# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_d8v18370_0m
_database_code_depnum_ccdc_archive 'CCDC 2006801'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2020-05-31 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H34 B F2 N O2 S'
_chemical_formula_weight         485.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.1214(7)
_cell_length_b                   10.5552(2)
_cell_length_c                   17.3216(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.0720(10)
_cell_angle_gamma                90
_cell_volume                     5164.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      4.849
_cell_measurement_theta_max      54.649

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            37446
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5055
_reflns_number_gt                3929
_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)+(0.0825P)²+1.7784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5055
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_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 0.44844(2) 0.52581(5) 0.54594(3) 0.0535(2) Uani 1 1 d . . . . .
F1 F 0.44999(6) 0.71178(18) 0.44655(13) 0.1144(7) Uani 1 1 d . . . . .
F2 F 0.44432(7) 0.77003(15) 0.56216(16) 0.1285(8) Uani 1 1 d . . . . .
N1 N 0.32638(5) 0.44386(13) 0.56243(8) 0.0372(3) Uani 1 1 d . . . . .
O1 O 0.40214(4) 0.31861(12) 0.61087(8) 0.0484(3) Uani 1 1 d . . . . .
O2 O 0.34010(4) 0.20219(11) 0.53566(7) 0.0434(3) Uani 1 1 d . . . . .
B1 B 0.36299(7) 0.32246(18) 0.54348(12) 0.0395(4) Uani 1 1 d . . . . .
C1 C 0.28811(6) 0.45499(17) 0.48714(10) 0.0411(4) Uani 1 1 d . . . . .
H1 H 0.2614 0.3988 0.4876 0.049 Uiso 1 1 calc R U . . .
C2 C 0.27331(6) 0.59429(18) 0.48162(12) 0.0477(5) Uani 1 1 d . . . . .
H2A H 0.2475 0.6083 0.5070 0.057 Uiso 1 1 calc R U . . .
H2B H 0.2635 0.6214 0.4265 0.057 Uiso 1 1 calc R U . . .
C3 C 0.31793(7) 0.66557(17) 0.52568(12) 0.0483(5) Uani 1 1 d . . . . .
H3A H 0.3291 0.7212 0.4896 0.058 Uiso 1 1 calc R U . . .
H3B H 0.3116 0.7158 0.5688 0.058 Uiso 1 1 calc R U . . .
C4 C 0.35444(6) 0.56245(16) 0.55800(11) 0.0402(4) Uani 1 1 d . . . . .
H4 H 0.3743 0.5854 0.6103 0.048 Uiso 1 1 calc R U . . .
C5 C 0.38485(6) 0.52900(16) 0.49873(11) 0.0407(4) Uani 1 1 d . . . . .
H5 H 0.3789 0.5921 0.4560 0.049 Uiso 1 1 calc R U . . .
C6 C 0.36676(6) 0.39927(16) 0.46321(10) 0.0399(4) Uani 1 1 d . . . . .
C7 C 0.31359(6) 0.41649(18) 0.42217(11) 0.0444(4) Uani 1 1 d . . . . .
H7A H 0.3096 0.4818 0.3817 0.053 Uiso 1 1 calc R U . . .
H7B H 0.3005 0.3380 0.3970 0.053 Uiso 1 1 calc R U . . .
C8 C 0.31021(7) 0.42551(18) 0.63702(11) 0.0479(5) Uani 1 1 d . . . . .
H8A H 0.3381 0.4178 0.6807 0.058 Uiso 1 1 calc R U . . .
H8B H 0.2936 0.3452 0.6328 0.058 Uiso 1 1 calc R U . . .
C9 C 0.27866(7) 0.52504(18) 0.65967(11) 0.0484(5) Uani 1 1 d . . . . .
C10 C 0.22999(8) 0.5121(2) 0.63685(13) 0.0592(5) Uani 1 1 d . . . . .
H10 H 0.2168 0.4403 0.6090 0.071 Uiso 1 1 calc R U . . .
C11 C 0.20075(9) 0.6048(3) 0.65510(15) 0.0753(7) Uani 1 1 d . . . . .
H11 H 0.1681 0.5948 0.6396 0.090 Uiso 1 1 calc R U . . .
C12 C 0.21967(11) 0.7108(3) 0.69582(15) 0.0791(8) Uani 1 1 d . . . . .
H12 H 0.1999 0.7743 0.7065 0.095 Uiso 1 1 calc R U . . .
C13 C 0.26792(11) 0.7234(2) 0.72094(14) 0.0748(7) Uani 1 1 d . . . . .
H13 H 0.2808 0.7946 0.7497 0.090 Uiso 1 1 calc R U . . .
C14 C 0.29737(9) 0.6308(2) 0.70364(11) 0.0611(6) Uani 1 1 d . . . . .
H14 H 0.3300 0.6394 0.7216 0.073 Uiso 1 1 calc R U . . .
C15 C 0.39168(6) 0.34644(19) 0.40278(11) 0.0488(5) Uani 1 1 d . . . . .
C16 C 0.41341(8) 0.4233(3) 0.35701(13) 0.0659(6) Uani 1 1 d . . . . .
H16 H 0.4147 0.5103 0.3657 0.079 Uiso 1 1 calc R U . . .
C17 C 0.43332(9) 0.3728(3) 0.29853(15) 0.0856(8) Uani 1 1 d . . . . .
H17 H 0.4477 0.4262 0.2686 0.103 Uiso 1 1 calc R U . . .
C18 C 0.43198(10) 0.2464(4) 0.28490(18) 0.0989(10) Uani 1 1 d . . . . .
H18 H 0.4456 0.2126 0.2462 0.119 Uiso 1 1 calc R U . . .
C19 C 0.41018(11) 0.1682(3) 0.32886(18) 0.0928(9) Uani 1 1 d . . . . .
H19 H 0.4089 0.0813 0.3195 0.111 Uiso 1 1 calc R U . . .
C20 C 0.39020(9) 0.2183(2) 0.38667(14) 0.0672(6) Uani 1 1 d . . . . .
H20 H 0.3754 0.1643 0.4155 0.081 Uiso 1 1 calc R U . . .
C21 C 0.41255(6) 0.19016(18) 0.63453(12) 0.0514(5) Uani 1 1 d . . . . .
C22 C 0.36506(6) 0.11765(17) 0.59767(12) 0.0485(5) Uani 1 1 d . . . . .
C23 C 0.33451(8) 0.0958(2) 0.65632(14) 0.0634(6) Uani 1 1 d . . . . .
H23A H 0.3322 0.1731 0.6843 0.095 Uiso 1 1 calc R U . . .
H23B H 0.3486 0.0313 0.6937 0.095 Uiso 1 1 calc R U . . .
H23C H 0.3035 0.0692 0.6280 0.095 Uiso 1 1 calc R U . . .
C24 C 0.37134(9) -0.0084(2) 0.55945(17) 0.0745(7) Uani 1 1 d . . . . .
H24A H 0.3409 -0.0429 0.5345 0.112 Uiso 1 1 calc R U . . .
H24B H 0.3879 -0.0660 0.5995 0.112 Uiso 1 1 calc R U . . .
H24C H 0.3892 0.0040 0.5202 0.112 Uiso 1 1 calc R U . . .
C25 C 0.45383(8) 0.1488(2) 0.59999(19) 0.0829(8) Uani 1 1 d . . . . .
H25A H 0.4442 0.1518 0.5429 0.124 Uiso 1 1 calc R U . . .
H25B H 0.4630 0.0639 0.6168 0.124 Uiso 1 1 calc R U . . .
H25C H 0.4802 0.2048 0.6185 0.124 Uiso 1 1 calc R U . . .
C26 C 0.42810(9) 0.1875(3) 0.72458(15) 0.0821(8) Uani 1 1 d . . . . .
H26A H 0.4558 0.2392 0.7421 0.123 Uiso 1 1 calc R U . . .
H26B H 0.4353 0.1019 0.7423 0.123 Uiso 1 1 calc R U . . .
H26C H 0.4031 0.2196 0.7464 0.123 Uiso 1 1 calc R U . . .
C27 C 0.46440(9) 0.6808(2) 0.52453(19) 0.0741(7) Uani 1 1 d . . . . .
H27 H 0.4989 0.6891 0.5415 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C27 1.764(2) . ?
S1 C5 1.8337(17) . ?
F1 C27 1.354(3) . ?
F2 C27 1.356(3) . ?
N1 C8 1.492(2) . ?
N1 C1 1.500(2) . ?
N1 C4 1.507(2) . ?
N1 B1 1.748(2) . ?
O1 B1 1.420(2) . ?
O1 C21 1.427(2) . ?
O2 B1 1.425(2) . ?
O2 C22 1.449(2) . ?
B1 C6 1.636(3) . ?
C1 C2 1.529(2) . ?
C1 C7 1.545(2) . ?
C1 H1 0.9800 . ?
C2 C3 1.535(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.529(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.551(2) . ?
C4 H4 0.9800 . ?
C5 C6 1.541(2) . ?
C5 H5 0.9800 . ?
C6 C15 1.518(2) . ?
C6 C7 1.549(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.509(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.383(3) . ?
C9 C14 1.386(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.380(3) . ?
C15 C16 1.390(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.354(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.515(3) . ?
C21 C25 1.531(3) . ?
C21 C22 1.574(3) . ?
C22 C24 1.517(3) . ?
C22 C23 1.522(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?

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
C27 S1 C5 100.28(11) . . ?
C8 N1 C1 116.04(14) . . ?
C8 N1 C4 116.19(14) . . ?
C1 N1 C4 100.84(12) . . ?
C8 N1 B1 113.76(13) . . ?
C1 N1 B1 104.62(12) . . ?
C4 N1 B1 103.66(12) . . ?
B1 O1 C21 109.58(14) . . ?
B1 O2 C22 109.85(13) . . ?
O1 B1 O2 108.43(15) . . ?
O1 B1 C6 120.42(15) . . ?
O2 B1 C6 119.16(15) . . ?
O1 B1 N1 105.73(14) . . ?
O2 B1 N1 112.23(14) . . ?
C6 B1 N1 88.07(12) . . ?
N1 C1 C2 105.57(14) . . ?
N1 C1 C7 103.05(13) . . ?
C2 C1 C7 112.67(15) . . ?
N1 C1 H1 111.7 . . ?
C2 C1 H1 111.7 . . ?
C7 C1 H1 111.7 . . ?
C1 C2 C3 104.39(14) . . ?
C1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C4 C3 C2 105.21(15) . . ?
C4 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N1 C4 C3 105.81(14) . . ?
N1 C4 C5 104.40(13) . . ?
C3 C4 C5 112.20(15) . . ?
N1 C4 H4 111.4 . . ?
C3 C4 H4 111.4 . . ?
C5 C4 H4 111.4 . . ?
C6 C5 C4 105.77(13) . . ?
C6 C5 S1 111.84(11) . . ?
C4 C5 S1 112.72(12) . . ?
C6 C5 H5 108.8 . . ?
C4 C5 H5 108.8 . . ?
S1 C5 H5 108.8 . . ?
C15 C6 C5 115.31(14) . . ?
C15 C6 C7 108.58(14) . . ?
C5 C6 C7 106.60(14) . . ?
C15 C6 B1 123.11(15) . . ?
C5 C6 B1 100.85(14) . . ?
C7 C6 B1 100.49(13) . . ?
C1 C7 C6 107.44(13) . . ?
C1 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C1 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N1 C8 C9 118.38(15) . . ?
N1 C8 H8A 107.7 . . ?
C9 C8 H8A 107.7 . . ?
N1 C8 H8B 107.7 . . ?
C9 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C10 C9 C14 118.38(19) . . ?
C10 C9 C8 120.23(19) . . ?
C14 C9 C8 121.39(19) . . ?
C9 C10 C11 120.7(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.5(2) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C20 C15 C16 116.9(2) . . ?
C20 C15 C6 120.21(18) . . ?
C16 C15 C6 122.65(19) . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
O1 C21 C26 107.62(18) . . ?
O1 C21 C25 106.90(17) . . ?
C26 C21 C25 109.3(2) . . ?
O1 C21 C22 103.96(14) . . ?
C26 C21 C22 114.94(18) . . ?
C25 C21 C22 113.52(19) . . ?
O2 C22 C24 107.98(17) . . ?
O2 C22 C23 108.62(15) . . ?
C24 C22 C23 108.09(18) . . ?
O2 C22 C21 103.54(14) . . ?
C24 C22 C21 114.60(17) . . ?
C23 C22 C21 113.68(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C27 F2 104.3(2) . . ?
F1 C27 S1 113.59(18) . . ?
F2 C27 S1 112.11(18) . . ?
F1 C27 H27 108.9 . . ?
F2 C27 H27 108.9 . . ?
S1 C27 H27 108.9 . . ?

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
C21 O1 B1 O2 15.1(2) . . . . ?
C21 O1 B1 C6 -127.23(17) . . . . ?
C21 O1 B1 N1 135.61(14) . . . . ?
C22 O2 B1 O1 -1.14(19) . . . . ?
C22 O2 B1 C6 141.72(15) . . . . ?
C22 O2 B1 N1 -117.55(15) . . . . ?
C8 N1 B1 O1 -58.11(18) . . . . ?
C1 N1 B1 O1 174.27(13) . . . . ?
C4 N1 B1 O1 68.99(16) . . . . ?
C8 N1 B1 O2 59.91(19) . . . . ?
C1 N1 B1 O2 -67.70(17) . . . . ?
C4 N1 B1 O2 -172.98(14) . . . . ?
C8 N1 B1 C6 -179.23(14) . . . . ?
C1 N1 B1 C6 53.15(14) . . . . ?
C4 N1 B1 C6 -52.13(13) . . . . ?
C8 N1 C1 C2 84.54(17) . . . . ?
C4 N1 C1 C2 -41.88(16) . . . . ?
B1 N1 C1 C2 -149.25(13) . . . . ?
C8 N1 C1 C7 -157.08(14) . . . . ?
C4 N1 C1 C7 76.50(15) . . . . ?
B1 N1 C1 C7 -30.87(16) . . . . ?
N1 C1 C2 C3 28.36(18) . . . . ?
C7 C1 C2 C3 -83.38(18) . . . . ?
C1 C2 C3 C4 -3.39(19) . . . . ?
C8 N1 C4 C3 -86.77(17) . . . . ?
C1 N1 C4 C3 39.55(16) . . . . ?
B1 N1 C4 C3 147.67(14) . . . . ?
C8 N1 C4 C5 154.67(14) . . . . ?
C1 N1 C4 C5 -79.01(14) . . . . ?
B1 N1 C4 C5 29.11(15) . . . . ?
C2 C3 C4 N1 -22.55(18) . . . . ?
C2 C3 C4 C5 90.69(17) . . . . ?
N1 C4 C5 C6 8.22(17) . . . . ?
C3 C4 C5 C6 -105.88(16) . . . . ?
N1 C4 C5 S1 -114.28(12) . . . . ?
C3 C4 C5 S1 131.61(14) . . . . ?
C27 S1 C5 C6 145.84(15) . . . . ?
C27 S1 C5 C4 -95.13(15) . . . . ?
C4 C5 C6 C15 -179.93(14) . . . . ?
S1 C5 C6 C15 -56.87(18) . . . . ?
C4 C5 C6 C7 59.49(17) . . . . ?
S1 C5 C6 C7 -177.46(11) . . . . ?
C4 C5 C6 B1 -45.03(16) . . . . ?
S1 C5 C6 B1 78.03(14) . . . . ?
O1 B1 C6 C15 78.6(2) . . . . ?
O2 B1 C6 C15 -59.8(2) . . . . ?
N1 B1 C6 C15 -174.29(15) . . . . ?
O1 B1 C6 C5 -51.57(19) . . . . ?
O2 B1 C6 C5 170.06(14) . . . . ?
N1 B1 C6 C5 55.57(13) . . . . ?
O1 B1 C6 C7 -160.92(15) . . . . ?
O2 B1 C6 C7 60.71(18) . . . . ?
N1 B1 C6 C7 -53.78(13) . . . . ?
N1 C1 C7 C6 -6.04(18) . . . . ?
C2 C1 C7 C6 107.25(17) . . . . ?
C15 C6 C7 C1 173.39(15) . . . . ?
C5 C6 C7 C1 -61.80(17) . . . . ?
B1 C6 C7 C1 42.97(17) . . . . ?
C1 N1 C8 C9 -59.0(2) . . . . ?
C4 N1 C8 C9 59.3(2) . . . . ?
B1 N1 C8 C9 179.59(16) . . . . ?
N1 C8 C9 C10 93.3(2) . . . . ?
N1 C8 C9 C14 -86.9(2) . . . . ?
C14 C9 C10 C11 2.3(3) . . . . ?
C8 C9 C10 C11 -177.90(19) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 -2.1(4) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C13 C14 C9 1.0(3) . . . . ?
C10 C9 C14 C13 -2.9(3) . . . . ?
C8 C9 C14 C13 177.29(19) . . . . ?
C5 C6 C15 C20 158.70(18) . . . . ?
C7 C6 C15 C20 -81.8(2) . . . . ?
B1 C6 C15 C20 34.8(3) . . . . ?
C5 C6 C15 C16 -26.6(3) . . . . ?
C7 C6 C15 C16 92.9(2) . . . . ?
B1 C6 C15 C16 -150.42(19) . . . . ?
C20 C15 C16 C17 -0.9(3) . . . . ?
C6 C15 C16 C17 -175.8(2) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C16 C15 C20 C19 1.2(3) . . . . ?
C6 C15 C20 C19 176.3(2) . . . . ?
B1 O1 C21 C26 -143.79(18) . . . . ?
B1 O1 C21 C25 98.9(2) . . . . ?
B1 O1 C21 C22 -21.5(2) . . . . ?
B1 O2 C22 C24 -133.41(17) . . . . ?
B1 O2 C22 C23 109.61(18) . . . . ?
B1 O2 C22 C21 -11.52(19) . . . . ?
O1 C21 C22 O2 19.82(19) . . . . ?
C26 C21 C22 O2 137.18(19) . . . . ?
C25 C21 C22 O2 -95.95(19) . . . . ?
O1 C21 C22 C24 137.17(19) . . . . ?
C26 C21 C22 C24 -105.5(2) . . . . ?
C25 C21 C22 C24 21.4(3) . . . . ?
O1 C21 C22 C23 -97.83(18) . . . . ?
C26 C21 C22 C23 19.5(2) . . . . ?
C25 C21 C22 C23 146.39(19) . . . . ?
C5 S1 C27 F1 -51.99(19) . . . . ?
C5 S1 C27 F2 65.9(2) . . . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4

