# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1035997'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H22 B F N2'
_chemical_formula_moiety         'C15 H22 B F N2'
_chemical_formula_weight         260.16
_chemical_melting_point          383-384

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.486(7)
_cell_length_b                   9.564(9)
_cell_length_c                   10.597(11)
_cell_angle_alpha                75.80(4)
_cell_angle_beta                 76.99(4)
_cell_angle_gamma                75.35(4)
_cell_volume                     700.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1743
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280.00
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.991

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            11219
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3173
_reflns_number_gt                2008
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1194
_refine_ls_wR_factor_ref         0.1989
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3173
_refine_ls_number_parameters     172
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0408P)²+0.3862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
F1 F 1.4882(3) 1.1633(3) 0.5527(3) 0.0753(8) Uani 1.0 2 d . . .
N1 N 1.0417(4) 1.0827(3) 0.7234(3) 0.0327(7) Uani 1.0 2 d . . .
N2 N 0.7562(4) 1.2213(3) 0.7794(3) 0.0434(8) Uani 1.0 2 d . . .
C1 C 1.2256(5) 1.0664(4) 0.6666(4) 0.0431(9) Uani 1.0 2 d . . .
C2 C 1.3035(5) 1.1854(5) 0.6096(4) 0.0459(10) Uani 1.0 2 d . . .
C3 C 1.1996(6) 1.3264(5) 0.6096(4) 0.0506(11) Uani 1.0 2 d . . .
C4 C 1.0150(6) 1.3458(4) 0.6654(4) 0.0423(9) Uani 1.0 2 d . . .
C5 C 0.9352(5) 1.2218(4) 0.7225(4) 0.0344(8) Uani 1.0 2 d . . .
C6 C 0.6129(6) 1.3552(4) 0.7853(5) 0.0588(12) Uani 1.0 2 d . . .
C7 C 0.7193(5) 1.0752(4) 0.8368(4) 0.0429(9) Uani 1.0 2 d . . .
C8 C 0.9939(5) 0.8353(4) 0.9129(4) 0.0383(9) Uani 1.0 2 d . . .
C9 C 1.1850(5) 0.7387(4) 0.8683(4) 0.0503(11) Uani 1.0 2 d . . .
C10 C 1.1994(5) 0.6733(4) 0.7450(4) 0.0512(11) Uani 1.0 2 d . . .
C11 C 1.0893(5) 0.7713(4) 0.6374(4) 0.0436(10) Uani 1.0 2 d . . .
C12 C 0.8983(5) 0.8657(4) 0.6859(4) 0.0352(8) Uani 1.0 2 d . . .
C13 C 0.7483(5) 0.7726(4) 0.7521(4) 0.0469(10) Uani 1.0 2 d . . .
C14 C 0.7841(6) 0.6706(4) 0.8851(4) 0.0487(10) Uani 1.0 2 d . . .
C15 C 0.8409(6) 0.7446(4) 0.9786(4) 0.0474(10) Uani 1.0 2 d . . .
B1 B 0.9127(5) 0.9577(4) 0.7927(4) 0.0319(9) Uani 1.0 2 d . . .
H1 H 1.2993 0.9721 0.6668 0.0517 Uiso 1.0 2 calc R . .
H2 H 1.2548 1.4073 0.5718 0.0607 Uiso 1.0 2 calc R . .
H3 H 0.9424 1.4403 0.6659 0.0508 Uiso 1.0 2 calc R . .
H4B H 0.6032 1.4101 0.6973 0.0706 Uiso 1.0 2 calc R . .
H5C H 0.6463 1.4141 0.8344 0.0706 Uiso 1.0 2 calc R . .
H6A H 0.4947 1.3300 0.8283 0.0706 Uiso 1.0 2 calc R . .
H7A H 0.6156 1.0609 0.8040 0.0514 Uiso 1.0 2 calc R . .
H8B H 0.6879 1.0617 0.9324 0.0514 Uiso 1.0 2 calc R . .
H9 H 1.0093 0.8869 0.9777 0.0459 Uiso 1.0 2 calc R . .
H10B H 1.2142 0.6579 0.9413 0.0604 Uiso 1.0 2 calc R . .
H11A H 1.2799 0.7973 0.8495 0.0604 Uiso 1.0 2 calc R . .
H12A H 1.3305 0.6501 0.7052 0.0614 Uiso 1.0 2 calc R . .
H13B H 1.1562 0.5812 0.7746 0.0614 Uiso 1.0 2 calc R . .
H14B H 1.0690 0.7084 0.5851 0.0523 Uiso 1.0 2 calc R . .
H15A H 1.1667 0.8367 0.5793 0.0523 Uiso 1.0 2 calc R . .
H16 H 0.8546 0.9365 0.6095 0.0422 Uiso 1.0 2 calc R . .
H17B H 0.6272 0.8389 0.7663 0.0563 Uiso 1.0 2 calc R . .
H18A H 0.7422 0.7128 0.6920 0.0563 Uiso 1.0 2 calc R . .
H19B H 0.6711 0.6347 0.9290 0.0584 Uiso 1.0 2 calc R . .
H20A H 0.8824 0.5860 0.8679 0.0584 Uiso 1.0 2 calc R . .
H21A H 0.8859 0.6689 1.0506 0.0569 Uiso 1.0 2 calc R . .
H22B H 0.7304 0.8093 1.0163 0.0569 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
F1 C2 1.364(5) yes . .
N1 C1 1.359(5) yes . .
N1 C5 1.366(4) yes . .
N1 B1 1.653(5) yes . .
N2 C5 1.340(5) yes . .
N2 C6 1.452(5) yes . .
N2 C7 1.450(5) yes . .
C1 C2 1.356(6) yes . .
C2 C3 1.376(6) yes . .
C3 C4 1.360(6) yes . .
C4 C5 1.405(6) yes . .
C7 B1 1.645(5) yes . .
C8 C9 1.538(5) yes . .
C8 C15 1.549(6) yes . .
C8 B1 1.618(5) yes . .
C9 C10 1.553(7) yes . .
C10 C11 1.538(6) yes . .
C11 C12 1.538(5) yes . .
C12 C13 1.546(6) yes . .
C12 B1 1.631(6) yes . .
C13 C14 1.540(5) yes . .
C14 C15 1.532(7) yes . .
C1 H1 0.930 no . .
C3 H2 0.930 no . .
C4 H3 0.930 no . .
C6 H4B 0.960 no . .
C6 H5C 0.960 no . .
C6 H6A 0.960 no . .
C7 H7A 0.970 no . .
C7 H8B 0.970 no . .
C8 H9 0.980 no . .
C9 H10B 0.970 no . .
C9 H11A 0.970 no . .
C10 H12A 0.970 no . .
C10 H13B 0.970 no . .
C11 H14B 0.970 no . .
C11 H15A 0.970 no . .
C12 H16 0.980 no . .
C13 H17B 0.970 no . .
C13 H18A 0.970 no . .
C14 H19B 0.970 no . .
C14 H20A 0.970 no . .
C15 H21A 0.970 no . .
C15 H22B 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 N1 C5 118.8(3) yes . . .
C1 N1 B1 130.4(3) yes . . .
C5 N1 B1 110.7(3) yes . . .
C5 N2 C6 123.0(3) yes . . .
C5 N2 C7 114.0(3) yes . . .
C6 N2 C7 123.0(3) yes . . .
N1 C1 C2 121.0(4) yes . . .
F1 C2 C1 118.8(4) yes . . .
F1 C2 C3 120.1(4) yes . . .
C1 C2 C3 121.1(4) yes . . .
C2 C3 C4 119.1(4) yes . . .
C3 C4 C5 119.4(4) yes . . .
N1 C5 N2 112.4(3) yes . . .
N1 C5 C4 120.6(3) yes . . .
N2 C5 C4 127.0(3) yes . . .
N2 C7 B1 106.3(3) yes . . .
C9 C8 C15 112.8(3) yes . . .
C9 C8 B1 113.1(3) yes . . .
C15 C8 B1 106.4(3) yes . . .
C8 C9 C10 115.6(4) yes . . .
C9 C10 C11 116.3(3) yes . . .
C10 C11 C12 116.3(3) yes . . .
C11 C12 C13 112.6(3) yes . . .
C11 C12 B1 112.0(3) yes . . .
C13 C12 B1 107.3(3) yes . . .
C12 C13 C14 114.4(4) yes . . .
C13 C14 C15 114.1(4) yes . . .
C8 C15 C14 114.6(3) yes . . .
N1 B1 C7 96.0(3) yes . . .
N1 B1 C8 114.0(3) yes . . .
N1 B1 C12 111.2(3) yes . . .
C7 B1 C8 115.2(3) yes . . .
C7 B1 C12 114.8(4) yes . . .
C8 B1 C12 105.7(3) yes . . .
N1 C1 H1 119.476 no . . .
C2 C1 H1 119.476 no . . .
C2 C3 H2 120.469 no . . .
C4 C3 H2 120.459 no . . .
C3 C4 H3 120.307 no . . .
C5 C4 H3 120.311 no . . .
N2 C6 H4B 109.469 no . . .
N2 C6 H5C 109.471 no . . .
N2 C6 H6A 109.470 no . . .
H4B C6 H5C 109.472 no . . .
H4B C6 H6A 109.474 no . . .
H5C C6 H6A 109.472 no . . .
N2 C7 H7A 110.459 no . . .
N2 C7 H8B 110.469 no . . .
B1 C7 H7A 110.456 no . . .
B1 C7 H8B 110.460 no . . .
H7A C7 H8B 108.649 no . . .
C9 C8 H9 108.086 no . . .
C15 C8 H9 108.093 no . . .
B1 C8 H9 108.092 no . . .
C8 C9 H10B 108.372 no . . .
C8 C9 H11A 108.375 no . . .
C10 C9 H10B 108.373 no . . .
C10 C9 H11A 108.371 no . . .
H10B C9 H11A 107.439 no . . .
C9 C10 H12A 108.213 no . . .
C9 C10 H13B 108.210 no . . .
C11 C10 H12A 108.199 no . . .
C11 C10 H13B 108.199 no . . .
H12A C10 H13B 107.354 no . . .
C10 C11 H14B 108.215 no . . .
C10 C11 H15A 108.210 no . . .
C12 C11 H14B 108.209 no . . .
C12 C11 H15A 108.207 no . . .
H14B C11 H15A 107.359 no . . .
C11 C12 H16 108.268 no . . .
C13 C12 H16 108.263 no . . .
B1 C12 H16 108.269 no . . .
C12 C13 H17B 108.658 no . . .
C12 C13 H18A 108.662 no . . .
C14 C13 H17B 108.658 no . . .
C14 C13 H18A 108.661 no . . .
H17B C13 H18A 107.600 no . . .
C13 C14 H19B 108.725 no . . .
C13 C14 H20A 108.720 no . . .
C15 C14 H19B 108.723 no . . .
C15 C14 H20A 108.726 no . . .
H19B C14 H20A 107.629 no . . .
C8 C15 H21A 108.614 no . . .
C8 C15 H22B 108.612 no . . .
C14 C15 H21A 108.612 no . . .
C14 C15 H22B 108.614 no . . .
H21A C15 H22B 107.569 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 C5 N2 178.7(3) no . . . .
C1 N1 C5 C4 -0.9(5) no . . . .
C5 N1 C1 C2 -0.0(6) no . . . .
C1 N1 B1 C7 177.8(4) no . . . .
C1 N1 B1 C8 56.8(5) no . . . .
C1 N1 B1 C12 -62.6(5) no . . . .
B1 N1 C1 C2 177.1(3) no . . . .
C5 N1 B1 C7 -4.9(4) no . . . .
C5 N1 B1 C8 -125.9(3) no . . . .
C5 N1 B1 C12 114.7(3) no . . . .
B1 N1 C5 N2 1.1(4) no . . . .
B1 N1 C5 C4 -178.6(3) no . . . .
C6 N2 C5 N1 -177.1(4) no . . . .
C6 N2 C5 C4 2.5(6) no . . . .
C5 N2 C7 B1 -7.3(5) no . . . .
C7 N2 C5 N1 4.1(5) no . . . .
C7 N2 C5 C4 -176.3(4) no . . . .
C6 N2 C7 B1 173.9(4) no . . . .
N1 C1 C2 F1 -179.3(4) no . . . .
N1 C1 C2 C3 1.2(6) no . . . .
F1 C2 C3 C4 179.2(4) no . . . .
C1 C2 C3 C4 -1.3(7) no . . . .
C2 C3 C4 C5 0.4(6) no . . . .
C3 C4 C5 N1 0.7(6) no . . . .
C3 C4 C5 N2 -178.8(4) no . . . .
N2 C7 B1 N1 6.7(4) no . . . .
N2 C7 B1 C8 126.9(4) no . . . .
N2 C7 B1 C12 -110.0(4) no . . . .
C9 C8 C15 C14 -67.1(4) no . . . .
C15 C8 C9 C10 72.6(4) no . . . .
C9 C8 B1 N1 -64.3(4) no . . . .
C9 C8 B1 C7 -174.0(3) no . . . .
C9 C8 B1 C12 58.1(4) no . . . .
B1 C8 C9 C10 -48.3(5) no . . . .
C15 C8 B1 N1 171.2(3) no . . . .
C15 C8 B1 C7 61.5(4) no . . . .
C15 C8 B1 C12 -66.3(3) no . . . .
B1 C8 C15 C14 57.6(4) no . . . .
C8 C9 C10 C11 35.4(5) no . . . .
C9 C10 C11 C12 -36.5(5) no . . . .
C10 C11 C12 C13 -71.5(5) no . . . .
C10 C11 C12 B1 49.6(4) no . . . .
C11 C12 C13 C14 68.3(4) no . . . .
C11 C12 B1 N1 65.9(3) no . . . .
C11 C12 B1 C7 173.6(3) no . . . .
C11 C12 B1 C8 -58.3(3) no . . . .
C13 C12 B1 N1 -170.0(3) no . . . .
C13 C12 B1 C7 -62.3(3) no . . . .
C13 C12 B1 C8 65.8(3) no . . . .
B1 C12 C13 C14 -55.4(4) no . . . .
C12 C13 C14 C15 45.2(4) no . . . .
C13 C14 C15 C8 -46.5(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 N1 3.597(5) no . .
N1 C3 2.767(6) no . .
N1 C9 3.288(5) no . .
N1 C11 3.237(6) no . .
N2 C1 3.510(5) no . .
C1 C4 2.737(6) no . .
C1 C8 3.431(6) no . .
C1 C9 3.374(6) no . .
C1 C11 3.336(7) no . .
C1 C12 3.419(7) no . .
C2 C5 2.718(6) no . .
C4 C6 2.980(6) no . .
C7 C13 3.177(7) no . .
C7 C15 3.148(6) no . .
C8 C11 3.020(6) no . .
C8 C13 3.018(7) no . .
C9 C12 3.035(6) no . .
C9 C14 3.187(7) no . .
C10 C13 3.257(6) no . .
C10 C14 3.133(6) no . .
C10 C15 3.272(6) no . .
C10 B1 3.081(6) no . .
C11 C14 3.195(6) no . .
C12 C15 3.006(6) no . .
C14 B1 3.003(6) no . .
F1 F1 3.518(5) no . 2_876
F1 C1 3.563(6) no . 2_876
F1 C11 3.460(5) no . 2_876
C1 F1 3.563(6) no . 2_876
C11 F1 3.460(5) no . 2_876
F1 H1 2.5016 no . .
F1 H2 2.5595 no . .
N1 H3 3.2431 no . .
N1 H7A 3.1576 no . .
N1 H8B 3.0604 no . .
N1 H9 2.8785 no . .
N1 H11A 3.0396 no . .
N1 H15A 2.9576 no . .
N1 H16 2.8209 no . .
N2 H3 2.6948 no . .
N2 H16 3.4639 no . .
C1 H2 3.2160 no . .
C1 H9 3.5585 no . .
C1 H11A 2.8150 no . .
C1 H15A 2.7468 no . .
C1 H16 3.5354 no . .
C2 H3 3.2036 no . .
C3 H1 3.2127 no . .
C4 H4B 2.9446 no . .
C4 H5C 2.9474 no . .
C5 H1 3.1869 no . .
C5 H2 3.2340 no . .
C5 H4B 2.6996 no . .
C5 H5C 2.7142 no . .
C5 H6A 3.2216 no . .
C5 H7A 3.0198 no . .
C5 H8B 2.9372 no . .
C5 H16 3.4652 no . .
C6 H3 2.7295 no . .
C6 H7A 2.7684 no . .
C6 H8B 2.8414 no . .
C7 H4B 3.1697 no . .
C7 H5C 3.1424 no . .
C7 H6A 2.5810 no . .
C7 H9 2.8895 no . .
C7 H16 2.8947 no . .
C7 H17B 2.8264 no . .
C7 H22B 2.7718 no . .
C8 H1 3.3003 no . .
C8 H7A 3.3418 no . .
C8 H8B 2.7342 no . .
C8 H12A 3.3893 no . .
C8 H13B 2.9964 no . .
C8 H15A 3.4772 no . .
C8 H16 3.4400 no . .
C8 H17B 3.4346 no . .
C8 H19B 3.3983 no . .
C8 H20A 2.8900 no . .
C9 H1 2.8421 no . .
C9 H14B 3.4021 no . .
C9 H15A 2.9980 no . .
C9 H20A 2.9914 no . .
C9 H21A 2.7149 no . .
C9 H22B 3.3846 no . .
C10 H1 3.0089 no . .
C10 H9 3.4206 no . .
C10 H16 3.4161 no . .
C10 H18A 3.5038 no . .
C10 H20A 2.6647 no . .
C10 H21A 3.5436 no . .
C11 H1 2.8809 no . .
C11 H10B 3.3977 no . .
C11 H11A 3.0082 no . .
C11 H17B 3.3801 no . .
C11 H18A 2.7009 no . .
C11 H20A 3.0104 no . .
C12 H1 3.3550 no . .
C12 H7A 2.7359 no . .
C12 H8B 3.4453 no . .
C12 H9 3.4412 no . .
C12 H11A 3.5103 no . .
C12 H12A 3.3878 no . .
C12 H13B 2.9859 no . .
C12 H19B 3.3977 no . .
C12 H20A 2.9005 no . .
C12 H22B 3.4009 no . .
C13 H7A 2.8282 no . .
C13 H13B 3.1652 no . .
C13 H14B 2.6739 no . .
C13 H15A 3.3732 no . .
C13 H21A 3.3847 no . .
C13 H22B 2.8753 no . .
C14 H7A 3.5766 no . .
C14 H9 3.4046 no . .
C14 H10B 3.3712 no . .
C14 H13B 2.7716 no . .
C14 H14B 3.4002 no . .
C14 H16 3.4080 no . .
C15 H7A 3.3909 no . .
C15 H8B 2.9182 no . .
C15 H10B 2.6728 no . .
C15 H11A 3.3770 no . .
C15 H13B 3.1906 no . .
C15 H17B 2.8857 no . .
C15 H18A 3.3819 no . .
B1 H1 2.9235 no . .
B1 H10B 3.4503 no . .
B1 H11A 2.9038 no . .
B1 H14B 3.4500 no . .
B1 H15A 2.8816 no . .
B1 H17B 2.7558 no . .
B1 H18A 3.4067 no . .
B1 H20A 3.5016 no . .
B1 H21A 3.3864 no . .
B1 H22B 2.7143 no . .
H1 H9 3.5480 no . .
H1 H11A 2.2303 no . .
H1 H12A 2.9612 no . .
H1 H15A 2.2746 no . .
H2 H3 2.3012 no . .
H3 H4B 2.5661 no . .
H3 H5C 2.5382 no . .
H4B H7A 3.2369 no . .
H5C H7A 3.5392 no . .
H5C H8B 3.2298 no . .
H6A H7A 2.5596 no . .
H6A H8B 2.7102 no . .
H7A H16 2.7075 no . .
H7A H17B 2.2319 no . .
H7A H22B 2.9600 no . .
H8B H9 2.6279 no . .
H8B H17B 3.2455 no . .
H8B H22B 2.3250 no . .
H9 H10B 2.3976 no . .
H9 H11A 2.2666 no . .
H9 H21A 2.3796 no . .
H9 H22B 2.3087 no . .
H10B H12A 2.4699 no . .
H10B H13B 2.2330 no . .
H10B H20A 3.0400 no . .
H10B H21A 2.4578 no . .
H10B H22B 3.5301 no . .
H11A H12A 2.2340 no . .
H11A H13B 2.8041 no . .
H11A H15A 3.0757 no . .
H11A H21A 3.5312 no . .
H12A H14B 2.4468 no . .
H12A H15A 2.2201 no . .
H12A H20A 3.5386 no . .
H13B H14B 2.2201 no . .
H13B H15A 2.7929 no . .
H13B H18A 3.2653 no . .
H13B H19B 3.5947 no . .
H13B H20A 2.0600 no . .
H13B H21A 3.3216 no . .
H14B H16 2.3918 no . .
H14B H17B 3.5234 no . .
H14B H18A 2.4477 no . .
H14B H20A 3.0859 no . .
H15A H16 2.2714 no . .
H15A H18A 3.5254 no . .
H16 H17B 2.3023 no . .
H16 H18A 2.3888 no . .
H17B H19B 2.2742 no . .
H17B H20A 2.8228 no . .
H17B H22B 2.8530 no . .
H18A H19B 2.4143 no . .
H18A H20A 2.2747 no . .
H19B H21A 2.3994 no . .
H19B H22B 2.2716 no . .
H20A H21A 2.2724 no . .
H20A H22B 2.8183 no . .
F1 H1 2.8963 no . 2_876
F1 H4B 3.4721 no . 1_655
F1 H7A 2.8890 no . 1_655
F1 H12A 3.1078 no . 2_876
F1 H15A 2.6462 no . 2_876
F1 H16 3.1114 no . 1_655
F1 H17B 3.4369 no . 1_655
F1 H18A 3.2524 no . 2_776
N1 H9 3.1799 no . 2_777
N1 H14B 3.5418 no . 2_776
N1 H16 3.4775 no . 2_776
N2 H9 3.2539 no . 2_777
N2 H10B 3.5006 no . 2_777
C1 H7A 3.5270 no . 1_655
C1 H16 3.1239 no . 2_776
C1 H17B 3.4466 no . 1_655
C2 H7A 3.2669 no . 1_655
C2 H16 3.3779 no . 2_776
C2 H18A 3.1744 no . 2_776
C3 H3 3.4104 no . 2_786
C3 H6A 3.5549 no . 1_655
C3 H13B 3.2465 no . 1_565
C3 H14B 3.4947 no . 1_565
C3 H14B 3.3088 no . 2_776
C3 H18A 3.2277 no . 2_776
C3 H21A 3.5229 no . 2_777
C4 H2 3.5970 no . 2_786
C4 H3 3.5941 no . 2_786
C4 H13B 3.2490 no . 1_565
C4 H14B 3.4666 no . 1_565
C4 H14B 3.0501 no . 2_776
C4 H20A 3.3420 no . 1_565
C4 H21A 3.2205 no . 2_777
C5 H9 3.1786 no . 2_777
C5 H14B 3.1679 no . 2_776
C5 H21A 3.4735 no . 2_777
C6 H10B 3.3932 no . 2_777
C6 H12A 3.1246 no . 1_465
C6 H13B 3.5627 no . 1_465
C6 H19B 3.5405 no . 1_565
C6 H19B 3.2920 no . 2_677
C6 H22B 3.3893 no . 2_677
C7 H9 3.2624 no . 2_777
C7 H22B 3.4024 no . 2_677
C8 H9 3.1419 no . 2_777
C9 H5C 3.5014 no . 2_777
C9 H8B 3.5797 no . 2_777
C9 H17B 3.5390 no . 1_655
C10 H2 3.3805 no . 1_545
C10 H4B 3.4378 no . 1_645
C10 H6A 3.4976 no . 1_645
C10 H21A 3.5728 no . 2_767
C11 H2 3.5714 no . 1_545
C11 H3 3.5302 no . 1_545
C11 H16 3.3687 no . 2_776
C12 H15A 3.4974 no . 2_776
C13 H3 3.3970 no . 1_545
C13 H5C 3.5586 no . 1_545
C13 H11A 3.3891 no . 1_455
C14 H3 3.4062 no . 1_545
C14 H5C 3.0907 no . 1_545
C14 H6A 3.2747 no . 2_677
C14 H10B 3.2266 no . 2_767
C14 H21A 3.5678 no . 2_767
C15 H6A 2.9803 no . 2_677
C15 H13B 3.5417 no . 2_767
C15 H20A 3.5520 no . 2_767
B1 H9 3.3642 no . 2_777
H1 F1 2.8963 no . 2_876
H1 H7A 3.4075 no . 1_655
H1 H16 3.2272 no . 2_776
H1 H17B 2.7721 no . 1_655
H2 C4 3.5970 no . 2_786
H2 C10 3.3805 no . 1_565
H2 C11 3.5714 no . 1_565
H2 H3 3.0714 no . 2_786
H2 H4B 3.1916 no . 1_655
H2 H4B 3.0735 no . 2_786
H2 H6A 3.4204 no . 1_655
H2 H12A 3.2170 no . 1_565
H2 H13B 2.8893 no . 1_565
H2 H14B 2.8863 no . 1_565
H2 H18A 3.2663 no . 2_776
H3 C3 3.4104 no . 2_786
H3 C4 3.5941 no . 2_786
H3 C11 3.5302 no . 1_565
H3 C13 3.3970 no . 1_565
H3 C14 3.4062 no . 1_565
H3 H2 3.0714 no . 2_786
H3 H3 3.4022 no . 2_786
H3 H13B 2.8963 no . 1_565
H3 H14B 2.8269 no . 1_565
H3 H14B 3.3348 no . 2_776
H3 H18A 2.7030 no . 1_565
H3 H20A 2.7271 no . 1_565
H3 H21A 3.3603 no . 2_777
H4B F1 3.4721 no . 1_455
H4B C10 3.4378 no . 1_465
H4B H2 3.1916 no . 1_455
H4B H2 3.0735 no . 2_786
H4B H12A 2.6627 no . 1_465
H4B H13B 3.3466 no . 1_465
H4B H18A 3.3000 no . 1_565
H5C C9 3.5014 no . 2_777
H5C C13 3.5586 no . 1_565
H5C C14 3.0907 no . 1_565
H5C H10B 2.6780 no . 2_777
H5C H11A 3.5438 no . 2_777
H5C H12A 3.1301 no . 1_465
H5C H18A 3.0650 no . 1_565
H5C H19B 2.6102 no . 1_565
H5C H19B 3.0750 no . 2_677
H5C H20A 2.8274 no . 1_565
H6A C3 3.5549 no . 1_455
H6A C10 3.4976 no . 1_465
H6A C14 3.2747 no . 2_677
H6A C15 2.9803 no . 2_677
H6A H2 3.4204 no . 1_455
H6A H12A 3.0733 no . 1_465
H6A H13B 3.0688 no . 1_465
H6A H19B 2.6548 no . 2_677
H6A H21A 2.8475 no . 2_677
H6A H22B 2.4765 no . 2_677
H7A F1 2.8890 no . 1_455
H7A C1 3.5270 no . 1_455
H7A C2 3.2669 no . 1_455
H7A H1 3.4075 no . 1_455
H7A H8B 3.3505 no . 2_677
H7A H22B 3.0313 no . 2_677
H8B C9 3.5797 no . 2_777
H8B H7A 3.3505 no . 2_677
H8B H8B 3.2244 no . 2_677
H8B H9 2.8377 no . 2_777
H8B H10B 3.5672 no . 2_777
H8B H11A 3.0272 no . 2_777
H8B H22B 3.0385 no . 2_677
H9 N1 3.1799 no . 2_777
H9 N2 3.2539 no . 2_777
H9 C5 3.1786 no . 2_777
H9 C7 3.2624 no . 2_777
H9 C8 3.1419 no . 2_777
H9 B1 3.3642 no . 2_777
H9 H8B 2.8377 no . 2_777
H9 H9 2.2893 no . 2_777
H10B N2 3.5006 no . 2_777
H10B C6 3.3932 no . 2_777
H10B C14 3.2266 no . 2_767
H10B H5C 2.6780 no . 2_777
H10B H8B 3.5672 no . 2_777
H10B H19B 3.3463 no . 1_655
H10B H19B 2.8081 no . 2_767
H10B H20A 2.8167 no . 2_767
H10B H21A 3.3698 no . 2_767
H11A C13 3.3891 no . 1_655
H11A H5C 3.5438 no . 2_777
H11A H8B 3.0272 no . 2_777
H11A H17B 2.6478 no . 1_655
H11A H18A 3.4733 no . 1_655
H11A H19B 3.1410 no . 1_655
H12A F1 3.1078 no . 2_876
H12A C6 3.1246 no . 1_645
H12A H2 3.2170 no . 1_545
H12A H4B 2.6627 no . 1_645
H12A H5C 3.1301 no . 1_645
H12A H6A 3.0733 no . 1_645
H12A H17B 3.4437 no . 1_655
H12A H18A 3.2524 no . 1_655
H13B C3 3.2465 no . 1_545
H13B C4 3.2490 no . 1_545
H13B C6 3.5627 no . 1_645
H13B C15 3.5417 no . 2_767
H13B H2 2.8893 no . 1_545
H13B H3 2.8963 no . 1_545
H13B H4B 3.3466 no . 1_645
H13B H6A 3.0688 no . 1_645
H13B H21A 2.6829 no . 2_767
H14B N1 3.5418 no . 2_776
H14B C3 3.4947 no . 1_545
H14B C3 3.3088 no . 2_776
H14B C4 3.4666 no . 1_545
H14B C4 3.0501 no . 2_776
H14B C5 3.1679 no . 2_776
H14B H2 2.8863 no . 1_545
H14B H3 2.8269 no . 1_545
H14B H3 3.3348 no . 2_776
H15A F1 2.6462 no . 2_876
H15A C12 3.4974 no . 2_776
H15A H16 2.5641 no . 2_776
H16 F1 3.1114 no . 1_455
H16 N1 3.4775 no . 2_776
H16 C1 3.1239 no . 2_776
H16 C2 3.3779 no . 2_776
H16 C11 3.3687 no . 2_776
H16 H1 3.2272 no . 2_776
H16 H15A 2.5641 no . 2_776
H16 H16 3.0466 no . 2_776
H17B F1 3.4369 no . 1_455
H17B C1 3.4466 no . 1_455
H17B C9 3.5390 no . 1_455
H17B H1 2.7721 no . 1_455
H17B H11A 2.6478 no . 1_455
H17B H12A 3.4437 no . 1_455
H18A F1 3.2524 no . 2_776
H18A C2 3.1744 no . 2_776
H18A C3 3.2277 no . 2_776
H18A H2 3.2663 no . 2_776
H18A H3 2.7030 no . 1_545
H18A H4B 3.3000 no . 1_545
H18A H5C 3.0650 no . 1_545
H18A H11A 3.4733 no . 1_455
H18A H12A 3.2524 no . 1_455
H19B C6 3.5405 no . 1_545
H19B C6 3.2920 no . 2_677
H19B H5C 2.6102 no . 1_545
H19B H5C 3.0750 no . 2_677
H19B H6A 2.6548 no . 2_677
H19B H10B 3.3463 no . 1_455
H19B H10B 2.8081 no . 2_767
H19B H11A 3.1410 no . 1_455
H20A C4 3.3420 no . 1_545
H20A C15 3.5520 no . 2_767
H20A H3 2.7271 no . 1_545
H20A H5C 2.8274 no . 1_545
H20A H10B 2.8167 no . 2_767
H20A H20A 3.4850 no . 2_767
H20A H21A 2.6837 no . 2_767
H21A C3 3.5229 no . 2_777
H21A C4 3.2205 no . 2_777
H21A C5 3.4735 no . 2_777
H21A C10 3.5728 no . 2_767
H21A C14 3.5678 no . 2_767
H21A H3 3.3603 no . 2_777
H21A H6A 2.8475 no . 2_677
H21A H10B 3.3698 no . 2_767
H21A H13B 2.6829 no . 2_767
H21A H20A 2.6837 no . 2_767
H21A H21A 3.5478 no . 2_767
H22B C6 3.3893 no . 2_677
H22B C7 3.4024 no . 2_677
H22B H6A 2.4765 no . 2_677
H22B H7A 3.0313 no . 2_677
H22B H8B 3.0385 no . 2_677

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'[N-(9-Borabicyclo[3.3.1]non-9-ylmethyl)-5-fluoropyridin-2-yl]-N-methylamine'
_chemical_name_common            murai-sp3-B-F
_chemical_properties_physical    Acid-sensitive
