data_3b
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, 
    G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, 
    R. Spagna (2005) 
    SIR2004

    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 b c a'
_symmetry_space_group_name_Hall        '-P 2ac 2ab'
_symmetry_Int_Tables_number             61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '1/2-X,1/2+Y,+Z'
3   '+X,1/2-Y,1/2+Z'
4   '1/2-X,-Y,1/2+Z'
5   '-X,-Y,-Z'
6   '1/2+X,1/2-Y,-Z'
7   '-X,1/2+Y,1/2-Z'
8   '1/2+X,+Y,1/2-Z'
#------------------------------------------------------------------------------
_cell_length_a                          10.8224(19)
_cell_length_b                          17.875(3)
_cell_length_c                          34.803(6)
_cell_angle_alpha                       90.0000
_cell_angle_beta                        90.0000
_cell_angle_gamma                       90.0000
_cell_volume                            6733(2)
_cell_formula_units_Z                   24
_cell_measurement_reflns_used           19579
_cell_measurement_theta_min             1.14
_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                 0.090
_exptl_crystal_size_min                 0.030
_exptl_crystal_density_diffrn           1.882
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                    3744.00
_exptl_absorpt_coefficient_mu           0.396
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details         'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min         0.777
_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                   48301
_diffrn_reflns_av_R_equivalents         0.1515
_diffrn_reflns_theta_max                25.00
_diffrn_reflns_theta_full               25.00
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full    0.998
_diffrn_reflns_limit_h_min             -12
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min             -20
_diffrn_reflns_limit_k_max              21
_diffrn_reflns_limit_l_min             -40
_diffrn_reflns_limit_l_max              41
_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                    5924
_reflns_number_gt                       4783
_reflns_threshold_expression            F²>2.0σ(F²)
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_R_factor_gt                  0.1339
_refine_ls_wR_factor_ref                0.2412
_refine_ls_number_restraints            0
_refine_ls_hydrogen_treatment           constr
_refine_ls_number_reflns                5922
_refine_ls_number_parameters            514
_refine_ls_goodness_of_fit_ref          1.345
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
          'w = 1/[σ²(Fo²)+(0.0328P)²+53.3390P] 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                 0.068
_refine_diff_density_max                0.500
_refine_diff_density_min               -0.470
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 S1 S 0.2077(3) 0.53502(13) 0.63024(7) 0.0331(6) Uani 1.0 8 d . . .
 S11 S 0.6933(3) 0.54008(13) 0.54147(7) 0.0327(6) Uani 1.0 8 d . . .
 S21 S 0.8057(3) 0.44362(13) 0.69836(7) 0.0327(6) Uani 1.0 8 d . . .
 F1 F 0.1441(5) 0.5041(3) 0.66800(14) 0.0412(14) Uani 1.0 8 d . . .
 F2 F 0.0784(6) 0.5680(3) 0.61686(16) 0.0467(15) Uani 1.0 8 d . . .
 F3 F 0.2734(6) 0.5706(3) 0.59372(16) 0.0453(15) Uani 1.0 8 d . . .
 F4 F 0.3380(5) 0.5068(3) 0.64579(15) 0.0361(13) Uani 1.0 8 d . . .
 F5 F 0.2312(6) 0.6113(3) 0.65265(16) 0.0503(16) Uani 1.0 8 d . . .
 F6 F 0.3801(5) 0.2162(4) 0.56623(14) 0.0408(14) Uani 1.0 8 d . . .
 F7 F 0.3861(6) 0.2309(3) 0.50095(15) 0.0415(14) Uani 1.0 8 d . . .
 F8 F 0.4039(5) 0.1153(3) 0.52681(14) 0.0374(14) Uani 1.0 8 d . . .
 F9 F 0.5601(5) 0.1993(3) 0.53377(15) 0.0378(14) Uani 1.0 8 d . . .
 F11 F 0.6657(6) 0.5037(4) 0.50103(15) 0.0457(15) Uani 1.0 8 d . . .
 F12 F 0.8357(5) 0.5236(3) 0.53517(16) 0.0419(14) Uani 1.0 8 d . . .
 F13 F 0.7240(5) 0.5803(3) 0.58068(15) 0.0406(14) Uani 1.0 8 d . . .
 F14 F 0.5514(5) 0.5610(3) 0.54613(16) 0.0414(14) Uani 1.0 8 d . . .
 F15 F 0.7118(6) 0.6178(3) 0.52066(16) 0.0461(15) Uani 1.0 8 d . . .
 F16 F 0.4748(5) 0.7265(4) 0.65899(16) 0.0462(15) Uani 1.0 8 d . . .
 F17 F 0.6762(5) 0.7129(3) 0.64037(15) 0.0383(14) Uani 1.0 8 d . . .
 F18 F 0.5478(5) 0.6114(3) 0.64215(14) 0.0334(13) Uani 1.0 8 d . . .
 F19 F 0.5240(6) 0.7025(4) 0.59619(15) 0.0454(15) Uani 1.0 8 d . . .
 F21 F 0.6677(5) 0.4609(3) 0.68548(15) 0.0403(14) Uani 1.0 8 d . . .
 F22 F 0.7559(6) 0.4066(3) 0.73666(14) 0.0409(14) Uani 1.0 8 d . . .
 F23 F 0.9430(6) 0.4214(3) 0.70910(17) 0.0460(15) Uani 1.0 8 d . . .
 F24 F 0.8534(6) 0.4766(3) 0.65864(14) 0.0419(14) Uani 1.0 8 d . . .
 F25 F 0.7925(6) 0.3653(3) 0.67813(16) 0.0470(15) Uani 1.0 8 d . . .
 F26 F 0.9405(5) 0.7877(3) 0.69452(14) 0.0365(13) Uani 1.0 8 d . . .
 F27 F 1.1323(6) 0.7591(4) 0.67169(15) 0.0457(15) Uani 1.0 8 d . . .
 F28 F 1.0956(5) 0.8728(3) 0.69772(14) 0.0369(13) Uani 1.0 8 d . . .
 F29 F 1.0976(5) 0.7683(3) 0.73636(14) 0.0382(14) Uani 1.0 8 d . . .
 N1 N 0.1314(7) 0.2513(5) 0.5458(2) 0.0284(18) Uani 1.0 8 d . . .
 N2 N 0.1215(8) 0.1988(5) 0.5295(3) 0.0342(19) Uani 1.0 8 d . . .
 N11 N 0.5979(7) 0.2458(5) 0.6152(2) 0.0288(18) Uani 1.0 8 d . . .
 N12 N 0.5764(8) 0.1905(5) 0.6262(2) 0.0320(19) Uani 1.0 8 d . . .
 N21 N 0.8581(6) 0.7420(5) 0.77122(18) 0.0233(17) Uani 1.0 8 d . . .
 N22 N 0.8677(7) 0.7990(5) 0.7832(2) 0.0323(19) Uani 1.0 8 d . . .
 C1 C 0.1797(8) 0.4476(5) 0.6046(3) 0.0243(19) Uani 1.0 8 d . . .
 C2 C 0.1281(8) 0.4507(6) 0.5681(3) 0.032(3) Uani 1.0 8 d . . .
 C3 C 0.1101(8) 0.3848(5) 0.5485(3) 0.025(2) Uani 1.0 8 d . . .
 C4 C 0.1463(8) 0.3196(5) 0.5668(3) 0.027(2) Uani 1.0 8 d . . .
 C5 C 0.1955(8) 0.3138(5) 0.6027(2) 0.0234(19) Uani 1.0 8 d . . .
 C6 C 0.2123(8) 0.3809(5) 0.6230(3) 0.027(2) Uani 1.0 8 d . . .
 C11 C 0.6688(8) 0.4501(5) 0.5651(3) 0.028(2) Uani 1.0 8 d . . .
 C12 C 0.5878(8) 0.4472(5) 0.5959(3) 0.027(2) Uani 1.0 8 d . . .
 C13 C 0.5644(8) 0.3796(5) 0.6130(3) 0.029(2) Uani 1.0 8 d . . .
 C14 C 0.6264(8) 0.3167(5) 0.5980(3) 0.025(2) Uani 1.0 8 d . . .
 C15 C 0.7134(8) 0.3194(6) 0.5690(3) 0.032(3) Uani 1.0 8 d . . .
 C16 C 0.7334(8) 0.3886(5) 0.5515(3) 0.027(2) Uani 1.0 8 d . . .
 C21 C 0.8200(8) 0.5348(5) 0.7214(3) 0.030(2) Uani 1.0 8 d . . .
 C22 C 0.7691(8) 0.5969(5) 0.7043(3) 0.031(3) Uani 1.0 8 d . . .
 C23 C 0.7794(8) 0.6662(5) 0.7203(3) 0.0233(19) Uani 1.0 8 d . . .
 C24 C 0.8444(8) 0.6693(5) 0.7549(3) 0.0244(19) Uani 1.0 8 d . . .
 C25 C 0.8960(8) 0.6083(5) 0.7738(2) 0.026(2) Uani 1.0 8 d . . .
 C26 C 0.8839(8) 0.5393(5) 0.7562(3) 0.027(2) Uani 1.0 8 d . . .
 B1 B 0.4305(10) 0.1917(6) 0.5315(3) 0.028(3) Uani 1.0 8 d . . .
 B11 B 0.5562(9) 0.6889(6) 0.6338(3) 0.024(3) Uani 1.0 8 d . . .
 B21 B 1.0680(9) 0.7968(6) 0.7006(3) 0.027(3) Uani 1.0 8 d . . .
 H2 H 0.1057 0.4972 0.5569 0.0388 Uiso 1.0 8 calc R . .
 H3 H 0.0744 0.3841 0.5236 0.0302 Uiso 1.0 8 calc R . .
 H5 H 0.2174 0.2667 0.6134 0.0281 Uiso 1.0 8 calc R . .
 H6 H 0.2446 0.3810 0.6484 0.0327 Uiso 1.0 8 calc R . .
 H12 H 0.5490 0.4915 0.6050 0.0321 Uiso 1.0 8 calc R . .
 H13 H 0.5088 0.3753 0.6340 0.0344 Uiso 1.0 8 calc R . .
 H15 H 0.7578 0.2761 0.5614 0.0386 Uiso 1.0 8 calc R . .
 H16 H 0.7898 0.3934 0.5307 0.0321 Uiso 1.0 8 calc R . .
 H22 H 0.7258 0.5913 0.6807 0.0376 Uiso 1.0 8 calc R . .
 H23 H 0.7446 0.7095 0.7087 0.0279 Uiso 1.0 8 calc R . .
 H25 H 0.9375 0.6138 0.7977 0.0317 Uiso 1.0 8 calc R . .
 H26 H 0.9184 0.4957 0.7676 0.0319 Uiso 1.0 8 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          'SIR2004 (Burla, et al., 2005)'
_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
S1 F1 1.583(6) yes . .
S1 F2 1.589(6) yes . .
S1 F3 1.589(6) yes . .
S1 F4 1.592(6) yes . .
S1 F5 1.592(6) yes . .
S1 C1 1.825(9) yes . .
S11 F11 1.579(6) yes . .
S11 F12 1.584(6) yes . .
S11 F13 1.578(6) yes . .
S11 F14 1.589(6) yes . .
S11 F15 1.579(6) yes . .
S11 C11 1.826(10) yes . .
S21 F21 1.590(6) yes . .
S21 F22 1.583(6) yes . .
S21 F23 1.583(7) yes . .
S21 F24 1.589(6) yes . .
S21 F25 1.574(6) yes . .
S21 C21 1.823(10) yes . .
F6 B1 1.395(12) yes . .
F7 B1 1.362(12) yes . .
F8 B1 1.405(12) yes . .
F9 B1 1.412(12) yes . .
F16 B11 1.412(12) yes . .
F17 B11 1.388(11) yes . .
F18 B11 1.417(12) yes . .
F19 B11 1.377(11) yes . .
F26 B21 1.406(11) yes . .
F27 B21 1.396(12) yes . .
F28 B21 1.395(12) yes . .
F29 B21 1.382(11) yes . .
N1 N2 1.102(12) yes . .
N1 C4 1.432(12) yes . .
N11 N12 1.086(12) yes . .
N11 C14 1.435(12) yes . .
N21 N22 1.105(12) yes . .
N21 C24 1.427(12) yes . .
C1 C2 1.389(12) yes . .
C1 C6 1.400(12) yes . .
C2 C3 1.373(13) yes . .
C3 C4 1.384(13) yes . .
C4 C5 1.362(12) yes . .
C5 C6 1.405(12) yes . .
C11 C12 1.386(12) yes . .
C11 C16 1.387(13) yes . .
C12 C13 1.371(13) yes . .
C13 C14 1.410(12) yes . .
C14 C15 1.380(13) yes . .
C15 C16 1.396(13) yes . .
C21 C22 1.376(13) yes . .
C21 C26 1.396(12) yes . .
C22 C23 1.365(13) yes . .
C23 C24 1.395(12) yes . .
C24 C25 1.390(12) yes . .
C25 C26 1.385(12) 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 F2 89.4(3) yes . . .
F1 S1 F3 176.5(4) yes . . .
F1 S1 F4 89.5(3) yes . . .
F1 S1 F5 87.8(3) yes . . .
F1 S1 C1 92.0(4) yes . . .
F2 S1 F3 90.6(4) yes . . .
F2 S1 F4 175.9(4) yes . . .
F2 S1 F5 88.1(4) yes . . .
F2 S1 C1 91.6(4) yes . . .
F3 S1 F4 90.1(3) yes . . .
F3 S1 F5 88.7(3) yes . . .
F3 S1 C1 91.5(4) yes . . .
F4 S1 F5 87.9(3) yes . . .
F4 S1 C1 92.5(4) yes . . .
F5 S1 C1 179.6(4) yes . . .
F11 S11 F12 89.1(4) yes . . .
F11 S11 F13 176.8(4) yes . . .
F11 S11 F14 90.3(4) yes . . .
F11 S11 F15 88.7(4) yes . . .
F11 S11 C11 90.6(4) yes . . .
F12 S11 F13 90.0(3) yes . . .
F12 S11 F14 176.4(4) yes . . .
F12 S11 F15 88.6(3) yes . . .
F12 S11 C11 92.3(4) yes . . .
F13 S11 F14 90.5(3) yes . . .
F13 S11 F15 88.2(3) yes . . .
F13 S11 C11 92.4(4) yes . . .
F14 S11 F15 87.9(3) yes . . .
F14 S11 C11 91.2(4) yes . . .
F15 S11 C11 178.9(4) yes . . .
F21 S21 F22 90.0(3) yes . . .
F21 S21 F23 175.9(4) yes . . .
F21 S21 F24 89.3(3) yes . . .
F21 S21 F25 87.8(3) yes . . .
F21 S21 C21 91.7(4) yes . . .
F22 S21 F23 90.9(4) yes . . .
F22 S21 F24 176.8(4) yes . . .
F22 S21 F25 88.5(3) yes . . .
F22 S21 C21 91.8(4) yes . . .
F23 S21 F24 89.6(4) yes . . .
F23 S21 F25 88.1(3) yes . . .
F23 S21 C21 92.3(4) yes . . .
F24 S21 F25 88.3(3) yes . . .
F24 S21 C21 91.4(4) yes . . .
F25 S21 C21 179.5(4) yes . . .
N2 N1 C4 179.1(9) yes . . .
N12 N11 C14 176.1(9) yes . . .
N22 N21 C24 178.5(8) yes . . .
S1 C1 C2 118.8(7) yes . . .
S1 C1 C6 117.5(6) yes . . .
C2 C1 C6 123.7(8) yes . . .
C1 C2 C3 118.5(9) yes . . .
C2 C3 C4 117.0(8) yes . . .
N1 C4 C3 116.9(8) yes . . .
N1 C4 C5 116.5(8) yes . . .
C3 C4 C5 126.6(8) yes . . .
C4 C5 C6 116.6(8) yes . . .
C1 C6 C5 117.6(8) yes . . .
S11 C11 C12 118.2(7) yes . . .
S11 C11 C16 118.1(7) yes . . .
C12 C11 C16 123.7(9) yes . . .
C11 C12 C13 119.0(8) yes . . .
C12 C13 C14 117.1(8) yes . . .
N11 C14 C13 116.6(8) yes . . .
N11 C14 C15 118.9(8) yes . . .
C13 C14 C15 124.5(8) yes . . .
C14 C15 C16 117.2(8) yes . . .
C11 C16 C15 118.3(8) yes . . .
S21 C21 C22 119.7(7) yes . . .
S21 C21 C26 118.4(7) yes . . .
C22 C21 C26 121.9(9) yes . . .
C21 C22 C23 121.5(9) yes . . .
C22 C23 C24 115.4(8) yes . . .
N21 C24 C23 115.6(8) yes . . .
N21 C24 C25 118.9(8) yes . . .
C23 C24 C25 125.5(8) yes . . .
C24 C25 C26 116.8(8) yes . . .
C21 C26 C25 118.8(8) yes . . .
F6 B1 F7 112.1(8) yes . . .
F6 B1 F8 109.1(8) yes . . .
F6 B1 F9 108.0(8) yes . . .
F7 B1 F8 109.7(8) yes . . .
F7 B1 F9 110.1(8) yes . . .
F8 B1 F9 107.7(8) yes . . .
F16 B11 F17 109.6(8) yes . . .
F16 B11 F18 107.4(7) yes . . .
F16 B11 F19 110.4(8) yes . . .
F17 B11 F18 109.2(8) yes . . .
F17 B11 F19 109.7(8) yes . . .
F18 B11 F19 110.5(8) yes . . .
F26 B21 F27 109.0(8) yes . . .
F26 B21 F28 108.2(8) yes . . .
F26 B21 F29 108.7(8) yes . . .
F27 B21 F28 108.2(8) yes . . .
F27 B21 F29 110.9(8) yes . . .
F28 B21 F29 111.9(8) yes . . .



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

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