# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_0635_151214_niist_mpe1bod_0m
_database_code_depnum_ccdc_archive 'CCDC 1523313'
_audit_update_record             
;
2016-12-19 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H34 B F2 N3 O4'
_chemical_formula_sum            'C37 H34 B F2 N3 O4'
_chemical_formula_weight         633.48
_chemical_absolute_configuration rm

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_HALL  '-P 1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1514(3)
_cell_length_b                   11.5496(3)
_cell_length_c                   14.0875(4)
_cell_angle_alpha                75.2910(10)
_cell_angle_beta                 76.2440(10)
_cell_angle_gamma                74.6950(10)
_cell_volume                     1664.09(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.95

_exptl_crystal_description       oval
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.265
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9780
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31516
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6535
_reflns_number_gt                4889
_reflns_threshold_expression     >2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0841P)²+0.3369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6535
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.68372(15) -0.19468(15) 0.14258(12) 0.0365(4) Uani 1 1 d . . .
C2 C 0.55405(16) -0.14955(15) 0.14860(13) 0.0387(4) Uani 1 1 d . . .
C3 C 0.47233(18) -0.03954(17) 0.17339(15) 0.0489(4) Uani 1 1 d . . .
C4 C 0.35238(18) -0.04733(18) 0.16979(16) 0.0541(5) Uani 1 1 d . . .
H4 H 0.2790 0.0116 0.1828 0.065 Uiso 1 1 calc R . .
C5 C 0.35819(16) -0.15724(17) 0.14360(14) 0.0457(4) Uani 1 1 d . . .
C6 C 0.74841(17) -0.49247(17) 0.09049(14) 0.0459(4) Uani 1 1 d . . .
C7 C 0.86991(18) -0.49114(17) 0.09892(15) 0.0506(5) Uani 1 1 d . . .
H7 H 0.9402 -0.5553 0.0928 0.061 Uiso 1 1 calc R . .
C8 C 0.86938(16) -0.37954(17) 0.11779(14) 0.0447(4) Uani 1 1 d . . .
C9 C 0.74274(15) -0.31066(15) 0.12110(12) 0.0367(4) Uani 1 1 d . . .
C10 C 0.5042(2) 0.0640(2) 0.2021(2) 0.0742(7) Uani 1 1 d . . .
H10A H 0.4276 0.1206 0.2224 0.111 Uiso 1 1 calc R . .
H10B H 0.5555 0.1056 0.1460 0.111 Uiso 1 1 calc R . .
H10C H 0.5497 0.0320 0.2564 0.111 Uiso 1 1 calc R . .
C11 C 0.25117(18) -0.2043(2) 0.13222(18) 0.0601(5) Uani 1 1 d . . .
H11A H 0.2646 -0.2173 0.0655 0.090 Uiso 1 1 calc R . .
H11B H 0.1735 -0.1454 0.1449 0.090 Uiso 1 1 calc R . .
H11C H 0.2466 -0.2803 0.1789 0.090 Uiso 1 1 calc R . .
C12 C 0.7044(2) -0.5941(2) 0.0716(2) 0.0691(6) Uani 1 1 d . . .
H12A H 0.6492 -0.6261 0.1303 0.104 Uiso 1 1 calc R . .
H12B H 0.7760 -0.6580 0.0555 0.104 Uiso 1 1 calc R . .
H12C H 0.6595 -0.5637 0.0168 0.104 Uiso 1 1 calc R . .
C13 C 0.98262(19) -0.3447(2) 0.1334(2) 0.0657(6) Uani 1 1 d . . .
H13A H 1.0567 -0.4070 0.1191 0.099 Uiso 1 1 calc R . .
H13B H 0.9708 -0.3370 0.2014 0.099 Uiso 1 1 calc R . .
H13C H 0.9928 -0.2679 0.0897 0.099 Uiso 1 1 calc R . .
C14 C 0.76136(15) -0.11802(15) 0.16064(13) 0.0390(4) Uani 1 1 d . . .
C15 C 0.7838(2) -0.1272(2) 0.25459(15) 0.0642(6) Uani 1 1 d . . .
H15 H 0.7526 -0.1844 0.3078 0.077 Uiso 1 1 calc R . .
C16 C 0.8520(2) -0.0526(2) 0.27048(17) 0.0737(7) Uani 1 1 d . . .
H16 H 0.8658 -0.0598 0.3345 0.088 Uiso 1 1 calc R . .
C17 C 0.90040(17) 0.03326(17) 0.19239(15) 0.0481(4) Uani 1 1 d . . .
C18 C 0.8800(2) 0.03976(18) 0.09876(16) 0.0554(5) Uani 1 1 d . . .
H18 H 0.9128 0.0955 0.0451 0.066 Uiso 1 1 calc R . .
C19 C 0.8115(2) -0.03493(18) 0.08266(15) 0.0543(5) Uani 1 1 d . . .
H19 H 0.7991 -0.0290 0.0185 0.065 Uiso 1 1 calc R . .
C20 C 0.96910(18) 0.11442(19) 0.20920(16) 0.0532(5) Uani 1 1 d . . .
C21 C 1.02299(18) 0.18218(17) 0.22296(16) 0.0515(5) Uani 1 1 d . . .
C22 C 1.08464(16) 0.26418(16) 0.24599(15) 0.0440(4) Uani 1 1 d . . .
C23 C 1.03886(17) 0.30846(17) 0.33425(15) 0.0489(5) Uani 1 1 d . . .
H23 H 0.9679 0.2851 0.3769 0.059 Uiso 1 1 calc R . .
C24 C 1.09526(17) 0.38526(17) 0.36001(14) 0.0476(4) Uani 1 1 d . . .
H24 H 1.0631 0.4130 0.4194 0.057 Uiso 1 1 calc R . .
C25 C 1.20163(15) 0.42138(15) 0.29593(13) 0.0378(4) Uani 1 1 d . . .
C26 C 1.24880(16) 0.37732(16) 0.20819(13) 0.0417(4) Uani 1 1 d . . .
H26 H 1.3204 0.3999 0.1659 0.050 Uiso 1 1 calc R . .
C27 C 1.19060(17) 0.30043(16) 0.18312(14) 0.0455(4) Uani 1 1 d . . .
H27 H 1.2226 0.2727 0.1237 0.055 Uiso 1 1 calc R . .
C28 C 1.21786(17) 0.57989(17) 0.37997(14) 0.0466(4) Uani 1 1 d . . .
C29 C 1.30912(17) 0.64700(16) 0.39242(13) 0.0419(4) Uani 1 1 d . . .
C30 C 1.25733(18) 0.76053(17) 0.41847(14) 0.0460(4) Uani 1 1 d . . .
H30 H 1.1708 0.7926 0.4244 0.055 Uiso 1 1 calc R . .
C31 C 1.33523(19) 0.82547(16) 0.43553(14) 0.0481(4) Uani 1 1 d . . .
C32 C 1.46443(18) 0.77589(17) 0.42983(14) 0.0468(4) Uani 1 1 d . . .
C33 C 1.51612(17) 0.66208(17) 0.40303(13) 0.0438(4) Uani 1 1 d . . .
C34 C 1.43818(17) 0.59784(16) 0.38405(13) 0.0425(4) Uani 1 1 d . . .
H34 H 1.4722 0.5222 0.3658 0.051 Uiso 1 1 calc R . .
C35 C 1.1681(3) 0.9959(2) 0.4602(2) 0.0844(8) Uani 1 1 d . . .
H35A H 1.1471 1.0023 0.3965 0.127 Uiso 1 1 calc R . .
H35B H 1.1532 1.0763 0.4738 0.127 Uiso 1 1 calc R . .
H35C H 1.1165 0.9481 0.5113 0.127 Uiso 1 1 calc R . .
C36 C 1.5545(4) 0.8236(3) 0.5456(3) 0.1128(12) Uani 1 1 d . . .
H36A H 1.4730 0.8275 0.5882 0.169 Uiso 1 1 calc R . .
H36B H 1.5920 0.8862 0.5526 0.169 Uiso 1 1 calc R . .
H36C H 1.6079 0.7446 0.5640 0.169 Uiso 1 1 calc R . .
C37 C 1.7035(2) 0.5130(2) 0.36349(16) 0.0614(5) Uani 1 1 d . . .
H37A H 1.6710 0.4455 0.4076 0.092 Uiso 1 1 calc R . .
H37B H 1.7930 0.4981 0.3611 0.092 Uiso 1 1 calc R . .
H37C H 1.6876 0.5213 0.2978 0.092 Uiso 1 1 calc R . .
N1 N 0.67132(13) -0.38356(13) 0.10359(10) 0.0384(3) Uani 1 1 d . . .
N2 N 0.47948(13) -0.21972(13) 0.13054(11) 0.0390(3) Uani 1 1 d . . .
N3 N 1.26561(13) 0.49818(14) 0.31860(11) 0.0431(4) Uani 1 1 d . . .
H3 H 1.3437 0.4928 0.2905 0.052 Uiso 1 1 calc R . .
O1 O 1.10832(14) 0.59807(17) 0.42299(14) 0.0806(6) Uani 1 1 d . . .
O2 O 1.29506(15) 0.93899(13) 0.45876(13) 0.0698(4) Uani 1 1 d . . .
O3 O 1.54073(15) 0.84226(14) 0.44523(12) 0.0659(4) Uani 1 1 d . . .
O4 O 1.64289(13) 0.62257(14) 0.39895(11) 0.0597(4) Uani 1 1 d . . .
B1 B 0.53095(18) -0.34214(18) 0.09457(14) 0.0382(4) Uani 1 1 d . . .
F1 F 0.46499(10) -0.43053(10) 0.15402(9) 0.0560(3) Uani 1 1 d . . .
F2 F 0.51796(11) -0.32658(12) -0.00346(8) 0.0618(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.391(2) . ?
C1 C9 1.402(2) . ?
C1 C14 1.491(2) . ?
C2 N2 1.405(2) . ?
C2 C3 1.425(2) . ?
C3 C4 1.378(3) . ?
C3 C10 1.503(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9300 . ?
C5 N2 1.348(2) . ?
C5 C11 1.491(3) . ?
C6 N1 1.352(2) . ?
C6 C7 1.392(3) . ?
C6 C12 1.488(3) . ?
C7 C8 1.379(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.423(2) . ?
C8 C13 1.500(3) . ?
C9 N1 1.399(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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 C19 1.377(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(3) . ?
C17 C20 1.449(2) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.180(3) . ?
C21 C22 1.442(2) . ?
C22 C27 1.390(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.371(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(2) . ?
C25 N3 1.409(2) . ?
C26 C27 1.381(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O1 1.217(2) . ?
C28 N3 1.361(2) . ?
C28 C29 1.496(2) . ?
C29 C34 1.389(3) . ?
C29 C30 1.390(3) . ?
C30 C31 1.382(3) . ?
C30 H30 0.9300 . ?
C31 O2 1.366(2) . ?
C31 C32 1.394(3) . ?
C32 O3 1.369(2) . ?
C32 C33 1.397(3) . ?
C33 O4 1.358(2) . ?
C33 C34 1.389(2) . ?
C34 H34 0.9300 . ?
C35 O2 1.392(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O3 1.414(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O4 1.420(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N1 B1 1.537(2) . ?
N2 B1 1.544(2) . ?
N3 H3 0.8600 . ?
B1 F2 1.384(2) . ?
B1 F1 1.398(2) . ?

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
C2 C1 C9 121.72(14) . . ?
C2 C1 C14 118.98(15) . . ?
C9 C1 C14 119.30(14) . . ?
C1 C2 N2 119.85(15) . . ?
C1 C2 C3 132.31(16) . . ?
N2 C2 C3 107.82(14) . . ?
C4 C3 C2 105.83(16) . . ?
C4 C3 C10 125.13(18) . . ?
C2 C3 C10 129.00(17) . . ?
C3 C4 C5 109.33(17) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 H4 125.3 . . ?
N2 C5 C4 109.02(16) . . ?
N2 C5 C11 123.32(17) . . ?
C4 C5 C11 127.65(18) . . ?
N1 C6 C7 108.70(16) . . ?
N1 C6 C12 123.40(17) . . ?
C7 C6 C12 127.90(18) . . ?
C8 C7 C6 109.15(16) . . ?
C8 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
C7 C8 C9 106.10(15) . . ?
C7 C8 C13 124.69(18) . . ?
C9 C8 C13 129.20(17) . . ?
N1 C9 C1 120.02(14) . . ?
N1 C9 C8 107.67(14) . . ?
C1 C9 C8 132.21(15) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.51(16) . . ?
C19 C14 C1 120.02(16) . . ?
C15 C14 C1 121.46(16) . . ?
C16 C15 C14 120.65(19) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 117.86(17) . . ?
C18 C17 C20 120.88(18) . . ?
C16 C17 C20 121.25(18) . . ?
C17 C18 C19 121.20(18) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 120.72(18) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C17 178.8(2) . . ?
C20 C21 C22 176.5(2) . . ?
C27 C22 C23 118.06(16) . . ?
C27 C22 C21 121.95(17) . . ?
C23 C22 C21 119.98(16) . . ?
C24 C23 C22 122.11(16) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 119.27(17) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 119.25(15) . . ?
C26 C25 N3 118.45(14) . . ?
C24 C25 N3 122.27(15) . . ?
C27 C26 C25 120.76(15) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C22 120.53(17) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
O1 C28 N3 123.02(16) . . ?
O1 C28 C29 121.21(16) . . ?
N3 C28 C29 115.77(15) . . ?
C34 C29 C30 120.67(16) . . ?
C34 C29 C28 122.90(16) . . ?
C30 C29 C28 116.34(16) . . ?
C31 C30 C29 119.61(17) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
O2 C31 C30 124.51(18) . . ?
O2 C31 C32 115.17(16) . . ?
C30 C31 C32 120.31(17) . . ?
O3 C32 C31 119.62(17) . . ?
O3 C32 C33 120.48(17) . . ?
C31 C32 C33 119.80(16) . . ?
O4 C33 C34 125.05(17) . . ?
O4 C33 C32 115.09(16) . . ?
C34 C33 C32 119.85(17) . . ?
C33 C34 C29 119.70(16) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6 N1 C9 108.38(14) . . ?
C6 N1 B1 126.46(14) . . ?
C9 N1 B1 125.07(14) . . ?
C5 N2 C2 107.99(14) . . ?
C5 N2 B1 126.79(14) . . ?
C2 N2 B1 125.07(13) . . ?
C28 N3 C25 127.38(14) . . ?
C28 N3 H3 116.3 . . ?
C25 N3 H3 116.3 . . ?
C31 O2 C35 117.69(17) . . ?
C32 O3 C36 114.81(18) . . ?
C33 O4 C37 118.07(15) . . ?
F2 B1 F1 108.71(14) . . ?
F2 B1 N1 110.36(14) . . ?
F1 B1 N1 109.87(15) . . ?
F2 B1 N2 110.42(15) . . ?
F1 B1 N2 110.35(14) . . ?
N1 B1 N2 107.12(13) . . ?

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
C9 C1 C2 N2 -1.6(2) . . . . ?
C14 C1 C2 N2 179.17(14) . . . . ?
C9 C1 C2 C3 176.64(18) . . . . ?
C14 C1 C2 C3 -2.6(3) . . . . ?
C1 C2 C3 C4 -178.15(19) . . . . ?
N2 C2 C3 C4 0.2(2) . . . . ?
C1 C2 C3 C10 -0.4(4) . . . . ?
N2 C2 C3 C10 177.9(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C10 C3 C4 C5 -178.0(2) . . . . ?
C3 C4 C5 N2 0.1(2) . . . . ?
C3 C4 C5 C11 179.16(19) . . . . ?
N1 C6 C7 C8 0.1(2) . . . . ?
C12 C6 C7 C8 -179.2(2) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
C6 C7 C8 C13 178.81(19) . . . . ?
C2 C1 C9 N1 1.0(2) . . . . ?
C14 C1 C9 N1 -179.76(14) . . . . ?
C2 C1 C9 C8 -174.96(17) . . . . ?
C14 C1 C9 C8 4.3(3) . . . . ?
C7 C8 C9 N1 -0.2(2) . . . . ?
C13 C8 C9 N1 -178.88(19) . . . . ?
C7 C8 C9 C1 176.07(18) . . . . ?
C13 C8 C9 C1 -2.6(3) . . . . ?
C2 C1 C14 C19 -88.5(2) . . . . ?
C9 C1 C14 C19 92.2(2) . . . . ?
C2 C1 C14 C15 90.9(2) . . . . ?
C9 C1 C14 C15 -88.4(2) . . . . ?
C19 C14 C15 C16 1.7(4) . . . . ?
C1 C14 C15 C16 -177.7(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C15 C16 C17 C20 178.2(2) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
C20 C17 C18 C19 -178.1(2) . . . . ?
C15 C14 C19 C18 -1.7(3) . . . . ?
C1 C14 C19 C18 177.76(19) . . . . ?
C17 C18 C19 C14 0.2(3) . . . . ?
C18 C17 C20 C21 82(11) . . . . ?
C16 C17 C20 C21 -97(11) . . . . ?
C17 C20 C21 C22 71(12) . . . . ?
C20 C21 C22 C27 167(3) . . . . ?
C20 C21 C22 C23 -12(3) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 179.11(18) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C23 C24 C25 N3 -178.78(17) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
N3 C25 C26 C27 179.14(16) . . . . ?
C25 C26 C27 C22 -0.9(3) . . . . ?
C23 C22 C27 C26 0.4(3) . . . . ?
C21 C22 C27 C26 -178.83(17) . . . . ?
O1 C28 C29 C34 151.0(2) . . . . ?
N3 C28 C29 C34 -28.6(3) . . . . ?
O1 C28 C29 C30 -25.6(3) . . . . ?
N3 C28 C29 C30 154.71(17) . . . . ?
C34 C29 C30 C31 0.5(3) . . . . ?
C28 C29 C30 C31 177.19(16) . . . . ?
C29 C30 C31 O2 178.11(18) . . . . ?
C29 C30 C31 C32 -2.1(3) . . . . ?
O2 C31 C32 O3 -1.3(3) . . . . ?
C30 C31 C32 O3 178.87(17) . . . . ?
O2 C31 C32 C33 -177.70(17) . . . . ?
C30 C31 C32 C33 2.4(3) . . . . ?
O3 C32 C33 O4 3.1(3) . . . . ?
C31 C32 C33 O4 179.51(16) . . . . ?
O3 C32 C33 C34 -177.63(16) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
O4 C33 C34 C29 178.83(16) . . . . ?
C32 C33 C34 C29 -0.4(3) . . . . ?
C30 C29 C34 C33 0.7(3) . . . . ?
C28 C29 C34 C33 -175.77(16) . . . . ?
C7 C6 N1 C9 -0.2(2) . . . . ?
C12 C6 N1 C9 179.10(19) . . . . ?
C7 C6 N1 B1 176.25(16) . . . . ?
C12 C6 N1 B1 -4.4(3) . . . . ?
C1 C9 N1 C6 -176.54(15) . . . . ?
C8 C9 N1 C6 0.30(19) . . . . ?
C1 C9 N1 B1 6.9(2) . . . . ?
C8 C9 N1 B1 -176.25(15) . . . . ?
C4 C5 N2 C2 0.1(2) . . . . ?
C11 C5 N2 C2 -179.08(17) . . . . ?
C4 C5 N2 B1 -175.77(16) . . . . ?
C11 C5 N2 B1 5.1(3) . . . . ?
C1 C2 N2 C5 178.43(15) . . . . ?
C3 C2 N2 C5 -0.2(2) . . . . ?
C1 C2 N2 B1 -5.7(2) . . . . ?
C3 C2 N2 B1 175.75(16) . . . . ?
O1 C28 N3 C25 -1.3(3) . . . . ?
C29 C28 N3 C25 178.34(16) . . . . ?
C26 C25 N3 C28 157.68(19) . . . . ?
C24 C25 N3 C28 -24.4(3) . . . . ?
C30 C31 O2 C35 -3.5(3) . . . . ?
C32 C31 O2 C35 176.6(2) . . . . ?
C31 C32 O3 C36 89.9(3) . . . . ?
C33 C32 O3 C36 -93.7(3) . . . . ?
C34 C33 O4 C37 6.4(3) . . . . ?
C32 C33 O4 C37 -174.41(17) . . . . ?
C6 N1 B1 F2 -67.6(2) . . . . ?
C9 N1 B1 F2 108.28(17) . . . . ?
C6 N1 B1 F1 52.2(2) . . . . ?
C9 N1 B1 F1 -131.85(16) . . . . ?
C6 N1 B1 N2 172.11(15) . . . . ?
C9 N1 B1 N2 -12.0(2) . . . . ?
C5 N2 B1 F2 66.3(2) . . . . ?
C2 N2 B1 F2 -108.86(17) . . . . ?
C5 N2 B1 F1 -53.9(2) . . . . ?
C2 N2 B1 F1 130.93(16) . . . . ?
C5 N2 B1 N1 -173.50(15) . . . . ?
C2 N2 B1 N1 11.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H24 O1 0.93 2.34 2.865(2) 115.7 .
C24 H24 O1 0.93 2.56 3.362(2) 144.3 2_766
C36 H36B O2 0.96 2.60 3.554(3) 171.0 2_876
N3 H3 F1 0.86 2.20 2.9227(17) 141.6 1_665

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.139
