data_3a
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2013). CrystalStructure. Version 4.1. 
    Rigaku Corporation, Tokyo, Japan.

    Sheldrick, G.M. (2008).
    Acta Cryst. A64, 112-122.
    SHELX97

    Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122.

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.

;


_chemical_formula_sum                  'C6 H4 B F9 N2 S'
_chemical_formula_moiety               'C6 H4 B F9 N2 S'
_chemical_formula_weight                317.97
_chemical_melting_point                 ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M         'P n m a'
_symmetry_space_group_name_Hall        '-P 2ac 2n'
_symmetry_Int_Tables_number             62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '1/2-X,1/2+Y,1/2+Z'
3   '+X,1/2-Y,+Z'
4   '1/2-X,-Y,1/2+Z'
5   '-X,-Y,-Z'
6   '1/2+X,1/2-Y,1/2-Z'
7   '-X,1/2+Y,-Z'
8   '1/2+X,+Y,1/2-Z'
#------------------------------------------------------------------------------
_cell_length_a                          16.798(13)
_cell_length_b                          7.072(5)
_cell_length_c                          9.043(7)
_cell_angle_alpha                       90.0000
_cell_angle_beta                        90.0000
_cell_angle_gamma                       90.0000
_cell_volume                            1074.2(14)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           3778
_cell_measurement_theta_min             1.21
_cell_measurement_theta_max             29.13
_cell_measurement_temperature           125
#------------------------------------------------------------------------------
_exptl_crystal_description              platelet
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.090
_exptl_crystal_size_mid                 0.060
_exptl_crystal_size_min                 0.030
_exptl_crystal_density_diffrn           1.966
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                    624.00
_exptl_absorpt_coefficient_mu           0.414
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details         'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min         0.658
_exptl_absorpt_correction_T_max         0.988

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

_diffrn_ambient_temperature             125
_diffrn_radiation_type                 'Mo K\a'
_diffrn_radiation_wavelength            0.71075
_diffrn_measurement_device_type        'Rigaku Saturn70'
_diffrn_measurement_method              ω
_diffrn_detector_area_resol_mean        29.257
_diffrn_reflns_number                   7249
_diffrn_reflns_av_R_equivalents         0.0968
_diffrn_reflns_theta_max                24.99
_diffrn_reflns_theta_full               24.99
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full    0.983
_diffrn_reflns_limit_h_min             -19
_diffrn_reflns_limit_h_max              19
_diffrn_reflns_limit_k_min             -8
_diffrn_reflns_limit_k_max              8
_diffrn_reflns_limit_l_min             -9
_diffrn_reflns_limit_l_max              10
_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                    1011
_reflns_number_gt                       911
_reflns_threshold_expression            F²>2.0σ(F²)
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_R_factor_gt                  0.0806
_refine_ls_wR_factor_ref                0.2938
_refine_ls_number_restraints            0
_refine_ls_hydrogen_treatment           constr
_refine_ls_number_reflns                1011
_refine_ls_number_parameters            106
_refine_ls_goodness_of_fit_ref          1.328
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.1787P)²+0.6676P] 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                 0.001
_refine_diff_density_max                1.16
_refine_diff_density_min               -1.18
_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)
;
  'S' 'S'  0.1246 0.1234 
;
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_site_symmetry_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 S1 S 0.52970(10) 0.25 0.1485(2) 0.0238(8) Uani 1 4 0 d . . .
 F1 F 0.46460(17) 0.0922(5) 0.1821(4) 0.0304(10) Uani 1 8 0 d . . .
 F2 F 0.59188(19) 0.0920(5) 0.1048(4) 0.0349(10) Uani 1 8 0 d . . .
 F5 F 0.4996(3) 0.25 -0.0179(5) 0.0328(12) Uani 1 4 0 d . . .
 F6 F 0.7168(4) 0.75 0.5834(7) 0.093(3) Uani 1 4 0 d . . .
 F7 F 0.7643(2) 0.5929(6) 0.3853(6) 0.0576(14) Uani 1 8 0 d . . .
 F8 F 0.6474(3) 0.75 0.3742(7) 0.0573(19) Uani 1 4 0 d . . .
 N1 N 0.7503(3) 0.25 0.5426(7) 0.0268(15) Uani 1 4 0 d . . .
 N2 N 0.8140(4) 0.25 0.5618(8) 0.0373(18) Uani 1 4 0 d . . .
 C1 C 0.5643(4) 0.25 0.3385(8) 0.0245(17) Uani 1 4 0 d . . .
 C2 C 0.6448(4) 0.25 0.3633(8) 0.0227(16) Uani 1 4 0 d . . .
 C3 C 0.6661(4) 0.25 0.5121(9) 0.0241(16) Uani 1 4 0 d . . .
 C4 C 0.6145(4) 0.25 0.6332(8) 0.0255(17) Uani 1 4 0 d . . .
 C5 C 0.5344(4) 0.25 0.5989(9) 0.0256(17) Uani 1 4 0 d . . .
 C6 C 0.5090(4) 0.25 0.4540(9) 0.0252(17) Uani 1 4 0 d . . .
 B5 B 0.7235(5) 0.75 0.4344(10) 0.029(2) Uani 1 4 0 d . . .
 H2 H 0.6829 0.25 0.28564 0.0272 Uiso 1 4 0 calc R . .
 H4 H 0.63319 0.25 0.73235 0.0305 Uiso 1 4 0 calc R . .
 H5 H 0.49615 0.25 0.67634 0.0307 Uiso 1 4 0 calc R . .
 H6 H 0.45367 0.25 0.43254 0.0302 Uiso 1 4 0 calc R . .



#==============================================================================
_computing_data_collection
                                 'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement             'CrystalClear-SM Expert 2.0 r5'
_computing_data_reduction              'CrystalClear-SM Expert 2.0 r5'
_computing_structure_solution          'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement        'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material        'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics          'CrystalStructure 4.1'


#==============================================================================
# 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
S1 F1 1.591(4) yes . .
S1 F1 1.591(4) yes . 3_555
S1 F2 1.580(4) yes . .
S1 F2 1.580(4) yes . 3_555
S1 F5 1.587(5) yes . .
S1 C1 1.814(8) yes . .
F6 B5 1.352(11) yes . .
F7 B5 1.378(7) yes . .
F8 B5 1.389(10) yes . .
N1 N2 1.084(8) yes . .
N1 C3 1.441(9) yes . .
C1 C2 1.371(10) yes . .
C1 C6 1.398(10) yes . .
C2 C3 1.392(11) yes . .
C3 C4 1.397(10) yes . .
C4 C5 1.381(10) yes . .
C5 C6 1.378(11) yes . .

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
F1 S1 F1 89.0(2) yes . . 3_555
F1 S1 F2 90.36(18) yes . . .
F1 S1 F2 176.3(2) yes . . 3_555
F1 S1 F5 87.83(19) yes . . .
F1 S1 C1 92.3(2) yes . . .
F1 S1 F2 176.3(2) yes 3_555 . .
F1 S1 F2 90.36(18) yes 3_555 . 3_555
F1 S1 F5 87.83(19) yes 3_555 . .
F1 S1 C1 92.3(2) yes 3_555 . .
F2 S1 F2 90.0(2) yes . . 3_555
F2 S1 F5 88.49(19) yes . . .
F2 S1 C1 91.4(2) yes . . .
F2 S1 F5 88.49(19) yes 3_555 . .
F2 S1 C1 91.4(2) yes 3_555 . .
F5 S1 C1 179.9(3) yes . . .
N2 N1 C3 178.2(8) yes . . .
S1 C1 C2 118.1(5) yes . . .
S1 C1 C6 119.7(5) yes . . .
C2 C1 C6 122.2(7) yes . . .
C1 C2 C3 114.3(6) yes . . .
N1 C3 C2 115.9(6) yes . . .
N1 C3 C4 117.3(7) yes . . .
C2 C3 C4 126.7(6) yes . . .
C3 C4 C5 115.4(7) yes . . .
C4 C5 C6 121.0(7) yes . . .
C1 C6 C5 120.3(6) yes . . .
F6 B5 F7 111.2(5) yes . . .
F6 B5 F7 111.2(5) yes . . 3_565
F6 B5 F8 108.3(7) yes . . .
F7 B5 F7 107.4(6) yes . . 3_565
F7 B5 F8 109.3(5) yes . . .
F7 B5 F8 109.3(5) yes 3_565 . .



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

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