) 0.0513(7) Uani 1.000000 .
C14 C 0.2016(3) 0.5864(2) 0.69066(14) 0.0551(7) Uani 1.000000 .
H14a H 0.2959(13) 0.6354(10) 0.7124(2) 0.0827(10) Uiso 1.000000 GR
H14b H 0.0821(8) 0.6144(11) 0.70434(15) 0.0827(10) Uiso 1.000000 GR
H14c H 0.219(2) 0.5171(3) 0.71845(16) 0.0827(10) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.325(2) . ?
O1 B1 1.460(3) . ?
C C1 1.418(3) . ?
C C2 1.455(3) . ?
C C11 1.405(3) . ?
C1 N1 1.382(2) . ?
C1 C6 1.406(3) . ?
N1 C9 1.336(3) . ?
N1 C14 1.472(3) . ?
C2 C7 1.396(3) . ?
C2 C8 1.410(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.423(3) . ?
C3 C5 1.342(3) . ?
O2 C5 1.326(3) . ?
O2 B1 1.461(3) . ?
C4 C8 1.379(3) . ?
C5 C13 1.495(3) . ?
C6 H6 0.9300 . ?
C6 C12 1.357(3) . ?
C7 H7 0.9300 . ?
C7 C9 1.359(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.363(3) . ?
C10 C12 1.393(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
F1 B1 1.365(3) . ?
F2 B1 1.366(3) . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 C4 122.56(19) . . ?
C2 C C1 120.14(18) . . ?
C11 C C1 117.04(18) . . ?
C11 C C2 122.80(19) . . ?
N1 C1 C 119.36(17) . . ?
C6 C1 C 120.05(19) . . ?
C6 C1 N1 120.6(2) . . ?
C9 N1 C1 120.04(18) . . ?
C14 N1 C1 120.89(18) . . ?
C14 N1 C9 119.06(19) . . ?
C7 C2 C 115.38(19) . . ?
C8 C2 C 120.38(18) . . ?
C8 C2 C7 124.21(19) . . ?
C4 C3 H3 119.05(12) . . ?
C5 C3 H3 119.05(15) . . ?
C5 C3 C4 121.9(2) . . ?
B1 O2 C5 120.71(18) . . ?
C3 C4 O1 117.66(19) . . ?
C8 C4 O1 120.5(2) . . ?
C8 C4 C3 121.8(2) . . ?
O2 C5 C3 121.5(2) . . ?
C13 C5 C3 124.5(2) . . ?
C13 C5 O2 113.9(2) . . ?
H6 C6 C1 119.88(13) . . ?
C12 C6 C1 120.2(2) . . ?
C12 C6 H6 119.88(14) . . ?
H7 C7 C2 118.98(12) . . ?
C9 C7 C2 122.05(19) . . ?
C9 C7 H7 118.98(12) . . ?
C4 C8 C2 128.5(2) . . ?
H8 C8 C2 115.77(11) . . ?
H8 C8 C4 115.77(13) . . ?
C7 C9 N1 122.9(2) . . ?
H9 C9 N1 118.56(12) . . ?
H9 C9 C7 118.56(13) . . ?
C11 C10 H10 120.21(15) . . ?
C12 C10 H10 120.21(13) . . ?
C12 C10 C11 119.6(2) . . ?
C10 C11 C 122.3(2) . . ?
H11 C11 C 118.87(12) . . ?
H11 C11 C10 118.87(15) . . ?
C10 C12 C6 120.8(2) . . ?
H12 C12 C6 119.59(14) . . ?
H12 C12 C10 119.59(13) . . ?
H13a C13 C5 109.5 . . ?
H13b C13 C5 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C5 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
O2 B1 O1 113.6(2) . . ?
F1 B1 O1 108.4(2) . . ?
F1 B1 O2 107.7(2) . . ?
F2 B1 O1 107.8(2) . . ?
F2 B1 O2 109.0(2) . . ?
F2 B1 F1 110.5(2) . . ?
H14a C14 N1 109.5 . . ?
H14b C14 N1 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 N1 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 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
O1 C4 C3 C5 2.0(2) . . . . ?
O1 C4 C8 C2 5.2(3) . . . . ?
O1 B1 O2 C5 15.2(3) . . . . ?
C C1 N1 C9 -2.7(2) . . . . ?
C C1 N1 C14 178.57(19) . . . . ?
C C1 C6 C12 0.5(2) . . . . ?
C C2 C7 C9 -4.0(2) . . . . ?
C C2 C8 C4 -171.52(19) . . . . ?
C C11 C10 C12 -0.9(3) . . . . ?
C1 N1 C9 C7 2.5(2) . . . . ?
C1 C6 C12 C10 0.2(3) . . . . ?
N1 C9 C7 C2 1.1(3) . . . . ?
C2 C8 C4 C3 -177.9(2) . . . . ?
C3 C5 O2 B1 -6.2(3) . . . . ?
C6 C12 C10 C11 -0.1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_211028SUNQ3_0m
_database_code_depnum_ccdc_archive 'CCDC 2241365'
loop_
_audit_author_name
_audit_author_address
'Yang Ruixue'
;Jiangxi Normal University of Science and Technology
China
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         '4(C16 H18 B F2 N O2)'
_chemical_formula_sum            'C64 H72 B4 F8 N4 O8'
_chemical_formula_weight         1220.591
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.8745(16)
_cell_length_b                   11.4234(16)
_cell_length_c                   12.5897(17)
_cell_angle_alpha                88.109(2)
_cell_angle_beta                 85.998(2)
_cell_angle_gamma                89.550(3)
_cell_volume                     1559.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2391
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.264
_cell_measurement_theta_min      2.372
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1208 before and 0.0297 after correction.
The Ratio of minimum to maximum transmission is 0.8553.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_description       BLOCK
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             640.488
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.9924
_diffrn_reflns_Laue_measured_fraction_max 0.9482
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9441
_diffrn_reflns_point_group_measured_fraction_full 0.9924
_diffrn_reflns_point_group_measured_fraction_max 0.9482
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.62
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9924
_diffrn_measured_fraction_theta_max 0.9482
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3787
_reflns_number_total             6770
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.2722
_refine_diff_density_min         -0.2909
_refine_diff_density_rms         0.0642
_refine_ls_d_res_high            0.7706
_refine_ls_d_res_low             12.5523
_refine_ls_goodness_of_fit_ref   1.0835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.0835
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0793P)²+0.2889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1872
_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.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C15(H15), C11(H11), C1g(H1g), C1l(H1l), C1j(H1j), C1h(H1h),
 C5(H5), C6(H6), C1b(H1b), C1f(H1f)
2.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C12(H12a,H12b,H12c), C13(H13a,H13b,
 H13c), C1a(H1aa,H1ab,H1ac), C1e(H1ea,H1eb,H1ec), C1i(H1ia,H1ib,H1ic), C1k(H1ka,
 H1kb,H1kc)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
N3 N 0.15180(17) 0.62001(17) 0.33509(15) 0.0469(5) Uani 1.000000 .
O5 O 0.04288(18) 0.69634(16) 0.66265(13) 0.0650(5) Uani 1.000000 .
C20 C 0.11198(19) 0.6536(2) 0.43379(18) 0.0409(5) Uani 1.000000 .
C1 C 0.1164(2) 0.7007(2) 0.25581(18) 0.0465(6) Uani 1.000000 .
C2 C 0.0435(2) 0.77092(19) 0.42284(17) 0.0419(5) Uani 1.000000 .
C3 C 0.0509(2) 0.7903(2) 0.30300(18) 0.0462(6) Uani 1.000000 .
C4 C 0.1068(2) 0.6047(2) 0.63111(19) 0.0463(6) Uani 1.000000 .
C5 C 0.1378(2) 0.5872(2) 0.52317(19) 0.0469(6) Uani 1.000000 .
C6 C 0.1429(2) 0.5231(2) 0.7098(2) 0.0553(7) Uani 1.000000 .
C7 C 0.1101(2) 0.5357(2) 0.8139(2) 0.0559(7) Uani 1.000000 .
O1 O 0.0441(2) 0.6253(2) 0.84784(15) 0.0815(7) Uani 1.000000 .
F5 F -0.11257(18) 0.7379(2) 0.78764(15) 0.0998(7) Uani 1.000000 .
C8 C 0.1394(3) 0.6967(3) 0.1469(2) 0.0658(8) Uani 1.000000 .
C9 C -0.0908(2) 0.7662(2) 0.4669(2) 0.0556(7) Uani 1.000000 .
F1 F 0.0720(2) 0.81953(18) 0.79975(15) 0.1116(8) Uani 1.000000 .
C10 C 0.1154(3) 0.8673(2) 0.4737(2) 0.0612(7) Uani 1.000000 .
C11 C 0.0045(3) 0.8802(3) 0.2417(2) 0.0670(8) Uani 1.000000 .
C12 C 0.1439(3) 0.4512(3) 0.8996(2) 0.0750(9) Uani 1.000000 .
C13 C 0.2255(3) 0.5168(3) 0.3120(2) 0.0758(9) Uani 1.000000 .
C14 C 0.0927(3) 0.7860(4) 0.0855(2) 0.0806(10) Uani 1.000000 .
C15 C 0.0258(3) 0.8762(3) 0.1315(2) 0.0828(10) Uani 1.000000 .
B2 B 0.0106(3) 0.7210(3) 0.7757(2) 0.0630(9) Uani 1.000000 .
O2 O -0.44782(19) 0.79462(17) 1.12214(14) 0.0687(6) Uani 1.000000 .
N1 N -0.36656(19) 0.8702(2) 0.78581(17) 0.0585(6) Uani 1.000000 .
O3 O -0.4303(2) 0.86541(19) 1.30113(16) 0.0781(6) Uani 1.000000 .
C16 C -0.3963(2) 0.8360(2) 0.8880(2) 0.0497(6) Uani 1.000000 .
C17 C -0.4752(2) 0.7036(2) 0.76951(19) 0.0535(6) Uani 1.000000 .
F2 F -0.58202(18) 0.73818(19) 1.26364(14) 0.0996(7) Uani 1.000000 .
C18 C -0.4694(2) 0.7214(2) 0.88756(18) 0.0468(6) Uani 1.000000 .
C19 C -0.3767(2) 0.8800(2) 1.0813(2) 0.0541(6) Uani 1.000000 .
C1a C -0.3940(3) 0.6214(2) 0.9368(2) 0.0585(7) Uani 1.000000 .
C1b C -0.3568(2) 0.8979(2) 0.9714(2) 0.0585(7) Uani 1.000000 .
F3 F -0.3846(2) 0.67443(17) 1.25964(16) 0.1096(7) Uani 1.000000 .
C1c C -0.3564(2) 0.9480(2) 1.2588(2) 0.0606(7) Uani 1.000000 .
C1d C -0.4114(2) 0.7926(3) 0.7130(2) 0.0603(7) Uani 1.000000 .
C1e C -0.6009(2) 0.7294(3) 0.9410(2) 0.0618(7) Uani 1.000000 .
C1f C -0.3255(3) 0.9558(2) 1.1530(3) 0.0649(7) Uani 1.000000 .
C1g C -0.4003(3) 0.7973(4) 0.6025(2) 0.0837(10) Uani 1.000000 .
C1h C -0.5320(3) 0.6188(3) 0.7160(2) 0.0728(8) Uani 1.000000 .
C1i C -0.3131(3) 1.0319(3) 1.3367(3) 0.0829(10) Uani 1.000000 .
B1 B -0.4619(4) 0.7660(3) 1.2382(3) 0.0668(9) Uani 1.000000 .
C1j C -0.5229(3) 0.6236(4) 0.6056(3) 0.0969(12) Uani 1.000000 .
C1k C -0.2897(3) 0.9707(3) 0.7512(3) 0.0929(11) Uani 1.000000 .
C1l C -0.4581(4) 0.7116(5) 0.5510(3) 0.1011(13) Uani 1.000000 .
H8 H 0.1849(3) 0.6358(3) 0.1161(2) 0.0790(9) Uiso 1.000000 R
H14 H 0.1066(3) 0.7855(4) 0.0118(2) 0.0967(12) Uiso 1.000000 R
H15 H -0.0055(3) 0.9354(3) 0.0885(2) 0.0993(12) Uiso 1.000000 R
H11 H -0.0398(3) 0.9416(3) 0.2729(2) 0.0803(9) Uiso 1.000000 R
H1g H -0.3557(3) 0.8562(4) 0.5649(2) 0.1005(13) Uiso 1.000000 R
H1l H -0.4530(4) 0.7132(5) 0.4769(3) 0.1213(16) Uiso 1.000000 R
H1j H -0.5611(3) 0.5668(4) 0.5684(3) 0.1163(14) Uiso 1.000000 R
H1h H -0.5757(3) 0.5590(3) 0.7532(2) 0.0873(10) Uiso 1.000000 R
H5 H 0.1834(2) 0.5196(2) 0.50926(19) 0.0563(7) Uiso 1.000000 R
H6 H 0.1907(2) 0.4588(2) 0.6892(2) 0.0664(8) Uiso 1.000000 R
H9a H -0.1330(4) 0.7062(10) 0.4325(10) 0.0833(10) Uiso 1.000000 GR
H9b H -0.0941(2) 0.7490(15) 0.5422(3) 0.0833(10) Uiso 1.000000 GR
H9c H -0.1297(5) 0.8405(5) 0.4539(12) 0.0833(10) Uiso 1.000000 GR
H10a H 0.1077(15) 0.8565(10) 0.5498(2) 0.0917(11) Uiso 1.000000 GR
H10b H 0.2007(4) 0.8630(10) 0.4489(12) 0.0917(11) Uiso 1.000000 GR
H10c H 0.0825(11) 0.9426(2) 0.4541(12) 0.0917(11) Uiso 1.000000 GR
H12a H 0.1883(17) 0.3864(9) 0.8685(3) 0.1125(13) Uiso 1.000000 GR
H12b H 0.1948(16) 0.4896(6) 0.9470(10) 0.1125(13) Uiso 1.000000 GR
H12c H 0.0704(3) 0.4232(14) 0.9386(11) 0.1125(13) Uiso 1.000000 GR
H13a H 0.3053(7) 0.5252(9) 0.3389(15) 0.1137(14) Uiso 1.000000 GR
H13b H 0.1855(10) 0.4492(4) 0.3453(14) 0.1137(14) Uiso 1.000000 GR
H13c H 0.2346(17) 0.5076(11) 0.2363(3) 0.1137(14) Uiso 1.000000 GR
H1aa H -0.3109(5) 0.6235(10) 0.9055(10) 0.0878(10) Uiso 1.000000 GR
H1ab H -0.3935(14) 0.6307(9) 1.0123(3) 0.0878(10) Uiso 1.000000 GR
H1ac H -0.4305(10) 0.5476(2) 0.9233(12) 0.0878(10) Uiso 1.000000 GR
H1b H -0.3086(2) 0.9627(2) 0.9507(2) 0.0702(8) Uiso 1.000000 R
H1ea H -0.5968(2) 0.7462(16) 1.0149(4) 0.0927(11) Uiso 1.000000 GR
H1eb H -0.6457(6) 0.7908(11) 0.9064(10) 0.0927(11) Uiso 1.000000 GR
H1ec H -0.6423(6) 0.6562(6) 0.9350(13) 0.0927(11) Uiso 1.000000 GR
H1f H -0.2693(3) 1.0124(2) 1.1266(3) 0.0778(9) Uiso 1.000000 R
H1ia H -0.3824(4) 1.0597(16) 1.3804(13) 0.1243(15) Uiso 1.000000 GR
H1ib H -0.2560(17) 0.9929(6) 1.3810(13) 0.1243(15) Uiso 1.000000 GR
H1ic H -0.273(2) 1.0969(11) 1.2989(3) 0.1243(15) Uiso 1.000000 GR
H1ka H -0.3155(16) 1.0374(7) 0.7917(14) 0.1393(17) Uiso 1.000000 GR
H1kb H -0.2051(4) 0.9527(9) 0.7623(19) 0.1393(17) Uiso 1.000000 GR
H1kc H -0.2981(19) 0.9880(15) 0.6769(6) 0.1393(17) Uiso 1.000000 GR


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
N3 C20 1.354(3) . ?
N3 C1 1.408(3) . ?
N3 C13 1.446(3) . ?
O5 C4 1.309(3) . ?
O5 B2 1.478(4) . ?
C20 C2 1.535(3) . ?
C20 C5 1.380(3) . ?
C1 C3 1.370(3) . ?
C1 C8 1.379(3) . ?
C2 C3 1.514(3) . ?
C2 C9 1.525(3) . ?
C2 C10 1.537(3) . ?
C3 C11 1.378(4) . ?
C4 C5 1.398(3) . ?
C4 C6 1.412(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.345(4) . ?
C6 H6 0.9300 . ?
C7 O1 1.312(3) . ?
C7 C12 1.488(4) . ?
O1 B2 1.458(4) . ?
F5 B2 1.351(4) . ?
C8 C14 1.376(4) . ?
C8 H8 0.9300 . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
F1 B2 1.366(4) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C11 C15 1.392(4) . ?
C11 H11 0.9300 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
O2 C19 1.318(3) . ?
O2 B1 1.484(4) . ?
N1 C16 1.351(3) . ?
N1 C1d 1.409(4) . ?
N1 C1k 1.462(4) . ?
O3 C1c 1.319(3) . ?
O3 B1 1.463(4) . ?
C16 C18 1.537(3) . ?
C16 C1b 1.379(4) . ?
C17 C18 1.512(3) . ?
C17 C1d 1.384(4) . ?
C17 C1h 1.373(4) . ?
F2 B1 1.361(4) . ?
C18 C1a 1.540(3) . ?
C18 C1e 1.541(3) . ?
C19 C1b 1.395(4) . ?
C19 C1f 1.415(4) . ?
C1a H1aa 0.9600 . ?
C1a H1ab 0.9600 . ?
C1a H1ac 0.9600 . ?
C1b H1b 0.9300 . ?
F3 B1 1.368(4) . ?
C1c C1f 1.351(4) . ?
C1c C1i 1.495(4) . ?
C1d C1g 1.387(4) . ?
C1e H1ea 0.9600 . ?
C1e H1eb 0.9600 . ?
C1e H1ec 0.9600 . ?
C1f H1f 0.9300 . ?
C1g C1l 1.372(5) . ?
C1g H1g 0.9300 . ?
C1h C1j 1.386(4) . ?
C1h H1h 0.9300 . ?
C1i H1ia 0.9600 . ?
C1i H1ib 0.9600 . ?
C1i H1ic 0.9600 . ?
C1j C1l 1.370(6) . ?
C1j H1j 0.9300 . ?
C1k H1ka 0.9600 . ?
C1k H1kb 0.9600 . ?
C1k H1kc 0.9600 . ?
C1l H1l 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
C1 N3 C20 111.6(2) . . ?
C13 N3 C20 125.2(2) . . ?
C13 N3 C1 123.1(2) . . ?
B2 O5 C4 123.7(2) . . ?
C2 C20 N3 108.28(19) . . ?
C5 C20 N3 121.0(2) . . ?
C5 C20 C2 130.7(2) . . ?
C3 C1 N3 109.2(2) . . ?
C8 C1 N3 128.6(2) . . ?
C8 C1 C3 122.2(2) . . ?
C3 C2 C20 101.25(18) . . ?
C9 C2 C20 113.52(18) . . ?
C9 C2 C3 110.45(19) . . ?
C10 C2 C20 109.52(19) . . ?
C10 C2 C3 109.72(19) . . ?
C10 C2 C9 111.9(2) . . ?
C2 C3 C1 109.6(2) . . ?
C11 C3 C1 120.3(2) . . ?
C11 C3 C2 130.1(2) . . ?
C5 C4 O5 121.4(2) . . ?
C6 C4 O5 117.8(2) . . ?
C6 C4 C5 120.8(2) . . ?
C4 C5 C20 130.7(2) . . ?
H5 C5 C20 114.64(14) . . ?
H5 C5 C4 114.64(14) . . ?
C7 C6 C4 121.8(3) . . ?
H6 C6 C4 119.08(15) . . ?
H6 C6 C7 119.08(16) . . ?
O1 C7 C6 121.8(2) . . ?
C12 C7 C6 123.9(3) . . ?
C12 C7 O1 114.3(3) . . ?
B2 O1 C7 121.6(2) . . ?
C14 C8 C1 117.6(3) . . ?
H8 C8 C1 121.21(17) . . ?
H8 C8 C14 121.21(19) . . ?
H9a C9 C2 109.5 . . ?
H9b C9 C2 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C2 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 C2 109.5 . . ?
H10b C10 C2 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C2 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C15 C11 C3 118.0(3) . . ?
H11 C11 C3 121.01(16) . . ?
H11 C11 C15 121.0(2) . . ?
H12a C12 C7 109.5 . . ?
H12b C12 C7 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C7 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 N3 109.5 . . ?
H13b C13 N3 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 N3 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C15 C14 C8 121.0(3) . . ?
H14 C14 C8 119.51(19) . . ?
H14 C14 C15 119.51(18) . . ?
C14 C15 C11 120.9(3) . . ?
H15 C15 C11 119.54(19) . . ?
H15 C15 C14 119.54(18) . . ?
O1 B2 O5 112.7(2) . . ?
F5 B2 O5 107.7(3) . . ?
F5 B2 O1 108.7(3) . . ?
F1 B2 O5 108.1(2) . . ?
F1 B2 O1 108.8(3) . . ?
F1 B2 F5 110.8(3) . . ?
B1 O2 C19 122.6(2) . . ?
C1d N1 C16 112.3(2) . . ?
C1k N1 C16 125.4(3) . . ?
C1k N1 C1d 122.2(2) . . ?
B1 O3 C1c 120.2(2) . . ?
C18 C16 N1 107.9(2) . . ?
C1b C16 N1 121.2(2) . . ?
C1b C16 C18 130.8(2) . . ?
C1d C17 C18 109.3(2) . . ?
C1h C17 C18 130.8(2) . . ?
C1h C17 C1d 119.9(3) . . ?
C17 C18 C16 101.77(19) . . ?
C1a C18 C16 109.15(19) . . ?
C1a C18 C17 109.5(2) . . ?
C1e C18 C16 114.0(2) . . ?
C1e C18 C17 109.8(2) . . ?
C1e C18 C1a 112.1(2) . . ?
C1b C19 O2 121.1(2) . . ?
C1f C19 O2 117.6(2) . . ?
C1f C19 C1b 121.2(2) . . ?
H1aa C1a C18 109.5 . . ?
H1ab C1a C18 109.5 . . ?
H1ab C1a H1aa 109.5 . . ?
H1ac C1a C18 109.5 . . ?
H1ac C1a H1aa 109.5 . . ?
H1ac C1a H1ab 109.5 . . ?
C19 C1b C16 131.1(2) . . ?
H1b C1b C16 114.44(14) . . ?
H1b C1b C19 114.44(15) . . ?
C1f C1c O3 121.7(3) . . ?
C1i C1c O3 114.6(3) . . ?
C1i C1c C1f 123.7(3) . . ?
C17 C1d N1 108.8(2) . . ?
C1g C1d N1 129.6(3) . . ?
C1g C1d C17 121.6(3) . . ?
H1ea C1e C18 109.5 . . ?
H1eb C1e C18 109.5 . . ?
H1eb C1e H1ea 109.5 . . ?
H1ec C1e C18 109.5 . . ?
H1ec C1e H1ea 109.5 . . ?
H1ec C1e H1eb 109.5 . . ?
C1c C1f C19 121.6(3) . . ?
H1f C1f C19 119.22(16) . . ?
H1f C1f C1c 119.22(17) . . ?
C1l C1g C1d 117.3(3) . . ?
H1g C1g C1d 121.4(2) . . ?
H1g C1g C1l 121.4(2) . . ?
C1j C1h C17 118.9(3) . . ?
H1h C1h C17 120.56(17) . . ?
H1h C1h C1j 120.6(2) . . ?
H1ia C1i C1c 109.5 . . ?
H1ib C1i C1c 109.5 . . ?
H1ib C1i H1ia 109.5 . . ?
H1ic C1i C1c 109.5 . . ?
H1ic C1i H1ia 109.5 . . ?
H1ic C1i H1ib 109.5 . . ?
O3 B1 O2 111.8(2) . . ?
F2 B1 O2 107.9(3) . . ?
F2 B1 O3 108.4(3) . . ?
F3 B1 O2 108.3(3) . . ?
F3 B1 O3 108.8(3) . . ?
F3 B1 F2 111.7(3) . . ?
C1l C1j C1h 120.4(4) . . ?
H1j C1j C1h 119.8(2) . . ?
H1j C1j C1l 119.8(2) . . ?
H1ka C1k N1 109.5 . . ?
H1kb C1k N1 109.5 . . ?
H1kb C1k H1ka 109.5 . . ?
H1kc C1k N1 109.5 . . ?
H1kc C1k H1ka 109.5 . . ?
H1kc C1k H1kb 109.5 . . ?
C1j C1l C1g 121.8(3) . . ?
H1l C1l C1g 119.1(2) . . ?
H1l C1l C1j 119.1(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
N3 C20 C2 C3 1.67(18) . . . . ?
N3 C20 C2 C9 120.03(19) . . . . ?
N3 C20 C2 C10 -114.15(19) . . . . ?
N3 C20 C5 C4 179.9(2) . . . . ?
N3 C1 C3 C2 1.3(2) . . . . ?
N3 C1 C3 C11 -179.2(2) . . . . ?
N3 C1 C8 C14 178.9(3) . . . . ?
O5 C4 C5 C20 -0.1(3) . . . . ?
O5 C4 C6 C7 2.1(3) . . . . ?
O5 B2 O1 C7 8.4(3) . . . . ?
C20 C2 C3 C1 -1.78(19) . . . . ?
C20 C2 C3 C11 178.79(19) . . . . ?
C20 C5 C4 C6 179.4(3) . . . . ?
C1 C3 C2 C9 -122.3(2) . . . . ?
C1 C3 C2 C10 113.9(2) . . . . ?
C1 C3 C11 C15 0.3(3) . . . . ?
C1 C8 C14 C15 0.2(3) . . . . ?
C2 C3 C11 C15 179.7(3) . . . . ?
C3 C11 C15 C14 -0.9(3) . . . . ?
C4 C6 C7 O1 -0.8(3) . . . . ?
C4 C6 C7 C12 178.9(2) . . . . ?
C6 C7 O1 B2 -4.9(3) . . . . ?
C7 O1 B2 F5 127.7(3) . . . . ?
C7 O1 B2 F1 -111.5(3) . . . . ?
C8 C14 C15 C11 0.6(4) . . . . ?
O2 C19 C1b C16 -3.1(3) . . . . ?
O2 C19 C1f C1c -5.6(3) . . . . ?
O2 B1 O3 C1c -23.6(3) . . . . ?
N1 C16 C18 C17 -1.3(2) . . . . ?
N1 C16 C18 C1a 114.4(2) . . . . ?
N1 C16 C18 C1e -119.4(2) . . . . ?
N1 C16 C1b C19 179.3(2) . . . . ?
N1 C1d C17 C18 -1.7(2) . . . . ?
N1 C1d C17 C1h 177.6(2) . . . . ?
N1 C1d C1g C1l -177.4(3) . . . . ?
O3 C1c C1f C19 3.8(3) . . . . ?
C16 C18 C17 C1d 1.8(2) . . . . ?
C16 C18 C17 C1h -177.4(2) . . . . ?
C16 C1b C19 C1f 179.6(3) . . . . ?
C17 C1d C1g C1l 1.6(3) . . . . ?
C17 C1h C1j C1l 0.2(4) . . . . ?
C19 C1f C1c C1i -174.8(3) . . . . ?
C1d C1g C1l C1j -0.8(4) . . . . ?
C1g C1l C1j C1h -0.1(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
