# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_coden_Cambridge         1350
_audit_creation_method           'SHELXL-97 plus manual editing'

_publ_contact_author_name        'Delia A. Haynes'
_publ_contact_author_address     
;
Department of Chemistry and Polymer Science
University of Stellenbosch
Private Bag X1
7602 MATIELAND
South Africa
;
_publ_contact_author_email       dhaynes@sun.ac.za
_publ_contact_author_fax         '+27 (0)21 808 3360'
_publ_contact_author_phone       '+27 (0)21 808 3358'

#============================================================================
loop_
_publ_author_name
'Delia Haynes'
'Andrei S. Batsanov'
'Caroline S. Clarke'
'Judith Howard'
'Sofia Pascu'
'Jeremy M Rawson'
'J. Nicholas B. Smith'

data_4a
_database_code_depnum_ccdc_archive 'CCDC 736245'

_chemical_name_systematic        
;
2,6-difluoro-1,2,3,5-dithiadiazolyl
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H3 F2 N2 S2'
_chemical_formula_sum            'C7 H3 F2 N2 S2'
_chemical_formula_weight         217.23

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.885(4)
_cell_length_b                   11.989(4)
_cell_length_c                   8.207(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.51(3)
_cell_angle_gamma                90.00
_cell_volume                     1653.7(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3847
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      22.55

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           ?

_diffrn_ambient_temperature      150(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  'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6793
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         22.55
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        22.55
_diffrn_measured_fraction_theta_full 0.996
_reflns_number_total             2170
_reflns_number_gt                1565
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  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 > 2sigma(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)+16.8725P] 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         2170
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.119

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
N11 N 0.1522(4) 0.6639(5) 0.2276(7) 0.0267(17) Uani 1 1 d . . .
N12 N 0.1198(4) 0.5175(6) 0.3982(8) 0.0321(18) Uani 1 1 d . . .
S11 S 0.15322(13) 0.74196(17) 0.3925(2) 0.0262(5) Uani 1 1 d . . .
S12 S 0.12287(13) 0.61205(18) 0.5425(2) 0.0307(6) Uani 1 1 d . . .
C10 C 0.1351(5) 0.5565(7) 0.2544(10) 0.0257(19) Uani 1 1 d . . .
C11 C 0.1303(5) 0.4787(6) 0.1136(9) 0.0240(19) Uani 1 1 d . . .
C12 C 0.0667(5) 0.4060(7) 0.0781(10) 0.0269(19) Uani 1 1 d . . .
F12 F 0.0072(3) 0.4095(4) 0.1765(6) 0.0437(14) Uani 1 1 d . . .
C13 C 0.0605(5) 0.3343(7) -0.0482(11) 0.034(2) Uani 1 1 d . . .
H13A H 0.0155 0.2868 -0.0665 0.041 Uiso 1 1 calc R . .
C14 C 0.1219(6) 0.3309(8) -0.1530(12) 0.048(3) Uani 1 1 d . . .
H14A H 0.1179 0.2820 -0.2445 0.057 Uiso 1 1 calc R . .
C15 C 0.1880(5) 0.3987(7) -0.1225(10) 0.033(2) Uani 1 1 d . . .
H15A H 0.2306 0.3958 -0.1901 0.040 Uiso 1 1 calc R . .
C16 C 0.1902(5) 0.4707(6) 0.0089(9) 0.0226(18) Uani 1 1 d . . .
F16 F 0.2558(3) 0.5346(4) 0.0395(5) 0.0300(11) Uani 1 1 d . . .
S21 S 0.32970(13) 0.73062(17) 0.5219(2) 0.0286(6) Uani 1 1 d . . .
S22 S 0.30217(14) 0.60360(18) 0.6798(2) 0.0309(6) Uani 1 1 d . . .
N21 N 0.3571(4) 0.6469(5) 0.3809(8) 0.0275(17) Uani 1 1 d . . .
N22 N 0.3272(4) 0.5030(6) 0.5613(8) 0.0308(17) Uani 1 1 d . . .
C20 C 0.3534(5) 0.5386(6) 0.4215(9) 0.0241(19) Uani 1 1 d . . .
C21 C 0.3824(5) 0.4540(7) 0.3088(10) 0.0262(19) Uani 1 1 d . . .
C22 C 0.3415(5) 0.3576(7) 0.2604(10) 0.028(2) Uani 1 1 d . . .
F22 F 0.2700(3) 0.3421(4) 0.3184(6) 0.0398(13) Uani 1 1 d . . .
C23 C 0.3694(6) 0.2795(7) 0.1604(10) 0.035(2) Uani 1 1 d . . .
H23A H 0.3394 0.2139 0.1331 0.042 Uiso 1 1 calc R . .
C24 C 0.4416(6) 0.2966(8) 0.0992(12) 0.045(3) Uani 1 1 d . . .
H24A H 0.4612 0.2439 0.0264 0.054 Uiso 1 1 calc R . .
C25 C 0.4852(5) 0.3905(8) 0.1446(11) 0.040(2) Uani 1 1 d . . .
H25A H 0.5362 0.4012 0.1070 0.048 Uiso 1 1 calc R . .
C26 C 0.4555(5) 0.4675(7) 0.2424(10) 0.031(2) Uani 1 1 d . . .
F26 F 0.4999(3) 0.5583(5) 0.2868(7) 0.0544(16) Uani 1 1 d . . .


_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
N11 C10 1.343(10) . ?
N11 S11 1.644(6) . ?
N11 N21 3.573(9) . ?
N12 C10 1.318(10) . ?
N12 S12 1.637(7) . ?
N12 N22 3.632(10) . ?
S11 S12 2.080(3) . ?
S11 N11 2.974(6) 4_576 ?
S11 S21 3.069(3) . ?
S12 N11 3.102(7) 4_576 ?
S12 S22 3.129(3) . ?
S12 S11 3.361(3) 4_576 ?
C10 C11 1.482(11) . ?
C11 C16 1.391(11) . ?
C11 C12 1.391(11) . ?
C12 C13 1.343(12) . ?
C12 F12 1.349(9) . ?
F12 S12 3.345(6) 3_566 ?
F12 S11 3.376(5) 2_545 ?
C13 C14 1.410(13) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.379(11) . ?
C15 H15A 0.9500 . ?
C16 F16 1.351(9) . ?
F16 S21 3.088(5) 4_575 ?
F16 S22 3.234(5) 1_554 ?
S21 N21 1.633(7) . ?
S21 S22 2.081(3) . ?
S21 N21 3.284(7) 4_576 ?
S22 N22 1.630(7) . ?
S22 S21 3.435(3) 4_576 ?
S22 N21 3.498(7) 4_576 ?
S22 S11 3.694(3) 4_576 ?
N21 C20 1.343(10) . ?
N22 C20 1.339(10) . ?
C20 C21 1.487(11) . ?
C21 C22 1.385(11) . ?
C21 C26 1.406(12) . ?
C22 F22 1.352(10) . ?
C22 C23 1.359(12) . ?
C23 C24 1.379(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(13) . ?
C24 H24A 0.9500 . ?
C25 C26 1.351(12) . ?
C25 H25A 0.9500 . ?
C26 F26 1.351(9) . ?

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
C10 N11 S11 113.4(5) . . ?
C10 N11 N21 96.0(5) . . ?
S11 N11 N21 79.0(3) . . ?
C10 N12 S12 114.0(6) . . ?
C10 N12 N22 94.7(5) . . ?
S12 N12 N22 78.7(3) . . ?
N11 S11 S12 94.4(3) . . ?
N11 S11 N11 167.6(2) . 4_576 ?
S12 S11 N11 73.33(15) . 4_576 ?
N11 S11 S21 101.1(3) . . ?
S12 S11 S21 92.76(10) . . ?
N11 S11 S21 77.78(15) 4_576 . ?
N12 S12 S11 94.8(3) . . ?
N12 S12 N11 161.2(3) . 4_576 ?
S11 S12 N11 66.71(14) . 4_576 ?
N12 S12 S22 101.6(3) . . ?
S11 S12 S22 87.28(10) . . ?
N11 S12 S22 75.42(14) 4_576 . ?
N12 S12 S11 166.1(3) . 4_576 ?
S11 S12 S11 95.15(9) . 4_576 ?
N11 S12 S11 29.12(12) 4_576 4_576 ?
S22 S12 S11 69.28(7) . 4_576 ?
N12 C10 N11 123.4(7) . . ?
N12 C10 C11 118.3(7) . . ?
N11 C10 C11 118.2(7) . . ?
C16 C11 C12 114.8(7) . . ?
C16 C11 C10 122.5(7) . . ?
C12 C11 C10 122.7(7) . . ?
C13 C12 F12 118.3(7) . . ?
C13 C12 C11 124.3(8) . . ?
F12 C12 C11 117.4(7) . . ?
C12 F12 S12 170.7(5) . 3_566 ?
C12 F12 S11 120.9(4) . 2_545 ?
S12 F12 S11 60.01(10) 3_566 2_545 ?
C12 C13 C14 118.8(8) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C15 C14 C13 120.0(8) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 118.0(8) . . ?
C16 C15 H15A 121.0 . . ?
C14 C15 H15A 121.0 . . ?
F16 C16 C15 117.4(7) . . ?
F16 C16 C11 118.5(7) . . ?
C15 C16 C11 124.1(8) . . ?
C16 F16 S21 146.8(4) . 4_575 ?
C16 F16 S22 104.0(4) . 1_554 ?
S21 F16 S22 65.78(10) 4_575 1_554 ?
N21 S21 S22 95.0(3) . . ?
N21 S21 S11 96.5(3) . . ?
S22 S21 S11 88.88(11) . . ?
N21 S21 N21 152.3(3) . 4_576 ?
S22 S21 N21 77.85(14) . 4_576 ?
S11 S21 N21 109.83(14) . 4_576 ?
N22 S22 S21 94.8(3) . . ?
N22 S22 S12 96.1(3) . . ?
S21 S22 S12 91.05(11) . . ?
N22 S22 S21 153.3(3) . 4_576 ?
S21 S22 S21 93.71(8) . 4_576 ?
S12 S22 S21 109.03(9) . 4_576 ?
N22 S22 N21 147.3(3) . 4_576 ?
S21 S22 N21 66.60(13) . 4_576 ?
S12 S22 N21 110.24(13) . 4_576 ?
S21 S22 N21 27.22(11) 4_576 4_576 ?
N22 S22 S11 151.7(3) . 4_576 ?
S21 S22 S11 97.49(10) . 4_576 ?
S12 S22 S11 58.32(7) . 4_576 ?
S21 S22 S11 50.84(6) 4_576 4_576 ?
N21 S22 S11 60.68(12) 4_576 4_576 ?
C20 N21 S21 113.3(6) . . ?
C20 N21 N11 94.3(5) . . ?
S21 N21 N11 83.3(3) . . ?
C20 N22 S22 113.7(6) . . ?
C20 N22 N12 93.1(5) . . ?
S22 N22 N12 83.6(3) . . ?
N22 C20 N21 123.2(7) . . ?
N22 C20 C21 118.1(7) . . ?
N21 C20 C21 118.6(7) . . ?
C22 C21 C26 114.7(7) . . ?
C22 C21 C20 124.2(8) . . ?
C26 C21 C20 121.1(7) . . ?
F22 C22 C23 119.4(8) . . ?
F22 C22 C21 116.9(7) . . ?
C23 C22 C21 123.7(8) . . ?
C22 C23 C24 119.2(8) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C25 C24 C23 119.4(9) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C26 C25 C24 120.0(9) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 F26 118.9(8) . . ?
C25 C26 C21 122.8(8) . . ?
F26 C26 C21 118.2(7) . . ?

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
C10 N11 S11 S12 -1.1(6) . . . . ?
N21 N11 S11 S12 -92.86(16) . . . . ?
C10 N11 S11 N11 9(2) . . . 4_576 ?
N21 N11 S11 N11 -82.9(18) . . . 4_576 ?
C10 N11 S11 S21 92.6(6) . . . . ?
N21 N11 S11 S21 0.83(17) . . . . ?
C10 N12 S12 S11 -0.9(6) . . . . ?
N22 N12 S12 S11 89.21(16) . . . . ?
C10 N12 S12 N11 -10.4(14) . . . 4_576 ?
N22 N12 S12 N11 79.8(9) . . . 4_576 ?
C10 N12 S12 S22 -89.1(6) . . . . ?
N22 N12 S12 S22 1.02(17) . . . . ?
C10 N12 S12 S11 -136.6(9) . . . 4_576 ?
N22 N12 S12 S11 -46.4(12) . . . 4_576 ?
N11 S11 S12 N12 1.1(4) . . . . ?
N11 S11 S12 N12 -176.7(3) 4_576 . . . ?
S21 S11 S12 N12 -100.3(3) . . . . ?
N11 S11 S12 N11 177.8(4) . . . 4_576 ?
S21 S11 S12 N11 76.38(15) . . . 4_576 ?
N11 S11 S12 S22 102.5(3) . . . . ?
N11 S11 S12 S22 -75.29(15) 4_576 . . . ?
S21 S11 S12 S22 1.09(8) . . . . ?
N11 S11 S12 S11 171.4(2) . . . 4_576 ?
N11 S11 S12 S11 -6.38(16) 4_576 . . 4_576 ?
S21 S11 S12 S11 69.99(9) . . . 4_576 ?
S12 N12 C10 N11 0.4(11) . . . . ?
N22 N12 C10 N11 -79.3(8) . . . . ?
S12 N12 C10 C11 -177.4(6) . . . . ?
N22 N12 C10 C11 103.0(7) . . . . ?
S11 N11 C10 N12 0.7(11) . . . . ?
N21 N11 C10 N12 81.3(8) . . . . ?
S11 N11 C10 C11 178.4(6) . . . . ?
N21 N11 C10 C11 -101.0(7) . . . . ?
N12 C10 C11 C16 -131.3(8) . . . . ?
N11 C10 C11 C16 50.8(11) . . . . ?
N12 C10 C11 C12 47.0(11) . . . . ?
N11 C10 C11 C12 -130.8(8) . . . . ?
C16 C11 C12 C13 -1.5(12) . . . . ?
C10 C11 C12 C13 -179.9(8) . . . . ?
C16 C11 C12 F12 179.5(7) . . . . ?
C10 C11 C12 F12 1.0(11) . . . . ?
C13 C12 F12 S12 93(3) . . . 3_566 ?
C11 C12 F12 S12 -88(3) . . . 3_566 ?
C13 C12 F12 S11 0.1(9) . . . 2_545 ?
C11 C12 F12 S11 179.2(5) . . . 2_545 ?
F12 C12 C13 C14 179.2(7) . . . . ?
C11 C12 C13 C14 0.2(13) . . . . ?
C12 C13 C14 C15 1.5(13) . . . . ?
C13 C14 C15 C16 -1.9(13) . . . . ?
C14 C15 C16 F16 178.5(7) . . . . ?
C14 C15 C16 C11 0.6(12) . . . . ?
C12 C11 C16 F16 -176.9(6) . . . . ?
C10 C11 C16 F16 1.6(11) . . . . ?
C12 C11 C16 C15 1.1(11) . . . . ?
C10 C11 C16 C15 179.5(7) . . . . ?
C15 C16 F16 S21 105.4(8) . . . 4_575 ?
C11 C16 F16 S21 -76.5(10) . . . 4_575 ?
C15 C16 F16 S22 38.5(7) . . . 1_554 ?
C11 C16 F16 S22 -143.4(6) . . . 1_554 ?
N11 S11 S21 N21 -1.8(4) . . . . ?
S12 S11 S21 N21 93.3(3) . . . . ?
N11 S11 S21 N21 165.6(3) 4_576 . . . ?
N11 S11 S21 S22 -96.7(3) . . . . ?
S12 S11 S21 S22 -1.63(12) . . . . ?
N11 S11 S21 S22 70.66(15) 4_576 . . . ?
N11 S11 S21 N21 -173.3(3) . . . 4_576 ?
S12 S11 S21 N21 -78.28(16) . . . 4_576 ?
N11 S11 S21 N21 -5.99(19) 4_576 . . 4_576 ?
N21 S21 S22 N22 0.9(4) . . . . ?
S11 S21 S22 N22 97.3(3) . . . . ?
N21 S21 S22 N22 -152.1(3) 4_576 . . . ?
N21 S21 S22 S12 -95.4(3) . . . . ?
S11 S21 S22 S12 1.08(8) . . . . ?
N21 S21 S22 S12 111.65(14) 4_576 . . . ?
N21 S21 S22 S21 155.5(2) . . . 4_576 ?
S11 S21 S22 S21 -108.06(8) . . . 4_576 ?
N21 S21 S22 S21 2.51(14) 4_576 . . 4_576 ?
N21 S21 S22 N21 153.0(4) . . . 4_576 ?
S11 S21 S22 N21 -110.57(14) . . . 4_576 ?
N21 S21 S22 S11 -153.6(2) . . . 4_576 ?
S11 S21 S22 S11 -57.09(8) . . . 4_576 ?
N21 S21 S22 S11 53.48(13) 4_576 . . 4_576 ?
N12 S12 S22 N22 -2.2(4) . . . . ?
S11 S12 S22 N22 -96.6(3) . . . . ?
N11 S12 S22 N22 -163.2(3) 4_576 . . . ?
S11 S12 S22 N22 166.9(3) 4_576 . . . ?
N12 S12 S22 S21 92.7(3) . . . . ?
S11 S12 S22 S21 -1.60(12) . . . . ?
N11 S12 S22 S21 -68.23(15) 4_576 . . . ?
S11 S12 S22 S21 -98.15(10) 4_576 . . . ?
N12 S12 S22 S21 -173.0(3) . . . 4_576 ?
S11 S12 S22 S21 92.69(11) . . . 4_576 ?
N11 S12 S22 S21 26.06(14) 4_576 . . 4_576 ?
S11 S12 S22 S21 -3.87(8) 4_576 . . 4_576 ?
N12 S12 S22 N21 158.1(3) . . . 4_576 ?
S11 S12 S22 N21 63.78(15) . . . 4_576 ?
N11 S12 S22 N21 -2.85(17) 4_576 . . 4_576 ?
S11 S12 S22 N21 -32.77(13) 4_576 . . 4_576 ?
N12 S12 S22 S11 -169.1(3) . . . 4_576 ?
S11 S12 S22 S11 96.55(8) . . . 4_576 ?
N11 S12 S22 S11 29.92(12) 4_576 . . 4_576 ?
S22 S21 N21 C20 -1.6(6) . . . . ?
S11 S21 N21 C20 -91.0(6) . . . . ?
N21 S21 N21 C20 71.6(9) 4_576 . . . ?
S22 S21 N21 N11 90.26(17) . . . . ?
S11 S21 N21 N11 0.82(16) . . . . ?
N21 S21 N21 N11 163.5(5) 4_576 . . . ?
C10 N11 N21 C20 -1.3(6) . . . . ?
S11 N11 N21 C20 111.4(5) . . . . ?
C10 N11 N21 S21 -114.3(5) . . . . ?
S11 N11 N21 S21 -1.5(3) . . . . ?
S21 S22 N22 C20 0.0(6) . . . . ?
S12 S22 N22 C20 91.6(6) . . . . ?
S21 S22 N22 C20 -108.1(7) 4_576 . . . ?
N21 S22 N22 C20 -52.6(9) 4_576 . . . ?
S11 S22 N22 C20 115.6(6) 4_576 . . . ?
S21 S22 N22 N12 -90.59(17) . . . . ?
S12 S22 N22 N12 0.99(17) . . . . ?
S21 S22 N22 N12 161.3(5) 4_576 . . . ?
N21 S22 N22 N12 -143.2(4) 4_576 . . . ?
S11 S22 N22 N12 25.0(6) 4_576 . . . ?
C10 N12 N22 C20 -1.8(7) . . . . ?
S12 N12 N22 C20 -115.4(5) . . . . ?
C10 N12 N22 S22 111.6(5) . . . . ?
S12 N12 N22 S22 -1.9(3) . . . . ?
S22 N22 C20 N21 -1.3(10) . . . . ?
N12 N22 C20 N21 83.1(8) . . . . ?
S22 N22 C20 C21 176.4(6) . . . . ?
N12 N22 C20 C21 -99.3(7) . . . . ?
S21 N21 C20 N22 2.1(10) . . . . ?
N11 N21 C20 N22 -82.5(8) . . . . ?
S21 N21 C20 C21 -175.5(6) . . . . ?
N11 N21 C20 C21 99.9(7) . . . . ?
N22 C20 C21 C22 48.7(11) . . . . ?
N21 C20 C21 C22 -133.5(8) . . . . ?
N22 C20 C21 C26 -131.5(8) . . . . ?
N21 C20 C21 C26 46.3(11) . . . . ?
C26 C21 C22 F22 -178.6(7) . . . . ?
C20 C21 C22 F22 1.2(11) . . . . ?
C26 C21 C22 C23 1.8(12) . . . . ?
C20 C21 C22 C23 -178.4(8) . . . . ?
F22 C22 C23 C24 178.9(8) . . . . ?
C21 C22 C23 C24 -1.5(13) . . . . ?
C22 C23 C24 C25 2.0(13) . . . . ?
C23 C24 C25 C26 -2.9(14) . . . . ?
C24 C25 C26 F26 179.2(8) . . . . ?
C24 C25 C26 C21 3.3(14) . . . . ?
C22 C21 C26 C25 -2.6(12) . . . . ?
C20 C21 C26 C25 177.5(8) . . . . ?
C22 C21 C26 F26 -178.6(7) . . . . ?
C20 C21 C26 F26 1.6(12) . . . . ?

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

data_4b
_database_code_depnum_ccdc_archive 'CCDC 736246'

_chemical_name_systematic        
;
2,6-difluoro-1,2,3,5-dithiadiazolyl
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H3 F2 N2 S2'
_chemical_formula_sum            'C7 H3 F2 N2 S2'
_chemical_formula_weight         217.23

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   30.168(1)
_cell_length_b                   30.168(1)
_cell_length_c                   7.1749(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6529.9(4)
_cell_formula_units_Z            32
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    17747
_cell_measurement_theta_min      5.10
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           ?

_diffrn_ambient_temperature      180(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  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10898
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         5.18
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.964
_reflns_number_total             3604
_reflns_number_gt                2877
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       
;
HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
;
_computing_data_reduction        
;
HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  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 > 2sigma(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)+(0.0332P)²+5.5591P] 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         3604
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.051

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
S11 S 0.304428(17) 0.455777(16) 0.37232(7) 0.03145(14) Uani 1 1 d . . .
S12 S 0.373038(17) 0.456479(17) 0.41423(8) 0.03438(14) Uani 1 1 d . . .
N11 N 0.30184(5) 0.40221(5) 0.3334(2) 0.0289(4) Uani 1 1 d . . .
N12 N 0.37855(5) 0.40333(5) 0.3823(2) 0.0315(4) Uani 1 1 d . . .
C10 C 0.34103(6) 0.38178(6) 0.3430(2) 0.0247(4) Uani 1 1 d . . .
C11 C 0.34376(6) 0.33311(6) 0.3120(2) 0.0237(4) Uani 1 1 d . . .
C12 C 0.30962(6) 0.30347(6) 0.3547(3) 0.0262(4) Uani 1 1 d . . .
F12 F 0.27166(4) 0.31979(4) 0.42826(16) 0.0349(3) Uani 1 1 d . . .
C13 C 0.31243(7) 0.25848(7) 0.3328(3) 0.0327(5) Uani 1 1 d . . .
H13A H 0.2881 0.2399 0.3644 0.039 Uiso 1 1 calc R . .
C14 C 0.35126(7) 0.24050(7) 0.2638(3) 0.0367(5) Uani 1 1 d . . .
H14A H 0.3538 0.2093 0.2485 0.044 Uiso 1 1 calc R . .
C15 C 0.38625(7) 0.26775(7) 0.2172(3) 0.0340(5) Uani 1 1 d . . .
H15A H 0.4130 0.2557 0.1688 0.041 Uiso 1 1 calc R . .
C16 C 0.38184(6) 0.31272(7) 0.2419(3) 0.0290(4) Uani 1 1 d . . .
F16 F 0.41659(4) 0.33809(4) 0.19158(19) 0.0437(3) Uani 1 1 d . . .
S21 S 0.297232(16) 0.446412(16) 0.81789(7) 0.03092(14) Uani 1 1 d . . .
S22 S 0.366313(18) 0.450782(17) 0.84039(8) 0.03748(15) Uani 1 1 d . . .
N21 N 0.29687(5) 0.39236(5) 0.7986(2) 0.0284(4) Uani 1 1 d . . .
N22 N 0.37372(6) 0.39754(5) 0.8352(3) 0.0346(4) Uani 1 1 d . . .
C20 C 0.33677(6) 0.37366(6) 0.8114(3) 0.0253(4) Uani 1 1 d . . .
C21 C 0.34105(6) 0.32485(6) 0.7997(2) 0.0248(4) Uani 1 1 d . . .
C22 C 0.30682(6) 0.29570(6) 0.8466(3) 0.0273(4) Uani 1 1 d . . .
F22 F 0.26841(4) 0.31275(4) 0.91263(17) 0.0383(3) Uani 1 1 d . . .
C23 C 0.30978(7) 0.25053(7) 0.8335(3) 0.0344(5) Uani 1 1 d . . .
H23A H 0.2854 0.2323 0.8667 0.041 Uiso 1 1 calc R . .
C24 C 0.34903(8) 0.23199(7) 0.7712(3) 0.0371(5) Uani 1 1 d . . .
H24A H 0.3517 0.2007 0.7610 0.045 Uiso 1 1 calc R . .
C25 C 0.38432(7) 0.25886(7) 0.7236(3) 0.0340(5) Uani 1 1 d . . .
H25A H 0.4114 0.2463 0.6811 0.041 Uiso 1 1 calc R . .
C26 C 0.37984(6) 0.30388(6) 0.7384(3) 0.0285(4) Uani 1 1 d . . .
F26 F 0.41497(4) 0.32876(4) 0.68682(18) 0.0401(3) Uani 1 1 d . . .


_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
S11 N11 1.6418(16) . ?
S11 S12 2.0917(7) . ?
S11 S21 3.2167(7) . ?
S11 S11 3.4885(6) 3 ?
S11 S21 3.5191(7) 3_554 ?
S11 N11 3.5217(17) 3 ?
S11 N21 3.9402(17) 3_554 ?
S11 S21 3.9939(8) 1_554 ?
S12 N12 1.6282(17) . ?
S12 S22 3.0692(8) . ?
S12 N11 3.2139(17) 3 ?
S12 N21 3.8125(17) 3_554 ?
S12 S22 4.1258(8) 1_554 ?
N11 C10 1.335(2) . ?
N11 N21 3.354(2) . ?
N11 N21 3.852(2) 1_554 ?
N12 C10 1.335(2) . ?
N12 N22 3.257(2) . ?
N12 N22 3.932(2) 1_554 ?
C10 C11 1.487(3) . ?
C11 C16 1.397(3) . ?
C11 C12 1.398(3) . ?
C12 F12 1.353(2) . ?
C12 C13 1.369(3) . ?
F12 S22 3.1052(12) 4_454 ?
F12 S12 3.2297(13) 4_454 ?
C13 C14 1.383(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.374(3) . ?
C15 H15A 0.9500 . ?
C16 F16 1.347(2) . ?
S21 N21 1.6366(16) . ?
S21 S22 2.0944(7) . ?
S21 S21 3.5363(6) 3 ?
S21 S11 3.5491(7) 3 ?
S21 N21 3.9046(17) 3 ?
S21 N11 3.9081(17) 3 ?
S22 N22 1.6220(17) . ?
S22 N21 3.2715(17) 3 ?
S22 N11 3.6066(17) 3 ?
N21 C20 1.332(2) . ?
N22 C20 1.338(2) . ?
C20 C21 1.480(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.401(3) . ?
C22 F22 1.353(2) . ?
C22 C23 1.369(3) . ?
F22 S12 3.2407(12) 4_455 ?
F22 S22 3.7534(14) 4_454 ?
C23 C24 1.384(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.369(3) . ?
C25 H25A 0.9500 . ?
C26 F26 1.350(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
N11 S11 S12 94.67(6) . . ?
N11 S11 S21 94.56(6) . . ?
S12 S11 S21 85.69(2) . . ?
N11 S11 S11 157.37(6) . 3 ?
S12 S11 S11 90.27(3) . 3 ?
S21 S11 S11 63.765(10) . 3 ?
N11 S11 S21 131.73(6) . 3_554 ?
S12 S11 S21 95.07(2) . 3_554 ?
S21 S11 S21 133.26(2) . 3_554 ?
S11 S11 S21 69.492(16) 3 3_554 ?
N11 S11 N11 154.26(7) . 3 ?
S12 S11 N11 64.04(3) . 3 ?
S21 S11 N11 70.73(3) . 3 ?
S11 S11 N11 27.08(3) 3 3 ?
S21 S11 N11 67.94(3) 3_554 3 ?
N11 S11 N21 127.26(7) . 3_554 ?
S12 S11 N21 71.01(3) . 3_554 ?
S21 S11 N21 132.43(3) . 3_554 ?
S11 S11 N21 75.17(3) 3 3_554 ?
S21 S11 N21 24.52(2) 3_554 3_554 ?
N11 S11 N21 61.85(4) 3 3_554 ?
N11 S11 S21 76.01(6) . 1_554 ?
S12 S11 S21 101.40(2) . 1_554 ?
S21 S11 S21 168.52(2) . 1_554 ?
S11 S11 S21 124.589(13) 3 1_554 ?
S21 S11 S21 55.726(14) 3_554 1_554 ?
N11 S11 S21 120.44(3) 3 1_554 ?
N21 S11 S21 58.96(3) 3_554 1_554 ?
N12 S12 S11 94.06(6) . . ?
N12 S12 S22 95.27(6) . . ?
S11 S12 S22 94.43(2) . . ?
N12 S12 N11 163.50(7) . 3 ?
S11 S12 N11 80.14(4) . 3 ?
S22 S12 N11 70.02(3) . 3 ?
N12 S12 N21 128.31(7) . 3_554 ?
S11 S12 N21 77.75(3) . 3_554 ?
S22 S12 N21 135.85(3) . 3_554 ?
N11 S12 N21 65.84(4) 3 3_554 ?
N12 S12 S22 79.84(6) . 1_554 ?
S11 S12 S22 78.90(2) . 1_554 ?
S22 S12 S22 171.34(2) . 1_554 ?
N11 S12 S22 113.73(3) 3 1_554 ?
N21 S12 S22 48.48(3) 3_554 1_554 ?
C10 N11 S11 113.80(13) . . ?
C10 N11 N21 86.98(11) . . ?
S11 N11 N21 85.41(7) . . ?
C10 N11 N21 92.88(11) . 1_554 ?
S11 N11 N21 104.32(7) . 1_554 ?
N21 N11 N21 169.34(7) . 1_554 ?
C10 N12 S12 114.99(14) . . ?
C10 N12 N22 98.44(11) . . ?
S12 N12 N22 84.71(7) . . ?
C10 N12 N22 74.70(11) . 1_554 ?
S12 N12 N22 100.40(7) . 1_554 ?
N22 N12 N22 172.68(7) . 1_554 ?
N11 C10 N12 122.47(17) . . ?
N11 C10 C11 119.81(16) . . ?
N12 C10 C11 117.72(17) . . ?
C16 C11 C12 113.77(17) . . ?
C16 C11 C10 122.28(17) . . ?
C12 C11 C10 123.92(17) . . ?
F12 C12 C13 117.24(17) . . ?
F12 C12 C11 118.43(16) . . ?
C13 C12 C11 124.29(18) . . ?
C12 F12 S22 162.63(11) . 4_454 ?
C12 F12 S12 118.72(10) . 4_454 ?
S22 F12 S12 57.92(2) 4_454 4_454 ?
C12 C13 C14 118.85(19) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C15 C14 C13 120.10(19) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 118.88(19) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
F16 C16 C15 116.80(17) . . ?
F16 C16 C11 119.09(17) . . ?
C15 C16 C11 124.10(18) . . ?
N21 S21 S22 94.35(6) . . ?
N21 S21 S11 90.22(6) . . ?
S22 S21 S11 90.23(2) . . ?
N21 S21 S21 154.20(6) . 3 ?
S22 S21 S21 81.54(3) . 3 ?
S11 S21 S21 115.145(16) . 3 ?
N21 S21 S11 151.79(6) . 3 ?
S22 S21 S11 89.89(2) . 3 ?
S11 S21 S11 61.846(14) . 3 ?
S21 S21 S11 54.000(14) 3 3 ?
N21 S21 N21 144.33(6) . 3 ?
S22 S21 N21 56.91(3) . 3 ?
S11 S21 N21 108.76(3) . 3 ?
S21 S21 N21 24.78(3) 3 3 ?
S11 S21 N21 57.78(3) 3 3 ?
N21 S21 N11 140.99(7) . 3 ?
S22 S21 N11 66.02(3) . 3 ?
S11 S21 N11 58.28(3) . 3 ?
S21 S21 N11 59.82(3) 3 3 ?
S11 S21 N11 24.84(2) 3 3 ?
N21 S21 N11 50.85(3) 3 3 ?
N22 S22 S21 94.18(6) . . ?
N22 S22 S12 91.34(7) . . ?
S21 S22 S12 89.57(2) . . ?
N22 S22 N21 154.02(8) . 3 ?
S21 S22 N21 90.65(3) . 3 ?
S12 S22 N21 114.24(3) . 3 ?
N22 S22 N11 147.84(7) . 3 ?
S21 S22 N11 81.93(3) . 3 ?
S12 S22 N11 56.87(3) . 3 ?
N21 S22 N11 58.13(4) 3 3 ?
C20 N21 S21 114.20(13) . . ?
C20 N21 N11 93.78(11) . . ?
S21 N21 N11 89.75(7) . . ?
C20 N22 S22 114.92(14) . . ?
C20 N22 N12 86.50(12) . . ?
S22 N22 N12 88.63(8) . . ?
N21 C20 N22 122.23(17) . . ?
N21 C20 C21 119.73(16) . . ?
N22 C20 C21 118.04(17) . . ?
C22 C21 C26 114.12(17) . . ?
C22 C21 C20 123.21(17) . . ?
C26 C21 C20 122.67(17) . . ?
F22 C22 C23 117.27(17) . . ?
F22 C22 C21 118.54(16) . . ?
C23 C22 C21 124.17(18) . . ?
C22 F22 S12 156.33(11) . 4_455 ?
C22 F22 S22 117.79(10) . 4_454 ?
S12 F22 S22 71.88(3) 4_455 4_454 ?
C22 C23 C24 118.70(19) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C25 C24 C23 120.16(19) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 119.16(19) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
F26 C26 C25 116.91(17) . . ?
F26 C26 C21 119.38(17) . . ?
C25 C26 C21 123.69(18) . . ?

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
N11 S11 S12 N12 -0.45(9) . . . . ?
S21 S11 S12 N12 93.78(6) . . . . ?
S11 S11 S12 N12 157.44(6) 3 . . . ?
S21 S11 S12 N12 -133.12(6) 3_554 . . . ?
N11 S11 S12 N12 164.43(7) 3 . . . ?
N21 S11 S12 N12 -128.36(7) 3_554 . . . ?
S21 S11 S12 N12 -77.10(7) 1_554 . . . ?
N11 S11 S12 S22 -96.07(6) . . . . ?
S21 S11 S12 S22 -1.833(18) . . . . ?
S11 S11 S12 S22 61.829(16) 3 . . . ?
S21 S11 S12 S22 131.262(19) 3_554 . . . ?
N11 S11 S12 S22 68.82(3) 3 . . . ?
N21 S11 S12 S22 136.03(3) 3_554 . . . ?
S21 S11 S12 S22 -172.714(16) 1_554 . . . ?
N11 S11 S12 N11 -164.89(9) . . . 3 ?
S21 S11 S12 N11 -70.65(3) . . . 3 ?
S11 S11 S12 N11 -6.99(3) 3 . . 3 ?
S21 S11 S12 N11 62.44(3) 3_554 . . 3 ?
N21 S11 S12 N11 67.21(4) 3_554 . . 3 ?
S21 S11 S12 N11 118.47(3) 1_554 . . 3 ?
N11 S11 S12 N21 127.91(7) . . . 3_554 ?
S21 S11 S12 N21 -137.86(3) . . . 3_554 ?
S11 S11 S12 N21 -74.20(3) 3 . . 3_554 ?
S21 S11 S12 N21 -4.76(3) 3_554 . . 3_554 ?
N11 S11 S12 N21 -67.21(4) 3 . . 3_554 ?
S21 S11 S12 N21 51.26(3) 1_554 . . 3_554 ?
N11 S11 S12 S22 78.35(6) . . . 1_554 ?
S21 S11 S12 S22 172.583(16) . . . 1_554 ?
S11 S11 S12 S22 -123.755(12) 3 . . 1_554 ?
S21 S11 S12 S22 -54.322(15) 3_554 . . 1_554 ?
N11 S11 S12 S22 -116.77(3) 3 . . 1_554 ?
N21 S11 S12 S22 -49.56(3) 3_554 . . 1_554 ?
S21 S11 S12 S22 1.702(14) 1_554 . . 1_554 ?
S12 S11 N11 C10 0.07(14) . . . . ?
S21 S11 N11 C10 -85.97(13) . . . . ?
S11 S11 N11 C10 -101.98(19) 3 . . . ?
S21 S11 N11 C10 101.12(13) 3_554 . . . ?
N11 S11 N11 C10 -32.6(3) 3 . . . ?
N21 S11 N11 C10 69.69(15) 3_554 . . . ?
S21 S11 N11 C10 100.67(13) 1_554 . . . ?
S12 S11 N11 N21 84.72(4) . . . . ?
S21 S11 N11 N21 -1.31(4) . . . . ?
S11 S11 N11 N21 -17.32(17) 3 . . . ?
S21 S11 N11 N21 -174.22(5) 3_554 . . . ?
N11 S11 N11 N21 52.04(18) 3 . . . ?
N21 S11 N11 N21 154.35(5) 3_554 . . . ?
S21 S11 N11 N21 -174.67(5) 1_554 . . . ?
S12 S11 N11 N21 -99.68(5) . . . 1_554 ?
S21 S11 N11 N21 174.29(4) . . . 1_554 ?
S11 S11 N11 N21 158.28(12) 3 . . 1_554 ?
S21 S11 N11 N21 1.38(10) 3_554 . . 1_554 ?
N11 S11 N11 N21 -132.36(15) 3 . . 1_554 ?
N21 S11 N11 N21 -30.05(9) 3_554 . . 1_554 ?
S21 S11 N11 N21 0.93(4) 1_554 . . 1_554 ?
S11 S12 N12 C10 0.78(14) . . . . ?
S22 S12 N12 C10 95.62(14) . . . . ?
N11 S12 N12 C10 69.4(3) 3 . . . ?
N21 S12 N12 C10 -76.80(16) 3_554 . . . ?
S22 S12 N12 C10 -77.16(14) 1_554 . . . ?
S11 S12 N12 N22 -96.08(4) . . . . ?
S22 S12 N12 N22 -1.24(4) . . . . ?
N11 S12 N12 N22 -27.5(3) 3 . . . ?
N21 S12 N12 N22 -173.66(5) 3_554 . . . ?
S22 S12 N12 N22 -174.02(4) 1_554 . . . ?
S11 S12 N12 N22 78.63(5) . . . 1_554 ?
S22 S12 N12 N22 173.47(4) . . . 1_554 ?
N11 S12 N12 N22 147.2(2) 3 . . 1_554 ?
N21 S12 N12 N22 1.05(9) 3_554 . . 1_554 ?
S22 S12 N12 N22 0.68(4) 1_554 . . 1_554 ?
S11 N11 C10 N12 0.5(2) . . . . ?
N21 N11 C10 N12 -83.12(17) . . . . ?
N21 N11 C10 N12 107.55(17) 1_554 . . . ?
S11 N11 C10 C11 179.58(13) . . . . ?
N21 N11 C10 C11 95.94(15) . . . . ?
N21 N11 C10 C11 -73.39(16) 1_554 . . . ?
S12 N12 C10 N11 -1.0(2) . . . . ?
N22 N12 C10 N11 87.10(18) . . . . ?
N22 N12 C10 N11 -95.49(17) 1_554 . . . ?
S12 N12 C10 C11 179.95(13) . . . . ?
N22 N12 C10 C11 -91.98(15) . . . . ?
N22 N12 C10 C11 85.43(15) 1_554 . . . ?
N11 C10 C11 C16 151.97(18) . . . . ?
N12 C10 C11 C16 -28.9(3) . . . . ?
N11 C10 C11 C12 -30.1(3) . . . . ?
N12 C10 C11 C12 149.05(19) . . . . ?
C16 C11 C12 F12 178.28(16) . . . . ?
C10 C11 C12 F12 0.1(3) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C10 C11 C12 C13 -177.61(18) . . . . ?
C13 C12 F12 S22 175.0(3) . . . 4_454 ?
C11 C12 F12 S22 -2.9(5) . . . 4_454 ?
C13 C12 F12 S12 -111.03(16) . . . 4_454 ?
C11 C12 F12 S12 71.05(18) . . . 4_454 ?
F12 C12 C13 C14 -177.89(18) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 F16 -178.93(18) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C12 C11 C16 F16 178.43(17) . . . . ?
C10 C11 C16 F16 -3.4(3) . . . . ?
C12 C11 C16 C15 -0.5(3) . . . . ?
C10 C11 C16 C15 177.71(19) . . . . ?
N11 S11 S21 N21 2.68(8) . . . . ?
S12 S11 S21 N21 -91.67(6) . . . . ?
S11 S11 S21 N21 175.89(6) 3 . . . ?
S21 S11 S21 N21 175.42(6) 3_554 . . . ?
N11 S11 S21 N21 -155.66(7) 3 . . . ?
N21 S11 S21 N21 -150.93(5) 3_554 . . . ?
S21 S11 S21 N21 37.00(13) 1_554 . . . ?
N11 S11 S21 S22 97.03(6) . . . . ?
S12 S11 S21 S22 2.68(3) . . . . ?
S11 S11 S21 S22 -89.76(2) 3 . . . ?
S21 S11 S21 S22 -90.23(3) 3_554 . . . ?
N11 S11 S21 S22 -61.31(3) 3 . . . ?
N21 S11 S21 S22 -56.58(4) 3_554 . . . ?
S21 S11 S21 S22 131.35(10) 1_554 . . . ?
N11 S11 S21 S21 177.78(6) . . . 3 ?
S12 S11 S21 S21 83.43(3) . . . 3 ?
S11 S11 S21 S21 -9.010(17) 3 . . 3 ?
S21 S11 S21 S21 -9.49(3) 3_554 . . 3 ?
N11 S11 S21 S21 19.44(3) 3 . . 3 ?
N21 S11 S21 S21 24.17(4) 3_554 . . 3 ?
S21 S11 S21 S21 -147.90(10) 1_554 . . 3 ?
N11 S11 S21 S11 -173.21(6) . . . 3 ?
S12 S11 S21 S11 92.44(3) . . . 3 ?
S21 S11 S21 S11 -0.48(2) 3_554 . . 3 ?
N11 S11 S21 S11 28.45(3) 3 . . 3 ?
N21 S11 S21 S11 33.18(4) 3_554 . . 3 ?
S21 S11 S21 S11 -138.89(11) 1_554 . . 3 ?
N11 S11 S21 N21 151.92(6) . . . 3 ?
S12 S11 S21 N21 57.56(3) . . . 3 ?
S11 S11 S21 N21 -34.88(3) 3 . . 3 ?
S21 S11 S21 N21 -35.35(4) 3_554 . . 3 ?
N11 S11 S21 N21 -6.42(4) 3 . . 3 ?
N21 S11 S21 N21 -1.70(3) 3_554 . . 3 ?
S21 S11 S21 N21 -173.77(10) 1_554 . . 3 ?
N11 S11 S21 N11 158.34(6) . . . 3 ?
S12 S11 S21 N11 63.98(3) . . . 3 ?
S11 S11 S21 N11 -28.45(3) 3 . . 3 ?
S21 S11 S21 N11 -28.93(4) 3_554 . . 3 ?
N21 S11 S21 N11 4.72(4) 3_554 . . 3 ?
S21 S11 S21 N11 -167.34(11) 1_554 . . 3 ?
N21 S21 S22 N22 -2.90(9) . . . . ?
S11 S21 S22 N22 -93.13(7) . . . . ?
S21 S21 S22 N22 151.46(7) 3 . . . ?
S11 S21 S22 N22 -154.98(7) 3 . . . ?
N21 S21 S22 N22 154.45(8) 3 . . . ?
N11 S21 S22 N22 -147.88(7) 3 . . . ?
N21 S21 S22 S12 88.42(6) . . . . ?
S11 S21 S22 S12 -1.820(18) . . . . ?
S21 S21 S22 S12 -117.224(15) 3 . . . ?
S11 S21 S22 S12 -63.664(17) 3 . . . ?
N21 S21 S22 S12 -114.23(3) 3 . . . ?
N11 S21 S22 S12 -56.57(3) 3 . . . ?
N21 S21 S22 N21 -157.35(9) . . . 3 ?
S11 S21 S22 N21 112.41(3) . . . 3 ?
S21 S21 S22 N21 -2.99(3) 3 . . 3 ?
S11 S21 S22 N21 50.57(3) 3 . . 3 ?
N11 S21 S22 N21 57.66(4) 3 . . 3 ?
N21 S21 S22 N11 144.99(7) . . . 3 ?
S11 S21 S22 N11 54.75(3) . . . 3 ?
S21 S21 S22 N11 -60.65(3) 3 . . 3 ?
S11 S21 S22 N11 -7.09(3) 3 . . 3 ?
N21 S21 S22 N11 -57.66(4) 3 . . 3 ?
N12 S12 S22 N22 2.48(8) . . . . ?
S11 S12 S22 N22 96.98(6) . . . . ?
N11 S12 S22 N22 174.81(7) 3 . . . ?
N21 S12 S22 N22 173.93(7) 3_554 . . . ?
S22 S12 S22 N22 57.65(18) 1_554 . . . ?
N12 S12 S22 S21 -91.69(6) . . . . ?
S11 S12 S22 S21 2.81(3) . . . . ?
N11 S12 S22 S21 80.63(4) 3 . . . ?
N21 S12 S22 S21 79.76(5) 3_554 . . . ?
S22 S12 S22 S21 -36.52(17) 1_554 . . . ?
N12 S12 S22 N21 177.78(7) . . . 3 ?
S11 S12 S22 N21 -87.72(4) . . . 3 ?
N11 S12 S22 N21 -9.89(4) 3 . . 3 ?
N21 S12 S22 N21 -10.77(4) 3_554 . . 3 ?
S22 S12 S22 N21 -127.05(15) 1_554 . . 3 ?
N12 S12 S22 N11 -172.33(7) . . . 3 ?
S11 S12 S22 N11 -77.83(4) . . . 3 ?
N21 S12 S22 N11 -0.88(5) 3_554 . . 3 ?
S22 S12 S22 N11 -117.16(16) 1_554 . . 3 ?
S22 S21 N21 C20 2.48(14) . . . . ?
S11 S21 N21 C20 92.73(14) . . . . ?
S21 S21 N21 C20 -77.0(2) 3 . . . ?
S11 S21 N21 C20 100.41(17) 3 . . . ?
N21 S21 N21 C20 -31.1(2) 3 . . . ?
N11 S21 N21 C20 58.88(19) 3 . . . ?
S22 S21 N21 N11 -91.55(4) . . . . ?
S11 S21 N21 N11 -1.31(4) . . . . ?
S21 S21 N21 N11 -171.08(11) 3 . . . ?
S11 S21 N21 N11 6.37(14) 3 . . . ?
N21 S21 N21 N11 -125.14(11) 3 . . . ?
N11 S21 N21 N11 -35.16(11) 3 . . . ?
C10 N11 N21 C20 2.51(14) . . . . ?
S11 N11 N21 C20 -111.67(12) . . . . ?
N21 N11 N21 C20 92.0(4) 1_554 . . . ?
C10 N11 N21 S21 116.75(12) . . . . ?
S11 N11 N21 S21 2.57(8) . . . . ?
N21 N11 N21 S21 -153.7(3) 1_554 . . . ?
S21 S22 N22 C20 2.93(15) . . . . ?
S12 S22 N22 C20 -86.74(15) . . . . ?
N21 S22 N22 C20 103.08(18) 3 . . . ?
N11 S22 N22 C20 -78.5(2) 3 . . . ?
S21 S22 N22 N12 88.43(5) . . . . ?
S12 S22 N22 N12 -1.23(4) . . . . ?
N21 S22 N22 N12 -171.42(13) 3 . . . ?
N11 S22 N22 N12 6.95(14) 3 . . . ?
C10 N12 N22 C20 2.87(15) . . . . ?
S12 N12 N22 C20 117.41(12) . . . . ?
N22 N12 N22 C20 -17.2(6) 1_554 . . . ?
C10 N12 N22 S22 -112.20(13) . . . . ?
S12 N12 N22 S22 2.34(8) . . . . ?
N22 N12 N22 S22 -132.2(5) 1_554 . . . ?
S21 N21 C20 N22 -1.0(2) . . . . ?
N11 N21 C20 N22 90.45(18) . . . . ?
S21 N21 C20 C21 178.91(13) . . . . ?
N11 N21 C20 C21 -89.66(16) . . . . ?
S22 N22 C20 N21 -1.9(3) . . . . ?
N12 N22 C20 N21 -88.73(18) . . . . ?
S22 N22 C20 C21 178.24(13) . . . . ?
N12 N22 C20 C21 91.39(15) . . . . ?
N21 C20 C21 C22 -25.4(3) . . . . ?
N22 C20 C21 C22 154.44(19) . . . . ?
N21 C20 C21 C26 153.88(18) . . . . ?
N22 C20 C21 C26 -26.2(3) . . . . ?
C26 C21 C22 F22 178.05(16) . . . . ?
C20 C21 C22 F22 -2.6(3) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
C20 C21 C22 C23 178.76(19) . . . . ?
C23 C22 F22 S12 134.7(2) . . . 4_455 ?
C21 C22 F22 S12 -44.0(4) . . . 4_455 ?
C23 C22 F22 S22 -116.22(16) . . . 4_454 ?
C21 C22 F22 S22 65.02(19) . . . 4_454 ?
F22 C22 C23 C24 -178.32(18) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 F26 -178.73(18) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C22 C21 C26 F26 179.10(17) . . . . ?
C20 C21 C26 F26 -0.3(3) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
C20 C21 C26 C25 -178.91(18) . . . . ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 736247'

_chemical_name_systematic        
;
3,4-difluoro-1,2,3,5-dithiadiazolyl
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H3 F2 N2 S2'
_chemical_formula_sum            'C7 H3 F2 N2 S2'
_chemical_formula_weight         217.23

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.543(2)
_cell_length_b                   11.193(2)
_cell_length_c                   18.688(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.87(3)
_cell_angle_gamma                90.00
_cell_volume                     1574.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    30
_cell_measurement_theta_min      10.62
_cell_measurement_theta_max      19.83

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   'North et al., 1968'

_exptl_special_details           ?

_diffrn_ambient_temperature      150(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  'Rigaku AFC-7R'
_diffrn_measurement_method       ω-2θ
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0.2
_diffrn_reflns_number            2237
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         22.50
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             2054
_reflns_number_gt                1467
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'AFC Control Software (Rigaku/MSC, 1995)'
_computing_cell_refinement       'AFC Control Software (Rigaku/MSC, 1995)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  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 > 2sigma(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)+(0.0645P)²+0.1614P] 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         2054
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.084

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
S11 S 0.28648(17) 0.09230(11) 0.37560(7) 0.0252(4) Uani 1 1 d . . .
S12 S 0.29780(17) 0.27167(11) 0.34488(7) 0.0253(4) Uani 1 1 d . . .
N11 N 0.2011(5) 0.1207(4) 0.4516(2) 0.0254(11) Uani 1 1 d . . .
N12 N 0.2187(5) 0.3218(4) 0.4181(2) 0.0246(10) Uani 1 1 d . . .
C10 C 0.1763(6) 0.2372(4) 0.4641(3) 0.0217(12) Uani 1 1 d . . .
C11 C 0.1025(6) 0.2736(4) 0.5319(3) 0.0173(11) Uani 1 1 d . . .
C12 C 0.0309(6) 0.1888(4) 0.5765(3) 0.0200(12) Uani 1 1 d . . .
H12A H 0.0241 0.1070 0.5630 0.024 Uiso 1 1 calc R . .
C13 C -0.0291(6) 0.2265(5) 0.6399(3) 0.0224(12) Uani 1 1 d . . .
F13 F -0.0987(4) 0.1472(3) 0.68514(16) 0.0365(8) Uani 1 1 d . . .
C14 C -0.0216(6) 0.3451(5) 0.6599(3) 0.0234(12) Uani 1 1 d . . .
F14 F -0.0803(4) 0.3762(3) 0.72459(16) 0.0358(8) Uani 1 1 d . . .
C15 C 0.0464(6) 0.4296(5) 0.6171(3) 0.0270(13) Uani 1 1 d . . .
H15A H 0.0512 0.5112 0.6311 0.032 Uiso 1 1 calc R . .
C16 C 0.1083(6) 0.3935(4) 0.5524(3) 0.0230(12) Uani 1 1 d . . .
H16A H 0.1553 0.4512 0.5216 0.028 Uiso 1 1 calc R . .
S21 S 0.66741(17) 0.10397(11) 0.44497(7) 0.0238(4) Uani 1 1 d . . .
S22 S 0.69278(16) 0.28285(11) 0.41445(7) 0.0237(4) Uani 1 1 d . . .
N21 N 0.5964(5) 0.1356(4) 0.5232(2) 0.0211(10) Uani 1 1 d . . .
N22 N 0.6275(5) 0.3362(4) 0.4892(2) 0.0234(10) Uani 1 1 d . . .
C20 C 0.5874(6) 0.2533(4) 0.5366(3) 0.0196(12) Uani 1 1 d . . .
C21 C 0.5291(6) 0.2915(4) 0.6068(3) 0.0185(12) Uani 1 1 d . . .
C22 C 0.4637(6) 0.2074(4) 0.6535(3) 0.0221(12) Uani 1 1 d . . .
H22A H 0.4595 0.1253 0.6407 0.027 Uiso 1 1 calc R . .
C23 C 0.4061(6) 0.2435(5) 0.7173(3) 0.0268(13) Uani 1 1 d . . .
F23 F 0.3390(4) 0.1631(3) 0.76279(16) 0.0425(9) Uani 1 1 d . . .
C24 C 0.4124(6) 0.3618(5) 0.7376(3) 0.0242(12) Uani 1 1 d . . .
F24 F 0.3520(4) 0.3938(3) 0.80086(16) 0.0373(8) Uani 1 1 d . . .
C25 C 0.4787(6) 0.4462(5) 0.6933(3) 0.0263(13) Uani 1 1 d . . .
H25A H 0.4851 0.5276 0.7076 0.032 Uiso 1 1 calc R . .
C26 C 0.5364(6) 0.4117(4) 0.6275(3) 0.0222(12) Uani 1 1 d . . .
H26A H 0.5810 0.4698 0.5964 0.027 Uiso 1 1 calc R . .


_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
S11 N11 1.630(4) . ?
S11 S12 2.0915(18) . ?
S11 S21 3.074(2) . ?
S11 F13 3.203(3) 3_556 ?
S11 N21 3.262(4) 3_656 ?
S12 N12 1.629(4) . ?
S12 S22 3.172(2) . ?
N11 C10 1.340(6) . ?
N11 N21 3.189(6) . ?
N11 S21 3.284(4) 3_656 ?
N12 C10 1.332(6) . ?
N12 N22 3.278(6) . ?
C10 C11 1.476(7) . ?
C11 C12 1.396(7) . ?
C11 C16 1.396(7) . ?
C12 C13 1.364(7) . ?
C12 H12A 0.9500 . ?
C13 F13 1.356(6) . ?
C13 C14 1.379(7) . ?
F13 S12 3.265(3) 4_566 ?
C14 F14 1.360(6) . ?
C14 C15 1.363(7) . ?
F14 S12 2.986(3) 4_566 ?
F14 S11 3.079(3) 4_566 ?
C15 C16 1.384(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
S21 N21 1.630(4) . ?
S21 S22 2.0941(18) . ?
S21 N11 3.284(4) 3_656 ?
S22 N22 1.625(4) . ?
N21 C20 1.343(6) . ?
N21 S11 3.262(4) 3_656 ?
N22 C20 1.331(6) . ?
C20 C21 1.476(7) . ?
C21 C22 1.396(7) . ?
C21 C26 1.399(7) . ?
C22 C23 1.357(7) . ?
C22 H22A 0.9500 . ?
C23 F23 1.358(6) . ?
C23 C24 1.377(8) . ?
F23 S22 3.168(3) 4_566 ?
C24 F24 1.345(6) . ?
C24 C25 1.372(7) . ?
F24 S21 3.114(3) 4_566 ?
F24 S22 3.194(3) 4_566 ?
C25 C26 1.386(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

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
N11 S11 S12 94.47(16) . . ?
N11 S11 S21 92.14(15) . . ?
S12 S11 S21 91.18(6) . . ?
N11 S11 F13 106.29(16) . 3_556 ?
S12 S11 F13 136.99(9) . 3_556 ?
S21 S11 F13 124.28(7) . 3_556 ?
N11 S11 N21 75.80(16) . 3_656 ?
S12 S11 N21 153.57(10) . 3_656 ?
S21 S11 N21 65.16(8) . 3_656 ?
F13 S11 N21 69.33(9) 3_556 3_656 ?
N12 S12 S11 94.37(16) . . ?
N12 S12 S22 91.68(15) . . ?
S11 S12 S22 88.85(6) . . ?
C10 N11 S11 114.1(3) . . ?
C10 N11 N21 90.8(3) . . ?
S11 N11 N21 87.85(17) . . ?
C10 N11 S21 133.1(3) . 3_656 ?
S11 N11 S21 104.01(18) . 3_656 ?
N21 N11 S21 63.67(11) . 3_656 ?
C10 N12 S12 114.5(4) . . ?
C10 N12 N22 91.9(3) . . ?
S12 N12 N22 88.24(18) . . ?
N12 C10 N11 122.5(5) . . ?
N12 C10 C11 118.6(4) . . ?
N11 C10 C11 118.9(4) . . ?
C12 C11 C16 119.7(5) . . ?
C12 C11 C10 120.5(4) . . ?
C16 C11 C10 119.7(5) . . ?
C13 C12 C11 118.2(5) . . ?
C13 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
F13 C13 C12 120.3(5) . . ?
F13 C13 C14 118.1(5) . . ?
C12 C13 C14 121.6(5) . . ?
C13 F13 S12 120.9(3) . 4_566 ?
F14 C14 C15 120.2(5) . . ?
F14 C14 C13 118.6(5) . . ?
C15 C14 C13 121.3(5) . . ?
C14 F14 S12 131.4(3) . 4_566 ?
C14 F14 S11 171.7(3) . 4_566 ?
S12 F14 S11 40.31(5) 4_566 4_566 ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.9 . . ?
C15 C16 C11 121.0(5) . . ?
C15 C16 H16A 119.5 . . ?
C11 C16 H16A 119.5 . . ?
N21 S21 S22 94.48(16) . . ?
N21 S21 S11 91.89(15) . . ?
S22 S21 S11 91.48(6) . . ?
N21 S21 N11 75.11(16) . 3_656 ?
S22 S21 N11 149.64(10) . 3_656 ?
S11 S21 N11 116.89(8) . 3_656 ?
N22 S22 S21 94.51(16) . . ?
N22 S22 S12 92.07(15) . . ?
S21 S22 S12 88.47(6) . . ?
C20 N21 S21 113.8(3) . . ?
C20 N21 N11 94.1(3) . . ?
S21 N21 N11 88.10(17) . . ?
C20 N21 S11 132.4(3) . 3_656 ?
S21 N21 S11 104.92(18) . 3_656 ?
N11 N21 S11 114.28(14) . 3_656 ?
C20 N22 S22 114.3(3) . . ?
C20 N22 N12 89.2(3) . . ?
S22 N22 N12 88.00(18) . . ?
N22 C20 N21 122.9(5) . . ?
N22 C20 C21 119.0(4) . . ?
N21 C20 C21 118.1(4) . . ?
C22 C21 C26 118.9(5) . . ?
C22 C21 C20 120.0(4) . . ?
C26 C21 C20 121.1(5) . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 F23 120.5(5) . . ?
C22 C23 C24 121.3(5) . . ?
F23 C23 C24 118.1(5) . . ?
C23 F23 S22 126.9(3) . 4_566 ?
F24 C24 C25 120.4(5) . . ?
F24 C24 C23 119.4(5) . . ?
C25 C24 C23 120.2(5) . . ?
C24 F24 S21 163.9(3) . 4_566 ?
C24 F24 S22 125.8(3) . 4_566 ?
S21 F24 S22 38.75(5) 4_566 4_566 ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H26A 119.9 . . ?
C21 C26 H26A 119.9 . . ?

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
N11 S11 S12 N12 1.4(2) . . . . ?
S21 S11 S12 N12 -90.83(15) . . . . ?
F13 S11 S12 N12 121.17(18) 3_556 . . . ?
N21 S11 S12 N12 -65.3(3) 3_656 . . . ?
N11 S11 S12 S22 93.00(15) . . . . ?
S21 S11 S12 S22 0.76(5) . . . . ?
F13 S11 S12 S22 -147.23(11) 3_556 . . . ?
N21 S11 S12 S22 26.3(2) 3_656 . . . ?
S12 S11 N11 C10 -0.9(4) . . . . ?
S21 S11 N11 C10 90.4(3) . . . . ?
F13 S11 N11 C10 -142.8(3) 3_556 . . . ?
N21 S11 N11 C10 154.1(4) 3_656 . . . ?
S12 S11 N11 N21 -90.77(11) . . . . ?
S21 S11 N11 N21 0.58(11) . . . . ?
F13 S11 N11 N21 127.32(11) 3_556 . . . ?
N21 S11 N11 N21 64.28(14) 3_656 . . . ?
S12 S11 N11 S21 -152.94(11) . . . 3_656 ?
S21 S11 N11 S21 -61.59(12) . . . 3_656 ?
F13 S11 N11 S21 65.15(15) 3_556 . . 3_656 ?
N21 S11 N11 S21 2.11(11) 3_656 . . 3_656 ?
S11 S12 N12 C10 -1.7(3) . . . . ?
S22 S12 N12 C10 -90.7(3) . . . . ?
S11 S12 N12 N22 89.59(11) . . . . ?
S22 S12 N12 N22 0.61(10) . . . . ?
S12 N12 C10 N11 1.5(6) . . . . ?
N22 N12 C10 N11 -87.4(4) . . . . ?
S12 N12 C10 C11 -179.7(3) . . . . ?
N22 N12 C10 C11 91.4(4) . . . . ?
S11 N11 C10 N12 -0.1(6) . . . . ?
N21 N11 C10 N12 87.8(4) . . . . ?
S21 N11 C10 N12 141.3(4) 3_656 . . . ?
S11 N11 C10 C11 -179.0(3) . . . . ?
N21 N11 C10 C11 -91.0(4) . . . . ?
S21 N11 C10 C11 -37.5(6) 3_656 . . . ?
N12 C10 C11 C12 170.0(4) . . . . ?
N11 C10 C11 C12 -11.1(7) . . . . ?
N12 C10 C11 C16 -11.5(7) . . . . ?
N11 C10 C11 C16 167.4(4) . . . . ?
C16 C11 C12 C13 -1.1(7) . . . . ?
C10 C11 C12 C13 177.4(4) . . . . ?
C11 C12 C13 F13 -179.6(4) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C12 C13 F13 S12 173.0(3) . . . 4_566 ?
C14 C13 F13 S12 -7.1(5) . . . 4_566 ?
F13 C13 C14 F14 1.5(7) . . . . ?
C12 C13 C14 F14 -178.6(4) . . . . ?
F13 C13 C14 C15 -179.9(4) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C15 C14 F14 S12 -172.4(3) . . . 4_566 ?
C13 C14 F14 S12 6.2(6) . . . 4_566 ?
C15 C14 F14 S11 -166.7(16) . . . 4_566 ?
C13 C14 F14 S11 12(2) . . . 4_566 ?
F14 C14 C15 C16 178.6(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C11 -0.5(7) . . . . ?
C12 C11 C16 C15 1.0(7) . . . . ?
C10 C11 C16 C15 -177.5(4) . . . . ?
N11 S11 S21 N21 -1.1(2) . . . . ?
S12 S11 S21 N21 93.38(16) . . . . ?
F13 S11 S21 N21 -112.57(16) 3_556 . . . ?
N21 S11 S21 N21 -74.42(18) 3_656 . . . ?
N11 S11 S21 S22 -95.67(16) . . . . ?
S12 S11 S21 S22 -1.15(8) . . . . ?
F13 S11 S21 S22 152.90(9) 3_556 . . . ?
N21 S11 S21 S22 -168.95(10) 3_656 . . . ?
N11 S11 S21 N11 73.10(19) . . . 3_656 ?
S12 S11 S21 N11 167.62(10) . . . 3_656 ?
F13 S11 S21 N11 -38.32(13) 3_556 . . 3_656 ?
N21 S11 S21 N11 -0.18(11) 3_656 . . 3_656 ?
N21 S21 S22 N22 0.7(2) . . . . ?
S11 S21 S22 N22 92.72(15) . . . . ?
N11 S21 S22 N22 -67.2(2) 3_656 . . . ?
N21 S21 S22 S12 -91.25(15) . . . . ?
S11 S21 S22 S12 0.76(5) . . . . ?
N11 S21 S22 S12 -159.15(18) 3_656 . . . ?
N12 S12 S22 N22 -1.2(2) . . . . ?
S11 S12 S22 N22 -95.58(16) . . . . ?
N12 S12 S22 S21 93.22(16) . . . . ?
S11 S12 S22 S21 -1.12(7) . . . . ?
S22 S21 N21 C20 -1.5(3) . . . . ?
S11 S21 N21 C20 -93.1(3) . . . . ?
N11 S21 N21 C20 149.6(4) 3_656 . . . ?
S22 S21 N21 N11 92.22(11) . . . . ?
S11 S21 N21 N11 0.58(11) . . . . ?
N11 S21 N21 N11 -116.77(12) 3_656 . . . ?
S22 S21 N21 S11 -153.14(11) . . . 3_656 ?
S11 S21 N21 S11 115.23(11) . . . 3_656 ?
N11 S21 N21 S11 -2.12(11) 3_656 . . 3_656 ?
C10 N11 N21 C20 -1.5(4) . . . . ?
S11 N11 N21 C20 112.6(3) . . . . ?
S21 N11 N21 C20 -140.6(3) 3_656 . . . ?
C10 N11 N21 S21 -115.2(3) . . . . ?
S11 N11 N21 S21 -1.1(2) . . . . ?
S21 N11 N21 S21 105.70(17) 3_656 . . . ?
C10 N11 N21 S11 139.2(3) . . . 3_656 ?
S11 N11 N21 S11 -106.63(18) . . . 3_656 ?
S21 N11 N21 S11 0.17(11) 3_656 . . 3_656 ?
S21 S22 N22 C20 0.2(3) . . . . ?
S12 S22 N22 C20 88.8(3) . . . . ?
S21 S22 N22 N12 -88.01(11) . . . . ?
S12 S22 N22 N12 0.62(10) . . . . ?
C10 N12 N22 C20 -1.1(4) . . . . ?
S12 N12 N22 C20 -115.5(3) . . . . ?
C10 N12 N22 S22 113.2(3) . . . . ?
S12 N12 N22 S22 -1.2(2) . . . . ?
S22 N22 C20 N21 -1.3(6) . . . . ?
N12 N22 C20 N21 86.1(4) . . . . ?
S22 N22 C20 C21 179.1(3) . . . . ?
N12 N22 C20 C21 -93.5(4) . . . . ?
S21 N21 C20 N22 2.0(6) . . . . ?
N11 N21 C20 N22 -87.7(4) . . . . ?
S11 N21 C20 N22 143.6(4) 3_656 . . . ?
S21 N21 C20 C21 -178.4(3) . . . . ?
N11 N21 C20 C21 91.9(4) . . . . ?
S11 N21 C20 C21 -36.8(6) 3_656 . . . ?
N22 C20 C21 C22 171.4(4) . . . . ?
N21 C20 C21 C22 -8.2(6) . . . . ?
N22 C20 C21 C26 -7.9(7) . . . . ?
N21 C20 C21 C26 172.5(4) . . . . ?
C26 C21 C22 C23 1.0(7) . . . . ?
C20 C21 C22 C23 -178.3(4) . . . . ?
C21 C22 C23 F23 178.8(4) . . . . ?
C21 C22 C23 C24 -0.7(7) . . . . ?
C22 C23 F23 S22 -179.8(3) . . . 4_566 ?
C24 C23 F23 S22 -0.3(6) . . . 4_566 ?
C22 C23 C24 F24 179.2(4) . . . . ?
F23 C23 C24 F24 -0.3(7) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
F23 C23 C24 C25 -179.9(4) . . . . ?
C25 C24 F24 S21 166.1(8) . . . 4_566 ?
C23 C24 F24 S21 -13.5(13) . . . 4_566 ?
C25 C24 F24 S22 -179.7(3) . . . 4_566 ?
C23 C24 F24 S22 0.7(6) . . . 4_566 ?
F24 C24 C25 C26 -178.5(4) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C24 C25 C26 C21 -0.8(7) . . . . ?
C22 C21 C26 C25 -0.2(7) . . . . ?
C20 C21 C26 C25 179.1(4) . . . . ?

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 736248'

_chemical_name_systematic        
;
3,5-difluoro-1,2,3,5-dithiadiazolyl
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H3 F2 N2 S2'
_chemical_formula_sum            'C7 H3 F2 N2 S2'
_chemical_formula_weight         217.23

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   7.058(3)
_cell_length_b                   15.045(5)
_cell_length_c                   16.258(6)
_cell_angle_alpha                66.79(3)
_cell_angle_beta                 84.17(3)
_cell_angle_gamma                80.40(3)
_cell_volume                     1563.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    30
_cell_measurement_theta_min      14.36
_cell_measurement_theta_max      22.24

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      200(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  'Rigaku AFC-7R'
_diffrn_measurement_method       ω-2θ
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0.3
_diffrn_reflns_number            5739
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             5509
_reflns_number_gt                3376
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'AFC Control Software (Rigaku/MSC, 1995)'
_computing_cell_refinement       'AFC Control Software (Rigaku/MSC, 1995)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  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 > 2sigma(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)+(0.1033P)²] 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         5509
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2024
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.123

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
S11 S 0.2839(3) 0.49913(12) 0.23442(12) 0.0368(5) Uani 1 1 d . . .
S12 S 0.3043(3) 0.53777(12) 0.09571(12) 0.0366(5) Uani 1 1 d . . .
N11 N 0.3434(8) 0.3829(4) 0.2576(3) 0.0310(13) Uani 1 1 d . . .
N12 N 0.3706(8) 0.4265(4) 0.1021(4) 0.0330(13) Uani 1 1 d . . .
C10 C 0.3832(9) 0.3596(4) 0.1862(4) 0.0271(14) Uani 1 1 d . . .
C11 C 0.4471(9) 0.2563(4) 0.2010(4) 0.0256(14) Uani 1 1 d . . .
C12 C 0.4385(9) 0.1847(4) 0.2874(4) 0.0250(14) Uani 1 1 d . . .
H12A H 0.3874 0.2015 0.3365 0.030 Uiso 1 1 calc R . .
C13 C 0.5057(9) 0.0890(5) 0.2999(4) 0.0295(15) Uani 1 1 d . . .
F13 F 0.5006(6) 0.0202(3) 0.3833(3) 0.0491(12) Uani 1 1 d . . .
C14 C 0.5812(9) 0.0609(5) 0.2316(5) 0.0306(15) Uani 1 1 d . . .
H14A H 0.6260 -0.0056 0.2418 0.037 Uiso 1 1 calc R . .
C15 C 0.5894(9) 0.1332(5) 0.1476(5) 0.0335(16) Uani 1 1 d . . .
F15 F 0.6685(7) 0.1076(3) 0.0789(3) 0.0509(12) Uani 1 1 d . . .
C16 C 0.5232(9) 0.2301(5) 0.1301(4) 0.0287(15) Uani 1 1 d . . .
H16A H 0.5294 0.2781 0.0709 0.034 Uiso 1 1 calc R . .
S21 S 0.7170(3) 0.51696(12) 0.23426(12) 0.0335(4) Uani 1 1 d . . .
S22 S 0.7340(3) 0.56180(12) 0.09453(12) 0.0351(4) Uani 1 1 d . . .
N21 N 0.7976(8) 0.4029(4) 0.2527(4) 0.0314(13) Uani 1 1 d . . .
N22 N 0.8170(8) 0.4534(4) 0.0969(4) 0.0328(13) Uani 1 1 d . . .
C20 C 0.8402(9) 0.3846(5) 0.1794(4) 0.0282(15) Uani 1 1 d . . .
C21 C 0.9235(8) 0.2846(4) 0.1883(4) 0.0241(14) Uani 1 1 d . . .
C22 C 0.9214(9) 0.2078(5) 0.2726(4) 0.0290(15) Uani 1 1 d . . .
H22A H 0.8690 0.2193 0.3243 0.035 Uiso 1 1 calc R . .
C23 C 0.9970(10) 0.1153(5) 0.2785(4) 0.0323(16) Uani 1 1 d . . .
F23 F 0.9944(7) 0.0410(3) 0.3598(3) 0.0503(12) Uani 1 1 d . . .
C24 C 1.0748(9) 0.0940(5) 0.2073(5) 0.0333(16) Uani 1 1 d . . .
H24A H 1.1259 0.0292 0.2135 0.040 Uiso 1 1 calc R . .
C25 C 1.0753(9) 0.1708(5) 0.1262(4) 0.0299(15) Uani 1 1 d . . .
F25 F 1.1553(6) 0.1522(3) 0.0533(3) 0.0497(12) Uani 1 1 d . . .
C26 C 1.0013(9) 0.2656(5) 0.1142(4) 0.0322(16) Uani 1 1 d . . .
H26A H 1.0036 0.3167 0.0565 0.039 Uiso 1 1 calc R . .
S31 S -0.0809(3) 0.88682(12) 0.11100(11) 0.0341(4) Uani 1 1 d . . .
S32 S -0.0055(3) 0.73882(13) 0.13258(12) 0.0356(4) Uani 1 1 d . . .
N31 N -0.0815(8) 0.8677(4) 0.2170(3) 0.0314(13) Uani 1 1 d . . .
N32 N 0.0070(8) 0.7027(4) 0.2401(4) 0.0331(13) Uani 1 1 d . . .
C30 C -0.0387(8) 0.7745(4) 0.2709(4) 0.0250(14) Uani 1 1 d . . .
C31 C -0.0381(9) 0.7494(5) 0.3683(4) 0.0266(14) Uani 1 1 d . . .
C32 C -0.1093(9) 0.8196(5) 0.4029(4) 0.0277(14) Uani 1 1 d . . .
H32A H -0.1581 0.8838 0.3643 0.033 Uiso 1 1 calc R . .
C33 C -0.1087(9) 0.7955(5) 0.4937(4) 0.0319(16) Uani 1 1 d . . .
F33 F -0.1790(6) 0.8629(3) 0.5270(3) 0.0491(12) Uani 1 1 d . . .
C34 C -0.0425(9) 0.7034(5) 0.5525(4) 0.0348(17) Uani 1 1 d . . .
H34A H -0.0458 0.6870 0.6153 0.042 Uiso 1 1 calc R . .
C35 C 0.0291(10) 0.6360(5) 0.5152(5) 0.0343(16) Uani 1 1 d . . .
F35 F 0.0979(6) 0.5441(3) 0.5723(3) 0.0490(12) Uani 1 1 d . . .
C36 C 0.0333(9) 0.6548(5) 0.4262(4) 0.0307(15) Uani 1 1 d . . .
H36A H 0.0828 0.6055 0.4040 0.037 Uiso 1 1 calc R . .
S41 S 0.3583(3) 0.91035(12) 0.09295(11) 0.0321(4) Uani 1 1 d . . .
S42 S 0.4391(3) 0.76577(13) 0.10475(12) 0.0345(4) Uani 1 1 d . . .
N41 N 0.3722(8) 0.8837(4) 0.1997(4) 0.0315(13) Uani 1 1 d . . .
N42 N 0.4677(8) 0.7232(4) 0.2119(4) 0.0335(13) Uani 1 1 d . . .
C40 C 0.4310(9) 0.7895(5) 0.2483(4) 0.0286(15) Uani 1 1 d . . .
C41 C 0.4472(9) 0.7594(4) 0.3462(4) 0.0253(14) Uani 1 1 d . . .
C42 C 0.3757(9) 0.8234(5) 0.3873(4) 0.0262(14) Uani 1 1 d . . .
H42A H 0.3189 0.8879 0.3530 0.031 Uiso 1 1 calc R . .
C43 C 0.3874(9) 0.7930(5) 0.4777(5) 0.0340(16) Uani 1 1 d . . .
F43 F 0.3116(6) 0.8549(3) 0.5181(3) 0.0453(11) Uani 1 1 d . . .
C44 C 0.4691(9) 0.7006(5) 0.5308(4) 0.0323(16) Uani 1 1 d . . .
H44A H 0.4762 0.6804 0.5938 0.039 Uiso 1 1 calc R . .
C45 C 0.5397(9) 0.6395(5) 0.4875(4) 0.0321(16) Uani 1 1 d . . .
F45 F 0.6219(6) 0.5475(3) 0.5385(3) 0.0464(11) Uani 1 1 d . . .
C46 C 0.5323(9) 0.6652(5) 0.3969(4) 0.0296(15) Uani 1 1 d . . .
H46A H 0.5834 0.6203 0.3697 0.036 Uiso 1 1 calc R . .


_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
S11 N11 1.627(5) . ?
S11 S12 2.091(3) . ?
S11 S21 3.113(3) . ?
S11 N32 3.376(6) . ?
S11 S32 3.666(3) . ?
S11 N42 3.684(6) . ?
S11 S21 3.965(3) 1_455 ?
S11 S42 4.008(3) . ?
S12 N12 1.626(5) . ?
S12 S22 3.111(3) . ?
S12 N22 3.276(6) 2_665 ?
S12 S32 3.640(3) . ?
S12 S42 3.769(3) . ?
S12 S22 3.982(3) 1_455 ?
N11 C10 1.330(8) . ?
N11 N21 3.260(8) . ?
N12 C10 1.343(8) . ?
N12 N22 3.231(8) . ?
N12 S22 3.284(6) 2_665 ?
C10 C11 1.473(8) . ?
C11 C16 1.391(9) . ?
C11 C12 1.396(9) . ?
C12 C13 1.378(8) . ?
C12 H12A 0.9500 . ?
C13 F13 1.345(7) . ?
C13 C14 1.368(9) . ?
C14 C15 1.373(9) . ?
C14 H14A 0.9500 . ?
C15 F15 1.359(7) . ?
C15 C16 1.378(9) . ?
F15 S42 2.936(5) 2_665 ?
F15 S41 2.938(4) 2_665 ?
F15 S31 3.361(4) 1_645 ?
C16 H16A 0.9500 . ?
S21 N21 1.631(5) . ?
S21 S22 2.096(3) . ?
S21 N42 3.205(6) . ?
S21 N32 3.763(6) 1_655 ?
S21 S42 3.804(3) . ?
S21 S32 3.858(3) 1_655 ?
S22 N22 1.626(5) . ?
S22 S42 3.461(3) . ?
S22 S32 3.744(3) 1_655 ?
N21 C20 1.321(8) . ?
N22 C20 1.338(8) . ?
C20 C21 1.477(8) . ?
C21 C26 1.385(9) . ?
C21 C22 1.403(9) . ?
C22 C23 1.373(9) . ?
C22 H22A 0.9500 . ?
C23 F23 1.354(7) . ?
C23 C24 1.360(9) . ?
C24 C25 1.369(9) . ?
C24 H24A 0.9500 . ?
C25 F25 1.370(7) . ?
C25 C26 1.377(9) . ?
F25 S32 3.017(5) 2_665 ?
F25 S31 3.062(4) 2_665 ?
C26 H26A 0.9500 . ?
S31 N31 1.632(5) . ?
S31 S32 2.096(3) . ?
S31 S41 3.150(3) . ?
S31 S41 3.945(3) 1_455 ?
S32 N32 1.621(6) . ?
S32 S42 3.195(3) . ?
S32 S42 3.927(3) 1_455 ?
N31 C30 1.330(8) . ?
N31 N41 3.227(8) . ?
N32 C30 1.341(8) . ?
N32 N42 3.286(8) . ?
C30 C31 1.477(8) . ?
C31 C32 1.385(9) . ?
C31 C36 1.403(9) . ?
C32 C33 1.374(9) . ?
C32 H32A 0.9500 . ?
C33 F33 1.333(7) . ?
C33 C34 1.372(9) . ?
C34 C35 1.379(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.359(9) . ?
C35 F35 1.366(7) . ?
F35 S21 3.255(5) 2_666 ?
C36 H36A 0.9500 . ?
S41 N41 1.630(5) . ?
S41 S42 2.091(2) . ?
S42 N42 1.623(6) . ?
N41 C40 1.339(8) . ?
N42 C40 1.327(8) . ?
C40 C41 1.485(9) . ?
C41 C42 1.381(9) . ?
C41 C46 1.395(8) . ?
C42 C43 1.364(9) . ?
C42 H42A 0.9500 . ?
C43 F43 1.351(8) . ?
C43 C44 1.378(9) . ?
C44 C45 1.370(10) . ?
C44 H44A 0.9500 . ?
C45 F45 1.366(7) . ?
C45 C46 1.371(9) . ?
C46 H46A 0.9500 . ?

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
N11 S11 S12 94.3(2) . . ?
N11 S11 S21 88.9(2) . . ?
S12 S11 S21 90.30(9) . . ?
N11 S11 N32 156.6(2) . . ?
S12 S11 N32 98.79(12) . . ?
S21 S11 N32 110.29(12) . . ?
N11 S11 S32 155.2(2) . . ?
S12 S11 S32 72.67(8) . . ?
S21 S11 S32 111.69(7) . . ?
N32 S11 S32 26.20(10) . . ?
N11 S11 N42 144.0(2) . . ?
S12 S11 N42 91.51(12) . . ?
S21 S11 N42 55.52(10) . . ?
N32 S11 N42 55.28(13) . . ?
S32 S11 N42 59.37(10) . . ?
N11 S11 S21 99.6(2) . 1_455 ?
S12 S11 S21 90.82(9) . 1_455 ?
S21 S11 S21 171.33(8) . 1_455 ?
N32 S11 S21 61.05(11) . 1_455 ?
S32 S11 S21 60.58(6) . 1_455 ?
N42 S11 S21 115.86(10) . 1_455 ?
N11 S11 S42 145.7(2) . . ?
S12 S11 S42 68.17(8) . . ?
S21 S11 S42 63.11(6) . . ?
N32 S11 S42 57.70(11) . . ?
S32 S11 S42 48.96(5) . . ?
N42 S11 S42 23.88(9) . . ?
S21 S11 S42 109.48(6) 1_455 . ?
N12 S12 S11 94.6(2) . . ?
N12 S12 S22 89.4(2) . . ?
S11 S12 S22 89.76(9) . . ?
N12 S12 N22 76.8(2) . 2_665 ?
S11 S12 N22 155.82(14) . 2_665 ?
S22 S12 N22 112.40(12) . 2_665 ?
N12 S12 S32 156.9(2) . . ?
S11 S12 S32 74.07(8) . . ?
S22 S12 S32 110.15(7) . . ?
N22 S12 S32 105.26(11) 2_665 . ?
N12 S12 S42 148.4(2) . . ?
S11 S12 S42 80.83(8) . . ?
S22 S12 S42 59.49(6) . . ?
N22 S12 S42 118.15(11) 2_665 . ?
S32 S12 S42 51.06(5) . . ?
N12 S12 S22 102.1(2) . 1_455 ?
S11 S12 S22 89.22(9) . 1_455 ?
S22 S12 S22 168.51(8) . 1_455 ?
N22 S12 S22 70.99(11) 2_665 1_455 ?
S32 S12 S22 58.63(5) . 1_455 ?
S42 S12 S22 109.07(6) . 1_455 ?
C10 N11 S11 114.5(5) . . ?
C10 N11 N21 87.3(4) . . ?
S11 N11 N21 91.0(2) . . ?
C10 N12 S12 114.0(5) . . ?
C10 N12 N22 91.0(4) . . ?
S12 N12 N22 90.5(3) . . ?
C10 N12 S22 137.6(4) . 2_665 ?
S12 N12 S22 103.0(2) . 2_665 ?
N22 N12 S22 109.11(19) . 2_665 ?
N11 C10 N12 122.6(6) . . ?
N11 C10 C11 118.1(6) . . ?
N12 C10 C11 119.3(6) . . ?
C16 C11 C12 119.9(6) . . ?
C16 C11 C10 120.4(6) . . ?
C12 C11 C10 119.7(6) . . ?
C13 C12 C11 118.6(6) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
F13 C13 C14 118.3(6) . . ?
F13 C13 C12 118.6(6) . . ?
C14 C13 C12 123.0(6) . . ?
C13 C14 C15 117.0(6) . . ?
C13 C14 H14A 121.5 . . ?
C15 C14 H14A 121.5 . . ?
F15 C15 C14 118.2(6) . . ?
F15 C15 C16 118.8(6) . . ?
C14 C15 C16 123.1(6) . . ?
C15 F15 S42 119.0(4) . 2_665 ?
C15 F15 S41 151.5(4) . 2_665 ?
S42 F15 S41 41.71(7) 2_665 2_665 ?
C15 F15 S31 122.8(4) . 1_645 ?
S42 F15 S31 117.30(13) 2_665 1_645 ?
S41 F15 S31 77.02(10) 2_665 1_645 ?
C15 C16 C11 118.5(6) . . ?
C15 C16 H16A 120.8 . . ?
C11 C16 H16A 120.8 . . ?
N21 S21 S22 94.3(2) . . ?
N21 S21 S11 96.3(2) . . ?
S22 S21 S11 89.63(9) . . ?
N21 S21 N42 167.2(2) . . ?
S22 S21 N42 89.15(12) . . ?
S11 S21 N42 71.32(12) . . ?
N21 S21 N32 125.7(2) . 1_655 ?
S22 S21 N32 95.43(12) . 1_655 ?
S11 S21 N32 136.94(10) . 1_655 ?
N42 S21 N32 66.05(14) . 1_655 ?
N21 S21 S42 153.9(2) . . ?
S22 S21 S42 64.42(7) . . ?
S11 S21 S42 70.02(6) . . ?
N42 S21 S42 24.95(10) . . ?
N32 S21 S42 73.89(10) 1_655 . ?
N21 S21 S32 128.0(2) . 1_655 ?
S22 S21 S32 71.02(8) . 1_655 ?
S11 S21 S32 131.67(7) . 1_655 ?
N42 S21 S32 64.78(11) . 1_655 ?
N32 S21 S32 24.52(9) 1_655 1_655 ?
S42 S21 S32 61.66(6) . 1_655 ?
N22 S22 S21 94.2(2) . . ?
N22 S22 S12 94.8(2) . . ?
S21 S22 S12 90.25(9) . . ?
N22 S22 S42 164.1(2) . . ?
S21 S22 S42 82.47(8) . . ?
S12 S22 S42 69.76(6) . . ?
N22 S22 S32 128.6(2) . 1_655 ?
S21 S22 S32 77.01(8) . 1_655 ?
S12 S22 S32 135.02(7) . 1_655 ?
S42 S22 S32 65.91(6) . 1_655 ?
C20 N21 S21 114.3(5) . . ?
C20 N21 N11 94.2(4) . . ?
S21 N21 N11 83.8(2) . . ?
C20 N22 S22 114.2(5) . . ?
C20 N22 N12 91.7(4) . . ?
S22 N22 N12 85.3(2) . . ?
N21 C20 N22 123.0(6) . . ?
N21 C20 C21 118.8(6) . . ?
N22 C20 C21 118.1(6) . . ?
C26 C21 C22 119.7(6) . . ?
C26 C21 C20 120.8(6) . . ?
C22 C21 C20 119.5(6) . . ?
C23 C22 C21 118.2(6) . . ?
C23 C22 H22A 120.9 . . ?
C21 C22 H22A 120.9 . . ?
F23 C23 C24 118.0(6) . . ?
F23 C23 C22 118.2(6) . . ?
C24 C23 C22 123.8(6) . . ?
C23 C24 C25 116.4(6) . . ?
C23 C24 H24A 121.8 . . ?
C25 C24 H24A 121.8 . . ?
C24 C25 F25 117.9(6) . . ?
C24 C25 C26 123.7(6) . . ?
F25 C25 C26 118.4(6) . . ?
C25 F25 S32 123.0(4) . 2_665 ?
C25 F25 S31 146.2(4) . 2_665 ?
S32 F25 S31 40.32(7) 2_665 2_665 ?
C25 C26 C21 118.3(6) . . ?
C25 C26 H26A 120.8 . . ?
C21 C26 H26A 120.8 . . ?
N31 S31 S32 94.0(2) . . ?
N31 S31 S41 89.5(2) . . ?
S32 S31 S41 89.66(9) . . ?
N31 S31 S41 97.3(2) . 1_455 ?
S32 S31 S41 99.37(9) . 1_455 ?
S41 S31 S41 168.24(8) . 1_455 ?
N32 S32 S31 94.7(2) . . ?
N32 S32 S42 90.9(2) . . ?
S31 S32 S42 90.16(9) . . ?
N32 S32 S12 100.0(2) . . ?
S31 S32 S12 152.43(10) . . ?
S42 S32 S12 66.57(6) . . ?
N32 S32 S11 66.9(2) . . ?
S31 S32 S11 152.73(9) . . ?
S42 S32 S11 71.11(6) . . ?
S12 S32 S11 33.26(5) . . ?
N32 S32 S42 102.0(2) . 1_455 ?
S31 S32 S42 80.45(8) . 1_455 ?
S42 S32 S42 164.56(8) . 1_455 ?
S12 S32 S42 118.50(6) . 1_455 ?
S11 S32 S42 121.71(7) . 1_455 ?
C30 N31 S31 114.5(4) . . ?
C30 N31 N41 87.9(4) . . ?
S31 N31 N41 90.4(2) . . ?
C30 N32 S32 114.1(5) . . ?
C30 N32 N42 94.3(4) . . ?
S32 N32 N42 89.0(2) . . ?
C30 N32 S11 152.3(4) . . ?
S32 N32 S11 87.0(2) . . ?
N42 N32 S11 67.12(14) . . ?
N31 C30 N32 122.6(6) . . ?
N31 C30 C31 118.6(5) . . ?
N32 C30 C31 118.8(6) . . ?
C32 C31 C36 119.6(6) . . ?
C32 C31 C30 119.9(6) . . ?
C36 C31 C30 120.5(6) . . ?
C33 C32 C31 119.5(6) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
F33 C33 C34 118.1(6) . . ?
F33 C33 C32 119.4(6) . . ?
C34 C33 C32 122.5(6) . . ?
C33 C34 C35 116.2(6) . . ?
C33 C34 H34A 121.9 . . ?
C35 C34 H34A 121.9 . . ?
C36 C35 F35 118.4(6) . . ?
C36 C35 C34 124.4(6) . . ?
F35 C35 C34 117.3(6) . . ?
C35 F35 S21 127.1(4) . 2_666 ?
C35 C36 C31 117.8(6) . . ?
C35 C36 H36A 121.1 . . ?
C31 C36 H36A 121.1 . . ?
N41 S41 S42 93.8(2) . . ?
N41 S41 S31 93.2(2) . . ?
S42 S41 S31 91.50(9) . . ?
N42 S42 S41 94.6(2) . . ?
N42 S42 S32 92.2(2) . . ?
S41 S42 S32 88.50(9) . . ?
N42 S42 S22 89.3(2) . . ?
S41 S42 S22 158.30(10) . . ?
S32 S42 S22 112.71(7) . . ?
N42 S42 S12 97.1(2) . . ?
S41 S42 S12 148.90(9) . . ?
S32 S42 S12 62.38(6) . . ?
S22 S42 S12 50.75(5) . . ?
N42 S42 S21 56.4(2) . . ?
S41 S42 S21 146.97(9) . . ?
S32 S42 S21 106.46(7) . . ?
S22 S42 S21 33.11(5) . . ?
S12 S42 S21 59.51(5) . . ?
N42 S42 S11 66.8(2) . . ?
S41 S42 S11 140.97(9) . . ?
S32 S42 S11 59.93(6) . . ?
S22 S42 S11 59.58(6) . . ?
S12 S42 S11 31.00(4) . . ?
S21 S42 S11 46.87(5) . . ?
C40 N41 S41 114.8(4) . . ?
C40 N41 N31 96.7(4) . . ?
S41 N41 N31 86.8(2) . . ?
C40 N42 S42 114.8(5) . . ?
C40 N42 S21 143.0(4) . . ?
S42 N42 S21 98.6(2) . . ?
C40 N42 N32 87.6(4) . . ?
S42 N42 N32 87.7(2) . . ?
S21 N42 N32 110.26(19) . . ?
C40 N42 S11 137.6(4) . . ?
S42 N42 S11 89.3(2) . . ?
S21 N42 S11 53.17(10) . . ?
N32 N42 S11 57.60(13) . . ?
N42 C40 N41 122.0(6) . . ?
N42 C40 C41 120.0(6) . . ?
N41 C40 C41 118.0(6) . . ?
C42 C41 C46 120.0(6) . . ?
C42 C41 C40 120.4(6) . . ?
C46 C41 C40 119.5(6) . . ?
C43 C42 C41 119.3(6) . . ?
C43 C42 H42A 120.4 . . ?
C41 C42 H42A 120.4 . . ?
F43 C43 C42 119.1(6) . . ?
F43 C43 C44 118.0(6) . . ?
C42 C43 C44 122.9(7) . . ?
C45 C44 C43 116.1(6) . . ?
C45 C44 H44A 122.0 . . ?
C43 C44 H44A 122.0 . . ?
F45 C45 C44 117.3(6) . . ?
F45 C45 C46 118.7(6) . . ?
C44 C45 C46 124.0(6) . . ?
C45 C46 C41 117.7(6) . . ?
C45 C46 H46A 121.2 . . ?
C41 C46 H46A 121.2 . . ?

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
N11 S11 S12 N12 -1.1(3) . . . . ?
S21 S11 S12 N12 87.8(2) . . . . ?
N32 S11 S12 N12 -161.6(2) . . . . ?
S32 S11 S12 N12 -159.5(2) . . . . ?
N42 S11 S12 N12 143.3(2) . . . . ?
S21 S11 S12 N12 -100.8(2) 1_455 . . . ?
S42 S11 S12 N12 148.5(2) . . . . ?
N11 S11 S12 S22 -90.5(2) . . . . ?
S21 S11 S12 S22 -1.61(6) . . . . ?
N32 S11 S12 S22 108.98(12) . . . . ?
S32 S11 S12 S22 111.07(7) . . . . ?
N42 S11 S12 S22 53.90(10) . . . . ?
S21 S11 S12 S22 169.80(5) 1_455 . . . ?
S42 S11 S12 S22 59.09(6) . . . . ?
N11 S11 S12 N22 66.6(4) . . . 2_665 ?
S21 S11 S12 N22 155.5(3) . . . 2_665 ?
N32 S11 S12 N22 -93.9(3) . . . 2_665 ?
S32 S11 S12 N22 -91.9(3) . . . 2_665 ?
N42 S11 S12 N22 -149.0(3) . . . 2_665 ?
S21 S11 S12 N22 -33.1(3) 1_455 . . 2_665 ?
S42 S11 S12 N22 -143.8(3) . . . 2_665 ?
N11 S11 S12 S32 158.4(2) . . . . ?
S21 S11 S12 S32 -112.68(7) . . . . ?
N32 S11 S12 S32 -2.09(11) . . . . ?
N42 S11 S12 S32 -57.17(10) . . . . ?
S21 S11 S12 S32 58.73(5) 1_455 . . . ?
S42 S11 S12 S32 -51.97(5) . . . . ?
N11 S11 S12 S42 -149.6(2) . . . . ?
S21 S11 S12 S42 -60.71(6) . . . . ?
N32 S11 S12 S42 49.88(11) . . . . ?
S32 S11 S12 S42 51.97(5) . . . . ?
N42 S11 S12 S42 -5.19(9) . . . . ?
S21 S11 S12 S42 110.70(6) 1_455 . . . ?
N11 S11 S12 S22 100.9(2) . . . 1_455 ?
S21 S11 S12 S22 -170.17(5) . . . 1_455 ?
N32 S11 S12 S22 -59.58(11) . . . 1_455 ?
S32 S11 S12 S22 -57.49(5) . . . 1_455 ?
N42 S11 S12 S22 -114.66(10) . . . 1_455 ?
S21 S11 S12 S22 1.24(5) 1_455 . . 1_455 ?
S42 S11 S12 S22 -109.46(6) . . . 1_455 ?
S12 S11 N11 C10 1.5(5) . . . . ?
S21 S11 N11 C10 -88.7(5) . . . . ?
N32 S11 N11 C10 125.6(6) . . . . ?
S32 S11 N11 C10 58.3(8) . . . . ?
N42 S11 N11 C10 -97.1(6) . . . . ?
S21 S11 N11 C10 93.1(5) 1_455 . . . ?
S42 S11 N11 C10 -55.1(7) . . . . ?
S12 S11 N11 N21 88.98(15) . . . . ?
S21 S11 N11 N21 -1.23(13) . . . . ?
N32 S11 N11 N21 -147.0(5) . . . . ?
S32 S11 N11 N21 145.8(4) . . . . ?
N42 S11 N11 N21 -9.6(4) . . . . ?
S21 S11 N11 N21 -179.45(12) 1_455 . . . ?
S42 S11 N11 N21 32.4(4) . . . . ?
S11 S12 N12 C10 0.5(5) . . . . ?
S22 S12 N12 C10 90.3(5) . . . . ?
N22 S12 N12 C10 -156.6(5) 2_665 . . . ?
S32 S12 N12 C10 -58.5(8) . . . . ?
S42 S12 N12 C10 80.5(6) . . . . ?
S22 S12 N12 C10 -89.6(5) 1_455 . . . ?
S11 S12 N12 N22 -90.76(16) . . . . ?
S22 S12 N12 N22 -1.05(14) . . . . ?
N22 S12 N12 N22 112.14(17) 2_665 . . . ?
S32 S12 N12 N22 -149.8(5) . . . . ?
S42 S12 N12 N22 -10.8(5) . . . . ?
S22 S12 N12 N22 179.05(12) 1_455 . . . ?
S11 S12 N12 S22 159.49(15) . . . 2_665 ?
S22 S12 N12 S22 -110.80(16) . . . 2_665 ?
N22 S12 N12 S22 2.39(15) 2_665 . . 2_665 ?
S32 S12 N12 S22 100.4(5) . . . 2_665 ?
S42 S12 N12 S22 -120.6(3) . . . 2_665 ?
S22 S12 N12 S22 69.30(18) 1_455 . . 2_665 ?
S11 N11 C10 N12 -1.5(9) . . . . ?
N21 N11 C10 N12 -91.4(6) . . . . ?
S11 N11 C10 C11 177.3(4) . . . . ?
N21 N11 C10 C11 87.4(5) . . . . ?
S12 N12 C10 N11 0.5(9) . . . . ?
N22 N12 C10 N11 91.4(6) . . . . ?
S22 N12 C10 N11 -148.3(5) 2_665 . . . ?
S12 N12 C10 C11 -178.3(5) . . . . ?
N22 N12 C10 C11 -87.4(5) . . . . ?
S22 N12 C10 C11 32.9(9) 2_665 . . . ?
N11 C10 C11 C16 -168.4(6) . . . . ?
N12 C10 C11 C16 10.4(9) . . . . ?
N11 C10 C11 C12 8.9(9) . . . . ?
N12 C10 C11 C12 -172.2(6) . . . . ?
C16 C11 C12 C13 -0.3(9) . . . . ?
C10 C11 C12 C13 -177.6(6) . . . . ?
C11 C12 C13 F13 178.9(6) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
F13 C13 C14 C15 -178.3(6) . . . . ?
C12 C13 C14 C15 0.4(10) . . . . ?
C13 C14 C15 F15 178.3(6) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C14 C15 F15 S42 156.4(5) . . . 2_665 ?
C16 C15 F15 S42 -24.3(8) . . . 2_665 ?
C14 C15 F15 S41 116.6(8) . . . 2_665 ?
C16 C15 F15 S41 -64.1(12) . . . 2_665 ?
C14 C15 F15 S31 -12.2(8) . . . 1_645 ?
C16 C15 F15 S31 167.1(4) . . . 1_645 ?
F15 C15 C16 C11 -178.3(6) . . . . ?
C14 C15 C16 C11 1.0(10) . . . . ?
C12 C11 C16 C15 -0.3(9) . . . . ?
C10 C11 C16 C15 177.0(6) . . . . ?
N11 S11 S21 N21 2.5(3) . . . . ?
S12 S11 S21 N21 -91.8(2) . . . . ?
N32 S11 S21 N21 168.7(2) . . . . ?
S32 S11 S21 N21 -163.3(2) . . . . ?
N42 S11 S21 N21 176.5(2) . . . . ?
S21 S11 S21 N21 170.7(5) 1_455 . . . ?
S42 S11 S21 N21 -157.0(2) . . . . ?
N11 S11 S21 S22 96.7(2) . . . . ?
S12 S11 S21 S22 2.39(9) . . . . ?
N32 S11 S21 S22 -97.09(13) . . . . ?
S32 S11 S21 S22 -69.04(9) . . . . ?
N42 S11 S21 S22 -89.23(13) . . . . ?
S21 S11 S21 S22 -95.0(5) 1_455 . . . ?
S42 S11 S21 S22 -62.80(7) . . . . ?
N11 S11 S21 N42 -174.0(2) . . . . ?
S12 S11 S21 N42 91.63(13) . . . . ?
N32 S11 S21 N42 -7.86(15) . . . . ?
S32 S11 S21 N42 20.20(12) . . . . ?
S21 S11 S21 N42 -5.8(6) 1_455 . . . ?
S42 S11 S21 N42 26.43(11) . . . . ?
N11 S11 S21 N32 -165.7(2) . . . 1_655 ?
S12 S11 S21 N32 99.96(16) . . . 1_655 ?
N32 S11 S21 N32 0.48(12) . . . 1_655 ?
S32 S11 S21 N32 28.53(17) . . . 1_655 ?
N42 S11 S21 N32 8.34(17) . . . 1_655 ?
S21 S11 S21 N32 2.5(6) 1_455 . . 1_655 ?
S42 S11 S21 N32 34.77(15) . . . 1_655 ?
N11 S11 S21 S42 159.5(2) . . . . ?
S12 S11 S21 S42 65.20(8) . . . . ?
N32 S11 S21 S42 -34.29(11) . . . . ?
S32 S11 S21 S42 -6.23(6) . . . . ?
N42 S11 S21 S42 -26.43(11) . . . . ?
S21 S11 S21 S42 -32.2(5) 1_455 . . . ?
N11 S11 S21 S32 160.5(2) . . . 1_655 ?
S12 S11 S21 S32 66.21(11) . . . 1_655 ?
N32 S11 S21 S32 -33.27(14) . . . 1_655 ?
S32 S11 S21 S32 -5.21(10) . . . 1_655 ?
N42 S11 S21 S32 -25.41(12) . . . 1_655 ?
S21 S11 S21 S32 -31.2(6) 1_455 . . 1_655 ?
S42 S11 S21 S32 1.02(7) . . . 1_655 ?
N21 S21 S22 N22 -0.2(3) . . . . ?
S11 S21 S22 N22 -96.4(2) . . . . ?
N42 S21 S22 N22 -167.8(2) . . . . ?
N32 S21 S22 N22 126.4(2) 1_655 . . . ?
S42 S21 S22 N22 -164.4(2) . . . . ?
S32 S21 S22 N22 128.7(2) 1_655 . . . ?
N21 S21 S22 S12 94.7(2) . . . . ?
S11 S21 S22 S12 -1.61(6) . . . . ?
N42 S21 S22 S12 -72.93(12) . . . . ?
N32 S21 S22 S12 -138.77(10) 1_655 . . . ?
S42 S21 S22 S12 -69.54(6) . . . . ?
S32 S21 S22 S12 -136.46(7) 1_655 . . . ?
N21 S21 S22 S42 164.2(2) . . . . ?
S11 S21 S22 S42 67.94(6) . . . . ?
N42 S21 S22 S42 -3.38(11) . . . . ?
N32 S21 S22 S42 -69.23(10) 1_655 . . . ?
S32 S21 S22 S42 -66.92(6) 1_655 . . . ?
N21 S21 S22 S32 -128.9(2) . . . 1_655 ?
S11 S21 S22 S32 134.86(6) . . . 1_655 ?
N42 S21 S22 S32 63.54(11) . . . 1_655 ?
N32 S21 S22 S32 -2.31(9) 1_655 . . 1_655 ?
S42 S21 S22 S32 66.92(6) . . . 1_655 ?
N12 S12 S22 N22 2.1(3) . . . . ?
S11 S12 S22 N22 96.7(2) . . . . ?
N22 S12 S22 N22 -73.4(2) 2_665 . . . ?
S32 S12 S22 N22 169.6(2) . . . . ?
S42 S12 S22 N22 176.2(2) . . . . ?
S22 S12 S22 N22 -178.4(4) 1_455 . . . ?
N12 S12 S22 S21 -92.2(2) . . . . ?
S11 S12 S22 S21 2.39(9) . . . . ?
N22 S12 S22 S21 -167.67(12) 2_665 . . . ?
S32 S12 S22 S21 75.30(9) . . . . ?
S42 S12 S22 S21 81.87(8) . . . . ?
S22 S12 S22 S21 87.3(4) 1_455 . . . ?
N12 S12 S22 S42 -174.1(2) . . . . ?
S11 S12 S22 S42 -79.48(8) . . . . ?
N22 S12 S22 S42 110.46(12) 2_665 . . . ?
S32 S12 S22 S42 -6.58(6) . . . . ?
S22 S12 S22 S42 5.4(4) 1_455 . . . ?
N12 S12 S22 S32 -163.9(2) . . . 1_655 ?
S11 S12 S22 S32 -69.32(12) . . . 1_655 ?
N22 S12 S22 S32 120.61(13) 2_665 . . 1_655 ?
S32 S12 S22 S32 3.58(11) . . . 1_655 ?
S42 S12 S22 S32 10.16(8) . . . 1_655 ?
S22 S12 S22 S32 15.6(5) 1_455 . . 1_655 ?
S22 S21 N21 C20 0.5(5) . . . . ?
S11 S21 N21 C20 90.6(5) . . . . ?
N42 S21 N21 C20 105.6(11) . . . . ?
N32 S21 N21 C20 -99.3(5) 1_655 . . . ?
S42 S21 N21 C20 34.3(8) . . . . ?
S32 S21 N21 C20 -68.7(5) 1_655 . . . ?
S22 S21 N21 N11 -91.34(14) . . . . ?
S11 S21 N21 N11 -1.24(14) . . . . ?
N42 S21 N21 N11 13.7(11) . . . . ?
N32 S21 N21 N11 168.84(18) 1_655 . . . ?
S42 S21 N21 N11 -57.5(5) . . . . ?
S32 S21 N21 N11 -160.50(16) 1_655 . . . ?
C10 N11 N21 C20 2.8(5) . . . . ?
S11 N11 N21 C20 -111.7(4) . . . . ?
C10 N11 N21 S21 116.8(4) . . . . ?
S11 N11 N21 S21 2.4(3) . . . . ?
S21 S22 N22 C20 -0.2(5) . . . . ?
S12 S22 N22 C20 -90.8(5) . . . . ?
S42 S22 N22 C20 -77.5(10) . . . . ?
S32 S22 N22 C20 76.6(5) 1_655 . . . ?
S21 S22 N22 N12 89.55(15) . . . . ?
S12 S22 N22 N12 -1.05(14) . . . . ?
S42 S22 N22 N12 12.2(8) . . . . ?
S32 S22 N22 N12 166.30(16) 1_655 . . . ?
C10 N12 N22 C20 2.1(5) . . . . ?
S12 N12 N22 C20 116.1(4) . . . . ?
S22 N12 N22 C20 -139.9(4) 2_665 . . . ?
C10 N12 N22 S22 -112.0(4) . . . . ?
S12 N12 N22 S22 2.0(3) . . . . ?
S22 N12 N22 S22 106.0(2) 2_665 . . . ?
S21 N21 C20 N22 -0.8(9) . . . . ?
N11 N21 C20 N22 84.3(6) . . . . ?
S21 N21 C20 C21 177.0(4) . . . . ?
N11 N21 C20 C21 -97.9(5) . . . . ?
S22 N22 C20 N21 0.7(9) . . . . ?
N12 N22 C20 N21 -84.9(6) . . . . ?
S22 N22 C20 C21 -177.2(4) . . . . ?
N12 N22 C20 C21 97.2(5) . . . . ?
N21 C20 C21 C26 -168.6(6) . . . . ?
N22 C20 C21 C26 9.4(9) . . . . ?
N21 C20 C21 C22 12.3(9) . . . . ?
N22 C20 C21 C22 -169.8(6) . . . . ?
C26 C21 C22 C23 -0.2(9) . . . . ?
C20 C21 C22 C23 178.9(6) . . . . ?
C21 C22 C23 F23 -179.8(6) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
F23 C23 C24 C25 -179.9(6) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
C23 C24 C25 F25 179.0(6) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C24 C25 F25 S32 145.8(5) . . . 2_665 ?
C26 C25 F25 S32 -34.6(8) . . . 2_665 ?
C24 C25 F25 S31 97.3(8) . . . 2_665 ?
C26 C25 F25 S31 -83.1(9) . . . 2_665 ?
C24 C25 C26 C21 0.6(10) . . . . ?
F25 C25 C26 C21 -178.9(6) . . . . ?
C22 C21 C26 C25 -0.2(9) . . . . ?
C20 C21 C26 C25 -179.4(6) . . . . ?
N31 S31 S32 N32 -1.1(3) . . . . ?
S41 S31 S32 N32 88.4(2) . . . . ?
S41 S31 S32 N32 -99.2(2) 1_455 . . . ?
N31 S31 S32 S42 -92.0(2) . . . . ?
S41 S31 S32 S42 -2.57(6) . . . . ?
S41 S31 S32 S42 169.87(6) 1_455 . . . ?
N31 S31 S32 S12 -123.4(3) . . . . ?
S41 S31 S32 S12 -33.9(2) . . . . ?
S41 S31 S32 S12 138.50(18) 1_455 . . . ?
N31 S31 S32 S11 -46.5(3) . . . . ?
S41 S31 S32 S11 42.9(2) . . . . ?
S41 S31 S32 S11 -144.64(19) 1_455 . . . ?
N31 S31 S32 S42 100.3(2) . . . 1_455 ?
S41 S31 S32 S42 -170.25(6) . . . 1_455 ?
S41 S31 S32 S42 2.18(5) 1_455 . . 1_455 ?
N12 S12 S32 N32 67.1(6) . . . . ?
S11 S12 S32 N32 4.4(2) . . . . ?
S22 S12 S32 N32 -79.3(2) . . . . ?
N22 S12 S32 N32 159.3(2) 2_665 . . . ?
S42 S12 S32 N32 -86.6(2) . . . . ?
S22 S12 S32 N32 103.4(2) 1_455 . . . ?
N12 S12 S32 S31 -171.7(5) . . . . ?
S11 S12 S32 S31 125.6(2) . . . . ?
S22 S12 S32 S31 41.8(2) . . . . ?
N22 S12 S32 S31 -79.5(2) 2_665 . . . ?
S42 S12 S32 S31 34.56(19) . . . . ?
S22 S12 S32 S31 -135.4(2) 1_455 . . . ?
N12 S12 S32 S42 153.8(6) . . . . ?
S11 S12 S32 S42 91.01(9) . . . . ?
S22 S12 S32 S42 7.29(7) . . . . ?
N22 S12 S32 S42 -114.10(12) 2_665 . . . ?
S22 S12 S32 S42 -169.93(7) 1_455 . . . ?
N12 S12 S32 S11 62.7(5) . . . . ?
S22 S12 S32 S11 -83.72(9) . . . . ?
N22 S12 S32 S11 154.89(14) 2_665 . . . ?
S42 S12 S32 S11 -91.01(9) . . . . ?
S22 S12 S32 S11 99.07(9) 1_455 . . . ?
N12 S12 S32 S42 -42.5(6) . . . 1_455 ?
S11 S12 S32 S42 -105.24(10) . . . 1_455 ?
S22 S12 S32 S42 171.04(6) . . . 1_455 ?
N22 S12 S32 S42 49.66(13) 2_665 . . 1_455 ?
S42 S12 S32 S42 163.76(9) . . . 1_455 ?
S22 S12 S32 S42 -6.17(6) 1_455 . . 1_455 ?
N11 S11 S32 N32 123.8(5) . . . . ?
S12 S11 S32 N32 -175.3(2) . . . . ?
S21 S11 S32 N32 -92.1(2) . . . . ?
N42 S11 S32 N32 -72.8(2) . . . . ?
S21 S11 S32 N32 83.5(2) 1_455 . . . ?
S42 S11 S32 N32 -99.5(2) . . . . ?
N11 S11 S32 S31 174.4(5) . . . . ?
S12 S11 S32 S31 -124.7(2) . . . . ?
S21 S11 S32 S31 -41.5(2) . . . . ?
N32 S11 S32 S31 50.6(3) . . . . ?
N42 S11 S32 S31 -22.2(2) . . . . ?
S21 S11 S32 S31 134.1(2) 1_455 . . . ?
S42 S11 S32 S31 -48.9(2) . . . . ?
N11 S11 S32 S42 -136.7(5) . . . . ?
S12 S11 S32 S42 -75.83(8) . . . . ?
S21 S11 S32 S42 7.38(7) . . . . ?
N32 S11 S32 S42 99.5(2) . . . . ?
N42 S11 S32 S42 26.69(10) . . . . ?
S21 S11 S32 S42 -176.97(6) 1_455 . . . ?
N11 S11 S32 S12 -60.9(5) . . . . ?
S21 S11 S32 S12 83.21(9) . . . . ?
N32 S11 S32 S12 175.3(2) . . . . ?
N42 S11 S32 S12 102.52(13) . . . . ?
S21 S11 S32 S12 -101.14(9) 1_455 . . . ?
S42 S11 S32 S12 75.83(8) . . . . ?
N11 S11 S32 S42 33.7(5) . . . 1_455 ?
S12 S11 S32 S42 94.63(10) . . . 1_455 ?
S21 S11 S32 S42 177.83(6) . . . 1_455 ?
N32 S11 S32 S42 -90.1(2) . . . 1_455 ?
N42 S11 S32 S42 -162.85(12) . . . 1_455 ?
S21 S11 S32 S42 -6.51(6) 1_455 . . 1_455 ?
S42 S11 S32 S42 170.46(9) . . . 1_455 ?
S32 S31 N31 C30 -0.2(5) . . . . ?
S41 S31 N31 C30 -89.8(5) . . . . ?
S41 S31 N31 C30 99.8(5) 1_455 . . . ?
S32 S31 N31 N41 87.61(15) . . . . ?
S41 S31 N31 N41 -2.02(13) . . . . ?
S41 S31 N31 N41 -172.40(12) 1_455 . . . ?
S31 S32 N32 C30 2.2(5) . . . . ?
S42 S32 N32 C30 92.5(5) . . . . ?
S12 S32 N32 C30 158.8(4) . . . . ?
S11 S32 N32 C30 161.4(5) . . . . ?
S42 S32 N32 C30 -79.0(5) 1_455 . . . ?
S31 S32 N32 N42 -92.06(15) . . . . ?
S42 S32 N32 N42 -1.83(13) . . . . ?
S12 S32 N32 N42 64.53(15) . . . . ?
S11 S32 N32 N42 67.14(14) . . . . ?
S42 S32 N32 N42 -173.27(11) 1_455 . . . ?
S31 S32 N32 S11 -159.20(11) . . . . ?
S42 S32 N32 S11 -68.96(11) . . . . ?
S12 S32 N32 S11 -2.61(13) . . . . ?
S42 S32 N32 S11 119.59(10) 1_455 . . . ?
N11 S11 N32 C30 100.0(11) . . . . ?
S12 S11 N32 C30 -136.7(9) . . . . ?
S21 S11 N32 C30 -43.1(10) . . . . ?
S32 S11 N32 C30 -141.3(11) . . . . ?
N42 S11 N32 C30 -51.0(9) . . . . ?
S21 S11 N32 C30 137.2(10) 1_455 . . . ?
S42 S11 N32 C30 -79.6(9) . . . . ?
N11 S11 N32 S32 -118.8(6) . . . . ?
S12 S11 N32 S32 4.5(2) . . . . ?
S21 S11 N32 S32 98.1(2) . . . . ?
N42 S11 N32 S32 90.2(2) . . . . ?
S21 S11 N32 S32 -81.5(2) 1_455 . . . ?
S42 S11 N32 S32 61.65(19) . . . . ?
N11 S11 N32 N42 151.0(6) . . . . ?
S12 S11 N32 N42 -85.72(15) . . . . ?
S21 S11 N32 N42 7.88(15) . . . . ?
S32 S11 N32 N42 -90.2(2) . . . . ?
S21 S11 N32 N42 -171.77(15) 1_455 . . . ?
S42 S11 N32 N42 -28.59(11) . . . . ?
S31 N31 C30 N32 2.0(8) . . . . ?
N41 N31 C30 N32 -87.4(6) . . . . ?
S31 N31 C30 C31 -179.2(4) . . . . ?
N41 N31 C30 C31 91.4(5) . . . . ?
S32 N32 C30 N31 -3.1(8) . . . . ?
N42 N32 C30 N31 87.8(6) . . . . ?
S11 N32 C30 N31 133.7(8) . . . . ?
S32 N32 C30 C31 178.1(4) . . . . ?
N42 N32 C30 C31 -91.0(5) . . . . ?
S11 N32 C30 C31 -45.1(12) . . . . ?
N31 C30 C31 C32 9.8(9) . . . . ?
N32 C30 C31 C32 -171.4(6) . . . . ?
N31 C30 C31 C36 -170.6(6) . . . . ?
N32 C30 C31 C36 8.3(9) . . . . ?
C36 C31 C32 C33 0.1(9) . . . . ?
C30 C31 C32 C33 179.8(6) . . . . ?
C31 C32 C33 F33 -179.3(6) . . . . ?
C31 C32 C33 C34 -1.0(10) . . . . ?
F33 C33 C34 C35 -180.0(6) . . . . ?
C32 C33 C34 C35 1.7(10) . . . . ?
C33 C34 C35 C36 -1.6(11) . . . . ?
C33 C34 C35 F35 179.2(6) . . . . ?
C36 C35 F35 S21 152.5(5) . . . 2_666 ?
C34 C35 F35 S21 -28.2(8) . . . 2_666 ?
F35 C35 C36 C31 179.9(6) . . . . ?
C34 C35 C36 C31 0.7(10) . . . . ?
C32 C31 C36 C35 0.0(9) . . . . ?
C30 C31 C36 C35 -179.6(6) . . . . ?
N31 S31 S41 N41 4.0(3) . . . . ?
S32 S31 S41 N41 -90.0(2) . . . . ?
S41 S31 S41 N41 129.6(4) 1_455 . . . ?
N31 S31 S41 S42 97.9(2) . . . . ?
S32 S31 S41 S42 3.92(9) . . . . ?
S41 S31 S41 S42 -136.4(4) 1_455 . . . ?
N41 S41 S42 N42 -1.4(3) . . . . ?
S31 S41 S42 N42 -94.7(2) . . . . ?
N41 S41 S42 S32 90.7(2) . . . . ?
S31 S41 S42 S32 -2.57(6) . . . . ?
N41 S41 S42 S22 -101.1(3) . . . . ?
S31 S41 S42 S22 165.7(2) . . . . ?
N41 S41 S42 S12 110.4(3) . . . . ?
S31 S41 S42 S12 17.16(18) . . . . ?
N41 S41 S42 S21 -28.0(3) . . . . ?
S31 S41 S42 S21 -121.24(16) . . . . ?
N41 S41 S42 S11 56.6(3) . . . . ?
S31 S41 S42 S11 -36.66(14) . . . . ?
N32 S32 S42 N42 3.7(3) . . . . ?
S31 S32 S42 N42 98.4(2) . . . . ?
S12 S32 S42 N42 -96.8(2) . . . . ?
S11 S32 S42 N42 -61.4(2) . . . . ?
S42 S32 S42 N42 150.6(3) 1_455 . . . ?
N32 S32 S42 S41 -90.8(2) . . . . ?
S31 S32 S42 S41 3.87(9) . . . . ?
S12 S32 S42 S41 168.65(8) . . . . ?
S11 S32 S42 S41 -155.93(8) . . . . ?
S42 S32 S42 S41 56.1(3) 1_455 . . . ?
N32 S32 S42 S22 93.9(2) . . . . ?
S31 S32 S42 S22 -171.45(8) . . . . ?
S12 S32 S42 S22 -6.66(6) . . . . ?
S11 S32 S42 S22 28.76(7) . . . . ?
S42 S32 S42 S22 -119.3(3) 1_455 . . . ?
N32 S32 S42 S12 100.5(2) . . . . ?
S31 S32 S42 S12 -164.78(9) . . . . ?
S11 S32 S42 S12 35.42(5) . . . . ?
S42 S32 S42 S12 -112.6(3) 1_455 . . . ?
N32 S32 S42 S21 59.3(2) . . . . ?
S31 S32 S42 S21 153.96(8) . . . . ?
S12 S32 S42 S21 -41.26(6) . . . . ?
S11 S32 S42 S21 -5.84(5) . . . . ?
S42 S32 S42 S21 -153.9(3) 1_455 . . . ?
N32 S32 S42 S11 65.1(2) . . . . ?
S31 S32 S42 S11 159.80(9) . . . . ?
S12 S32 S42 S11 -35.42(5) . . . . ?
S42 S32 S42 S11 -148.0(3) 1_455 . . . ?
N22 S22 S42 N42 85.6(8) . . . . ?
S21 S22 S42 N42 6.7(2) . . . . ?
S12 S22 S42 N42 99.8(2) . . . . ?
S32 S22 S42 N42 -72.4(2) 1_655 . . . ?
N22 S22 S42 S41 -173.7(8) . . . . ?
S21 S22 S42 S41 107.3(3) . . . . ?
S12 S22 S42 S41 -159.6(3) . . . . ?
S32 S22 S42 S41 28.2(2) 1_655 . . . ?
N22 S22 S42 S32 -6.5(8) . . . . ?
S21 S22 S42 S32 -85.43(10) . . . . ?
S12 S22 S42 S32 7.63(7) . . . . ?
S32 S22 S42 S32 -164.52(9) 1_655 . . . ?
N22 S22 S42 S12 -14.1(8) . . . . ?
S21 S22 S42 S12 -93.06(9) . . . . ?
S32 S22 S42 S12 -172.15(7) 1_655 . . . ?
N22 S22 S42 S21 78.9(8) . . . . ?
S12 S22 S42 S21 93.06(9) . . . . ?
S32 S22 S42 S21 -79.09(8) 1_655 . . . ?
N22 S22 S42 S11 22.4(8) . . . . ?
S21 S22 S42 S11 -56.56(8) . . . . ?
S12 S22 S42 S11 36.50(5) . . . . ?
S32 S22 S42 S11 -135.65(6) 1_655 . . . ?
N12 S12 S42 N42 -71.9(5) . . . . ?
S11 S12 S42 N42 11.9(2) . . . . ?
S22 S12 S42 N42 -83.2(2) . . . . ?
N22 S12 S42 N42 176.0(2) 2_665 . . . ?
S32 S12 S42 N42 88.8(2) . . . . ?
S22 S12 S42 N42 97.9(2) 1_455 . . . ?
N12 S12 S42 S41 176.9(4) . . . . ?
S11 S12 S42 S41 -99.27(18) . . . . ?
S22 S12 S42 S41 165.55(18) . . . . ?
N22 S12 S42 S41 64.8(2) 2_665 . . . ?
S32 S12 S42 S41 -22.39(16) . . . . ?
S22 S12 S42 S41 -13.30(19) 1_455 . . . ?
N12 S12 S42 S32 -160.7(4) . . . . ?
S11 S12 S42 S32 -76.88(9) . . . . ?
S22 S12 S42 S32 -172.05(7) . . . . ?
N22 S12 S42 S32 87.21(13) 2_665 . . . ?
S22 S12 S42 S32 9.09(6) 1_455 . . . ?
N12 S12 S42 S22 11.4(4) . . . . ?
S11 S12 S42 S22 95.18(9) . . . . ?
N22 S12 S42 S22 -100.73(14) 2_665 . . . ?
S32 S12 S42 S22 172.05(7) . . . . ?
S22 S12 S42 S22 -178.85(9) 1_455 . . . ?
N12 S12 S42 S21 -27.9(4) . . . . ?
S11 S12 S42 S21 55.90(8) . . . . ?
S22 S12 S42 S21 -39.28(6) . . . . ?
N22 S12 S42 S21 -140.01(14) 2_665 . . . ?
S32 S12 S42 S21 132.78(7) . . . . ?
S22 S12 S42 S21 141.87(7) 1_455 . . . ?
N12 S12 S42 S11 -83.8(4) . . . . ?
S22 S12 S42 S11 -95.18(9) . . . . ?
N22 S12 S42 S11 164.09(16) 2_665 . . . ?
S32 S12 S42 S11 76.88(9) . . . . ?
S22 S12 S42 S11 85.97(9) 1_455 . . . ?
N21 S21 S42 N42 150.1(6) . . . . ?
S22 S21 S42 N42 -172.0(3) . . . . ?
S11 S21 S42 N42 88.5(3) . . . . ?
N32 S21 S42 N42 -67.6(3) 1_655 . . . ?
S32 S21 S42 N42 -90.7(3) 1_655 . . . ?
N21 S21 S42 S41 -177.6(5) . . . . ?
S22 S21 S42 S41 -139.64(18) . . . . ?
S11 S21 S42 S41 120.79(17) . . . . ?
N42 S21 S42 S41 32.3(3) . . . . ?
N32 S21 S42 S41 -35.30(19) 1_655 . . . ?
S32 S21 S42 S41 -58.35(17) 1_655 . . . ?
N21 S21 S42 S32 68.5(5) . . . . ?
S22 S21 S42 S32 106.51(9) . . . . ?
S11 S21 S42 S32 6.93(6) . . . . ?
N42 S21 S42 S32 -81.5(3) . . . . ?
N32 S21 S42 S32 -149.16(11) 1_655 . . . ?
S32 S21 S42 S32 -172.20(8) 1_655 . . . ?
N21 S21 S42 S22 -38.0(5) . . . . ?
S11 S21 S42 S22 -99.57(9) . . . . ?
N42 S21 S42 S22 172.0(3) . . . . ?
N32 S21 S42 S22 104.33(12) 1_655 . . . ?
S32 S21 S42 S22 81.29(8) 1_655 . . . ?
N21 S21 S42 S12 25.8(5) . . . . ?
S22 S21 S42 S12 63.81(8) . . . . ?
S11 S21 S42 S12 -35.76(5) . . . . ?
N42 S21 S42 S12 -124.2(3) . . . . ?
N32 S21 S42 S12 168.14(10) 1_655 . . . ?
S32 S21 S42 S12 145.10(6) 1_655 . . . ?
N21 S21 S42 S11 61.6(5) . . . . ?
S22 S21 S42 S11 99.57(9) . . . . ?
N42 S21 S42 S11 -88.5(3) . . . . ?
N32 S21 S42 S11 -156.09(11) 1_655 . . . ?
S32 S21 S42 S11 -179.14(6) 1_655 . . . ?
N11 S11 S42 N42 -103.4(4) . . . . ?
S12 S11 S42 N42 -167.1(2) . . . . ?
S21 S11 S42 N42 -65.0(2) . . . . ?
N32 S11 S42 N42 76.3(2) . . . . ?
S32 S11 S42 N42 107.3(2) . . . . ?
S21 S11 S42 N42 110.1(2) 1_455 . . . ?
N11 S11 S42 S41 -170.4(4) . . . . ?
S12 S11 S42 S41 125.95(15) . . . . ?
S21 S11 S42 S41 -131.97(15) . . . . ?
N32 S11 S42 S41 9.34(17) . . . . ?
S32 S11 S42 S41 40.35(13) . . . . ?
N42 S11 S42 S41 -67.0(2) . . . . ?
S21 S11 S42 S41 43.14(15) 1_455 . . . ?
N11 S11 S42 S32 149.3(4) . . . . ?
S12 S11 S42 S32 85.60(9) . . . . ?
S21 S11 S42 S32 -172.31(7) . . . . ?
N32 S11 S42 S32 -31.01(11) . . . . ?
N42 S11 S42 S32 -107.3(2) . . . . ?
S21 S11 S42 S32 2.80(6) 1_455 . . . ?
N11 S11 S42 S22 0.3(4) . . . . ?
S12 S11 S42 S22 -63.43(8) . . . . ?
S21 S11 S42 S22 38.66(6) . . . . ?
N32 S11 S42 S22 179.97(12) . . . . ?
S32 S11 S42 S22 -149.03(7) . . . . ?
N42 S11 S42 S22 103.7(2) . . . . ?
S21 S11 S42 S22 -146.23(7) 1_455 . . . ?
N11 S11 S42 S12 63.7(4) . . . . ?
S21 S11 S42 S12 102.08(9) . . . . ?
N32 S11 S42 S12 -116.61(14) . . . . ?
S32 S11 S42 S12 -85.60(9) . . . . ?
N42 S11 S42 S12 167.1(2) . . . . ?
S21 S11 S42 S12 -82.81(9) 1_455 . . . ?
N11 S11 S42 S21 -38.4(4) . . . . ?
S12 S11 S42 S21 -102.08(9) . . . . ?
N32 S11 S42 S21 141.31(13) . . . . ?
S32 S11 S42 S21 172.31(7) . . . . ?
N42 S11 S42 S21 65.0(2) . . . . ?
S21 S11 S42 S21 175.11(8) 1_455 . . . ?
S42 S41 N41 C40 2.1(5) . . . . ?
S31 S41 N41 C40 93.8(5) . . . . ?
S42 S41 N41 N31 -93.74(15) . . . . ?
S31 S41 N41 N31 -2.03(13) . . . . ?
C30 N31 N41 C40 3.8(5) . . . . ?
S31 N31 N41 C40 -110.7(4) . . . . ?
C30 N31 N41 S41 118.4(4) . . . . ?
S31 N31 N41 S41 3.9(3) . . . . ?
S41 S42 N42 C40 0.5(5) . . . . ?
S32 S42 N42 C40 -88.1(5) . . . . ?
S22 S42 N42 C40 159.2(5) . . . . ?
S12 S42 N42 C40 -150.6(5) . . . . ?
S21 S42 N42 C40 163.5(6) . . . . ?
S11 S42 N42 C40 -143.9(5) . . . . ?
S41 S42 N42 S21 -163.00(14) . . . . ?
S32 S42 N42 S21 108.32(14) . . . . ?
S22 S42 N42 S21 -4.38(14) . . . . ?
S12 S42 N42 S21 45.88(17) . . . . ?
S11 S42 N42 S21 52.55(12) . . . . ?
S41 S42 N42 N32 86.85(15) . . . . ?
S32 S42 N42 N32 -1.83(13) . . . . ?
S22 S42 N42 N32 -114.53(13) . . . . ?
S12 S42 N42 N32 -64.26(14) . . . . ?
S21 S42 N42 N32 -110.1(2) . . . . ?
S11 S42 N42 N32 -57.60(13) . . . . ?
S41 S42 N42 S11 144.45(11) . . . . ?
S32 S42 N42 S11 55.77(10) . . . . ?
S22 S42 N42 S11 -56.93(10) . . . . ?
S12 S42 N42 S11 -6.66(12) . . . . ?
S21 S42 N42 S11 -52.55(12) . . . . ?
N21 S21 N42 C40 106.9(12) . . . . ?
S22 S21 N42 C40 -147.5(7) . . . . ?
S11 S21 N42 C40 122.6(7) . . . . ?
N32 S21 N42 C40 -51.2(7) 1_655 . . . ?
S42 S21 N42 C40 -154.7(9) . . . . ?
S32 S21 N42 C40 -78.1(7) 1_655 . . . ?
N21 S21 N42 S42 -98.4(10) . . . . ?
S22 S21 N42 S42 7.3(2) . . . . ?
S11 S21 N42 S42 -82.6(2) . . . . ?
N32 S21 N42 S42 103.6(3) 1_655 . . . ?
S32 S21 N42 S42 76.6(2) 1_655 . . . ?
N21 S21 N42 N32 -7.7(11) . . . . ?
S22 S21 N42 N32 97.96(18) . . . . ?
S11 S21 N42 N32 8.07(15) . . . . ?
N32 S21 N42 N32 -165.7(3) 1_655 . . . ?
S42 S21 N42 N32 90.7(3) . . . . ?
S32 S21 N42 N32 167.3(2) 1_655 . . . ?
N21 S21 N42 S11 -15.7(10) . . . . ?
S22 S21 N42 S11 89.89(9) . . . . ?
N32 S21 N42 S11 -173.78(13) 1_655 . . . ?
S42 S21 N42 S11 82.6(2) . . . . ?
S32 S21 N42 S11 159.25(10) 1_655 . . . ?
C30 N32 N42 C40 4.4(5) . . . . ?
S32 N32 N42 C40 118.5(4) . . . . ?
S11 N32 N42 C40 -154.4(4) . . . . ?
C30 N32 N42 S42 -110.5(4) . . . . ?
S32 N32 N42 S42 3.6(3) . . . . ?
S11 N32 N42 S42 90.7(2) . . . . ?
C30 N32 N42 S21 151.1(4) . . . . ?
S32 N32 N42 S21 -94.7(2) . . . . ?
S11 N32 N42 S21 -7.65(14) . . . . ?
C30 N32 N42 S11 158.8(4) . . . . ?
S32 N32 N42 S11 -87.1(2) . . . . ?
N11 S11 N42 C40 -121.0(7) . . . . ?
S12 S11 N42 C40 139.5(6) . . . . ?
S21 S11 N42 C40 -131.2(6) . . . . ?
N32 S11 N42 C40 39.8(6) . . . . ?
S32 S11 N42 C40 70.7(6) . . . . ?
S21 S11 N42 C40 47.8(6) 1_455 . . . ?
S42 S11 N42 C40 127.5(7) . . . . ?
N11 S11 N42 S42 111.5(4) . . . . ?
S12 S11 N42 S42 12.0(2) . . . . ?
S21 S11 N42 S42 101.3(2) . . . . ?
N32 S11 N42 S42 -87.7(2) . . . . ?
S32 S11 N42 S42 -56.81(18) . . . . ?
S21 S11 N42 S42 -79.7(2) 1_455 . . . ?
N11 S11 N42 S21 10.2(4) . . . . ?
S12 S11 N42 S21 -89.32(11) . . . . ?
N32 S11 N42 S21 171.02(17) . . . . ?
S32 S11 N42 S21 -158.11(13) . . . . ?
S21 S11 N42 S21 179.03(9) 1_455 . . . ?
S42 S11 N42 S21 -101.3(2) . . . . ?
N11 S11 N42 N32 -160.9(4) . . . . ?
S12 S11 N42 N32 99.65(15) . . . . ?
S21 S11 N42 N32 -171.02(17) . . . . ?
S32 S11 N42 N32 30.87(12) . . . . ?
S21 S11 N42 N32 8.01(15) 1_455 . . . ?
S42 S11 N42 N32 87.7(2) . . . . ?
S42 N42 C40 N41 0.9(9) . . . . ?
S21 N42 C40 N41 153.2(5) . . . . ?
N32 N42 C40 N41 -85.4(6) . . . . ?
S11 N42 C40 N41 -118.2(6) . . . . ?
S42 N42 C40 C41 178.5(5) . . . . ?
S21 N42 C40 C41 -29.2(11) . . . . ?
N32 N42 C40 C41 92.2(6) . . . . ?
S11 N42 C40 C41 59.4(9) . . . . ?
S41 N41 C40 N42 -2.3(9) . . . . ?
N31 N41 C40 N42 87.2(6) . . . . ?
S41 N41 C40 C41 -180.0(4) . . . . ?
N31 N41 C40 C41 -90.4(5) . . . . ?
N42 C40 C41 C42 -167.8(6) . . . . ?
N41 C40 C41 C42 9.8(9) . . . . ?
N42 C40 C41 C46 11.0(9) . . . . ?
N41 C40 C41 C46 -171.3(6) . . . . ?
C46 C41 C42 C43 -0.7(9) . . . . ?
C40 C41 C42 C43 178.1(6) . . . . ?
C41 C42 C43 F43 -177.9(6) . . . . ?
C41 C42 C43 C44 0.4(10) . . . . ?
F43 C43 C44 C45 178.4(6) . . . . ?
C42 C43 C44 C45 0.1(10) . . . . ?
C43 C44 C45 F45 179.8(6) . . . . ?
C43 C44 C45 C46 -0.2(10) . . . . ?
F45 C45 C46 C41 179.8(5) . . . . ?
C44 C45 C46 C41 -0.1(10) . . . . ?
C42 C41 C46 C45 0.6(9) . . . . ?
C40 C41 C46 C45 -178.2(6) . . . . ?

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

data_9
_database_code_depnum_ccdc_archive 'CCDC 736249'

_chemical_name_systematic        
;
2,3,6-trifluoro-1,2,3,5-dithiadiazolyl
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H2 F3 N2 S2'
_chemical_formula_sum            'C7 H2 F3 N2 S2'
_chemical_formula_weight         235.23

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   30.483(2)
_cell_length_b                   30.483(2)
_cell_length_c                   7.117(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6613.2(11)
_cell_formula_units_Z            32
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6547
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      28.67

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3744
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           ?

_diffrn_ambient_temperature      150(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  'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29179
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         30.75
_diffrn_measured_fraction_theta_max 0.927
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             4786
_reflns_number_gt                4353
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  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 > 2sigma(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)+(0.0280P)²+7.6023P] 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         4786
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.152

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
S11 S 0.311074(11) 0.461245(10) 0.41199(5) 0.02351(8) Uani 1 1 d . . .
S12 S 0.378673(11) 0.462462(10) 0.46540(5) 0.02496(8) Uani 1 1 d . . .
N11 N 0.30943(4) 0.40851(3) 0.36544(16) 0.0211(2) Uani 1 1 d . . .
N12 N 0.38528(4) 0.41009(4) 0.42687(17) 0.0223(2) Uani 1 1 d . . .
C10 C 0.34866(4) 0.38853(4) 0.37896(17) 0.0176(2) Uani 1 1 d . . .
C11 C 0.35213(4) 0.34061(4) 0.34049(17) 0.0168(2) Uani 1 1 d . . .
C12 C 0.31798(4) 0.31105(4) 0.37798(17) 0.0178(2) Uani 1 1 d . A .
F12 F 0.28069(2) 0.32616(3) 0.45577(12) 0.02445(17) Uani 1 1 d . . .
C13 C 0.32114(4) 0.26637(4) 0.34538(19) 0.0223(2) Uani 1 1 d . . .
H13A H 0.2969 0.2478 0.3715 0.027 Uiso 0.737(3) 1 d PR A 1
F13 F 0.28724(11) 0.23995(10) 0.3776(6) 0.0332(10) Uani 0.263(3) 1 d P A 2
C14 C 0.35977(5) 0.24887(4) 0.2745(2) 0.0239(3) Uani 1 1 d . A .
H14A H 0.3624 0.2183 0.2516 0.029 Uiso 1 1 calc R . .
C15 C 0.39436(4) 0.27698(4) 0.23791(19) 0.0229(2) Uani 1 1 d . . .
F13A F 0.43247(4) 0.26180(4) 0.17208(19) 0.0341(4) Uani 0.737(3) 1 d P A 1
H15A H 0.4212 0.2655 0.1912 0.041 Uiso 0.263(3) 1 d PR A 2
C16 C 0.39046(4) 0.32166(4) 0.26867(18) 0.0197(2) Uani 1 1 d . A .
F16 F 0.42511(3) 0.34694(3) 0.22454(13) 0.02832(18) Uani 1 1 d . . .
S21 S 0.300880(10) 0.450920(10) 0.85578(5) 0.01998(7) Uani 1 1 d . . .
S22 S 0.369004(10) 0.455211(10) 0.89432(5) 0.02317(8) Uani 1 1 d . . .
N21 N 0.30077(3) 0.39746(3) 0.82774(16) 0.0196(2) Uani 1 1 d . . .
N22 N 0.37655(4) 0.40238(3) 0.88360(17) 0.0221(2) Uani 1 1 d . . .
C20 C 0.34035(4) 0.37888(4) 0.84734(17) 0.0163(2) Uani 1 1 d . . .
C21 C 0.34497(4) 0.33057(4) 0.82839(17) 0.0156(2) Uani 1 1 d . . .
C22 C 0.31055(4) 0.30175(4) 0.86974(18) 0.0181(2) Uani 1 1 d . B .
F22 F 0.27201(3) 0.31707(3) 0.93311(13) 0.02717(18) Uani 1 1 d . . .
C23 C 0.31520(4) 0.25666(4) 0.85229(19) 0.0215(2) Uani 1 1 d . . .
H23A H 0.2910 0.2382 0.8812 0.026 Uiso 0.144(3) 1 d PR B 1
F23 F 0.28117(3) 0.23108(3) 0.90172(17) 0.0334(3) Uani 0.856(3) 1 d P B 2
C24 C 0.35412(5) 0.23819(4) 0.79383(19) 0.0230(2) Uani 1 1 d . B .
H24A H 0.3570 0.2073 0.7829 0.028 Uiso 1 1 calc R . .
C25 C 0.38909(4) 0.26574(4) 0.75109(19) 0.0213(2) Uani 1 1 d . . .
F23A F 0.42860(17) 0.25039(16) 0.7123(8) 0.0303(17) Uani 0.144(3) 1 d P B 1
H25A H 0.4166 0.2540 0.7113 0.036 Uiso 0.856(3) 1 d PR B 2
C26 C 0.38418(4) 0.31055(4) 0.76856(18) 0.0183(2) Uani 1 1 d . B .
F26 F 0.41886(3) 0.33576(3) 0.72201(13) 0.02707(18) Uani 1 1 d . . .


_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
S11 N11 1.6420(11) . ?
S11 S12 2.0957(5) . ?
S11 S21 3.1893(7) . ?
S11 N11 3.4516(12) 3 ?
S11 S11 3.5901(5) 4_454 ?
S11 S21 3.6488(5) 4_454 ?
S11 N21 3.8346(12) 3_554 ?
S11 S21 3.9832(7) 1_554 ?
S12 N12 1.6324(12) . ?
S12 S22 3.0748(7) . ?
S12 N11 3.3409(12) 3 ?
S12 N21 3.9361(12) 3_554 ?
S12 S22 4.0810(8) 1_554 ?
N11 C10 1.3454(16) . ?
N12 C10 1.3396(16) . ?
C10 C11 1.4901(16) . ?
C11 C16 1.4000(17) . ?
C11 C12 1.4025(16) . ?
C12 F12 1.3458(14) . ?
C12 C13 1.3850(17) . ?
F12 S12 3.0245(9) 4_454 ?
F12 S22 3.1447(9) 4_454 ?
C13 F13 1.330(3) . ?
C13 C14 1.3878(19) . ?
C13 H13A 0.9500 . ?
F13 S12 3.456(3) 16_656 ?
F13 H13A 0.3812 . ?
C14 C15 1.383(2) . ?
C14 H14A 0.9500 . ?
C15 F13A 1.3355(16) . ?
C15 C16 1.3846(18) . ?
C15 H15A 0.9500 . ?
F13A H15A 0.3864 . ?
C16 F16 1.3447(14) . ?
S21 N21 1.6417(11) . ?
S21 S22 2.0987(5) . ?
S21 S11 3.5141(5) 4_455 ?
S21 S21 3.5290(4) 4_454 ?
S21 N21 3.7735(11) 3 ?
S21 N11 3.9241(12) 3 ?
S22 N22 1.6285(11) . ?
S22 N21 3.2313(11) 3 ?
S22 N11 3.8386(12) 3 ?
N21 C20 1.3400(15) . ?
N22 C20 1.3408(15) . ?
C20 C21 1.4857(16) . ?
C21 C22 1.3999(16) . ?
C21 C26 1.4079(16) . ?
C22 F22 1.3422(14) . ?
C22 C23 1.3874(17) . ?
F22 S12 3.1729(9) 4_455 ?
F22 S22 3.4884(10) 4_454 ?
C23 F23 1.3446(15) . ?
C23 C24 1.3775(18) . ?
C23 H23A 0.9501 . ?
F23 S22 3.4572(11) 16_657 ?
F23 H23A 0.3980 . ?
C24 C25 1.3907(18) . ?
C24 H24A 0.9500 . ?
C25 F23A 1.321(5) . ?
C25 C26 1.3798(17) . ?
C25 H25A 0.9550 . ?
F23A H25A 0.3816 . ?
C26 F26 1.3481(14) . ?

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
N11 S11 S12 94.82(4) . . ?
N11 S11 S21 95.75(4) . . ?
S12 S11 S21 85.293(16) . . ?
N11 S11 N11 160.34(5) . 3 ?
S12 S11 N11 69.17(2) . 3 ?
S21 S11 N11 72.32(2) . 3 ?
N11 S11 S11 71.86(4) . 4_454 ?
S12 S11 S11 157.922(16) . 4_454 ?
S21 S11 S11 112.925(12) . 4_454 ?
N11 S11 S11 126.86(2) 3 4_454 ?
N11 S11 S21 87.08(4) . 4_454 ?
S12 S11 S21 146.939(19) . 4_454 ?
S21 S11 S21 61.707(9) . 4_454 ?
N11 S11 S21 100.16(2) 3 4_454 ?
S11 S11 S21 52.273(11) 4_454 4_454 ?
N11 S11 N21 125.56(5) . 3_554 ?
S12 S11 N21 77.05(2) . 3_554 ?
S21 S11 N21 135.79(2) . 3_554 ?
N11 S11 N21 63.55(3) 3 3_554 ?
S11 S11 N21 96.130(18) 4_454 3_554 ?
S21 S11 N21 127.582(18) 4_454 3_554 ?
N11 S11 S21 73.72(4) . 1_554 ?
S12 S11 S21 104.972(16) . 1_554 ?
S21 S11 S21 165.653(15) . 1_554 ?
N11 S11 S21 120.42(2) 3 1_554 ?
S11 S11 S21 54.996(6) 4_454 1_554 ?
S21 S11 S21 107.209(11) 4_454 1_554 ?
N21 S11 S21 57.684(19) 3_554 1_554 ?
N12 S12 S11 94.22(4) . . ?
N12 S12 S22 96.22(4) . . ?
S11 S12 S22 94.849(16) . . ?
N12 S12 N11 163.92(5) . 3 ?
S11 S12 N11 74.93(2) . 3 ?
S22 S12 N11 73.37(2) . 3 ?
N12 S12 N21 125.18(5) . 3_554 ?
S11 S12 N21 71.70(2) . 3_554 ?
S22 S12 N21 136.52(2) . 3_554 ?
N11 S12 N21 63.28(3) 3 3_554 ?
N12 S12 S22 77.80(4) . 1_554 ?
S11 S12 S22 75.369(15) . 1_554 ?
S22 S12 S22 167.939(14) . 1_554 ?
N11 S12 S22 109.98(2) 3 1_554 ?
N21 S12 S22 47.495(18) 3_554 1_554 ?
C10 N11 S11 113.67(9) . . ?
C10 N12 S12 114.80(9) . . ?
N12 C10 N11 122.48(11) . . ?
N12 C10 C11 117.93(11) . . ?
N11 C10 C11 119.59(11) . . ?
C16 C11 C12 115.07(11) . . ?
C16 C11 C10 122.07(11) . . ?
C12 C11 C10 122.83(11) . . ?
F12 C12 C13 117.66(11) . . ?
F12 C12 C11 119.04(11) . . ?
C13 C12 C11 123.25(11) . . ?
C12 F12 S12 120.27(7) . 4_454 ?
C12 F12 S22 167.30(7) . 4_454 ?
S12 F12 S22 59.753(18) 4_454 4_454 ?
F13 C13 C12 120.83(19) . . ?
F13 C13 C14 119.29(19) . . ?
C12 C13 C14 119.86(12) . . ?
F13 C13 H13A 1.5 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.1 . . ?
C13 F13 S12 124.0(2) . 16_656 ?
C13 F13 H13A 3.6 . . ?
S12 F13 H13A 126.2 16_656 . ?
C15 C14 C13 118.49(12) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
F13A C15 C14 120.96(12) . . ?
F13A C15 C16 118.09(13) . . ?
C14 C15 C16 120.94(12) . . ?
F13A C15 H15A 1.3 . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.4 . . ?
C15 F13A H15A 3.2 . . ?
F16 C16 C15 117.35(11) . . ?
F16 C16 C11 120.28(11) . . ?
C15 C16 C11 122.36(12) . . ?
N21 S21 S22 94.58(4) . . ?
N21 S21 S11 88.73(4) . . ?
S22 S21 S11 91.540(16) . . ?
N21 S21 S11 88.31(4) . 4_455 ?
S22 S21 S11 134.009(19) . 4_455 ?
S11 S21 S11 134.443(14) . 4_455 ?
N21 S21 S21 85.50(4) . 4_454 ?
S22 S21 S21 157.105(14) . 4_454 ?
S11 S21 S21 65.566(9) . 4_454 ?
S11 S21 S21 68.880(13) 4_455 4_454 ?
N21 S21 N21 148.47(4) . 3 ?
S22 S21 N21 58.810(19) . 3 ?
S11 S21 N21 107.12(2) . 3 ?
S11 S21 N21 98.55(2) 4_455 3 ?
S21 S21 N21 125.726(18) 4_454 3 ?
N21 S21 N11 141.66(4) . 3 ?
S22 S21 N11 72.08(2) . 3 ?
S11 S21 N11 56.934(18) . 3 ?
S11 S21 N11 127.107(19) 4_455 3 ?
S21 S21 N11 93.768(17) 4_454 3 ?
N21 S21 N11 51.02(2) 3 3 ?
N22 S22 S21 94.13(4) . . ?
N22 S22 S12 90.63(5) . . ?
S21 S22 S12 88.256(16) . . ?
N22 S22 N21 158.80(5) . 3 ?
S21 S22 N21 87.44(2) . 3 ?
S12 S22 N21 110.56(2) . 3 ?
N22 S22 N11 145.59(5) . 3 ?
S21 S22 N11 76.57(2) . 3 ?
S12 S22 N11 56.504(19) . 3 ?
N21 S22 N11 55.17(3) 3 3 ?
C20 N21 S21 113.89(8) . . ?
C20 N22 S22 114.89(9) . . ?
N21 C20 N22 122.37(11) . . ?
N21 C20 C21 119.67(10) . . ?
N22 C20 C21 117.96(10) . . ?
C22 C21 C26 115.34(10) . . ?
C22 C21 C20 122.13(10) . . ?
C26 C21 C20 122.53(10) . . ?
F22 C22 C23 117.66(11) . . ?
F22 C22 C21 120.56(10) . . ?
C23 C22 C21 121.76(11) . . ?
C22 F22 S12 153.49(8) . 4_455 ?
C22 F22 S22 120.48(7) . 4_454 ?
S12 F22 S22 75.40(2) 4_455 4_454 ?
F23 C23 C24 120.44(12) . . ?
F23 C23 C22 118.17(12) . . ?
C24 C23 C22 121.33(12) . . ?
F23 C23 H23A 2.7 . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.3 . . ?
C23 F23 S22 117.09(8) . 16_657 ?
C23 F23 H23A 6.4 . . ?
S22 F23 H23A 114.3 16_657 . ?
C23 C24 C25 118.64(11) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
F23A C25 C26 117.9(2) . . ?
F23A C25 C24 122.0(2) . . ?
C26 C25 C24 119.68(12) . . ?
F23A C25 H25A 5.5 . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 120.8 . . ?
C25 F23A H25A 13.8 . . ?
F26 C26 C25 117.21(11) . . ?
F26 C26 C21 119.52(10) . . ?
C25 C26 C21 123.25(11) . . ?

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
N11 S11 S12 N12 -0.32(6) . . . . ?
S21 S11 S12 N12 95.07(4) . . . . ?
N11 S11 S12 N12 167.93(5) 3 . . . ?
S11 S11 S12 N12 -51.73(6) 4_454 . . . ?
S21 S11 S12 N12 91.72(5) 4_454 . . . ?
N21 S11 S12 N12 -125.74(5) 3_554 . . . ?
S21 S11 S12 N12 -74.74(4) 1_554 . . . ?
N11 S11 S12 S22 -96.94(4) . . . . ?
S21 S11 S12 S22 -1.543(11) . . . . ?
N11 S11 S12 S22 71.32(2) 3 . . . ?
S11 S11 S12 S22 -148.35(4) 4_454 . . . ?
S21 S11 S12 S22 -4.90(3) 4_454 . . . ?
N21 S11 S12 S22 137.65(2) 3_554 . . . ?
S21 S11 S12 S22 -171.356(10) 1_554 . . . ?
N11 S11 S12 N11 -168.25(6) . . . 3 ?
S21 S11 S12 N11 -72.86(2) . . . 3 ?
S11 S11 S12 N11 140.33(5) 4_454 . . 3 ?
S21 S11 S12 N11 -76.21(3) 4_454 . . 3 ?
N21 S11 S12 N11 66.33(3) 3_554 . . 3 ?
S21 S11 S12 N11 117.33(2) 1_554 . . 3 ?
N11 S11 S12 N21 125.42(5) . . . 3_554 ?
S21 S11 S12 N21 -139.19(2) . . . 3_554 ?
N11 S11 S12 N21 -66.33(3) 3 . . 3_554 ?
S11 S11 S12 N21 74.00(5) 4_454 . . 3_554 ?
S21 S11 S12 N21 -142.54(3) 4_454 . . 3_554 ?
S21 S11 S12 N21 50.998(19) 1_554 . . 3_554 ?
N11 S11 S12 S22 75.90(4) . . . 1_554 ?
S21 S11 S12 S22 171.288(10) . . . 1_554 ?
N11 S11 S12 S22 -115.85(2) 3 . . 1_554 ?
S11 S11 S12 S22 24.48(4) 4_454 . . 1_554 ?
S21 S11 S12 S22 167.94(3) 4_454 . . 1_554 ?
N21 S11 S12 S22 -49.522(19) 3_554 . . 1_554 ?
S21 S11 S12 S22 1.476(9) 1_554 . . 1_554 ?
S12 S11 N11 C10 0.09(9) . . . . ?
S21 S11 N11 C10 -85.65(9) . . . . ?
N11 S11 N11 C10 -34.4(2) 3 . . . ?
S11 S11 N11 C10 162.08(10) 4_454 . . . ?
S21 S11 N11 C10 -146.82(9) 4_454 . . . ?
N21 S11 N11 C10 77.60(10) 3_554 . . . ?
S21 S11 N11 C10 104.30(9) 1_554 . . . ?
S11 S12 N12 C10 0.51(10) . . . . ?
S22 S12 N12 C10 95.86(10) . . . . ?
N11 S12 N12 C10 47.3(2) 3 . . . ?
N21 S12 N12 C10 -70.03(11) 3_554 . . . ?
S22 S12 N12 C10 -73.53(9) 1_554 . . . ?
S12 N12 C10 N11 -0.59(17) . . . . ?
S12 N12 C10 C11 179.66(9) . . . . ?
S11 N11 C10 N12 0.27(16) . . . . ?
S11 N11 C10 C11 -179.98(9) . . . . ?
N12 C10 C11 C16 -29.92(18) . . . . ?
N11 C10 C11 C16 150.32(12) . . . . ?
N12 C10 C11 C12 148.27(12) . . . . ?
N11 C10 C11 C12 -31.49(18) . . . . ?
C16 C11 C12 F12 176.84(11) . . . . ?
C10 C11 C12 F12 -1.47(18) . . . . ?
C16 C11 C12 C13 -0.68(18) . . . . ?
C10 C11 C12 C13 -178.99(12) . . . . ?
C13 C12 F12 S12 -102.60(11) . . . 4_454 ?
C11 C12 F12 S12 79.75(12) . . . 4_454 ?
C13 C12 F12 S22 171.0(3) . . . 4_454 ?
C11 C12 F12 S22 -6.6(4) . . . 4_454 ?
F12 C12 C13 F13 4.7(3) . . . . ?
C11 C12 C13 F13 -177.7(2) . . . . ?
F12 C12 C13 C14 -176.67(12) . . . . ?
C11 C12 C13 C14 0.9(2) . . . . ?
C12 C13 F13 S12 176.97(12) . . . 16_656 ?
C14 C13 F13 S12 -1.6(3) . . . 16_656 ?
F13 C13 C14 C15 178.6(2) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 F13A 179.05(13) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
F13A C15 C16 F16 1.94(19) . . . . ?
C14 C15 C16 F16 -178.11(12) . . . . ?
F13A C15 C16 C11 -178.84(13) . . . . ?
C14 C15 C16 C11 1.1(2) . . . . ?
C12 C11 C16 F16 178.88(11) . . . . ?
C10 C11 C16 F16 -2.79(18) . . . . ?
C12 C11 C16 C15 -0.30(18) . . . . ?
C10 C11 C16 C15 178.02(12) . . . . ?
N11 S11 S21 N21 2.09(6) . . . . ?
S12 S11 S21 N21 -92.29(4) . . . . ?
N11 S11 S21 N21 -161.91(4) 3 . . . ?
S11 S11 S21 N21 74.80(4) 4_454 . . . ?
S21 S11 S21 N21 85.63(4) 4_454 . . . ?
N21 S11 S21 N21 -158.26(4) 3_554 . . . ?
S21 S11 S21 N21 44.11(7) 1_554 . . . ?
N11 S11 S21 S22 96.64(4) . . . . ?
S12 S11 S21 S22 2.254(16) . . . . ?
N11 S11 S21 S22 -67.37(2) 3 . . . ?
S11 S11 S21 S22 169.344(14) 4_454 . . . ?
S21 S11 S21 S22 -179.822(15) 4_454 . . . ?
N21 S11 S21 S22 -63.72(3) 3_554 . . . ?
S21 S11 S21 S22 138.66(5) 1_554 . . . ?
N11 S11 S21 S11 -84.29(5) . . . 4_455 ?
S12 S11 S21 S11 -178.672(17) . . . 4_455 ?
N11 S11 S21 S11 111.70(2) 3 . . 4_455 ?
S11 S11 S21 S11 -11.58(2) 4_454 . . 4_455 ?
S21 S11 S21 S11 -0.748(15) 4_454 . . 4_455 ?
N21 S11 S21 S11 115.36(2) 3_554 . . 4_455 ?
S21 S11 S21 S11 -42.27(7) 1_554 . . 4_455 ?
N11 S11 S21 S21 -83.54(4) . . . 4_454 ?
S12 S11 S21 S21 -177.924(15) . . . 4_454 ?
N11 S11 S21 S21 112.45(2) 3 . . 4_454 ?
S11 S11 S21 S21 -10.834(10) 4_454 . . 4_454 ?
N21 S11 S21 S21 116.10(3) 3_554 . . 4_454 ?
S21 S11 S21 S21 -41.52(5) 1_554 . . 4_454 ?
N11 S11 S21 N21 154.37(4) . . . 3 ?
S12 S11 S21 N21 59.99(2) . . . 3 ?
N11 S11 S21 N21 -9.63(3) 3 . . 3 ?
S11 S11 S21 N21 -132.92(2) 4_454 . . 3 ?
S21 S11 S21 N21 -122.084(17) 4_454 . . 3 ?
N21 S11 S21 N21 -5.98(2) 3_554 . . 3 ?
S21 S11 S21 N21 -163.61(5) 1_554 . . 3 ?
N11 S11 S21 N11 164.00(4) . . . 3 ?
S12 S11 S21 N11 69.62(2) . . . 3 ?
S11 S11 S21 N11 -123.29(2) 4_454 . . 3 ?
S21 S11 S21 N11 -112.45(2) 4_454 . . 3 ?
N21 S11 S21 N11 3.65(3) 3_554 . . 3 ?
S21 S11 S21 N11 -153.97(6) 1_554 . . 3 ?
N21 S21 S22 N22 -3.19(6) . . . . ?
S11 S21 S22 N22 -92.04(5) . . . . ?
S11 S21 S22 N22 88.88(5) 4_455 . . . ?
S21 S21 S22 N22 -92.46(6) 4_454 . . . ?
N21 S21 S22 N22 158.82(5) 3 . . . ?
N11 S21 S22 N22 -146.42(5) 3 . . . ?
N21 S21 S22 S12 87.31(4) . . . . ?
S11 S21 S22 S12 -1.532(11) . . . . ?
S11 S21 S22 S12 179.388(18) 4_455 . . . ?
S21 S21 S22 S12 -1.95(4) 4_454 . . . ?
N21 S21 S22 S12 -110.67(2) 3 . . . ?
N11 S21 S22 S12 -55.918(19) 3 . . . ?
N21 S21 S22 N21 -162.01(6) . . . 3 ?
S11 S21 S22 N21 109.14(2) . . . 3 ?
S11 S21 S22 N21 -69.94(3) 4_455 . . 3 ?
S21 S21 S22 N21 108.72(4) 4_454 . . 3 ?
N11 S21 S22 N21 54.76(3) 3 . . 3 ?
N21 S21 S22 N11 143.23(5) . . . 3 ?
S11 S21 S22 N11 54.386(19) . . . 3 ?
S11 S21 S22 N11 -124.69(3) 4_455 . . 3 ?
S21 S21 S22 N11 53.97(4) 4_454 . . 3 ?
N21 S21 S22 N11 -54.76(3) 3 . . 3 ?
N12 S12 S22 N22 1.66(6) . . . . ?
S11 S12 S22 N22 96.46(4) . . . . ?
N11 S12 S22 N22 169.14(4) 3 . . . ?
N21 S12 S22 N22 164.83(5) 3_554 . . . ?
S22 S12 S22 N22 61.16(9) 1_554 . . . ?
N12 S12 S22 S21 -92.45(4) . . . . ?
S11 S12 S22 S21 2.339(17) . . . . ?
N11 S12 S22 S21 75.02(2) 3 . . . ?
N21 S12 S22 S21 70.71(3) 3_554 . . . ?
S22 S12 S22 S21 -32.96(8) 1_554 . . . ?
N12 S12 S22 N21 -179.06(5) . . . 3 ?
S11 S12 S22 N21 -84.27(2) . . . 3 ?
N11 S12 S22 N21 -11.58(3) 3 . . 3 ?
N21 S12 S22 N21 -15.89(2) 3_554 . . 3 ?
S22 S12 S22 N21 -119.57(7) 1_554 . . 3 ?
N12 S12 S22 N11 -167.48(5) . . . 3 ?
S11 S12 S22 N11 -72.69(2) . . . 3 ?
N21 S12 S22 N11 -4.31(3) 3_554 . . 3 ?
S22 S12 S22 N11 -107.98(8) 1_554 . . 3 ?
S22 S21 N21 C20 2.70(10) . . . . ?
S11 S21 N21 C20 94.14(9) . . . . ?
S11 S21 N21 C20 -131.32(9) 4_455 . . . ?
S21 S21 N21 C20 159.73(9) 4_454 . . . ?
N21 S21 N21 C20 -27.64(17) 3 . . . ?
N11 S21 N21 C20 69.35(12) 3 . . . ?
S21 S22 N22 C20 3.26(10) . . . . ?
S12 S22 N22 C20 -85.04(10) . . . . ?
N21 S22 N22 C20 96.83(14) 3 . . . ?
N11 S22 N22 C20 -68.90(13) 3 . . . ?
S21 N21 C20 N22 -1.00(16) . . . . ?
S21 N21 C20 C21 179.11(9) . . . . ?
S22 N22 C20 N21 -2.13(17) . . . . ?
S22 N22 C20 C21 177.77(9) . . . . ?
N21 C20 C21 C22 -27.77(18) . . . . ?
N22 C20 C21 C22 152.34(12) . . . . ?
N21 C20 C21 C26 152.50(12) . . . . ?
N22 C20 C21 C26 -27.39(18) . . . . ?
C26 C21 C22 F22 178.12(11) . . . . ?
C20 C21 C22 F22 -1.63(18) . . . . ?
C26 C21 C22 C23 -0.02(18) . . . . ?
C20 C21 C22 C23 -179.77(12) . . . . ?
C23 C22 F22 S12 123.16(15) . . . 4_455 ?
C21 C22 F22 S12 -55.1(2) . . . 4_455 ?
C23 C22 F22 S22 -115.19(11) . . . 4_454 ?
C21 C22 F22 S22 66.60(13) . . . 4_454 ?
F22 C22 C23 F23 -0.75(19) . . . . ?
C21 C22 C23 F23 177.44(12) . . . . ?
F22 C22 C23 C24 -177.97(12) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C24 C23 F23 S22 -2.67(17) . . . 16_657 ?
C22 C23 F23 S22 -179.92(9) . . . 16_657 ?
F23 C23 C24 C25 -177.48(13) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C23 C24 C25 F23A 173.1(3) . . . . ?
C23 C24 C25 C26 0.2(2) . . . . ?
F23A C25 C26 F26 8.0(3) . . . . ?
C24 C25 C26 F26 -178.81(12) . . . . ?
F23A C25 C26 C21 -173.2(3) . . . . ?
C24 C25 C26 C21 0.0(2) . . . . ?
C22 C21 C26 F26 178.69(11) . . . . ?
C20 C21 C26 F26 -1.57(18) . . . . ?
C22 C21 C26 C25 -0.07(18) . . . . ?
C20 C21 C26 C25 179.68(12) . . . . ?

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

data_11
_database_code_depnum_ccdc_archive 'CCDC 736250'

_chemical_name_systematic        
;
2,4,6-trifluoro-1,2,3,5-dithiadiazolyl
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H2 F3 N2 S2'
_chemical_formula_sum            'C7 H2 F3 N2 S2'
_chemical_formula_weight         235.23

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1195(1)
_cell_length_b                   27.2091(3)
_cell_length_c                   25.1504(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.614(1)
_cell_angle_gamma                90.00
_cell_volume                     4866.94(12)
_cell_formula_units_Z            24
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    55866
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2808
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           ?

_diffrn_ambient_temperature      180(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  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43314
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         27.50
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             11127
_reflns_number_gt                7383
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       
;
HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
;
_computing_data_reduction        
;
HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  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 > 2sigma(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)+(0.0413P)²+2.2312P] 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         11127
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.081

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
S11 S 0.46835(12) 0.43173(3) 0.58112(3) 0.0339(2) Uani 1 1 d . . .
S12 S 0.51447(12) 0.35781(3) 0.60036(3) 0.0346(2) Uani 1 1 d . . .
N11 N 0.4475(4) 0.44906(10) 0.64303(10) 0.0307(6) Uani 1 1 d . . .
N12 N 0.5056(4) 0.36647(10) 0.66430(10) 0.0310(6) Uani 1 1 d . . .
C10 C 0.4694(4) 0.41279(11) 0.67842(11) 0.0236(6) Uani 1 1 d . . .
C11 C 0.4554(4) 0.42417(11) 0.73597(11) 0.0227(6) Uani 1 1 d . . .
C12 C 0.5007(4) 0.46983(11) 0.75784(12) 0.0244(7) Uani 1 1 d . . .
F12 F 0.5664(2) 0.50513(7) 0.72618(7) 0.0345(4) Uani 1 1 d . . .
C13 C 0.4879(4) 0.48199(11) 0.81094(11) 0.0244(7) Uani 1 1 d . . .
H13A H 0.5221 0.5136 0.8242 0.029 Uiso 1 1 calc R . .
C14 C 0.4232(4) 0.44590(12) 0.84339(12) 0.0272(7) Uani 1 1 d . . .
F14 F 0.4079(3) 0.45610(7) 0.89554(7) 0.0402(5) Uani 1 1 d . . .
C15 C 0.3742(4) 0.39957(12) 0.82564(12) 0.0271(7) Uani 1 1 d . . .
H15A H 0.3302 0.3753 0.8492 0.032 Uiso 1 1 calc R . .
C16 C 0.3915(4) 0.38997(11) 0.77251(12) 0.0256(7) Uani 1 1 d . . .
F16 F 0.3416(3) 0.34462(7) 0.75588(7) 0.0372(5) Uani 1 1 d . . .
S21 S 0.02257(12) 0.41635(4) 0.56894(3) 0.0375(2) Uani 1 1 d . . .
S22 S 0.07562(12) 0.34356(3) 0.59297(3) 0.0360(2) Uani 1 1 d . . .
N21 N -0.0188(4) 0.43526(11) 0.62861(10) 0.0333(6) Uani 1 1 d . . .
N22 N 0.0452(3) 0.35448(10) 0.65552(10) 0.0304(6) Uani 1 1 d . . .
C20 C -0.0004(4) 0.40105(12) 0.66629(12) 0.0263(7) Uani 1 1 d . . .
C21 C -0.0319(4) 0.41501(11) 0.72226(11) 0.0236(6) Uani 1 1 d . . .
C22 C 0.0087(4) 0.46148(11) 0.74276(12) 0.0235(6) Uani 1 1 d . . .
F22 F 0.0847(2) 0.49538(6) 0.71117(7) 0.0316(4) Uani 1 1 d . . .
C23 C -0.0179(4) 0.47564(12) 0.79480(12) 0.0268(7) Uani 1 1 d . . .
H23A H 0.0108 0.5079 0.8071 0.032 Uiso 1 1 calc R . .
C24 C -0.0878(4) 0.44046(13) 0.82736(12) 0.0296(7) Uani 1 1 d . . .
F24 F -0.1184(3) 0.45269(8) 0.87830(7) 0.0425(5) Uani 1 1 d . . .
C25 C -0.1301(4) 0.39323(12) 0.81131(12) 0.0278(7) Uani 1 1 d . . .
H25A H -0.1773 0.3697 0.8352 0.033 Uiso 1 1 calc R . .
C26 C -0.1010(4) 0.38178(12) 0.75917(12) 0.0267(7) Uani 1 1 d . . .
F26 F -0.1449(3) 0.33579(7) 0.74356(7) 0.0387(5) Uani 1 1 d . . .
S31 S -0.09482(11) 0.02674(3) 0.55102(3) 0.02786(18) Uani 1 1 d . . .
S32 S -0.15488(11) 0.08310(3) 0.49651(3) 0.02993(19) Uani 1 1 d . . .
N31 N -0.1084(3) 0.06187(10) 0.60349(10) 0.0268(6) Uani 1 1 d . . .
N32 N -0.1844(3) 0.12445(10) 0.54194(10) 0.0289(6) Uani 1 1 d . . .
C30 C -0.1565(4) 0.10831(11) 0.59212(11) 0.0238(6) Uani 1 1 d . . .
C31 C -0.1826(4) 0.14335(11) 0.63634(11) 0.0228(6) Uani 1 1 d . . .
C32 C -0.2400(4) 0.12865(11) 0.68640(12) 0.0228(6) Uani 1 1 d . . .
F32 F -0.2725(3) 0.08065(7) 0.69507(7) 0.0347(4) Uani 1 1 d . . .
C33 C -0.2713(4) 0.15994(12) 0.72787(12) 0.0256(7) Uani 1 1 d . . .
H33A H -0.3108 0.1483 0.7612 0.031 Uiso 1 1 calc R . .
C34 C -0.2422(4) 0.20933(12) 0.71858(12) 0.0257(7) Uani 1 1 d . . .
F34 F -0.2749(3) 0.24138(7) 0.75794(7) 0.0353(4) Uani 1 1 d . . .
C35 C -0.1834(4) 0.22763(12) 0.67131(12) 0.0262(7) Uani 1 1 d . . .
H35A H -0.1634 0.2618 0.6663 0.031 Uiso 1 1 calc R . .
C36 C -0.1546(4) 0.19410(12) 0.63147(12) 0.0254(7) Uani 1 1 d . . .
F36 F -0.0913(2) 0.21215(7) 0.58563(7) 0.0337(4) Uani 1 1 d . . .
S41 S 0.35576(11) 0.04267(3) 0.54199(3) 0.03142(19) Uani 1 1 d . . .
S42 S 0.27845(11) 0.10164(3) 0.49261(3) 0.03080(19) Uani 1 1 d . . .
N41 N 0.3643(3) 0.07528(10) 0.59646(10) 0.0294(6) Uani 1 1 d . . .
N42 N 0.2706(4) 0.14106(10) 0.54117(10) 0.0297(6) Uani 1 1 d . . .
C40 C 0.3163(4) 0.12248(11) 0.58932(12) 0.0232(6) Uani 1 1 d . . .
C41 C 0.3073(4) 0.15506(11) 0.63631(11) 0.0233(6) Uani 1 1 d . . .
C42 C 0.2606(4) 0.13772(11) 0.68633(12) 0.0234(6) Uani 1 1 d . . .
F42 F 0.2283(3) 0.08919(6) 0.69277(7) 0.0342(4) Uani 1 1 d . . .
C43 C 0.2385(4) 0.16717(11) 0.73012(12) 0.0255(7) Uani 1 1 d . . .
H43A H 0.2065 0.1539 0.7635 0.031 Uiso 1 1 calc R . .
C44 C 0.2650(4) 0.21660(12) 0.72315(12) 0.0258(7) Uani 1 1 d . . .
F44 F 0.2377(3) 0.24687(7) 0.76448(7) 0.0361(4) Uani 1 1 d . . .
C45 C 0.3171(4) 0.23708(11) 0.67618(12) 0.0263(7) Uani 1 1 d . . .
H45A H 0.3378 0.2714 0.6730 0.032 Uiso 1 1 calc R . .
C46 C 0.3379(4) 0.20570(12) 0.63389(12) 0.0248(7) Uani 1 1 d . . .
F46 F 0.3924(3) 0.22550(7) 0.58807(7) 0.0364(5) Uani 1 1 d . . .
S51 S 0.67282(12) 0.44286(3) 0.37672(3) 0.0341(2) Uani 1 1 d . . .
S52 S 0.64747(11) 0.44674(3) 0.45946(3) 0.0329(2) Uani 1 1 d . . .
N51 N 0.6672(4) 0.38352(10) 0.37524(10) 0.0308(6) Uani 1 1 d . . .
N52 N 0.6228(3) 0.38722(9) 0.46701(10) 0.0294(6) Uani 1 1 d . . .
C50 C 0.6374(4) 0.36192(11) 0.42199(12) 0.0246(7) Uani 1 1 d . . .
C51 C 0.6222(4) 0.30751(11) 0.42212(11) 0.0213(6) Uani 1 1 d . . .
C52 C 0.5527(4) 0.28121(11) 0.37762(11) 0.0221(6) Uani 1 1 d . . .
F52 F 0.4896(2) 0.30601(6) 0.33424(7) 0.0300(4) Uani 1 1 d . . .
C53 C 0.5416(4) 0.23085(11) 0.37534(12) 0.0243(7) Uani 1 1 d . . .
H53A H 0.4952 0.2143 0.3442 0.029 Uiso 1 1 calc R . .
C54 C 0.6013(4) 0.20564(11) 0.42049(12) 0.0261(7) Uani 1 1 d . . .
F54 F 0.5939(3) 0.15580(7) 0.41917(7) 0.0379(5) Uani 1 1 d . . .
C55 C 0.6672(4) 0.22814(11) 0.46658(12) 0.0257(7) Uani 1 1 d . . .
H55A H 0.7039 0.2097 0.4974 0.031 Uiso 1 1 calc R . .
C56 C 0.6773(4) 0.27844(11) 0.46585(11) 0.0244(7) Uani 1 1 d . . .
F56 F 0.7494(2) 0.30067(7) 0.51015(7) 0.0358(5) Uani 1 1 d . . .
S61 S 0.23893(11) 0.45145(3) 0.36320(3) 0.03150(19) Uani 1 1 d . . .
S62 S 0.19794(12) 0.45880(3) 0.44444(3) 0.0330(2) Uani 1 1 d . . .
N61 N 0.2060(3) 0.39221(9) 0.36256(10) 0.0264(6) Uani 1 1 d . . .
N62 N 0.1572(3) 0.40048(9) 0.45382(10) 0.0278(6) Uani 1 1 d . . .
C60 C 0.1661(4) 0.37327(11) 0.40980(12) 0.0237(6) Uani 1 1 d . . .
C61 C 0.1318(4) 0.31955(11) 0.41247(11) 0.0210(6) Uani 1 1 d . . .
C62 C 0.0474(4) 0.29319(11) 0.37028(11) 0.0230(6) Uani 1 1 d . . .
F62 F -0.0158(2) 0.31796(6) 0.32684(6) 0.0291(4) Uani 1 1 d . . .
C63 C 0.0232(4) 0.24313(11) 0.36998(12) 0.0246(7) Uani 1 1 d . . .
H63A H -0.0300 0.2264 0.3398 0.030 Uiso 1 1 calc R . .
C64 C 0.0802(4) 0.21844(11) 0.41583(12) 0.0269(7) Uani 1 1 d . . .
F64 F 0.0533(3) 0.16915(7) 0.41661(8) 0.0394(5) Uani 1 1 d . . .
C65 C 0.1605(4) 0.24096(12) 0.46018(12) 0.0266(7) Uani 1 1 d . . .
H65A H 0.1967 0.2230 0.4914 0.032 Uiso 1 1 calc R . .
C66 C 0.1853(4) 0.29097(11) 0.45671(11) 0.0223(6) Uani 1 1 d . . .
F66 F 0.2728(2) 0.31313(7) 0.49910(6) 0.0318(4) Uani 1 1 d . . .


_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
S11 N11 1.640(3) . ?
S11 S12 2.0911(13) . ?
S11 S21 3.2020(12) . ?
S11 N52 3.347(3) . ?
S11 S52 3.3929(12) . ?
S11 S52 3.5469(12) 3_666 ?
S11 S51 3.7249(12) 3_666 ?
S11 S21 3.9936(12) 1_655 ?
S12 N12 1.629(3) . ?
S12 S22 3.1455(12) . ?
S12 F66 3.2441(18) . ?
S12 F56 3.273(2) . ?
S12 N52 3.567(3) . ?
S12 S22 4.0266(12) 1_655 ?
N11 C10 1.333(4) . ?
N12 C10 1.338(4) . ?
C10 C11 1.488(4) . ?
C11 C12 1.391(4) . ?
C11 C16 1.398(4) . ?
C12 F12 1.345(3) . ?
C12 C13 1.383(4) . ?
F12 S61 2.9420(19) 3_666 ?
F12 S51 3.346(2) 3_666 ?
C13 C14 1.370(4) . ?
C13 H13A 0.9500 . ?
C14 F14 1.350(3) . ?
C14 C15 1.377(4) . ?
F14 S42 3.079(2) 4_566 ?
F14 S41 3.257(2) 2_656 ?
C15 C16 1.373(4) . ?
C15 H15A 0.9500 . ?
C16 F16 1.346(3) . ?
S21 N21 1.626(3) . ?
S21 S22 2.1000(14) . ?
S21 N62 3.121(3) . ?
S21 S62 3.6130(12) . ?
S21 S62 3.7510(13) 3_566 ?
S21 S61 4.4280(12) 3_566 ?
S22 N22 1.625(3) . ?
S22 F66 2.9208(19) . ?
S22 N62 3.895(3) . ?
N21 C20 1.330(4) . ?
N22 C20 1.339(4) . ?
C20 C21 1.485(4) . ?
C21 C22 1.391(4) . ?
C21 C26 1.401(4) . ?
C22 F22 1.347(3) . ?
C22 C23 1.386(4) . ?
F22 S61 3.2416(19) 3_566 ?
F22 S51 3.3221(19) 3_666 ?
C23 C24 1.368(4) . ?
C23 H23A 0.9500 . ?
C24 F24 1.351(3) . ?
C24 C25 1.376(4) . ?
F24 S31 3.046(2) 2_556 ?
F24 S32 3.151(2) 4_566 ?
C25 C26 1.373(4) . ?
C25 H25A 0.9500 . ?
C26 F26 1.344(3) . ?
S31 N31 1.636(3) . ?
S31 S32 2.0882(11) . ?
S31 S41 3.2552(11) . ?
S31 S31 3.2928(15) 3_556 ?
S31 S41 3.4777(12) 3_556 ?
S31 S32 3.7034(11) 3_556 ?
S31 S42 3.8709(12) 3_556 ?
S31 S41 3.9318(11) 1_455 ?
S32 N32 1.624(3) . ?
S32 S42 3.1320(11) . ?
S32 F64 3.462(2) . ?
S32 S41 3.8168(12) 3_556 ?
S32 S42 4.0626(11) 1_455 ?
N31 C30 1.337(4) . ?
N32 C30 1.343(4) . ?
C30 C31 1.483(4) . ?
C31 C32 1.400(4) . ?
C31 C36 1.401(4) . ?
C32 F32 1.346(3) . ?
C32 C33 1.372(4) . ?
C33 C34 1.381(4) . ?
C33 H33A 0.9500 . ?
C34 F34 1.347(3) . ?
C34 C35 1.372(4) . ?
C35 C36 1.377(4) . ?
C35 H35A 0.9500 . ?
C36 F36 1.350(3) . ?
S41 N41 1.631(3) . ?
S41 S42 2.0876(12) . ?
S41 S41 3.8037(16) 3_656 ?
S42 N42 1.628(3) . ?
S42 F64 3.053(2) . ?
S42 F54 3.317(2) . ?
N41 C40 1.339(4) . ?
N42 C40 1.339(4) . ?
C40 C41 1.481(4) . ?
C41 C46 1.397(4) . ?
C41 C42 1.398(4) . ?
C42 F42 1.352(3) . ?
C42 C43 1.377(4) . ?
C43 C44 1.371(4) . ?
C43 H43A 0.9500 . ?
C44 F44 1.347(3) . ?
C44 C45 1.372(4) . ?
C45 C46 1.377(4) . ?
C45 H45A 0.9500 . ?
C46 F46 1.345(3) . ?
S51 N51 1.616(3) . ?
S51 S52 2.0995(12) . ?
S51 N11 3.097(3) 3_666 ?
S51 S61 3.1011(12) . ?
S51 S61 4.0669(11) 1_655 ?
S52 N52 1.641(3) . ?
S52 S62 3.2222(12) . ?
S52 N11 3.871(3) 3_666 ?
S52 S62 3.9680(12) 1_655 ?
N51 C50 1.340(4) . ?
N52 C50 1.333(4) . ?
C50 C51 1.484(4) . ?
C51 C56 1.396(4) . ?
C51 C52 1.399(4) . ?
C52 F52 1.343(3) . ?
C52 C53 1.374(4) . ?
C53 C54 1.377(4) . ?
C53 H53A 0.9500 . ?
C54 F54 1.358(3) . ?
C54 C55 1.374(4) . ?
F54 S32 3.253(2) 1_655 ?
C55 C56 1.371(4) . ?
C55 H55A 0.9500 . ?
C56 F56 1.349(3) . ?
F56 S22 3.2638(18) 1_655 ?
S61 N61 1.629(3) . ?
S61 S62 2.0868(12) . ?
S61 N21 3.468(3) 3_566 ?
S61 N11 3.517(3) 3_666 ?
S62 N62 1.632(3) . ?
S62 N21 3.619(3) 3_566 ?
N61 C60 1.337(4) . ?
N62 C60 1.336(4) . ?
C60 C61 1.484(4) . ?
C61 C62 1.394(4) . ?
C61 C66 1.396(4) . ?
C62 F62 1.344(3) . ?
C62 C63 1.373(4) . ?
C63 C64 1.379(4) . ?
C63 H63A 0.9500 . ?
C64 F64 1.355(3) . ?
C64 C65 1.374(4) . ?
C65 C66 1.375(4) . ?
C65 H65A 0.9500 . ?
C66 F66 1.352(3) . ?

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
N11 S11 S12 94.42(10) . . ?
N11 S11 S21 89.78(10) . . ?
S12 S11 S21 92.35(4) . . ?
N11 S11 N52 164.95(11) . . ?
S12 S11 N52 78.24(6) . . ?
S21 S11 N52 103.52(5) . . ?
N11 S11 S52 151.11(10) . . ?
S12 S11 S52 105.25(4) . . ?
S21 S11 S52 109.95(3) . . ?
N52 S11 S52 28.17(5) . . ?
N11 S11 S52 88.57(10) . 3_666 ?
S12 S11 S52 174.46(5) . 3_666 ?
S21 S11 S52 82.99(3) . 3_666 ?
N52 S11 S52 99.89(5) . 3_666 ?
S52 S11 S52 73.76(3) . 3_666 ?
N11 S11 S51 55.18(10) . 3_666 ?
S12 S11 S51 148.96(4) . 3_666 ?
S21 S11 S51 82.40(3) . 3_666 ?
N52 S11 S51 132.77(5) . 3_666 ?
S52 S11 S51 105.30(3) . 3_666 ?
S52 S11 S51 33.45(2) 3_666 3_666 ?
N11 S11 S21 103.62(10) . 1_655 ?
S12 S11 S21 76.80(4) . 1_655 ?
S21 S11 S21 163.23(4) . 1_655 ?
N52 S11 S21 62.08(5) . 1_655 ?
S52 S11 S21 61.97(2) . 1_655 ?
S52 S11 S21 107.05(3) 3_666 1_655 ?
S51 S11 S21 113.46(3) 3_666 1_655 ?
N12 S12 S11 94.39(10) . . ?
N12 S12 S22 89.59(10) . . ?
S11 S12 S22 87.70(4) . . ?
N12 S12 F66 141.80(11) . . ?
S11 S12 F66 96.12(5) . . ?
S22 S12 F66 54.38(4) . . ?
N12 S12 F56 142.86(10) . . ?
S11 S12 F56 112.11(5) . . ?
S22 S12 F56 115.99(4) . . ?
F66 S12 F56 63.09(4) . . ?
N12 S12 N52 156.27(12) . . ?
S11 S12 N52 66.73(5) . . ?
S22 S12 N52 103.24(5) . . ?
F66 S12 N52 58.37(5) . . ?
F56 S12 N52 46.79(5) . . ?
N12 S12 S22 98.21(10) . 1_655 ?
S11 S12 S22 103.16(4) . 1_655 ?
S22 S12 S22 166.02(4) . 1_655 ?
F66 S12 S22 114.81(4) . 1_655 ?
F56 S12 S22 51.87(3) . 1_655 ?
N52 S12 S22 73.77(4) . 1_655 ?
C10 N11 S11 114.1(2) . . ?
C10 N12 S12 114.5(2) . . ?
N11 C10 N12 122.6(3) . . ?
N11 C10 C11 119.0(3) . . ?
N12 C10 C11 118.5(3) . . ?
C12 C11 C16 114.3(3) . . ?
C12 C11 C10 123.1(3) . . ?
C16 C11 C10 122.6(3) . . ?
F12 C12 C13 116.2(3) . . ?
F12 C12 C11 119.0(3) . . ?
C13 C12 C11 124.8(3) . . ?
C12 F12 S61 158.08(18) . 3_666 ?
C12 F12 S51 125.57(16) . 3_666 ?
S61 F12 S51 58.67(4) 3_666 3_666 ?
C14 C13 C12 116.3(3) . . ?
C14 C13 H13A 121.9 . . ?
C12 C13 H13A 121.9 . . ?
F14 C14 C13 118.4(3) . . ?
F14 C14 C15 118.2(3) . . ?
C13 C14 C15 123.4(3) . . ?
C14 F14 S42 134.88(18) . 4_566 ?
C14 F14 S41 123.69(17) . 2_656 ?
S42 F14 S41 98.82(5) 4_566 2_656 ?
C16 C15 C14 117.2(3) . . ?
C16 C15 H15A 121.4 . . ?
C14 C15 H15A 121.4 . . ?
F16 C16 C15 116.3(3) . . ?
F16 C16 C11 119.7(3) . . ?
C15 C16 C11 124.0(3) . . ?
N21 S21 S22 94.05(11) . . ?
N21 S21 N62 167.46(12) . . ?
S22 S21 N62 94.46(6) . . ?
N21 S21 S11 95.20(10) . . ?
S22 S21 S11 86.06(4) . . ?
N62 S21 S11 76.23(5) . . ?
N21 S21 S62 141.53(12) . . ?
S22 S21 S62 119.09(4) . . ?
N62 S21 S62 26.80(5) . . ?
S11 S21 S62 70.18(3) . . ?
N21 S21 S62 72.76(10) . 3_566 ?
S22 S21 S62 161.63(4) . 3_566 ?
N62 S21 S62 100.78(5) . 3_566 ?
S11 S21 S62 107.41(3) . 3_566 ?
S62 S21 S62 78.02(3) . 3_566 ?
N21 S21 S61 44.78(10) . 3_566 ?
S22 S21 S61 136.76(4) . 3_566 ?
N62 S21 S61 128.48(6) . 3_566 ?
S11 S21 S61 106.82(3) . 3_566 ?
S62 S21 S61 104.02(3) . 3_566 ?
S62 S21 S61 28.029(18) 3_566 3_566 ?
N22 S22 S21 94.36(11) . . ?
N22 S22 F66 157.58(11) . . ?
S21 S22 F66 96.97(5) . . ?
N22 S22 S12 95.52(10) . . ?
S21 S22 S12 93.78(4) . . ?
F66 S22 S12 64.53(4) . . ?
N22 S22 N62 146.00(11) . . ?
S21 S22 N62 53.03(5) . . ?
F66 S22 N62 44.73(5) . . ?
S12 S22 N62 79.38(4) . . ?
C20 N21 S21 114.8(2) . . ?
C20 N22 S22 114.4(2) . . ?
N21 C20 N22 122.4(3) . . ?
N21 C20 C21 118.8(3) . . ?
N22 C20 C21 118.8(3) . . ?
C22 C21 C26 114.5(3) . . ?
C22 C21 C20 123.1(3) . . ?
C26 C21 C20 122.4(3) . . ?
F22 C22 C23 116.3(3) . . ?
F22 C22 C21 119.1(3) . . ?
C23 C22 C21 124.6(3) . . ?
C22 F22 S61 110.59(15) . 3_566 ?
C22 F22 S51 166.86(17) . 3_666 ?
S61 F22 S51 76.56(4) 3_566 3_666 ?
C24 C23 C22 116.1(3) . . ?
C24 C23 H23A 121.9 . . ?
C22 C23 H23A 121.9 . . ?
F24 C24 C23 118.3(3) . . ?
F24 C24 C25 117.8(3) . . ?
C23 C24 C25 123.9(3) . . ?
C24 F24 S31 128.24(18) . 2_556 ?
C24 F24 S32 147.41(19) . 4_566 ?
S31 F24 S32 73.38(4) 2_556 4_566 ?
C26 C25 C24 116.8(3) . . ?
C26 C25 H25A 121.6 . . ?
C24 C25 H25A 121.6 . . ?
F26 C26 C25 116.6(3) . . ?
F26 C26 C21 119.4(3) . . ?
C25 C26 C21 124.0(3) . . ?
N31 S31 S32 94.74(10) . . ?
N31 S31 S41 94.20(9) . . ?
S32 S31 S41 91.68(4) . . ?
N31 S31 S31 158.18(10) . 3_556 ?
S32 S31 S31 83.79(4) . 3_556 ?
S41 S31 S31 64.16(3) . 3_556 ?
N31 S31 S41 144.15(9) . 3_556 ?
S32 S31 S41 82.54(4) . 3_556 ?
S41 S31 S41 121.55(3) . 3_556 ?
S31 S31 S41 57.40(3) 3_556 3_556 ?
N31 S31 S32 141.16(10) . 3_556 ?
S32 S31 S32 117.88(3) . 3_556 ?
S41 S31 S32 66.16(2) . 3_556 ?
S31 S31 S32 34.09(2) 3_556 3_556 ?
S41 S31 S32 66.06(2) 3_556 3_556 ?
N31 S31 S42 136.41(10) . 3_556 ?
S32 S31 S42 114.85(4) . 3_556 ?
S41 S31 S42 114.93(3) . 3_556 ?
S31 S31 S42 61.67(3) 3_556 3_556 ?
S41 S31 S42 32.448(19) 3_556 3_556 ?
S32 S31 S42 48.79(2) 3_556 3_556 ?
N31 S31 S41 83.50(9) . 1_455 ?
S32 S31 S41 73.01(3) . 1_455 ?
S41 S31 S41 164.21(4) . 1_455 ?
S31 S31 S41 116.48(4) 3_556 1_455 ?
S41 S31 S41 61.41(2) 3_556 1_455 ?
S32 S31 S41 124.14(3) 3_556 1_455 ?
S42 S31 S41 76.16(2) 3_556 1_455 ?
N32 S32 S31 94.37(10) . . ?
N32 S32 S42 94.00(10) . . ?
S31 S32 S42 88.07(4) . . ?
N32 S32 F64 90.71(10) . . ?
S31 S32 F64 142.88(5) . . ?
S42 S32 F64 54.87(4) . . ?
N32 S32 S41 137.79(10) . 3_556 ?
S31 S32 S41 64.61(3) . 3_556 ?
S42 S32 S41 119.65(3) . 3_556 ?
F64 S32 S41 128.63(4) . 3_556 ?
N32 S32 S42 76.74(9) . 1_455 ?
S31 S32 S42 106.29(4) . 1_455 ?
S42 S32 S42 163.29(4) . 1_455 ?
F64 S32 S42 110.66(4) . 1_455 ?
S41 S32 S42 75.23(2) 3_556 1_455 ?
C30 N31 S31 113.8(2) . . ?
C30 N32 S32 114.6(2) . . ?
N31 C30 N32 122.4(3) . . ?
N31 C30 C31 119.1(3) . . ?
N32 C30 C31 118.4(3) . . ?
C32 C31 C36 114.1(3) . . ?
C32 C31 C30 122.9(3) . . ?
C36 C31 C30 123.0(3) . . ?
F32 C32 C33 116.4(3) . . ?
F32 C32 C31 118.8(3) . . ?
C33 C32 C31 124.8(3) . . ?
C32 C33 C34 116.4(3) . . ?
C32 C33 H33A 121.8 . . ?
C34 C33 H33A 121.8 . . ?
F34 C34 C35 118.1(3) . . ?
F34 C34 C33 118.2(3) . . ?
C35 C34 C33 123.6(3) . . ?
C34 C35 C36 116.8(3) . . ?
C34 C35 H35A 121.6 . . ?
C36 C35 H35A 121.6 . . ?
F36 C36 C35 116.5(3) . . ?
F36 C36 C31 119.2(3) . . ?
C35 C36 C31 124.2(3) . . ?
N41 S41 S42 94.61(10) . . ?
N41 S41 S31 90.76(9) . . ?
S42 S41 S31 84.83(4) . . ?
N41 S41 S41 142.95(10) . 3_656 ?
S42 S41 S41 105.85(4) . 3_656 ?
S31 S41 S41 121.08(4) . 3_656 ?
N42 S42 S41 94.42(10) . . ?
N42 S42 F64 92.19(10) . . ?
S41 S42 F64 162.13(6) . . ?
N42 S42 S32 90.85(10) . . ?
S41 S42 S32 95.21(4) . . ?
F64 S42 S32 68.07(4) . . ?
N42 S42 F54 99.93(10) . . ?
S41 S42 F54 120.39(5) . . ?
F64 S42 F54 74.55(5) . . ?
S32 S42 F54 141.43(4) . . ?
C40 N41 S41 114.2(2) . . ?
C40 N42 S42 114.5(2) . . ?
N42 C40 N41 122.2(3) . . ?
N42 C40 C41 118.6(3) . . ?
N41 C40 C41 119.2(3) . . ?
C46 C41 C42 114.6(3) . . ?
C46 C41 C40 122.9(3) . . ?
C42 C41 C40 122.5(3) . . ?
F42 C42 C43 116.5(3) . . ?
F42 C42 C41 119.1(3) . . ?
C43 C42 C41 124.3(3) . . ?
C44 C43 C42 116.6(3) . . ?
C44 C43 H43A 121.7 . . ?
C42 C43 H43A 121.7 . . ?
F44 C44 C43 118.4(3) . . ?
F44 C44 C45 118.0(3) . . ?
C43 C44 C45 123.5(3) . . ?
C44 C45 C46 117.1(3) . . ?
C44 C45 H45A 121.4 . . ?
C46 C45 H45A 121.4 . . ?
F46 C46 C45 117.3(3) . . ?
F46 C46 C41 119.0(3) . . ?
C45 C46 C41 123.7(3) . . ?
N51 S51 S52 94.01(10) . . ?
N51 S51 N11 159.89(12) . 3_666 ?
S52 S51 N11 94.34(6) . 3_666 ?
N51 S51 S61 92.83(10) . . ?
S52 S51 S61 88.55(4) . . ?
N11 S51 S61 69.15(5) 3_666 . ?
N51 S51 S61 94.53(10) . 1_655 ?
S52 S51 S61 102.14(4) . 1_655 ?
N11 S51 S61 101.53(5) 3_666 1_655 ?
S61 S51 S61 166.54(4) . 1_655 ?
N52 S52 S51 94.57(10) . . ?
N52 S52 S62 90.19(9) . . ?
S51 S52 S62 91.07(4) . . ?
N52 S52 S11 74.35(10) . . ?
S51 S52 S11 160.16(4) . . ?
S62 S52 S11 72.89(3) . . ?
N52 S52 N11 141.60(10) . 3_666 ?
S51 S52 N11 52.91(5) . 3_666 ?
S62 S52 N11 72.84(4) . 3_666 ?
S11 S52 N11 128.86(5) . 3_666 ?
N52 S52 S62 101.76(10) . 1_655 ?
S51 S52 S62 77.29(4) . 1_655 ?
S62 S52 S62 163.83(4) . 1_655 ?
S11 S52 S62 120.62(3) . 1_655 ?
N11 S52 S62 91.10(4) 3_666 1_655 ?
C50 N51 S51 115.0(2) . . ?
C50 N52 S52 113.5(2) . . ?
C50 N52 S11 163.0(2) . . ?
S52 N52 S11 77.48(10) . . ?
C50 N52 S12 135.3(2) . . ?
S52 N52 S12 111.05(12) . . ?
S11 N52 S12 35.03(3) . . ?
N52 C50 N51 122.7(3) . . ?
N52 C50 C51 120.3(3) . . ?
N51 C50 C51 117.0(3) . . ?
C56 C51 C52 114.6(3) . . ?
C56 C51 C50 123.3(3) . . ?
C52 C51 C50 122.1(3) . . ?
F52 C52 C53 116.8(3) . . ?
F52 C52 C51 119.1(3) . . ?
C53 C52 C51 124.1(3) . . ?
C52 C53 C54 116.6(3) . . ?
C52 C53 H53A 121.7 . . ?
C54 C53 H53A 121.7 . . ?
F54 C54 C55 118.5(3) . . ?
F54 C54 C53 117.9(3) . . ?
C55 C54 C53 123.6(3) . . ?
C54 F54 S32 124.97(16) . 1_655 ?
C54 F54 S42 117.19(16) . . ?
S32 F54 S42 76.39(4) 1_655 . ?
C56 C55 C54 116.7(3) . . ?
C56 C55 H55A 121.6 . . ?
C54 C55 H55A 121.6 . . ?
F56 C56 C55 117.1(3) . . ?
F56 C56 C51 118.6(3) . . ?
C55 C56 C51 124.3(3) . . ?
C56 F56 S22 157.03(16) . 1_655 ?
C56 F56 S12 126.75(16) . . ?
S22 F56 S12 76.05(4) 1_655 . ?
N61 S61 S62 94.47(10) . . ?
N61 S61 S51 93.95(9) . . ?
S62 S61 S51 94.76(4) . . ?
N61 S61 N21 144.56(10) . 3_566 ?
S62 S61 N21 76.88(5) . 3_566 ?
S51 S61 N21 120.73(5) . 3_566 ?
N61 S61 N11 148.51(10) . 3_666 ?
S62 S61 N11 95.01(5) . 3_666 ?
S51 S61 N11 55.37(5) . 3_666 ?
N21 S61 N11 66.93(6) 3_566 3_666 ?
N62 S62 S61 94.71(10) . . ?
N62 S62 S52 93.80(10) . . ?
S61 S62 S52 85.56(4) . . ?
N62 S62 S21 59.55(9) . . ?
S61 S62 S21 152.53(4) . . ?
S52 S62 S21 104.27(3) . . ?
N62 S62 N21 141.88(11) . 3_566 ?
S61 S62 N21 68.96(5) . 3_566 ?
S52 S62 N21 117.76(5) . 3_566 ?
S21 S62 N21 124.53(5) . 3_566 ?
C60 N61 S61 114.1(2) . . ?
C60 N62 S62 113.8(2) . . ?
C60 N62 S21 150.9(2) . . ?
S62 N62 S21 93.65(11) . . ?
C60 N62 S22 122.62(19) . . ?
S62 N62 S22 123.45(12) . . ?
S21 N62 S22 32.52(3) . . ?
N62 C60 N61 122.9(3) . . ?
N62 C60 C61 119.6(3) . . ?
N61 C60 C61 117.5(3) . . ?
C62 C61 C66 114.4(3) . . ?
C62 C61 C60 122.6(3) . . ?
C66 C61 C60 123.0(3) . . ?
F62 C62 C63 117.1(3) . . ?
F62 C62 C61 118.5(3) . . ?
C63 C62 C61 124.3(3) . . ?
C62 C63 C64 116.5(3) . . ?
C62 C63 H63A 121.7 . . ?
C64 C63 H63A 121.7 . . ?
F64 C64 C65 118.9(3) . . ?
F64 C64 C63 117.2(3) . . ?
C65 C64 C63 123.8(3) . . ?
C64 F64 S42 122.28(16) . . ?
C64 F64 S32 137.93(17) . . ?
S42 F64 S32 57.05(4) . . ?
C64 C65 C66 116.1(3) . . ?
C64 C65 H65A 122.0 . . ?
C66 C65 H65A 122.0 . . ?
F66 C66 C65 116.6(3) . . ?
F66 C66 C61 118.6(3) . . ?
C65 C66 C61 124.8(3) . . ?
C66 F66 S22 122.88(15) . . ?
C66 F66 S12 174.27(17) . . ?
S22 F66 S12 61.09(4) . . ?

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
N11 S11 S12 N12 -1.61(14) . . . . ?
S21 S11 S12 N12 -91.56(10) . . . . ?
N52 S11 S12 N12 165.11(11) . . . . ?
S52 S11 S12 N12 157.03(10) . . . . ?
S52 S11 S12 N12 -124.1(5) 3_666 . . . ?
S51 S11 S12 N12 -12.43(13) 3_666 . . . ?
S21 S11 S12 N12 101.37(10) 1_655 . . . ?
N11 S11 S12 S22 87.81(10) . . . . ?
S21 S11 S12 S22 -2.15(3) . . . . ?
N52 S11 S12 S22 -105.47(5) . . . . ?
S52 S11 S12 S22 -113.56(3) . . . . ?
S52 S11 S12 S22 -34.7(5) 3_666 . . . ?
S51 S11 S12 S22 76.99(8) 3_666 . . . ?
S21 S11 S12 S22 -169.22(3) 1_655 . . . ?
N11 S11 S12 F66 141.61(10) . . . . ?
S21 S11 S12 F66 51.65(4) . . . . ?
N52 S11 S12 F66 -51.67(6) . . . . ?
S52 S11 S12 F66 -59.76(5) . . . . ?
S52 S11 S12 F66 19.1(5) 3_666 . . . ?
S51 S11 S12 F66 130.79(8) 3_666 . . . ?
S21 S11 S12 F66 -115.42(4) 1_655 . . . ?
N11 S11 S12 F56 -154.99(10) . . . . ?
S21 S11 S12 F56 115.05(5) . . . . ?
N52 S11 S12 F56 11.73(6) . . . . ?
S52 S11 S12 F56 3.64(6) . . . . ?
S52 S11 S12 F56 82.5(5) 3_666 . . . ?
S51 S11 S12 F56 -165.81(7) 3_666 . . . ?
S21 S11 S12 F56 -52.02(4) 1_655 . . . ?
N11 S11 S12 N52 -166.72(11) . . . . ?
S21 S11 S12 N52 103.32(5) . . . . ?
S52 S11 S12 N52 -8.09(5) . . . . ?
S52 S11 S12 N52 70.8(5) 3_666 . . . ?
S51 S11 S12 N52 -177.54(9) 3_666 . . . ?
S21 S11 S12 N52 -63.74(5) 1_655 . . . ?
N11 S11 S12 S22 -101.11(10) . . . 1_655 ?
S21 S11 S12 S22 168.94(3) . . . 1_655 ?
N52 S11 S12 S22 65.61(5) . . . 1_655 ?
S52 S11 S12 S22 57.53(4) . . . 1_655 ?
S52 S11 S12 S22 136.4(5) 3_666 . . 1_655 ?
S51 S11 S12 S22 -111.92(8) 3_666 . . 1_655 ?
S21 S11 S12 S22 1.87(2) 1_655 . . 1_655 ?
S12 S11 N11 C10 1.1(2) . . . . ?
S21 S11 N11 C10 93.4(2) . . . . ?
N52 S11 N11 C10 -58.9(5) . . . . ?
S52 S11 N11 C10 -132.3(2) . . . . ?
S52 S11 N11 C10 176.4(2) 3_666 . . . ?
S51 S11 N11 C10 174.3(3) 3_666 . . . ?
S21 S11 N11 C10 -76.4(2) 1_655 . . . ?
S11 S12 N12 C10 1.9(2) . . . . ?
S22 S12 N12 C10 -85.7(2) . . . . ?
F66 S12 N12 C10 -103.7(2) . . . . ?
F56 S12 N12 C10 138.52(19) . . . . ?
N52 S12 N12 C10 37.9(4) . . . . ?
S22 S12 N12 C10 105.9(2) 1_655 . . . ?
S11 N11 C10 N12 0.1(4) . . . . ?
S11 N11 C10 C11 179.4(2) . . . . ?
S12 N12 C10 N11 -1.7(4) . . . . ?
S12 N12 C10 C11 179.0(2) . . . . ?
N11 C10 C11 C12 -28.6(4) . . . . ?
N12 C10 C11 C12 150.7(3) . . . . ?
N11 C10 C11 C16 150.1(3) . . . . ?
N12 C10 C11 C16 -30.6(4) . . . . ?
C16 C11 C12 F12 179.0(2) . . . . ?
C10 C11 C12 F12 -2.3(4) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C10 C11 C12 C13 179.3(3) . . . . ?
C13 C12 F12 S61 148.9(3) . . . 3_666 ?
C11 C12 F12 S61 -29.6(6) . . . 3_666 ?
C13 C12 F12 S51 -117.4(2) . . . 3_666 ?
C11 C12 F12 S51 64.1(3) . . . 3_666 ?
F12 C12 C13 C14 -179.3(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 F14 -179.9(2) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 F14 S42 179.80(18) . . . 4_566 ?
C15 C14 F14 S42 -0.7(4) . . . 4_566 ?
C13 C14 F14 S41 -22.7(3) . . . 2_656 ?
C15 C14 F14 S41 156.8(2) . . . 2_656 ?
F14 C14 C15 C16 -179.8(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 F16 -179.5(3) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C12 C11 C16 F16 179.4(2) . . . . ?
C10 C11 C16 F16 0.6(4) . . . . ?
C12 C11 C16 C15 -0.2(4) . . . . ?
C10 C11 C16 C15 -178.9(3) . . . . ?
N11 S11 S21 N21 2.53(14) . . . . ?
S12 S11 S21 N21 96.94(11) . . . . ?
N52 S11 S21 N21 175.40(12) . . . . ?
S52 S11 S21 N21 -155.91(11) . . . . ?
S52 S11 S21 N21 -86.06(11) 3_666 . . . ?
S51 S11 S21 N21 -52.34(11) 3_666 . . . ?
S21 S11 S21 N21 145.97(15) 1_655 . . . ?
N11 S11 S21 S22 -91.19(10) . . . . ?
S12 S11 S21 S22 3.22(4) . . . . ?
N52 S11 S21 S22 81.69(6) . . . . ?
S52 S11 S21 S22 110.37(4) . . . . ?
S52 S11 S21 S22 -179.78(4) 3_666 . . . ?
S51 S11 S21 S22 -146.05(4) 3_666 . . . ?
S21 S11 S21 S22 52.25(14) 1_655 . . . ?
N11 S11 S21 N62 173.24(11) . . . . ?
S12 S11 S21 N62 -92.35(6) . . . . ?
N52 S11 S21 N62 -13.88(7) . . . . ?
S52 S11 S21 N62 14.80(6) . . . . ?
S52 S11 S21 N62 84.65(5) 3_666 . . . ?
S51 S11 S21 N62 118.38(5) 3_666 . . . ?
S21 S11 S21 N62 -43.32(15) 1_655 . . . ?
N11 S11 S21 S62 145.93(10) . . . . ?
S12 S11 S21 S62 -119.66(4) . . . . ?
N52 S11 S21 S62 -41.19(5) . . . . ?
S52 S11 S21 S62 -12.51(3) . . . . ?
S52 S11 S21 S62 57.34(2) 3_666 . . . ?
S51 S11 S21 S62 91.07(3) 3_666 . . . ?
S21 S11 S21 S62 -70.63(13) 1_655 . . . ?
N11 S11 S21 S62 76.07(10) . . . 3_566 ?
S12 S11 S21 S62 170.48(4) . . . 3_566 ?
N52 S11 S21 S62 -111.06(5) . . . 3_566 ?
S52 S11 S21 S62 -82.37(4) . . . 3_566 ?
S52 S11 S21 S62 -12.52(3) 3_666 . . 3_566 ?
S51 S11 S21 S62 21.20(3) 3_666 . . 3_566 ?
S21 S11 S21 S62 -140.49(12) 1_655 . . 3_566 ?
N11 S11 S21 S61 46.72(10) . . . 3_566 ?
S12 S11 S21 S61 141.13(4) . . . 3_566 ?
N52 S11 S21 S61 -140.41(5) . . . 3_566 ?
S52 S11 S21 S61 -111.72(3) . . . 3_566 ?
S52 S11 S21 S61 -41.87(3) 3_666 . . 3_566 ?
S51 S11 S21 S61 -8.15(3) 3_666 . . 3_566 ?
S21 S11 S21 S61 -169.84(12) 1_655 . . 3_566 ?
N21 S21 S22 N22 -1.26(14) . . . . ?
N62 S21 S22 N22 169.53(11) . . . . ?
S11 S21 S22 N22 93.69(10) . . . . ?
S62 S21 S22 N22 158.40(10) . . . . ?
S62 S21 S22 N22 -44.40(17) 3_566 . . . ?
S61 S21 S22 N22 -16.80(11) 3_566 . . . ?
N21 S21 S22 F66 -161.88(10) . . . . ?
N62 S21 S22 F66 8.91(6) . . . . ?
S11 S21 S22 F66 -66.93(4) . . . . ?
S62 S21 S22 F66 -2.22(6) . . . . ?
S62 S21 S22 F66 154.98(13) 3_566 . . . ?
S61 S21 S22 F66 -177.42(5) 3_566 . . . ?
N21 S21 S22 S12 -97.09(10) . . . . ?
N62 S21 S22 S12 73.69(5) . . . . ?
S11 S21 S22 S12 -2.15(3) . . . . ?
S62 S21 S22 S12 62.56(4) . . . . ?
S62 S21 S22 S12 -140.23(13) 3_566 . . . ?
S61 S21 S22 S12 -112.64(5) 3_566 . . . ?
N21 S21 S22 N62 -170.78(11) . . . . ?
S11 S21 S22 N62 -75.83(5) . . . . ?
S62 S21 S22 N62 -11.13(5) . . . . ?
S62 S21 S22 N62 146.08(15) 3_566 . . . ?
S61 S21 S22 N62 173.68(8) 3_566 . . . ?
N12 S12 S22 N22 2.93(14) . . . . ?
S11 S12 S22 N22 -91.47(11) . . . . ?
F66 S12 S22 N22 169.31(12) . . . . ?
F56 S12 S22 N22 154.99(11) . . . . ?
N52 S12 S22 N22 -156.91(11) . . . . ?
S22 S12 S22 N22 127.17(18) 1_655 . . . ?
N12 S12 S22 S21 97.69(10) . . . . ?
S11 S12 S22 S21 3.28(4) . . . . ?
F66 S12 S22 S21 -95.93(5) . . . . ?
F56 S12 S22 S21 -110.26(5) . . . . ?
N52 S12 S22 S21 -62.16(6) . . . . ?
S22 S12 S22 S21 -138.08(15) 1_655 . . . ?
N12 S12 S22 F66 -166.38(11) . . . . ?
S11 S12 S22 F66 99.21(5) . . . . ?
F56 S12 S22 F66 -14.33(6) . . . . ?
N52 S12 S22 F66 33.77(6) . . . . ?
S22 S12 S22 F66 -42.15(17) 1_655 . . . ?
N12 S12 S22 N62 148.96(11) . . . . ?
S11 S12 S22 N62 54.55(5) . . . . ?
F66 S12 S22 N62 -44.66(6) . . . . ?
F56 S12 S22 N62 -58.99(6) . . . . ?
N52 S12 S22 N62 -10.89(6) . . . . ?
S22 S12 S22 N62 -86.81(17) 1_655 . . . ?
S22 S21 N21 C20 1.5(2) . . . . ?
N62 S21 N21 C20 -131.2(5) . . . . ?
S11 S21 N21 C20 -84.9(2) . . . . ?
S62 S21 N21 C20 -149.30(18) . . . . ?
S62 S21 N21 C20 168.4(2) 3_566 . . . ?
S61 S21 N21 C20 166.4(3) 3_566 . . . ?
S21 S22 N22 C20 0.9(2) . . . . ?
F66 S22 N22 C20 121.1(3) . . . . ?
S12 S22 N22 C20 95.1(2) . . . . ?
N62 S22 N22 C20 15.9(3) . . . . ?
S21 N21 C20 N22 -1.2(4) . . . . ?
S21 N21 C20 C21 178.9(2) . . . . ?
S22 N22 C20 N21 0.0(4) . . . . ?
S22 N22 C20 C21 179.8(2) . . . . ?
N21 C20 C21 C22 -31.9(4) . . . . ?
N22 C20 C21 C22 148.2(3) . . . . ?
N21 C20 C21 C26 149.7(3) . . . . ?
N22 C20 C21 C26 -30.1(4) . . . . ?
C26 C21 C22 F22 176.7(2) . . . . ?
C20 C21 C22 F22 -1.8(4) . . . . ?
C26 C21 C22 C23 -1.1(4) . . . . ?
C20 C21 C22 C23 -179.6(3) . . . . ?
C23 C22 F22 S61 -99.7(2) . . . 3_566 ?
C21 C22 F22 S61 82.3(3) . . . 3_566 ?
C23 C22 F22 S51 139.2(6) . . . 3_666 ?
C21 C22 F22 S51 -38.8(9) . . . 3_666 ?
F22 C22 C23 C24 -177.4(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 F24 -179.2(2) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 F24 S31 -31.1(4) . . . 2_556 ?
C25 C24 F24 S31 149.2(2) . . . 2_556 ?
C23 C24 F24 S32 -154.9(2) . . . 4_566 ?
C25 C24 F24 S32 25.4(5) . . . 4_566 ?
F24 C24 C25 C26 178.9(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 F26 -179.2(3) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
C22 C21 C26 F26 180.0(2) . . . . ?
C20 C21 C26 F26 -1.5(4) . . . . ?
C22 C21 C26 C25 0.8(4) . . . . ?
C20 C21 C26 C25 179.3(3) . . . . ?
N31 S31 S32 N32 -2.23(13) . . . . ?
S41 S31 S32 N32 -96.58(10) . . . . ?
S31 S31 S32 N32 -160.36(10) 3_556 . . . ?
S41 S31 S32 N32 141.81(10) 3_556 . . . ?
S32 S31 S32 N32 -160.36(10) 3_556 . . . ?
S42 S31 S32 N32 144.84(10) 3_556 . . . ?
S41 S31 S32 N32 79.49(10) 1_455 . . . ?
N31 S31 S32 S42 91.64(9) . . . . ?
S41 S31 S32 S42 -2.71(3) . . . . ?
S31 S31 S32 S42 -66.49(3) 3_556 . . . ?
S41 S31 S32 S42 -124.32(3) 3_556 . . . ?
S32 S31 S32 S42 -66.49(3) 3_556 . . . ?
S42 S31 S32 S42 -121.29(3) 3_556 . . . ?
S41 S31 S32 S42 173.36(3) 1_455 . . . ?
N31 S31 S32 F64 94.75(12) . . . . ?
S41 S31 S32 F64 0.40(9) . . . . ?
S31 S31 S32 F64 -63.38(9) 3_556 . . . ?
S41 S31 S32 F64 -121.21(8) 3_556 . . . ?
S32 S31 S32 F64 -63.38(9) 3_556 . . . ?
S42 S31 S32 F64 -118.18(8) 3_556 . . . ?
S41 S31 S32 F64 176.47(8) 1_455 . . . ?
N31 S31 S32 S41 -144.04(9) . . . 3_556 ?
S41 S31 S32 S41 121.61(3) . . . 3_556 ?
S31 S31 S32 S41 57.83(3) 3_556 . . 3_556 ?
S32 S31 S32 S41 57.83(3) 3_556 . . 3_556 ?
S42 S31 S32 S41 3.03(3) 3_556 . . 3_556 ?
S41 S31 S32 S41 -62.32(2) 1_455 . . 3_556 ?
N31 S31 S32 S42 -79.68(9) . . . 1_455 ?
S41 S31 S32 S42 -174.03(3) . . . 1_455 ?
S31 S31 S32 S42 122.19(3) 3_556 . . 1_455 ?
S41 S31 S32 S42 64.36(3) 3_556 . . 1_455 ?
S32 S31 S32 S42 122.19(3) 3_556 . . 1_455 ?
S42 S31 S32 S42 67.39(4) 3_556 . . 1_455 ?
S41 S31 S32 S42 2.04(2) 1_455 . . 1_455 ?
S32 S31 N31 C30 2.6(2) . . . . ?
S41 S31 N31 C30 94.6(2) . . . . ?
S31 S31 N31 C30 87.7(3) 3_556 . . . ?
S41 S31 N31 C30 -81.2(3) 3_556 . . . ?
S32 S31 N31 C30 150.89(16) 3_556 . . . ?
S42 S31 N31 C30 -131.76(18) 3_556 . . . ?
S41 S31 N31 C30 -69.7(2) 1_455 . . . ?
S31 S32 N32 C30 1.6(2) . . . . ?
S42 S32 N32 C30 -86.8(2) . . . . ?
F64 S32 N32 C30 -141.6(2) . . . . ?
S41 S32 N32 C30 57.8(3) 3_556 . . . ?
S42 S32 N32 C30 107.3(2) 1_455 . . . ?
S31 N31 C30 N32 -2.1(4) . . . . ?
S31 N31 C30 C31 177.1(2) . . . . ?
S32 N32 C30 N31 -0.1(4) . . . . ?
S32 N32 C30 C31 -179.3(2) . . . . ?
N31 C30 C31 C32 -28.6(4) . . . . ?
N32 C30 C31 C32 150.7(3) . . . . ?
N31 C30 C31 C36 152.4(3) . . . . ?
N32 C30 C31 C36 -28.4(4) . . . . ?
C36 C31 C32 F32 179.4(2) . . . . ?
C30 C31 C32 F32 0.2(4) . . . . ?
C36 C31 C32 C33 1.2(4) . . . . ?
C30 C31 C32 C33 -177.9(3) . . . . ?
F32 C32 C33 C34 -178.5(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 F34 178.7(2) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
F34 C34 C35 C36 -178.8(2) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C34 C35 C36 F36 -178.0(2) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C32 C31 C36 F36 177.1(2) . . . . ?
C30 C31 C36 F36 -3.7(4) . . . . ?
C32 C31 C36 C35 -1.2(4) . . . . ?
C30 C31 C36 C35 177.9(3) . . . . ?
N31 S31 S41 N41 3.76(13) . . . . ?
S32 S31 S41 N41 98.64(10) . . . . ?
S31 S31 S41 N41 -179.09(10) 3_556 . . . ?
S41 S31 S41 N41 -179.09(10) 3_556 . . . ?
S32 S31 S41 N41 -141.46(10) 3_556 . . . ?
S42 S31 S41 N41 -142.85(10) 3_556 . . . ?
S41 S31 S41 N41 84.71(16) 1_455 . . . ?
N31 S31 S41 S42 -90.80(10) . . . . ?
S32 S31 S41 S42 4.08(4) . . . . ?
S31 S31 S41 S42 86.35(4) 3_556 . . . ?
S41 S31 S41 S42 86.35(4) 3_556 . . . ?
S32 S31 S41 S42 123.98(4) 3_556 . . . ?
S42 S31 S41 S42 122.59(3) 3_556 . . . ?
S41 S31 S41 S42 -9.85(14) 1_455 . . . ?
N31 S31 S41 S41 163.79(10) . . . 3_656 ?
S32 S31 S41 S41 -101.33(5) . . . 3_656 ?
S31 S31 S41 S41 -19.06(4) 3_556 . . 3_656 ?
S41 S31 S41 S41 -19.06(4) 3_556 . . 3_656 ?
S32 S31 S41 S41 18.57(4) 3_556 . . 3_656 ?
S42 S31 S41 S41 17.18(5) 3_556 . . 3_656 ?
S41 S31 S41 S41 -115.26(12) 1_455 . . 3_656 ?
N41 S41 S42 N42 -1.82(13) . . . . ?
S31 S41 S42 N42 88.53(10) . . . . ?
S41 S41 S42 N42 -150.60(10) 3_656 . . . ?
N41 S41 S42 F64 -113.2(2) . . . . ?
S31 S41 S42 F64 -22.87(18) . . . . ?
S41 S41 S42 F64 98.01(18) 3_656 . . . ?
N41 S41 S42 S32 -93.07(10) . . . . ?
S31 S41 S42 S32 -2.73(3) . . . . ?
S41 S41 S42 S32 118.14(4) 3_656 . . . ?
N41 S41 S42 F54 102.42(11) . . . . ?
S31 S41 S42 F54 -167.24(5) . . . . ?
S41 S41 S42 F54 -46.36(7) 3_656 . . . ?
N32 S32 S42 N42 3.97(13) . . . . ?
S31 S32 S42 N42 -90.28(10) . . . . ?
F64 S32 S42 N42 92.02(10) . . . . ?
S41 S32 S42 N42 -149.43(10) 3_556 . . . ?
S42 S32 S42 N42 59.48(16) 1_455 . . . ?
N32 S32 S42 S41 98.49(10) . . . . ?
S31 S32 S42 S41 4.24(4) . . . . ?
F64 S32 S42 S41 -173.46(6) . . . . ?
S41 S32 S42 S41 -54.91(5) 3_556 . . . ?
S42 S32 S42 S41 154.00(11) 1_455 . . . ?
N32 S32 S42 F64 -88.05(10) . . . . ?
S31 S32 S42 F64 177.70(5) . . . . ?
S41 S32 S42 F64 118.55(5) 3_556 . . . ?
S42 S32 S42 F64 -32.54(13) 1_455 . . . ?
N32 S32 S42 F54 -103.20(12) . . . . ?
S31 S32 S42 F54 162.55(7) . . . . ?
F64 S32 S42 F54 -15.15(8) . . . . ?
S41 S32 S42 F54 103.40(7) 3_556 . . . ?
S42 S32 S42 F54 -47.69(16) 1_455 . . . ?
S42 S41 N41 C40 2.1(2) . . . . ?
S31 S41 N41 C40 -82.8(2) . . . . ?
S41 S41 N41 C40 126.28(19) 3_656 . . . ?
S41 S42 N42 C40 1.3(2) . . . . ?
F64 S42 N42 C40 164.7(2) . . . . ?
S32 S42 N42 C40 96.6(2) . . . . ?
F54 S42 N42 C40 -120.7(2) . . . . ?
S42 N42 C40 N41 0.0(4) . . . . ?
S42 N42 C40 C41 -178.0(2) . . . . ?
S41 N41 C40 N42 -1.8(4) . . . . ?
S41 N41 C40 C41 176.3(2) . . . . ?
N42 C40 C41 C46 -29.8(4) . . . . ?
N41 C40 C41 C46 152.1(3) . . . . ?
N42 C40 C41 C42 147.8(3) . . . . ?
N41 C40 C41 C42 -30.3(4) . . . . ?
C46 C41 C42 F42 180.0(2) . . . . ?
C40 C41 C42 F42 2.2(4) . . . . ?
C46 C41 C42 C43 2.3(4) . . . . ?
C40 C41 C42 C43 -175.5(3) . . . . ?
F42 C42 C43 C44 -177.9(2) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C42 C43 C44 F44 177.5(2) . . . . ?
C42 C43 C44 C45 -2.1(4) . . . . ?
F44 C44 C45 C46 -177.8(2) . . . . ?
C43 C44 C45 C46 1.8(4) . . . . ?
C44 C45 C46 F46 -178.8(2) . . . . ?
C44 C45 C46 C41 0.7(4) . . . . ?
C42 C41 C46 F46 176.8(2) . . . . ?
C40 C41 C46 F46 -5.4(4) . . . . ?
C42 C41 C46 C45 -2.6(4) . . . . ?
C40 C41 C46 C45 175.2(3) . . . . ?
N51 S51 S52 N52 -4.01(13) . . . . ?
N11 S51 S52 N52 157.69(10) 3_666 . . . ?
S61 S51 S52 N52 88.73(10) . . . . ?
S61 S51 S52 N52 -99.52(10) 1_655 . . . ?
N51 S51 S52 S62 -94.28(10) . . . . ?
N11 S51 S52 S62 67.41(6) 3_666 . . . ?
S61 S51 S52 S62 -1.55(3) . . . . ?
S61 S51 S52 S62 170.20(3) 1_655 . . . ?
N51 S51 S52 S11 -58.86(17) . . . . ?
N11 S51 S52 S11 102.84(14) 3_666 . . . ?
S61 S51 S52 S11 33.88(14) . . . . ?
S61 S51 S52 S11 -154.37(12) 1_655 . . . ?
N51 S51 S52 N11 -161.70(11) . . . 3_666 ?
S61 S51 S52 N11 -68.96(5) . . . 3_666 ?
S61 S51 S52 N11 102.79(6) 1_655 . . 3_666 ?
N51 S51 S52 S62 97.04(10) . . . 1_655 ?
N11 S51 S52 S62 -101.26(5) 3_666 . . 1_655 ?
S61 S51 S52 S62 -170.22(3) . . . 1_655 ?
S61 S51 S52 S62 1.53(2) 1_655 . . 1_655 ?
N11 S11 S52 N52 148.2(2) . . . . ?
S12 S11 S52 N52 16.96(10) . . . . ?
S21 S11 S52 N52 -81.32(10) . . . . ?
S52 S11 S52 N52 -157.37(10) 3_666 . . . ?
S51 S11 S52 N52 -168.65(10) 3_666 . . . ?
S21 S11 S52 N52 82.56(10) 1_655 . . . ?
N11 S11 S52 S51 -154.0(2) . . . . ?
S12 S11 S52 S51 74.78(14) . . . . ?
S21 S11 S52 S51 -23.50(15) . . . . ?
N52 S11 S52 S51 57.82(15) . . . . ?
S52 S11 S52 S51 -99.55(14) 3_666 . . . ?
S51 S11 S52 S51 -110.83(13) 3_666 . . . ?
S21 S11 S52 S51 140.38(14) 1_655 . . . ?
N11 S11 S52 S62 -116.6(2) . . . . ?
S12 S11 S52 S62 112.11(4) . . . . ?
S21 S11 S52 S62 13.83(3) . . . . ?
N52 S11 S52 S62 95.15(9) . . . . ?
S52 S11 S52 S62 -62.22(2) 3_666 . . . ?
S51 S11 S52 S62 -73.50(3) 3_666 . . . ?
S21 S11 S52 S62 177.71(3) 1_655 . . . ?
N11 S11 S52 N11 -66.8(2) . . . 3_666 ?
S12 S11 S52 N11 161.99(6) . . . 3_666 ?
S21 S11 S52 N11 63.71(7) . . . 3_666 ?
N52 S11 S52 N11 145.03(11) . . . 3_666 ?
S52 S11 S52 N11 -12.35(5) 3_666 . . 3_666 ?
S51 S11 S52 N11 -23.63(6) 3_666 . . 3_666 ?
S21 S11 S52 N11 -132.41(6) 1_655 . . 3_666 ?
N11 S11 S52 S62 53.6(2) . . . 1_655 ?
S12 S11 S52 S62 -77.64(5) . . . 1_655 ?
S21 S11 S52 S62 -175.93(3) . . . 1_655 ?
N52 S11 S52 S62 -94.61(10) . . . 1_655 ?
S52 S11 S52 S62 108.02(4) 3_666 . . 1_655 ?
S51 S11 S52 S62 96.74(4) 3_666 . . 1_655 ?
S21 S11 S52 S62 -12.04(3) 1_655 . . 1_655 ?
S52 S51 N51 C50 4.4(2) . . . . ?
N11 S51 N51 C50 -110.0(3) 3_666 . . . ?
S61 S51 N51 C50 -84.4(2) . . . . ?
S61 S51 N51 C50 106.9(2) 1_655 . . . ?
S51 S52 N52 C50 3.1(2) . . . . ?
S62 S52 N52 C50 94.2(2) . . . . ?
S11 S52 N52 C50 166.3(2) . . . . ?
N11 S52 N52 C50 32.3(3) 3_666 . . . ?
S62 S52 N52 C50 -74.8(2) 1_655 . . . ?
S51 S52 N52 S11 -163.25(4) . . . . ?
S62 S52 N52 S11 -72.15(4) . . . . ?
N11 S52 N52 S11 -134.07(13) 3_666 . . . ?
S62 S52 N52 S11 118.81(4) 1_655 . . . ?
S51 S52 N52 S12 -173.43(7) . . . . ?
S62 S52 N52 S12 -82.34(8) . . . . ?
S11 S52 N52 S12 -10.18(6) . . . . ?
N11 S52 N52 S12 -144.25(11) 3_666 . . . ?
S62 S52 N52 S12 108.62(8) 1_655 . . . ?
N11 S11 N52 C50 126.4(7) . . . . ?
S12 S11 N52 C50 64.6(7) . . . . ?
S21 S11 N52 C50 -25.0(7) . . . . ?
S52 S11 N52 C50 -132.2(7) . . . . ?
S52 S11 N52 C50 -110.1(7) 3_666 . . . ?
S51 S11 N52 C50 -117.2(7) 3_666 . . . ?
S21 S11 N52 C50 145.7(7) 1_655 . . . ?
N11 S11 N52 S52 -101.4(4) . . . . ?
S12 S11 N52 S52 -163.29(10) . . . . ?
S21 S11 N52 S52 107.11(9) . . . . ?
S52 S11 N52 S52 22.02(10) 3_666 . . . ?
S51 S11 N52 S52 14.98(12) 3_666 . . . ?
S21 S11 N52 S52 -82.13(9) 1_655 . . . ?
N11 S11 N52 S12 61.9(4) . . . . ?
S21 S11 N52 S12 -89.60(4) . . . . ?
S52 S11 N52 S12 163.29(10) . . . . ?
S52 S11 N52 S12 -174.69(5) 3_666 . . . ?
S51 S11 N52 S12 178.27(7) 3_666 . . . ?
S21 S11 N52 S12 81.17(4) 1_655 . . . ?
N12 S12 N52 C50 162.5(3) . . . . ?
S11 S12 N52 C50 -158.0(3) . . . . ?
S22 S12 N52 C50 -76.4(3) . . . . ?
F66 S12 N52 C50 -44.3(2) . . . . ?
F56 S12 N52 C50 37.0(2) . . . . ?
S22 S12 N52 C50 89.5(3) 1_655 . . . ?
N12 S12 N52 S52 -22.0(3) . . . . ?
S11 S12 N52 S52 17.50(10) . . . . ?
S22 S12 N52 S52 99.10(11) . . . . ?
F66 S12 N52 S52 131.15(14) . . . . ?
F56 S12 N52 S52 -147.52(15) . . . . ?
S22 S12 N52 S52 -95.03(11) 1_655 . . . ?
N12 S12 N52 S11 -39.5(3) . . . . ?
S22 S12 N52 S11 81.60(4) . . . . ?
F66 S12 N52 S11 113.65(6) . . . . ?
F56 S12 N52 S11 -165.03(8) . . . . ?
S22 S12 N52 S11 -112.53(4) 1_655 . . . ?
S52 N52 C50 N51 -0.7(4) . . . . ?
S11 N52 C50 N51 127.2(6) . . . . ?
S12 N52 C50 N51 174.70(19) . . . . ?
S52 N52 C50 C51 178.8(2) . . . . ?
S11 N52 C50 C51 -53.3(8) . . . . ?
S12 N52 C50 C51 -5.8(4) . . . . ?
S51 N51 C50 N52 -3.2(4) . . . . ?
S51 N51 C50 C51 177.2(2) . . . . ?
N52 C50 C51 C56 -30.3(4) . . . . ?
N51 C50 C51 C56 149.3(3) . . . . ?
N52 C50 C51 C52 150.5(3) . . . . ?
N51 C50 C51 C52 -29.9(4) . . . . ?
C56 C51 C52 F52 177.6(2) . . . . ?
C50 C51 C52 F52 -3.2(4) . . . . ?
C56 C51 C52 C53 -1.4(4) . . . . ?
C50 C51 C52 C53 177.8(3) . . . . ?
F52 C52 C53 C54 -178.1(2) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C52 C53 C54 F54 -179.3(2) . . . . ?
C52 C53 C54 C55 0.9(4) . . . . ?
C55 C54 F54 S32 -22.8(4) . . . 1_655 ?
C53 C54 F54 S32 157.41(19) . . . 1_655 ?
C55 C54 F54 S42 69.3(3) . . . . ?
C53 C54 F54 S42 -110.5(2) . . . . ?
N42 S42 F54 C54 -30.8(2) . . . . ?
S41 S42 F54 C54 -131.98(18) . . . . ?
F64 S42 F54 C54 58.71(18) . . . . ?
S32 S42 F54 C54 73.28(19) . . . . ?
N42 S42 F54 S32 91.76(10) . . . 1_655 ?
S41 S42 F54 S32 -9.40(6) . . . 1_655 ?
F64 S42 F54 S32 -178.71(5) . . . 1_655 ?
S32 S42 F54 S32 -164.14(6) . . . 1_655 ?
F54 C54 C55 C56 178.3(3) . . . . ?
C53 C54 C55 C56 -1.9(4) . . . . ?
C54 C55 C56 F56 -177.2(2) . . . . ?
C54 C55 C56 C51 1.3(4) . . . . ?
C52 C51 C56 F56 178.7(2) . . . . ?
C50 C51 C56 F56 -0.5(4) . . . . ?
C52 C51 C56 C55 0.3(4) . . . . ?
C50 C51 C56 C55 -178.9(3) . . . . ?
C55 C56 F56 S22 84.3(5) . . . 1_655 ?
C51 C56 F56 S22 -94.2(5) . . . 1_655 ?
C55 C56 F56 S12 -103.3(3) . . . . ?
C51 C56 F56 S12 78.2(3) . . . . ?
N12 S12 F56 C56 140.4(3) . . . . ?
S11 S12 F56 C56 -87.3(2) . . . . ?
S22 S12 F56 C56 11.3(2) . . . . ?
F66 S12 F56 C56 -1.7(2) . . . . ?
N52 S12 F56 C56 -72.5(2) . . . . ?
S22 S12 F56 C56 -176.9(2) 1_655 . . . ?
N12 S12 F56 S22 -42.66(19) . . . 1_655 ?
S11 S12 F56 S22 89.63(5) . . . 1_655 ?
S22 S12 F56 S22 -171.76(5) . . . 1_655 ?
F66 S12 F56 S22 175.21(6) . . . 1_655 ?
N52 S12 F56 S22 104.47(7) . . . 1_655 ?
N51 S51 S61 N61 1.51(13) . . . . ?
S52 S51 S61 N61 -92.43(10) . . . . ?
N11 S51 S61 N61 172.37(11) 3_666 . . . ?
S61 S51 S61 N61 124.63(18) 1_655 . . . ?
N51 S51 S61 S62 96.34(10) . . . . ?
S52 S51 S61 S62 2.40(5) . . . . ?
N11 S51 S61 S62 -92.81(6) 3_666 . . . ?
S61 S51 S61 S62 -140.55(15) 1_655 . . . ?
N51 S51 S61 N21 173.89(11) . . . 3_566 ?
S52 S51 S61 N21 79.95(7) . . . 3_566 ?
N11 S51 S61 N21 -15.26(7) 3_666 . . 3_566 ?
S61 S51 S61 N21 -63.00(18) 1_655 . . 3_566 ?
N51 S51 S61 N11 -170.85(11) . . . 3_666 ?
S52 S51 S61 N11 95.20(6) . . . 3_666 ?
S61 S51 S61 N11 -47.74(17) 1_655 . . 3_666 ?
N61 S61 S62 N62 -0.68(13) . . . . ?
S51 S61 S62 N62 -95.03(10) . . . . ?
N21 S61 S62 N62 144.50(11) 3_566 . . . ?
N11 S61 S62 N62 -150.61(10) 3_666 . . . ?
N61 S61 S62 S52 92.79(9) . . . . ?
S51 S61 S62 S52 -1.56(3) . . . . ?
N21 S61 S62 S52 -122.04(5) 3_566 . . . ?
N11 S61 S62 S52 -57.15(5) 3_666 . . . ?
N61 S61 S62 S21 -19.95(14) . . . . ?
S51 S61 S62 S21 -114.30(9) . . . . ?
N21 S61 S62 S21 125.22(10) 3_566 . . . ?
N11 S61 S62 S21 -169.88(9) 3_666 . . . ?
N61 S61 S62 N21 -145.17(10) . . . 3_566 ?
S51 S61 S62 N21 120.48(5) . . . 3_566 ?
N11 S61 S62 N21 64.89(6) 3_666 . . 3_566 ?
N52 S52 S62 N62 2.17(13) . . . . ?
S51 S52 S62 N62 96.74(10) . . . . ?
S11 S52 S62 N62 -71.38(9) . . . . ?
N11 S52 S62 N62 147.17(10) 3_666 . . . ?
S62 S52 S62 N62 140.20(15) 1_655 . . . ?
N52 S52 S62 S61 -92.27(10) . . . . ?
S51 S52 S62 S61 2.30(5) . . . . ?
S11 S52 S62 S61 -165.82(4) . . . . ?
N11 S52 S62 S61 52.74(5) 3_666 . . . ?
S62 S52 S62 S61 45.77(14) 1_655 . . . ?
N52 S52 S62 S21 61.69(10) . . . . ?
S51 S52 S62 S21 156.26(4) . . . . ?
S11 S52 S62 S21 -11.86(3) . . . . ?
N11 S52 S62 S21 -153.31(5) 3_666 . . . ?
S62 S52 S62 S21 -160.27(12) 1_655 . . . ?
N52 S52 S62 N21 -155.66(11) . . . 3_566 ?
S51 S52 S62 N21 -61.09(6) . . . 3_566 ?
S11 S52 S62 N21 130.79(6) . . . 3_566 ?
N11 S52 S62 N21 -10.66(6) 3_666 . . 3_566 ?
S62 S52 S62 N21 -17.62(16) 1_655 . . 3_566 ?
N21 S21 S62 N62 171.38(19) . . . . ?
S22 S21 S62 N62 25.27(12) . . . . ?
S11 S21 S62 N62 98.76(11) . . . . ?
S62 S21 S62 N62 -147.56(11) 3_566 . . . ?
S61 S21 S62 N62 -158.12(11) 3_566 . . . ?
N21 S21 S62 S61 -166.18(17) . . . . ?
S22 S21 S62 S61 47.70(11) . . . . ?
N62 S21 S62 S61 22.43(13) . . . . ?
S11 S21 S62 S61 121.19(10) . . . . ?
S62 S21 S62 S61 -125.13(10) 3_566 . . . ?
S61 S21 S62 S61 -135.69(9) 3_566 . . . ?
N21 S21 S62 S52 85.40(16) . . . . ?
S22 S21 S62 S52 -60.71(5) . . . . ?
N62 S21 S62 S52 -85.98(11) . . . . ?
S11 S21 S62 S52 12.78(3) . . . . ?
S62 S21 S62 S52 126.46(4) 3_566 . . . ?
S61 S21 S62 S52 115.90(3) 3_566 . . . ?
N21 S21 S62 N21 -53.93(19) . . . 3_566 ?
S22 S21 S62 N21 159.95(7) . . . 3_566 ?
N62 S21 S62 N21 134.69(13) . . . 3_566 ?
S11 S21 S62 N21 -126.55(6) . . . 3_566 ?
S62 S21 S62 N21 -12.87(6) 3_566 . . 3_566 ?
S61 S21 S62 N21 -23.44(7) 3_566 . . 3_566 ?
S62 S61 N61 C60 1.0(2) . . . . ?
S51 S61 N61 C60 96.0(2) . . . . ?
N21 S61 N61 C60 -72.6(3) 3_566 . . . ?
N11 S61 N61 C60 108.1(2) 3_666 . . . ?
S61 S62 N62 C60 0.3(2) . . . . ?
S52 S62 N62 C60 -85.5(2) . . . . ?
S21 S62 N62 C60 170.1(2) . . . . ?
N21 S62 N62 C60 61.7(3) 3_566 . . . ?
S61 S62 N62 S21 -169.83(6) . . . . ?
S52 S62 N62 S21 104.33(6) . . . . ?
N21 S62 N62 S21 -108.42(14) 3_566 . . . ?
S61 S62 N62 S22 176.23(10) . . . . ?
S52 S62 N62 S22 90.38(11) . . . . ?
S21 S62 N62 S22 -13.95(6) . . . . ?
N21 S62 N62 S22 -122.37(14) 3_566 . . . ?
N21 S21 N62 C60 173.4(5) . . . . ?
S22 S21 N62 C60 40.8(4) . . . . ?
S11 S21 N62 C60 125.6(4) . . . . ?
S62 S21 N62 C60 -161.2(5) . . . . ?
S62 S21 N62 C60 -128.9(4) 3_566 . . . ?
S61 S21 N62 C60 -133.7(4) 3_566 . . . ?
N21 S21 N62 S62 -25.4(6) . . . . ?
S22 S21 N62 S62 -158.03(10) . . . . ?
S11 S21 N62 S62 -73.20(10) . . . . ?
S62 S21 N62 S62 32.28(11) 3_566 . . . ?
S61 S21 N62 S62 27.50(13) 3_566 . . . ?
N21 S21 N62 S22 132.6(5) . . . . ?
S11 S21 N62 S22 84.83(4) . . . . ?
S62 S21 N62 S22 158.03(10) . . . . ?
S62 S21 N62 S22 -169.69(5) 3_566 . . . ?
S61 S21 N62 S22 -174.47(7) 3_566 . . . ?
N22 S22 N62 C60 -176.8(2) . . . . ?
S21 S22 N62 C60 -157.8(2) . . . . ?
F66 S22 N62 C60 34.77(19) . . . . ?
S12 S22 N62 C60 99.2(2) . . . . ?
N22 S22 N62 S62 7.7(3) . . . . ?
S21 S22 N62 S62 26.58(12) . . . . ?
F66 S22 N62 S62 -140.81(17) . . . . ?
S12 S22 N62 S62 -76.42(14) . . . . ?
N22 S22 N62 S21 -18.91(19) . . . . ?
F66 S22 N62 S21 -167.39(9) . . . . ?
S12 S22 N62 S21 -103.00(5) . . . . ?
S62 N62 C60 N61 0.3(4) . . . . ?
S21 N62 C60 N61 159.7(3) . . . . ?
S22 N62 C60 N61 -175.62(19) . . . . ?
S62 N62 C60 C61 -179.9(2) . . . . ?
S21 N62 C60 C61 -20.5(6) . . . . ?
S22 N62 C60 C61 4.1(3) . . . . ?
S61 N61 C60 N62 -1.0(4) . . . . ?
S61 N61 C60 C61 179.3(2) . . . . ?
N62 C60 C61 C62 147.0(3) . . . . ?
N61 C60 C61 C62 -33.2(4) . . . . ?
N62 C60 C61 C66 -34.7(4) . . . . ?
N61 C60 C61 C66 145.1(3) . . . . ?
C66 C61 C62 F62 177.3(2) . . . . ?
C60 C61 C62 F62 -4.3(4) . . . . ?
C66 C61 C62 C63 -2.5(4) . . . . ?
C60 C61 C62 C63 176.0(3) . . . . ?
F62 C62 C63 C64 -176.9(2) . . . . ?
C61 C62 C63 C64 2.9(4) . . . . ?
C62 C63 C64 F64 178.5(2) . . . . ?
C62 C63 C64 C65 -1.0(4) . . . . ?
C65 C64 F64 S42 -22.2(3) . . . . ?
C63 C64 F64 S42 158.23(19) . . . . ?
C65 C64 F64 S32 52.7(4) . . . . ?
C63 C64 F64 S32 -126.9(2) . . . . ?
N42 S42 F64 C64 39.5(2) . . . . ?
S41 S42 F64 C64 151.3(2) . . . . ?
S32 S42 F64 C64 129.6(2) . . . . ?
F54 S42 F64 C64 -60.2(2) . . . . ?
N42 S42 F64 S32 -90.03(10) . . . . ?
S41 S42 F64 S32 21.69(18) . . . . ?
F54 S42 F64 S32 170.27(5) . . . . ?
N32 S32 F64 C64 -9.0(3) . . . . ?
S31 S32 F64 C64 -107.2(2) . . . . ?
S42 S32 F64 C64 -103.4(2) . . . . ?
S41 S32 F64 C64 154.4(2) 3_556 . . . ?
S42 S32 F64 C64 67.1(2) 1_455 . . . ?
N32 S32 F64 S42 94.40(9) . . . . ?
S31 S32 F64 S42 -3.80(9) . . . . ?
S41 S32 F64 S42 -102.24(5) 3_556 . . . ?
S42 S32 F64 S42 170.48(4) 1_455 . . . ?
F64 C64 C65 C66 179.5(2) . . . . ?
C63 C64 C65 C66 -0.9(4) . . . . ?
C64 C65 C66 F66 -176.8(2) . . . . ?
C64 C65 C66 C61 1.4(4) . . . . ?
C62 C61 C66 F66 178.3(2) . . . . ?
C60 C61 C66 F66 -0.1(4) . . . . ?
C62 C61 C66 C65 0.2(4) . . . . ?
C60 C61 C66 C65 -178.2(3) . . . . ?
C65 C66 F66 S22 -83.8(3) . . . . ?
C61 C66 F66 S22 98.0(3) . . . . ?
C65 C66 F66 S12 48.7(18) . . . . ?
C61 C66 F66 S12 -129.5(16) . . . . ?
N22 S22 F66 C66 146.2(3) . . . . ?
S21 S22 F66 C66 -94.0(2) . . . . ?
S12 S22 F66 C66 175.2(2) . . . . ?
N62 S22 F66 C66 -83.8(2) . . . . ?
N22 S22 F66 S12 -28.9(3) . . . . ?
S21 S22 F66 S12 90.87(4) . . . . ?
N62 S22 F66 S12 100.99(7) . . . . ?
N12 S12 F66 C66 -112.6(17) . . . . ?
S11 S12 F66 C66 142.3(17) . . . . ?
S22 S12 F66 C66 -135.0(17) . . . . ?
F56 S12 F66 C66 30.6(16) . . . . ?
N52 S12 F66 C66 84.5(17) . . . . ?
S22 S12 F66 C66 34.7(17) 1_655 . . . ?
N12 S12 F66 S22 22.38(17) . . . . ?
S11 S12 F66 S22 -82.73(5) . . . . ?
F56 S12 F66 S22 165.56(6) . . . . ?
N52 S12 F66 S22 -140.54(7) . . . . ?
S22 S12 F66 S22 169.71(5) 1_655 . . . ?

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

data_12
_database_code_depnum_ccdc_archive 'CCDC 736251'

_chemical_name_systematic        
;
3,4,5-trifluoro-1,2,3,5-dithiadiazolyl
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H2 F3 N2 S2'
_chemical_formula_sum            'C7 H2 F3 N2 S2'
_chemical_formula_weight         235.23

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   5.9462(1)
_cell_length_b                   10.2733(2)
_cell_length_c                   14.3236(2)
_cell_angle_alpha                76.255(1)
_cell_angle_beta                 79.899(1)
_cell_angle_gamma                78.649(1)
_cell_volume                     825.67(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4673
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      22.65

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           ?

_diffrn_ambient_temperature      150(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  'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6410
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         30.57
_diffrn_measured_fraction_theta_max 0.842
_diffrn_reflns_theta_full        25.67
_diffrn_measured_fraction_theta_full 0.973
_reflns_number_total             4279
_reflns_number_gt                3829
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  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 > 2sigma(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)+(0.0333P)²+0.5795P] 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         4279
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.062

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
S11 S 0.08433(8) 0.69794(4) 0.39106(3) 0.02485(10) Uani 1 1 d . . .
S12 S -0.18318(7) 0.63726(4) 0.34214(3) 0.02598(10) Uani 1 1 d . . .
N11 N 0.2498(3) 0.54997(14) 0.40003(10) 0.0236(3) Uani 1 1 d . . .
N12 N -0.0453(2) 0.48293(14) 0.34092(11) 0.0242(3) Uani 1 1 d . . .
C10 C 0.1622(3) 0.45709(15) 0.37217(11) 0.0195(3) Uani 1 1 d . . .
C11 C 0.3016(3) 0.31969(15) 0.37632(11) 0.0189(3) Uani 1 1 d . . .
C12 C 0.5040(3) 0.28501(16) 0.41993(11) 0.0218(3) Uani 1 1 d . . .
H12B H 0.5532 0.3482 0.4476 0.026 Uiso 1 1 calc R . .
C13 C 0.6304(3) 0.15683(17) 0.42172(12) 0.0247(3) Uani 1 1 d . . .
F13 F 0.82291(19) 0.11683(12) 0.46558(9) 0.0365(3) Uani 1 1 d . . .
C14 C 0.5641(3) 0.06389(16) 0.38041(12) 0.0266(3) Uani 1 1 d . . .
F14 F 0.6934(2) -0.05913(11) 0.38074(9) 0.0392(3) Uani 1 1 d . . .
C15 C 0.3621(3) 0.09997(17) 0.33866(13) 0.0272(3) Uani 1 1 d . . .
F15 F 0.2990(2) 0.00774(11) 0.29954(9) 0.0416(3) Uani 1 1 d . . .
C16 C 0.2288(3) 0.22662(16) 0.33587(12) 0.0229(3) Uani 1 1 d . . .
H16A H 0.0902 0.2501 0.3070 0.027 Uiso 1 1 calc R . .
S21 S 0.30016(9) 0.78547(4) 0.17558(3) 0.02973(11) Uani 1 1 d . . .
S22 S 0.00396(9) 0.75224(4) 0.12940(3) 0.03215(12) Uani 1 1 d . . .
N21 N 0.4470(3) 0.63489(14) 0.16726(11) 0.0249(3) Uani 1 1 d . . .
N22 N 0.1158(3) 0.60036(15) 0.11314(11) 0.0279(3) Uani 1 1 d . . .
C20 C 0.3315(3) 0.55855(15) 0.13463(11) 0.0199(3) Uani 1 1 d . . .
C21 C 0.4455(3) 0.42020(15) 0.12301(11) 0.0186(3) Uani 1 1 d . . .
C22 C 0.6563(3) 0.36376(16) 0.15765(11) 0.0213(3) Uani 1 1 d . . .
H22B H 0.7336 0.4146 0.1856 0.026 Uiso 1 1 calc R . .
C23 C 0.7490(3) 0.23221(17) 0.15019(12) 0.0236(3) Uani 1 1 d . . .
F23 F 0.94631(19) 0.16981(12) 0.18607(9) 0.0370(3) Uani 1 1 d . . .
C24 C 0.6422(3) 0.15667(16) 0.10784(12) 0.0242(3) Uani 1 1 d . . .
F24 F 0.7358(2) 0.02822(11) 0.10324(9) 0.0376(3) Uani 1 1 d . . .
C25 C 0.4359(3) 0.21507(16) 0.07277(12) 0.0234(3) Uani 1 1 d . . .
F25 F 0.3331(2) 0.14030(11) 0.03270(8) 0.0341(3) Uani 1 1 d . . .
C26 C 0.3353(3) 0.34625(15) 0.07932(11) 0.0213(3) Uani 1 1 d . . .
H26A H 0.1935 0.3858 0.0546 0.026 Uiso 1 1 calc R . .


_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
S11 N11 1.6304(14) . ?
S11 S12 2.0972(6) . ?
S11 S21 3.1189(6) . ?
S11 S12 4.2330(6) 1_655 ?
S12 N12 1.6379(14) . ?
S12 S22 3.0881(7) . ?
S12 N11 3.5659(15) 1_455 ?
S12 N21 3.6184(16) 1_455 ?
N11 C10 1.3383(19) . ?
N12 C10 1.342(2) . ?
C10 C11 1.483(2) . ?
C11 C16 1.397(2) . ?
C11 C12 1.398(2) . ?
C12 C13 1.379(2) . ?
C12 H12B 0.9500 . ?
C13 F13 1.348(2) . ?
C13 C14 1.384(2) . ?
F13 S11 3.2878(13) 2_666 ?
C14 F14 1.3431(18) . ?
C14 C15 1.382(3) . ?
F14 S11 3.0522(12) 1_645 ?
F14 S12 3.2170(12) 1_645 ?
C15 F15 1.3485(19) . ?
C15 C16 1.379(2) . ?
F15 S21 3.2067(11) 1_545 ?
C16 H16A 0.9500 . ?
S21 N21 1.6399(15) . ?
S21 S22 2.0997(7) . ?
S21 S12 4.0561(7) 1_655 ?
S21 S22 4.0794(7) 1_655 ?
S22 N22 1.6251(14) . ?
S22 N21 3.6531(15) 1_455 ?
N21 C20 1.343(2) . ?
N22 C20 1.335(2) . ?
C20 C21 1.484(2) . ?
C21 C22 1.396(2) . ?
C21 C26 1.401(2) . ?
C22 C23 1.377(2) . ?
C22 H22B 0.9500 . ?
C23 F23 1.3455(19) . ?
C23 C24 1.388(2) . ?
C24 F24 1.3399(17) . ?
C24 C25 1.378(2) . ?
F24 S22 2.9404(11) 1_645 ?
C25 F25 1.3457(18) . ?
C25 C26 1.381(2) . ?
F25 S22 3.1889(12) 2_565 ?
F25 S21 3.3955(13) 2_665 ?
C26 H26A 0.9500 . ?

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
N11 S11 S12 94.62(5) . . ?
N11 S11 S21 90.81(5) . . ?
S12 S11 S21 88.84(2) . . ?
N11 S11 S12 55.28(5) . 1_655 ?
S12 S11 S12 137.26(2) . 1_655 ?
S21 S11 S12 64.917(14) . 1_655 ?
N12 S12 S11 94.39(5) . . ?
N12 S12 S22 94.11(6) . . ?
S11 S12 S22 90.80(2) . . ?
N12 S12 N11 96.17(6) . 1_455 ?
S11 S12 N11 146.62(3) . 1_455 ?
S22 S12 N11 119.80(3) . 1_455 ?
N12 S12 N21 94.33(6) . 1_455 ?
S11 S12 N21 155.21(3) . 1_455 ?
S22 S12 N21 65.45(3) . 1_455 ?
N11 S12 N21 54.72(3) 1_455 1_455 ?
C10 N11 S11 114.12(11) . . ?
C10 N12 S12 113.87(11) . . ?
N11 C10 N12 122.93(14) . . ?
N11 C10 C11 118.15(14) . . ?
N12 C10 C11 118.92(13) . . ?
C16 C11 C12 120.83(14) . . ?
C16 C11 C10 119.24(14) . . ?
C12 C11 C10 119.93(13) . . ?
C13 C12 C11 118.35(15) . . ?
C13 C12 H12B 120.8 . . ?
C11 C12 H12B 120.8 . . ?
F13 C13 C12 120.69(16) . . ?
F13 C13 C14 117.46(15) . . ?
C12 C13 C14 121.84(16) . . ?
C13 F13 S11 117.98(10) . 2_666 ?
F14 C14 C15 120.48(16) . . ?
F14 C14 C13 120.77(17) . . ?
C15 C14 C13 118.75(15) . . ?
C14 F14 S11 165.03(12) . 1_645 ?
C14 F14 S12 155.68(12) . 1_645 ?
S11 F14 S12 38.976(17) 1_645 1_645 ?
F15 C15 C16 120.54(16) . . ?
F15 C15 C14 117.96(15) . . ?
C16 C15 C14 121.49(15) . . ?
C15 F15 S21 163.36(12) . 1_545 ?
C15 C16 C11 118.72(16) . . ?
C15 C16 H16A 120.6 . . ?
C11 C16 H16A 120.6 . . ?
N21 S21 S22 94.42(6) . . ?
N21 S21 S11 95.28(5) . . ?
S22 S21 S11 89.91(2) . . ?
N21 S21 S12 62.96(5) . 1_655 ?
S22 S21 S12 147.66(2) . 1_655 ?
S11 S21 S12 70.943(14) . 1_655 ?
N21 S21 S22 63.42(5) . 1_655 ?
S22 S21 S22 146.63(2) . 1_655 ?
S11 S21 S22 115.385(17) . 1_655 ?
S12 S21 S22 44.615(11) 1_655 1_655 ?
N22 S22 S21 94.55(6) . . ?
N22 S22 S12 90.95(6) . . ?
S21 S22 S12 89.63(2) . . ?
N22 S22 N21 85.40(7) . 1_455 ?
S21 S22 N21 153.90(3) . 1_455 ?
S12 S22 N21 64.29(3) . 1_455 ?
C20 N21 S21 113.55(12) . . ?
C20 N22 S22 114.34(12) . . ?
N22 C20 N21 123.12(14) . . ?
N22 C20 C21 117.82(14) . . ?
N21 C20 C21 119.05(14) . . ?
C22 C21 C26 120.81(14) . . ?
C22 C21 C20 120.17(13) . . ?
C26 C21 C20 119.00(14) . . ?
C23 C22 C21 118.08(14) . . ?
C23 C22 H22B 121.0 . . ?
C21 C22 H22B 121.0 . . ?
F23 C23 C22 121.04(15) . . ?
F23 C23 C24 116.84(14) . . ?
C22 C23 C24 122.11(15) . . ?
F24 C24 C25 120.75(15) . . ?
F24 C24 C23 120.38(15) . . ?
C25 C24 C23 118.85(14) . . ?
C24 F24 S22 166.14(11) . 1_645 ?
F25 C25 C24 118.25(14) . . ?
F25 C25 C26 120.60(15) . . ?
C24 C25 C26 121.15(14) . . ?
C25 F25 S22 127.36(10) . 2_565 ?
C25 F25 S21 88.90(9) . 2_665 ?
S22 F25 S21 76.50(3) 2_565 2_665 ?
C25 C26 C21 118.98(15) . . ?
C25 C26 H26A 120.5 . . ?
C21 C26 H26A 120.5 . . ?

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
N11 S11 S12 N12 -2.17(8) . . . . ?
S21 S11 S12 N12 88.56(6) . . . . ?
S12 S11 S12 N12 38.85(7) 1_655 . . . ?
N11 S11 S12 S22 -96.35(6) . . . . ?
S21 S11 S12 S22 -5.626(15) . . . . ?
S12 S11 S12 S22 -55.33(3) 1_655 . . . ?
N11 S11 S12 N11 106.05(8) . . . 1_455 ?
S21 S11 S12 N11 -163.22(5) . . . 1_455 ?
S12 S11 S12 N11 147.07(4) 1_655 . . 1_455 ?
N11 S11 S12 N21 -112.46(9) . . . 1_455 ?
S21 S11 S12 N21 -21.74(7) . . . 1_455 ?
S12 S11 S12 N21 -71.45(8) 1_655 . . 1_455 ?
S12 S11 N11 C10 1.95(12) . . . . ?
S21 S11 N11 C10 -86.95(12) . . . . ?
S12 S11 N11 C10 -145.24(14) 1_655 . . . ?
S11 S12 N12 C10 2.06(12) . . . . ?
S22 S12 N12 C10 93.18(12) . . . . ?
N11 S12 N12 C10 -146.23(12) 1_455 . . . ?
N21 S12 N12 C10 158.84(12) 1_455 . . . ?
S11 N11 C10 N12 -0.9(2) . . . . ?
S11 N11 C10 C11 179.12(11) . . . . ?
S12 N12 C10 N11 -1.2(2) . . . . ?
S12 N12 C10 C11 178.77(11) . . . . ?
N11 C10 C11 C16 -171.63(15) . . . . ?
N12 C10 C11 C16 8.4(2) . . . . ?
N11 C10 C11 C12 8.0(2) . . . . ?
N12 C10 C11 C12 -171.90(15) . . . . ?
C16 C11 C12 C13 0.2(2) . . . . ?
C10 C11 C12 C13 -179.44(14) . . . . ?
C11 C12 C13 F13 -177.91(15) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
C12 C13 F13 S11 13.7(2) . . . 2_666 ?
C14 C13 F13 S11 -165.29(11) . . . 2_666 ?
F13 C13 C14 F14 -2.8(2) . . . . ?
C12 C13 C14 F14 178.19(15) . . . . ?
F13 C13 C14 C15 177.23(15) . . . . ?
C12 C13 C14 C15 -1.8(3) . . . . ?
C15 C14 F14 S11 160.9(3) . . . 1_645 ?
C13 C14 F14 S11 -19.1(5) . . . 1_645 ?
C15 C14 F14 S12 -4.6(4) . . . 1_645 ?
C13 C14 F14 S12 175.41(17) . . . 1_645 ?
F14 C14 C15 F15 0.6(3) . . . . ?
C13 C14 C15 F15 -179.40(15) . . . . ?
F14 C14 C15 C16 -178.78(15) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C16 C15 F15 S21 128.2(3) . . . 1_545 ?
C14 C15 F15 S21 -51.2(5) . . . 1_545 ?
F15 C15 C16 C11 -179.32(15) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C12 C11 C16 C15 -0.8(2) . . . . ?
C10 C11 C16 C15 178.88(15) . . . . ?
N11 S11 S21 N21 8.46(7) . . . . ?
S12 S11 S21 N21 -86.14(6) . . . . ?
S12 S11 S21 N21 59.00(5) 1_655 . . . ?
N11 S11 S21 S22 102.89(5) . . . . ?
S12 S11 S21 S22 8.29(2) . . . . ?
S12 S11 S21 S22 153.432(19) 1_655 . . . ?
N11 S11 S21 S12 -50.54(5) . . . 1_655 ?
S12 S11 S21 S12 -145.14(2) . . . 1_655 ?
N11 S11 S21 S22 -54.57(5) . . . 1_655 ?
S12 S11 S21 S22 -149.177(18) . . . 1_655 ?
S12 S11 S21 S22 -4.034(12) 1_655 . . 1_655 ?
N21 S21 S22 N22 -1.25(8) . . . . ?
S11 S21 S22 N22 -96.54(6) . . . . ?
S12 S21 S22 N22 -44.33(7) 1_655 . . . ?
S22 S21 S22 N22 44.45(8) 1_655 . . . ?
N21 S21 S22 S12 89.67(5) . . . . ?
S11 S21 S22 S12 -5.618(15) . . . . ?
S12 S21 S22 S12 46.59(4) 1_655 . . . ?
S22 S21 S22 S12 135.37(4) 1_655 . . . ?
N21 S21 S22 N21 87.58(9) . . . 1_455 ?
S11 S21 S22 N21 -7.71(7) . . . 1_455 ?
S12 S21 S22 N21 44.49(9) 1_655 . . 1_455 ?
S22 S21 S22 N21 133.28(6) 1_655 . . 1_455 ?
N12 S12 S22 N22 8.46(8) . . . . ?
S11 S12 S22 N22 102.92(6) . . . . ?
N11 S12 S22 N22 -91.06(6) 1_455 . . . ?
N21 S12 S22 N22 -84.43(6) 1_455 . . . ?
N12 S12 S22 S21 -86.09(5) . . . . ?
S11 S12 S22 S21 8.37(2) . . . . ?
N11 S12 S22 S21 174.39(3) 1_455 . . . ?
N21 S12 S22 S21 -178.98(3) 1_455 . . . ?
N12 S12 S22 N21 92.89(6) . . . 1_455 ?
S11 S12 S22 N21 -172.65(3) . . . 1_455 ?
N11 S12 S22 N21 -6.63(4) 1_455 . . 1_455 ?
S22 S21 N21 C20 1.53(12) . . . . ?
S11 S21 N21 C20 91.85(12) . . . . ?
S12 S21 N21 C20 157.31(14) 1_655 . . . ?
S22 S21 N21 C20 -152.35(13) 1_655 . . . ?
S21 S22 N22 C20 0.77(13) . . . . ?
S12 S22 N22 C20 -88.93(13) . . . . ?
N21 S22 N22 C20 -153.04(13) 1_455 . . . ?
S22 N22 C20 N21 0.2(2) . . . . ?
S22 N22 C20 C21 179.24(11) . . . . ?
S21 N21 C20 N22 -1.4(2) . . . . ?
S21 N21 C20 C21 179.57(11) . . . . ?
N22 C20 C21 C22 -170.58(15) . . . . ?
N21 C20 C21 C22 8.5(2) . . . . ?
N22 C20 C21 C26 7.7(2) . . . . ?
N21 C20 C21 C26 -173.23(14) . . . . ?
C26 C21 C22 C23 -1.9(2) . . . . ?
C20 C21 C22 C23 176.37(14) . . . . ?
C21 C22 C23 F23 -177.00(15) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
F23 C23 C24 F24 -0.5(2) . . . . ?
C22 C23 C24 F24 -178.97(16) . . . . ?
F23 C23 C24 C25 178.03(15) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C25 C24 F24 S22 -161.1(4) . . . 1_645 ?
C23 C24 F24 S22 17.4(6) . . . 1_645 ?
F24 C24 C25 F25 -0.9(3) . . . . ?
C23 C24 C25 F25 -179.40(15) . . . . ?
F24 C24 C25 C26 178.43(16) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 F25 S22 -152.68(12) . . . 2_565 ?
C26 C25 F25 S22 28.0(2) . . . 2_565 ?
C24 C25 F25 S21 -80.65(15) . . . 2_665 ?
C26 C25 F25 S21 100.03(15) . . . 2_665 ?
F25 C25 C26 C21 178.92(14) . . . . ?
C24 C25 C26 C21 -0.4(2) . . . . ?
C22 C21 C26 C25 1.4(2) . . . . ?
C20 C21 C26 C25 -176.88(14) . . . . ?


