 
data_1
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C6 H18 B3 F12 N3' 
_chemical_formula_weight          392.66

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'
 'F'  'F'   0.0171   0.0103
 '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'
 
_space_group_crystal_system       cubic
_space_group_IT_number            205
_space_group_name_H-M_alt         'P a -3'
_space_group_name_Hall            '-P 2ac 2ab 3'
 
_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+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 'z, x, y'
 '-z+1/2, -x, y+1/2'
 'z+1/2, -x+1/2, -y'
 '-z, x+1/2, -y+1/2'
 'y, z, x'
 'y+1/2, -z+1/2, -x'
 '-y, z+1/2, -x+1/2'
 '-y+1/2, -z, x+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z'
 'x, -y-1/2, z-1/2'
 '-z, -x, -y'
 'z-1/2, x, -y-1/2'
 '-z-1/2, x-1/2, y'
 'z, -x-1/2, y-1/2'
 '-y, -z, -x'
 '-y-1/2, z-1/2, x'
 'y, -z-1/2, x-1/2'
 'y-1/2, z, -x-1/2'
 
_cell_length_a                    14.2205(3)
_cell_length_b                    14.2205(3)
_cell_length_c                    14.2205(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2875.71(18)
_cell_formula_units_Z             8
_cell_measurement_temperature     273(2)
_cell_measurement_reflns_used     3409
_cell_measurement_theta_min       2.8630
_cell_measurement_theta_max       30.4820
 
_exptl_crystal_description        block
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.814          
_exptl_crystal_F_000              1584
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     0.216
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       273(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             4912
_diffrn_reflns_av_unetI/netI      0.0132
_diffrn_reflns_av_R_equivalents   0.0170
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          2.481
_diffrn_reflns_theta_max          27.482
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.994
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.994
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.994
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              1106
_reflns_number_gt                 980
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_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)+(0.0428P)²+1.1222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     refU
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.0104(9)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          1106
_refine_ls_number_parameters      94
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.0386
_refine_ls_R_factor_gt            0.0338
_refine_ls_wR_factor_ref          0.0907
_refine_ls_wR_factor_gt           0.0881
_refine_ls_goodness_of_fit_ref    1.090
_refine_ls_restrained_S_all       1.087
_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
H1D H 0.036(3) -0.024(7) 0.955(5) 0.11(2) Uiso 0.5 1 d D . P . .
H1C H 0.0362(8) 0.0362(8) 1.0362(8) 0.09(3) Uiso 0.5 3 d DS . P . .
H2D H 1.0366(8) 0.9634(8) 0.4634(8) 0.07(3) Uiso 0.5 3 d DS . P . .
H2C H 0.9421(19) 0.997(6) 0.474(4) 0.083(18) Uiso 0.5 1 d D . P . .
N2 N 1.0000 1.0000 0.5000 0.0292(6) Uani 1 6 d DS T P . .
N4 N 0.79448(7) 0.20552(7) 0.70552(7) 0.0236(4) Uani 1 3 d S T P . .
H4 H 0.8310 0.1690 0.6690 0.044(8) Uiso 1 3 d R . P . .
N5 N 0.69320(7) 0.30680(7) 0.80680(7) 0.0229(4) Uani 1 3 d S T P . .
C1 C 0.72209(12) 0.22141(11) 0.86088(11) 0.0402(4) Uani 1 1 d . . . . .
H1A H 0.6676 0.1928 0.8904 0.058(6) Uiso 1 1 calc R . . . .
H1B H 0.7665 0.2385 0.9097 0.083(8) Uiso 1 1 calc R . . . .
C2 C 0.76747(10) 0.15229(9) 0.79229(10) 0.0324(3) Uani 1 1 d . . . . .
H2A H 0.8227 0.1240 0.8206 0.049(5) Uiso 1 1 calc R . . . .
H2B H 0.7235 0.1026 0.7766 0.044(5) Uiso 1 1 calc R . . . .
F1 F 1.01983(7) -0.05844(6) 0.68820(6) 0.0376(3) Uani 1 1 d . . . . .
F2 F 1.07660(6) 0.03005(8) 0.80779(6) 0.0449(3) Uani 1 1 d . . . . .
F3 F 0.92332(6) -0.01515(6) 0.80749(6) 0.0351(3) Uani 1 1 d . . . . .
F4 F 0.97484(7) 0.09427(6) 0.70251(6) 0.0419(3) Uani 1 1 d . . . . .
B1 B 0.99905(10) 0.01330(11) 0.75137(10) 0.0252(3) Uani 1 1 d . . . . .
N1 N 0.0000 0.0000 1.0000 0.0236(5) Uani 1 6 d DS T P . .
H5 H 0.6558(13) 0.3442(13) 0.8442(13) 0.045(8) Uiso 1 3 d S . P . .
 
 
_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
N2 H2D 0.903(19) . ?
N2 H2C 0.903(17) . ?
N4 C2 1.4977(14) 11_646 ?
N4 C2 1.4977(14) 6_665 ?
N4 C2 1.4977(14) . ?
N4 H4 0.8995 . ?
N5 C1 1.4949(15) . ?
N5 C1 1.4949(15) 11_646 ?
N5 C1 1.4949(15) 6_665 ?
N5 H5 0.92(3) . ?
C1 C2 1.528(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
F1 B1 1.3911(16) . ?
F2 B1 1.3844(16) . ?
F3 B1 1.4001(16) . ?
F4 B1 1.3881(16) . ?
N1 H1D 0.892(18) . ?
N1 H1C 0.89(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
H2D N2 H2C 105(2) . . ?
C2 N4 C2 109.56(8) 11_646 6_665 ?
C2 N4 C2 109.56(8) 11_646 . ?
C2 N4 C2 109.56(8) 6_665 . ?
C2 N4 H4 109.4 11_646 . ?
C2 N4 H4 109.4 6_665 . ?
C2 N4 H4 109.4 . . ?
C1 N5 C1 109.63(8) . 11_646 ?
C1 N5 C1 109.64(8) . 6_665 ?
C1 N5 C1 109.63(8) 11_646 6_665 ?
C1 N5 H5 109.31(8) . . ?
C1 N5 H5 109.31(9) 11_646 . ?
C1 N5 H5 109.31(9) 6_665 . ?
N5 C1 C2 108.08(12) . . ?
N5 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N5 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N4 C2 C1 108.01(12) . . ?
N4 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N4 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
F2 B1 F4 110.18(12) . . ?
F2 B1 F1 109.34(11) . . ?
F4 B1 F1 109.75(11) . . ?
F2 B1 F3 109.39(11) . . ?
F4 B1 F3 109.52(11) . . ?
F1 B1 F3 108.63(11) . . ?
H1D N1 H1C 108(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
C1 N5 C1 C2 -70.98(14) 11_646 . . . ?
C1 N5 C1 C2 49.42(15) 6_665 . . . ?
C2 N4 C2 C1 49.35(15) 11_646 . . . ?
C2 N4 C2 C1 -70.86(13) 6_665 . . . ?
N5 C1 C2 N4 18.01(16) . . . . ?
 
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 
N5 H5 F3  0.92(3) 2.35(2) 3.0260(16) 129.7(6) 22_655
N5 H5 F3  0.92(3) 2.35(2) 3.0260(16) 129.7(6) 19_756
N5 H5 F3  0.92(3) 2.35(2) 3.0260(16) 129.7(6) 15_765
C2 H2B F2  0.97 2.62 3.5234(18) 155.0 14_557
C2 H2A F3  0.97 2.45 3.2600(15) 140.9 .
C1 H1A F1  0.97 2.41 3.2784(17) 148.9 22_655
C1 H1A F1  0.97 2.58 3.1251(18) 115.5 5_546
N4 H4 F4  0.90 2.35 3.0137(17) 130.2 11_646
N4 H4 F4  0.90 2.35 3.0137(17) 130.2 6_665
N4 H4 F4  0.90 2.35 3.0137(17) 130.2 .
N2 H2C F1  0.903(17) 1.93(2) 2.8165(8) 169(8) 6_675
N2 H2D F4  0.903(19) 2.502(13) 3.1966(9) 134.1(3) 23_675
N2 H2D F4  0.903(19) 2.502(13) 3.1966(9) 134.1(3) 18_656
N2 H2D F4  0.903(19) 2.502(13) 3.1966(9) 134.1(3) 13_766
N1 H1C F3  0.89(2) 2.315(12) 2.9546(8) 128.5(4) 21_567
N1 H1C F3  0.89(2) 2.315(12) 2.9546(9) 128.5(4) 17_666
N1 H1C F3  0.89(2) 2.315(12) 2.9546(8) 128.5(4) 13_657
 
_refine_diff_density_max    0.219
_refine_diff_density_min   -0.189
_refine_diff_density_rms    0.046



