# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_d8v19075_0m
_database_code_depnum_ccdc_archive 'CCDC 1994911'
loop_
_audit_author_name
_audit_author_address
'jun wei'
;Zhejiang university
China
;
_audit_update_record             
;
2020-04-05 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H18 B F2 N O2 S'
_chemical_formula_weight         325.17

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'
O O 0.0106 0.0060 '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      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                   8.2789(3)
_cell_length_b                   13.5084(5)
_cell_length_c                   29.7538(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3327.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8451
_cell_measurement_theta_min      5.932
_cell_measurement_theta_max      53.259

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.219
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4612
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27898
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.816
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3260
_reflns_number_gt                2423
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.1085P)²+1.9299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3260
_refine_ls_number_parameters     311
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2059
_refine_ls_wR_factor_gt          0.1840
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_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 0.47926(10) 0.77222(6) 0.54798(3) 0.0708(4) Uani 1 1 d D U . . .
F1 F 0.3309(7) 0.6073(3) 0.55703(16) 0.1063(15) Uani 0.6 1 d . U P A 1
F2 F 0.4187(11) 0.6481(6) 0.48862(17) 0.122(2) Uani 0.5 1 d . U P A 1
C9 C 0.3573(8) 0.6780(5) 0.5279(2) 0.0899(17) Uani 0.8 1 d . U P A 1
H9 H 0.2521 0.7078 0.5213 0.108 Uiso 0.8 1 calc R U P A 1
F1' F 0.4569(15) 0.5961(9) 0.5112(5) 0.178(5) Uani 0.4 1 d . U P A 2
F2' F 0.2514(18) 0.6564(10) 0.5213(6) 0.255(6) Uani 0.5 1 d . U P A 2
C9' C 0.390(4) 0.6445(16) 0.5448(11) 0.091(6) Uani 0.2 1 d D U P A 2
H9' H 0.3816 0.6085 0.5733 0.109 Uiso 0.2 1 calc R U P A 2
N1 N 0.1761(3) 0.91805(19) 0.62356(11) 0.0756(8) Uani 1 1 d . . . . .
B1 B 0.5894(3) 0.6630(2) 0.64787(10) 0.0464(7) Uani 1 1 d . . . . .
C1 C 0.2415(3) 0.8599(2) 0.65700(11) 0.0604(7) Uani 1 1 d . . . . .
C2 C 0.2084(4) 0.8570(3) 0.70284(12) 0.0766(10) Uani 1 1 d . . . . .
H2 H 0.1316 0.8987 0.7156 0.092 Uiso 1 1 calc R U . . .
C3 C 0.2918(4) 0.7915(3) 0.72828(12) 0.0794(10) Uani 1 1 d . . . . .
H3 H 0.2712 0.7878 0.7590 0.095 Uiso 1 1 calc R U . . .
C4 C 0.4085(4) 0.7292(2) 0.70927(11) 0.0670(8) Uani 1 1 d . . . . .
H4 H 0.4633 0.6853 0.7279 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4461(3) 0.73026(18) 0.66375(9) 0.0504(6) Uani 1 1 d . . . . .
C6 C 0.3573(3) 0.79722(18) 0.63703(9) 0.0493(6) Uani 1 1 d . . . . .
C7 C 0.3558(3) 0.8209(2) 0.58996(10) 0.0569(7) Uani 1 1 d . . . . .
C8 C 0.2452(4) 0.8939(2) 0.58390(13) 0.0714(9) Uani 1 1 d . . . . .
H8 H 0.2205 0.9230 0.5564 0.086 Uiso 1 1 calc R U . . .
O1 O 0.7506(8) 0.6876(5) 0.6595(2) 0.0694(14) Uani 0.5 1 d . U P B 1
O2 O 0.574(3) 0.5667(18) 0.6427(6) 0.0715(17) Uani 0.5 1 d . U P B 1
C10 C 0.8511(12) 0.6072(8) 0.6405(4) 0.0756(14) Uani 0.5 1 d . U P B 1
C11 C 0.7443(15) 0.5304(9) 0.6287(4) 0.0738(15) Uani 0.5 1 d . U P B 1
C12 C 0.7544(10) 0.4623(7) 0.5924(4) 0.091(2) Uani 0.5 1 d . U P B 1
H12A H 0.7366 0.4967 0.5646 0.137 Uiso 0.5 1 calc R U P B 1
H12B H 0.6737 0.4119 0.5960 0.137 Uiso 0.5 1 calc R U P B 1
H12C H 0.8595 0.4324 0.5920 0.137 Uiso 0.5 1 calc R U P B 1
C13 C 0.7518(10) 0.4582(6) 0.6750(4) 0.095(2) Uani 0.5 1 d . U P B 1
H13A H 0.6858 0.4006 0.6704 0.142 Uiso 0.5 1 calc R U P B 1
H13B H 0.7124 0.4947 0.7004 0.142 Uiso 0.5 1 calc R U P B 1
H13C H 0.8614 0.4382 0.6804 0.142 Uiso 0.5 1 calc R U P B 1
C14 C 0.9973(10) 0.6029(7) 0.6657(4) 0.088(2) Uani 0.5 1 d . U P B 1
H14A H 0.9740 0.5823 0.6959 0.132 Uiso 0.5 1 calc R U P B 1
H14B H 1.0467 0.6672 0.6662 0.132 Uiso 0.5 1 calc R U P B 1
H14C H 1.0697 0.5563 0.6520 0.132 Uiso 0.5 1 calc R U P B 1
C15 C 0.9056(11) 0.6524(6) 0.5897(4) 0.101(2) Uani 0.5 1 d . U P B 1
H15A H 0.9798 0.6075 0.5756 0.152 Uiso 0.5 1 calc R U P B 1
H15B H 0.9564 0.7157 0.5935 0.152 Uiso 0.5 1 calc R U P B 1
H15C H 0.8114 0.6596 0.5712 0.152 Uiso 0.5 1 calc R U P B 1
O1' O 0.7328(8) 0.6965(5) 0.6372(2) 0.0745(15) Uani 0.5 1 d . U P B 2
O2' O 0.582(3) 0.5686(18) 0.6335(5) 0.0713(17) Uani 0.5 1 d . U P B 2
C10' C 0.8382(12) 0.6167(7) 0.6247(3) 0.077(2) Uani 0.5 1 d . U P B 2
C11' C 0.7416(16) 0.5246(9) 0.6420(4) 0.074(2) Uani 0.5 1 d . U P B 2
C12' C 0.7416(10) 0.4273(5) 0.6229(4) 0.089(2) Uani 0.5 1 d . U P B 2
H12D H 0.6898 0.3821 0.6433 0.133 Uiso 0.5 1 calc R U P B 2
H12E H 0.8508 0.4064 0.6178 0.133 Uiso 0.5 1 calc R U P B 2
H12F H 0.6840 0.4282 0.5949 0.133 Uiso 0.5 1 calc R U P B 2
C13' C 0.8071(12) 0.5178(8) 0.6957(3) 0.106(2) Uani 0.5 1 d . U P B 2
H13D H 0.7163 0.5205 0.7157 0.159 Uiso 0.5 1 calc R U P B 2
H13E H 0.8782 0.5724 0.7018 0.159 Uiso 0.5 1 calc R U P B 2
H13F H 0.8641 0.4567 0.7001 0.159 Uiso 0.5 1 calc R U P B 2
C14' C 1.0025(10) 0.6304(7) 0.6378(4) 0.100(3) Uani 0.5 1 d . U P B 2
H14D H 1.0479 0.6849 0.6215 0.149 Uiso 0.5 1 calc R U P B 2
H14E H 1.0627 0.5713 0.6314 0.149 Uiso 0.5 1 calc R U P B 2
H14F H 1.0073 0.6440 0.6695 0.149 Uiso 0.5 1 calc R U P B 2
C15' C 0.8107(12) 0.5894(8) 0.5696(3) 0.111(3) Uani 0.5 1 d . U P B 2
H15D H 0.7215 0.5444 0.5665 0.167 Uiso 0.5 1 calc R U P B 2
H15E H 0.9067 0.5592 0.5578 0.167 Uiso 0.5 1 calc R U P B 2
H15F H 0.7881 0.6491 0.5532 0.167 Uiso 0.5 1 calc R U P B 2
H1A H 0.090(6) 0.973(4) 0.6271(16) 0.135(16) Uiso 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 C9 1.731(6) . ?
S1 C7 1.743(3) . ?
S1 C9' 1.878(18) . ?
F1 C9 1.308(8) . ?
F2 C9 1.338(9) . ?
C9 H9 0.9800 . ?
F1' C9' 1.31(3) . ?
F2' C9' 1.36(3) . ?
C9' H9' 0.9800 . ?
N1 C8 1.352(5) . ?
N1 C1 1.379(4) . ?
N1 H1A 1.03(5) . ?
B1 O1' 1.310(8) . ?
B1 O2 1.32(2) . ?
B1 O2' 1.35(2) . ?
B1 O1 1.418(7) . ?
B1 C5 1.567(4) . ?
C1 C2 1.392(5) . ?
C1 C6 1.410(3) . ?
C2 C3 1.353(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(4) . ?
C6 C7 1.437(4) . ?
C7 C8 1.357(4) . ?
C8 H8 0.9300 . ?
O1 C10 1.480(11) . ?
O2 C11 1.55(3) . ?
C10 C11 1.408(17) . ?
C10 C14 1.425(12) . ?
C10 C15 1.691(14) . ?
C11 C12 1.422(13) . ?
C11 C13 1.688(14) . ?
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 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O1' C10' 1.435(10) . ?
O2' C11' 1.47(3) . ?
C10' C14' 1.427(14) . ?
C10' C11' 1.567(17) . ?
C10' C15' 1.696(15) . ?
C11' C12' 1.432(15) . ?
C11' C13' 1.688(14) . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 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
C9 S1 C7 100.5(2) . . ?
C7 S1 C9' 98.8(10) . . ?
F1 C9 F2 115.0(6) . . ?
F1 C9 S1 114.0(5) . . ?
F2 C9 S1 107.6(6) . . ?
F1 C9 H9 106.6 . . ?
F2 C9 H9 106.6 . . ?
S1 C9 H9 106.6 . . ?
F1' C9' F2' 91(2) . . ?
F1' C9' S1 109.4(18) . . ?
F2' C9' S1 104.4(19) . . ?
F1' C9' H9' 116.2 . . ?
F2' C9' H9' 116.2 . . ?
S1 C9' H9' 116.2 . . ?
C8 N1 C1 109.0(3) . . ?
C8 N1 H1A 124(3) . . ?
C1 N1 H1A 127(3) . . ?
O1' B1 O2' 107.1(10) . . ?
O2 B1 O1 110.6(11) . . ?
O1' B1 C5 124.0(4) . . ?
O2 B1 C5 122.4(10) . . ?
O2' B1 C5 127.5(10) . . ?
O1 B1 C5 120.2(3) . . ?
N1 C1 C2 130.2(3) . . ?
N1 C1 C6 107.8(3) . . ?
C2 C1 C6 122.0(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 122.8(3) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 116.0(2) . . ?
C4 C5 B1 117.2(2) . . ?
C6 C5 B1 126.6(2) . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 C7 105.8(2) . . ?
C5 C6 C7 134.1(2) . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 S1 125.1(3) . . ?
C6 C7 S1 127.6(2) . . ?
N1 C8 C7 110.2(3) . . ?
N1 C8 H8 124.9 . . ?
C7 C8 H8 124.9 . . ?
B1 O1 C10 105.3(5) . . ?
B1 O2 C11 104.8(16) . . ?
C11 C10 C14 129.4(11) . . ?
C11 C10 O1 106.4(9) . . ?
C14 C10 O1 107.9(7) . . ?
C11 C10 C15 102.2(9) . . ?
C14 C10 C15 105.0(8) . . ?
O1 C10 C15 103.0(7) . . ?
C10 C11 C12 129.0(11) . . ?
C10 C11 O2 105.7(14) . . ?
C12 C11 O2 117.5(13) . . ?
C10 C11 C13 101.5(9) . . ?
C12 C11 C13 104.2(9) . . ?
O2 C11 C13 89.8(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
B1 O1' C10' 110.8(6) . . ?
B1 O2' C11' 106.5(17) . . ?
C14' C10' O1' 114.3(9) . . ?
C14' C10' C11' 119.9(9) . . ?
O1' C10' C11' 101.6(8) . . ?
C14' C10' C15' 114.9(8) . . ?
O1' C10' C15' 109.4(6) . . ?
C11' C10' C15' 94.4(10) . . ?
C12' C11' O2' 107.5(15) . . ?
C12' C11' C10' 126.7(10) . . ?
O2' C11' C10' 94.7(13) . . ?
C12' C11' C13' 109.0(8) . . ?
O2' C11' C13' 118.3(12) . . ?
C10' C11' C13' 101.0(10) . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C10' C14' H14D 109.5 . . ?
C10' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C10' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C10' C15' H15D 109.5 . . ?
C10' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C10' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 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
C7 S1 C9 F1 -65.6(5) . . . . ?
C9' S1 C9 F1 22(3) . . . . ?
C7 S1 C9 F2 165.7(5) . . . . ?
C9' S1 C9 F2 -107(3) . . . . ?
C9 S1 C9' F1' 78(3) . . . . ?
C7 S1 C9' F1' 173.9(19) . . . . ?
C9 S1 C9' F2' -18.9(15) . . . . ?
C7 S1 C9' F2' 77(2) . . . . ?
C8 N1 C1 C2 -179.5(3) . . . . ?
C8 N1 C1 C6 0.4(3) . . . . ?
N1 C1 C2 C3 179.9(3) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 B1 174.9(3) . . . . ?
O1' B1 C5 C4 -104.8(4) . . . . ?
O2 B1 C5 C4 77.5(10) . . . . ?
O2' B1 C5 C4 90.9(10) . . . . ?
O1 B1 C5 C4 -70.7(5) . . . . ?
O1' B1 C5 C6 70.7(5) . . . . ?
O2 B1 C5 C6 -107.0(10) . . . . ?
O2' B1 C5 C6 -93.6(10) . . . . ?
O1 B1 C5 C6 104.8(4) . . . . ?
N1 C1 C6 C5 178.9(2) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
N1 C1 C6 C7 -0.5(3) . . . . ?
C2 C1 C6 C7 179.4(3) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
B1 C5 C6 C1 -173.9(2) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
B1 C5 C6 C7 5.2(4) . . . . ?
C1 C6 C7 C8 0.4(3) . . . . ?
C5 C6 C7 C8 -178.9(3) . . . . ?
C1 C6 C7 S1 176.9(2) . . . . ?
C5 C6 C7 S1 -2.3(4) . . . . ?
C9 S1 C7 C8 -89.2(4) . . . . ?
C9' S1 C7 C8 -112.3(11) . . . . ?
C9 S1 C7 C6 94.8(4) . . . . ?
C9' S1 C7 C6 71.7(11) . . . . ?
C1 N1 C8 C7 -0.2(4) . . . . ?
C6 C7 C8 N1 -0.1(3) . . . . ?
S1 C7 C8 N1 -176.8(2) . . . . ?
O1' B1 O1 C10 -75.4(11) . . . . ?
O2 B1 O1 C10 26.5(10) . . . . ?
O2' B1 O1 C10 13.6(10) . . . . ?
C5 B1 O1 C10 178.1(5) . . . . ?
O1' B1 O2 C11 4.2(14) . . . . ?
O2' B1 O2 C11 63(9) . . . . ?
O1 B1 O2 C11 -27.0(14) . . . . ?
C5 B1 O2 C11 -177.9(7) . . . . ?
B1 O1 C10 C11 -13.5(10) . . . . ?
B1 O1 C10 C14 -155.7(8) . . . . ?
B1 O1 C10 C15 93.6(7) . . . . ?
C14 C10 C11 C12 -82.8(19) . . . . ?
O1 C10 C11 C12 146.2(12) . . . . ?
C15 C10 C11 C12 38.5(16) . . . . ?
C14 C10 C11 O2 129.4(14) . . . . ?
O1 C10 C11 O2 -1.7(15) . . . . ?
C15 C10 C11 O2 -109.3(11) . . . . ?
C14 C10 C11 C13 36.3(16) . . . . ?
O1 C10 C11 C13 -94.7(9) . . . . ?
C15 C10 C11 C13 157.6(6) . . . . ?
B1 O2 C11 C10 17.4(17) . . . . ?
B1 O2 C11 C12 -134.8(12) . . . . ?
B1 O2 C11 C13 119.3(11) . . . . ?
O2 B1 O1' C10' -3.0(11) . . . . ?
O2' B1 O1' C10' -13.9(11) . . . . ?
O1 B1 O1' C10' 87.1(12) . . . . ?
C5 B1 O1' C10' 179.1(5) . . . . ?
O1' B1 O2' C11' 38.5(14) . . . . ?
O2 B1 O2' C11' -86(9) . . . . ?
O1 B1 O2' C11' 8.1(14) . . . . ?
C5 B1 O2' C11' -155.0(8) . . . . ?
B1 O1' C10' C14' -144.7(8) . . . . ?
B1 O1' C10' C11' -14.1(9) . . . . ?
B1 O1' C10' C15' 84.8(8) . . . . ?
B1 O2' C11' C12' -174.3(8) . . . . ?
B1 O2' C11' C10' -43.3(14) . . . . ?
B1 O2' C11' C13' 61.9(18) . . . . ?
C14' C10' C11' C12' -84.2(15) . . . . ?
O1' C10' C11' C12' 148.8(10) . . . . ?
C15' C10' C11' C12' 38.0(13) . . . . ?
C14' C10' C11' O2' 159.8(11) . . . . ?
O1' C10' C11' O2' 32.8(13) . . . . ?
C15' C10' C11' O2' -78.0(11) . . . . ?
C14' C10' C11' C13' 39.8(13) . . . . ?
O1' C10' C11' C13' -87.2(8) . . . . ?
C15' C10' C11' C13' 162.0(7) . . . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-4



