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

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'J Rawson'
'Charlotte Alan'
'Delia Haynes'
'Christopher M. Pask'

_publ_contact_author_name        'J Rawson'
_publ_contact_author_email       JMR31@CAM.AC.UK

_publ_section_title              
;
Co-crystallisation of thiazyl radicals: Preparation
and crystal structure of [PhCNSSN][C6F5CNSSN].
;

# Attachment 'cocrystal_paper.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 725685'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            4-phenyl-1,2,3,5-dithiadiazolyl
_chemical_formula_moiety         'C7 H5 N2 S2'
_chemical_formula_sum            'C7 H5 N2 S2'
_chemical_formula_weight         181.25

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   15.9893(4)
_cell_length_b                   32.8544(5)
_cell_length_c                   5.69680(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2992.64(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    47292
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      25.03

_exptl_crystal_description       needle
_exptl_crystal_colour            green-black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  1.118
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            13393
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4656
_reflns_number_gt                3839
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    teXsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'

_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)+(0.0459P)²+0.7341P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(9)
_refine_ls_number_reflns         4656
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S21 S 0.14211(7) 0.82096(3) 0.0914(2) 0.0317(3) Uani 1 1 d . . .
S22 S 0.09855(8) 0.83800(3) 0.4230(2) 0.0331(3) Uani 1 1 d . . .
N21 N 0.1475(2) 0.86786(9) -0.0091(7) 0.0284(9) Uani 1 1 d . . .
N22 N 0.0951(2) 0.88636(9) 0.3643(7) 0.0262(9) Uani 1 1 d . . .
C21 C 0.1211(3) 0.89619(11) 0.1470(9) 0.0249(11) Uani 1 1 d . . .
C22 C 0.1238(3) 0.93979(11) 0.0758(8) 0.0236(10) Uani 1 1 d . . .
C23 C 0.1573(3) 0.95230(12) -0.1369(9) 0.0295(11) Uani 1 1 d . . .
H23 H 0.1786 0.9327 -0.2437 0.035 Uiso 1 1 calc R . .
C24 C 0.1597(3) 0.99315(12) -0.1947(9) 0.0357(12) Uani 1 1 d . . .
H24 H 0.1845 1.0016 -0.3382 0.043 Uiso 1 1 calc R . .
C25 C 0.1261(3) 1.02167(12) -0.0426(10) 0.0401(13) Uani 1 1 d . . .
H25 H 0.1264 1.0497 -0.0837 0.048 Uiso 1 1 calc R . .
C26 C 0.0923(3) 1.00960(13) 0.1664(10) 0.0427(14) Uani 1 1 d . . .
H26 H 0.0691 1.0293 0.2694 0.051 Uiso 1 1 calc R . .
C27 C 0.0915(3) 0.96864(12) 0.2304(9) 0.0355(13) Uani 1 1 d . . .
H27 H 0.0691 0.9605 0.3776 0.043 Uiso 1 1 calc R . .
S31 S -0.04495(8) 0.80970(3) -0.0678(2) 0.0355(3) Uani 1 1 d . . .
S32 S -0.08254(8) 0.82192(3) 0.2761(2) 0.0326(3) Uani 1 1 d . . .
N31 N -0.0537(2) 0.85613(9) -0.1589(7) 0.0230(9) Uani 1 1 d . . .
N32 N -0.0975(2) 0.86989(10) 0.2302(7) 0.0305(10) Uani 1 1 d . . .
C31 C -0.0813(3) 0.88248(12) 0.0142(9) 0.0280(11) Uani 1 1 d . . .
C32 C -0.0950(3) 0.92622(11) -0.0441(9) 0.0255(11) Uani 1 1 d . . .
C33 C -0.1373(3) 0.95109(12) 0.1136(9) 0.0306(11) Uani 1 1 d . . .
H33 H -0.1568 0.9401 0.2579 0.037 Uiso 1 1 calc R . .
C34 C -0.1510(3) 0.99145(12) 0.0621(10) 0.0379(13) Uani 1 1 d . . .
H34 H -0.1801 1.0082 0.1710 0.046 Uiso 1 1 calc R . .
C35 C -0.1230(3) 1.00773(13) -0.1462(10) 0.0410(14) Uani 1 1 d . . .
H35 H -0.1320 1.0357 -0.1809 0.049 Uiso 1 1 calc R . .
C36 C -0.0818(3) 0.98303(13) -0.3040(10) 0.0398(13) Uani 1 1 d . . .
H36 H -0.0630 0.9941 -0.4486 0.048 Uiso 1 1 calc R . .
C37 C -0.0674(3) 0.94256(12) -0.2559(9) 0.0308(12) Uani 1 1 d . . .
H37 H -0.0389 0.9259 -0.3663 0.037 Uiso 1 1 calc R . .
S11 S 0.36064(7) 0.80273(3) 0.1782(2) 0.0304(3) Uani 1 1 d . . .
S12 S 0.31731(7) 0.77993(3) -0.1402(2) 0.0311(3) Uani 1 1 d . . .
N11 N 0.4586(2) 0.80130(10) 0.1041(7) 0.0251(9) Uani 1 1 d . . .
N12 N 0.4102(2) 0.77378(10) -0.2532(7) 0.0288(10) Uani 1 1 d . . .
C11 C 0.4724(3) 0.78638(11) -0.1153(9) 0.0249(11) Uani 1 1 d . . .
C12 C 0.5596(3) 0.78234(11) -0.2013(9) 0.0247(11) Uani 1 1 d . . .
C13 C 0.5749(3) 0.76378(11) -0.4171(9) 0.0273(11) Uani 1 1 d . . .
H13 H 0.5295 0.7534 -0.5068 0.033 Uiso 1 1 calc R . .
C14 C 0.6553(3) 0.76041(12) -0.5009(9) 0.0350(13) Uani 1 1 d . . .
H14 H 0.6654 0.7472 -0.6464 0.042 Uiso 1 1 calc R . .
C15 C 0.7215(3) 0.77632(13) -0.3733(10) 0.0369(13) Uani 1 1 d . . .
H15 H 0.7769 0.7744 -0.4326 0.044 Uiso 1 1 calc R . .
C16 C 0.7066(3) 0.79513(13) -0.1575(10) 0.0375(13) Uani 1 1 d . . .
H16 H 0.7517 0.8061 -0.0691 0.045 Uiso 1 1 calc R . .
C17 C 0.6256(3) 0.79766(11) -0.0736(9) 0.0278(11) Uani 1 1 d . . .
H17 H 0.6154 0.8101 0.0741 0.033 Uiso 1 1 calc R . .
S41 S 0.30636(7) 0.86813(3) -0.3262(2) 0.0291(3) Uani 1 1 d . . .
S42 S 0.33413(7) 0.88890(3) 0.0117(2) 0.0307(3) Uani 1 1 d . . .
N41 N 0.4031(2) 0.87024(9) -0.4164(7) 0.0272(9) Uani 1 1 d . . .
N42 N 0.4332(2) 0.89416(9) -0.0391(7) 0.0276(9) Uani 1 1 d . . .
C41 C 0.4576(3) 0.88367(11) -0.2545(9) 0.0244(11) Uani 1 1 d . . .
C42 C 0.5478(3) 0.88751(12) -0.3140(9) 0.0242(10) Uani 1 1 d . . .
C43 C 0.5792(3) 0.87292(11) -0.5269(8) 0.0265(11) Uani 1 1 d . . .
H43 H 0.5427 0.8614 -0.6405 0.032 Uiso 1 1 calc R . .
C44 C 0.6642(3) 0.87539(12) -0.5702(9) 0.0313(11) Uani 1 1 d . . .
H44 H 0.6860 0.8652 -0.7138 0.038 Uiso 1 1 calc R . .
C45 C 0.7181(3) 0.89257(12) -0.4074(10) 0.0304(12) Uani 1 1 d . . .
H45 H 0.7763 0.8940 -0.4394 0.036 Uiso 1 1 calc R . .
C46 C 0.6870(3) 0.90769(13) -0.1985(10) 0.0343(12) Uani 1 1 d . . .
H46 H 0.7235 0.9196 -0.0863 0.041 Uiso 1 1 calc R . .
C47 C 0.6019(3) 0.90524(12) -0.1546(9) 0.0283(11) Uani 1 1 d . . .
H47 H 0.5804 0.9160 -0.0121 0.034 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
S21 N21 1.646(3) . ?
S21 S22 2.0899(18) . ?
S22 N22 1.625(3) . ?
N21 C21 1.354(5) . ?
N22 C21 1.345(6) . ?
C21 C22 1.490(6) . ?
C22 C23 1.386(6) . ?
C22 C27 1.394(6) . ?
C23 C24 1.383(6) . ?
C24 C25 1.385(7) . ?
C25 C26 1.366(7) . ?
C26 C27 1.394(6) . ?
S31 N31 1.618(3) . ?
S31 S32 2.0880(19) . ?
S32 N32 1.615(3) . ?
N31 C31 1.384(6) . ?
N32 C31 1.324(6) . ?
C31 C32 1.491(5) . ?
C32 C33 1.390(6) . ?
C32 C37 1.392(6) . ?
C33 C34 1.376(6) . ?
C34 C35 1.377(7) . ?
C35 C36 1.379(7) . ?
C36 C37 1.377(6) . ?
S11 N11 1.623(4) . ?
S11 S12 2.0814(18) . ?
S12 N12 1.631(4) . ?
N11 C11 1.361(6) . ?
N12 C11 1.334(6) . ?
C11 C12 1.484(6) . ?
C12 C17 1.377(6) . ?
C12 C13 1.394(7) . ?
C13 C14 1.376(6) . ?
C14 C15 1.387(7) . ?
C15 C16 1.396(7) . ?
C16 C17 1.383(6) . ?
S41 N41 1.631(4) . ?
S41 S42 2.0899(18) . ?
S42 N42 1.620(4) . ?
N41 C41 1.344(6) . ?
N42 C41 1.333(6) . ?
C41 C42 1.486(6) . ?
C42 C47 1.384(6) . ?
C42 C43 1.398(7) . ?
C43 C44 1.384(6) . ?
C44 C45 1.386(6) . ?
C45 C46 1.383(7) . ?
C46 C47 1.385(6) . ?

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
N21 S21 S22 94.65(14) . . ?
N22 S22 S21 94.99(15) . . ?
C21 N21 S21 113.5(3) . . ?
C21 N22 S22 114.5(3) . . ?
N22 C21 N21 122.4(4) . . ?
N22 C21 C22 119.4(4) . . ?
N21 C21 C22 118.2(4) . . ?
C23 C22 C27 119.6(4) . . ?
C23 C22 C21 122.3(4) . . ?
C27 C22 C21 118.1(4) . . ?
C24 C23 C22 120.4(4) . . ?
C23 C24 C25 119.8(5) . . ?
C26 C25 C24 120.2(4) . . ?
C25 C26 C27 120.8(4) . . ?
C22 C27 C26 119.2(5) . . ?
N31 S31 S32 95.44(14) . . ?
N32 S32 S31 94.50(16) . . ?
C31 N31 S31 112.9(3) . . ?
C31 N32 S32 115.2(3) . . ?
N32 C31 N31 121.9(4) . . ?
N32 C31 C32 118.7(4) . . ?
N31 C31 C32 119.4(4) . . ?
C33 C32 C37 119.2(4) . . ?
C33 C32 C31 119.6(4) . . ?
C37 C32 C31 121.2(4) . . ?
C34 C33 C32 120.4(5) . . ?
C33 C34 C35 120.4(4) . . ?
C34 C35 C36 119.3(4) . . ?
C37 C36 C35 121.2(5) . . ?
C36 C37 C32 119.5(4) . . ?
N11 S11 S12 94.83(15) . . ?
N12 S12 S11 94.91(15) . . ?
C11 N11 S11 113.9(3) . . ?
C11 N12 S12 114.1(3) . . ?
N12 C11 N11 122.1(4) . . ?
N12 C11 C12 118.6(4) . . ?
N11 C11 C12 119.2(4) . . ?
C17 C12 C13 119.5(4) . . ?
C17 C12 C11 120.9(4) . . ?
C13 C12 C11 119.7(4) . . ?
C14 C13 C12 120.3(5) . . ?
C13 C14 C15 120.1(5) . . ?
C14 C15 C16 119.9(5) . . ?
C17 C16 C15 119.3(5) . . ?
C12 C17 C16 120.9(5) . . ?
N41 S41 S42 94.30(15) . . ?
N42 S42 S41 94.48(16) . . ?
C41 N41 S41 114.4(3) . . ?
C41 N42 S42 115.0(3) . . ?
N42 C41 N41 121.8(4) . . ?
N42 C41 C42 118.1(4) . . ?
N41 C41 C42 120.0(4) . . ?
C47 C42 C43 119.2(4) . . ?
C47 C42 C41 119.6(4) . . ?
C43 C42 C41 121.2(4) . . ?
C44 C43 C42 119.2(5) . . ?
C43 C44 C45 121.0(5) . . ?
C46 C45 C44 119.9(4) . . ?
C45 C46 C47 119.2(5) . . ?
C42 C47 C46 121.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.930
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.930
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.077

#=== END

data_2
_database_code_depnum_ccdc_archive 'CCDC 725686'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            4-perfluorophenyl-1,2,3,5-dithiadiazolyl
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 F5 N2 S2'
_chemical_formula_sum            'C7 F5 N2 S2'
_chemical_formula_weight         271.21

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   C2/c

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

_cell_length_a                   18.0888(2)
_cell_length_b                   10.6435(2)
_cell_length_c                   10.8530(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.133(1)
_cell_angle_gamma                90.00
_cell_volume                     1749.76(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    10556
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      33.14

_exptl_crystal_description       blocks
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_reflns_number            18088
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         33.16
_reflns_number_total             3329
_reflns_number_gt                2952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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)+(0.0351P)²+1.1950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3329
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.10985(2) 0.08935(2) 0.42756(3) 0.02501(7) Uani 1 1 d . . .
S2 S 0.09152(2) 0.08613(2) 0.21980(3) 0.02461(7) Uani 1 1 d . . .
N1 N 0.12186(7) -0.06293(9) 0.45111(10) 0.02392(18) Uani 1 1 d . . .
N2 N 0.09859(7) -0.06670(9) 0.21539(11) 0.02316(17) Uani 1 1 d . . .
F2 F 0.20895(5) -0.25500(7) 0.23508(9) 0.03273(17) Uani 1 1 d . . .
F3 F 0.21922(5) -0.50448(7) 0.23174(9) 0.03293(17) Uani 1 1 d . . .
F4 F 0.14624(6) -0.64960(7) 0.34338(11) 0.0415(2) Uani 1 1 d . . .
F5 F 0.06074(6) -0.54169(8) 0.45756(9) 0.03499(17) Uani 1 1 d . . .
F6 F 0.04915(5) -0.29179(7) 0.46433(8) 0.02930(15) Uani 1 1 d . . .
C0 C 0.11483(7) -0.12348(10) 0.33733(11) 0.02015(18) Uani 1 1 d . . .
C1 C 0.12704(7) -0.26191(9) 0.34719(11) 0.01986(17) Uani 1 1 d . . .
C2 C 0.17074(7) -0.32135(10) 0.28981(12) 0.02186(18) Uani 1 1 d . . .
C3 C 0.17781(7) -0.45092(10) 0.28881(12) 0.0240(2) Uani 1 1 d . . .
C4 C 0.14118(8) -0.52488(10) 0.34640(13) 0.0265(2) Uani 1 1 d . . .
C5 C 0.09870(8) -0.46929(10) 0.40633(13) 0.0245(2) Uani 1 1 d . . .
C6 C 0.09281(7) -0.33968(10) 0.40798(11) 0.02125(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
S1 N1 1.6367(10) . ?
S1 S2 2.0925(4) . ?
S1 S2 3.0755(4) 2 ?
S2 N2 1.6344(10) . ?
N1 C0 1.3360(13) . ?
N2 C0 1.3334(13) . ?
F2 C2 1.3333(12) . ?
F3 C3 1.3331(13) . ?
F4 C4 1.3323(13) . ?
F5 C5 1.3387(13) . ?
F6 C6 1.3363(12) . ?
C0 C1 1.4850(14) . ?
C1 C6 1.3966(14) . ?
C1 C2 1.3968(14) . ?
C2 C3 1.3856(15) . ?
C3 C4 1.3792(17) . ?
C4 C5 1.3819(17) . ?
C5 C6 1.3845(15) . ?

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
N1 S1 S2 94.67(4) . . ?
N1 S1 S2 95.08(4) . 2 ?
S2 S1 S2 89.681(14) . 2 ?
N2 S2 S1 94.53(4) . . ?
C0 N1 S1 113.32(8) . . ?
C0 N2 S2 113.61(8) . . ?
N2 C0 N1 123.83(10) . . ?
N2 C0 C1 117.69(9) . . ?
N1 C0 C1 118.48(9) . . ?
C6 C1 C2 116.57(9) . . ?
C6 C1 C0 122.35(9) . . ?
C2 C1 C0 121.02(9) . . ?
F2 C2 C3 116.82(10) . . ?
F2 C2 C1 121.08(9) . . ?
C3 C2 C1 122.10(10) . . ?
F3 C3 C4 119.85(10) . . ?
F3 C3 C2 120.46(10) . . ?
C4 C3 C2 119.69(10) . . ?
F4 C4 C3 120.07(11) . . ?
F4 C4 C5 120.10(11) . . ?
C3 C4 C5 119.82(10) . . ?
F5 C5 C4 119.50(10) . . ?
F5 C5 C6 120.50(10) . . ?
C4 C5 C6 119.95(10) . . ?
F6 C6 C5 117.06(9) . . ?
F6 C6 C1 121.05(9) . . ?
C5 C6 C1 121.82(10) . . ?

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
N1 S1 S2 N2 1.42(5) . . . . ?
S2 S1 S2 N2 -93.65(4) 2 . . . ?
S2 S1 N1 C0 -0.62(8) . . . . ?
S2 S1 N1 C0 89.47(8) 2 . . . ?
S1 S2 N2 C0 -2.00(8) . . . . ?
S2 N2 C0 N1 2.15(15) . . . . ?
S2 N2 C0 C1 -176.91(8) . . . . ?
S1 N1 C0 N2 -0.77(15) . . . . ?
S1 N1 C0 C1 178.28(8) . . . . ?
N2 C0 C1 C6 -140.21(11) . . . . ?
N1 C0 C1 C6 40.68(15) . . . . ?
N2 C0 C1 C2 37.09(15) . . . . ?
N1 C0 C1 C2 -142.02(11) . . . . ?
C6 C1 C2 F2 -177.12(10) . . . . ?
C0 C1 C2 F2 5.42(16) . . . . ?
C6 C1 C2 C3 1.86(16) . . . . ?
C0 C1 C2 C3 -175.59(10) . . . . ?
F2 C2 C3 F3 -1.67(16) . . . . ?
C1 C2 C3 F3 179.30(10) . . . . ?
F2 C2 C3 C4 178.78(10) . . . . ?
C1 C2 C3 C4 -0.25(17) . . . . ?
F3 C3 C4 F4 -0.81(17) . . . . ?
C2 C3 C4 F4 178.74(10) . . . . ?
F3 C3 C4 C5 179.62(10) . . . . ?
C2 C3 C4 C5 -0.82(17) . . . . ?
F4 C4 C5 F5 -1.79(17) . . . . ?
C3 C4 C5 F5 177.78(10) . . . . ?
F4 C4 C5 C6 -179.36(10) . . . . ?
C3 C4 C5 C6 0.20(17) . . . . ?
F5 C5 C6 F6 0.93(15) . . . . ?
C4 C5 C6 F6 178.48(10) . . . . ?
F5 C5 C6 C1 -176.02(10) . . . . ?
C4 C5 C6 C1 1.53(17) . . . . ?
C2 C1 C6 F6 -179.33(9) . . . . ?
C0 C1 C6 F6 -1.91(16) . . . . ?
C2 C1 C6 C5 -2.50(15) . . . . ?
C0 C1 C6 C5 174.92(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        33.16
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.080

#=== END

data_3
_database_code_depnum_ccdc_archive 'CCDC 725687'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
(4-phenyl-1,2,3,5-dithiadiazolyl)
(4-perfluorophenyl-1,2,3,5-dithiadiazolyl) co-crystal
;
_chemical_melting_point          ?
_chemical_formula_moiety         '(C7 H5 N2 S2), (C7 F5 N2 S2) '
_chemical_formula_sum            'C14 H5 F5 N4 S4'
_chemical_formula_weight         452.46

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   P2(1)/c

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                   11.3529(2)
_cell_length_b                   11.7748(2)
_cell_length_c                   12.2261(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0280(10)
_cell_angle_gamma                90.00
_cell_volume                     1628.07(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    22608
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      32.03

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scan'
_diffrn_reflns_number            31078
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         32.07
_reflns_number_total             5665
_reflns_number_gt                4107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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)+(0.0408P)²+0.7632P] 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         5665
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S12 S 0.64422(4) 1.14819(4) 0.20859(4) 0.03462(11) Uani 1 1 d . . .
S11 S 0.61552(4) 1.17122(4) 0.37422(4) 0.03495(11) Uani 1 1 d . . .
N12 N 0.74996(12) 1.05603(13) 0.23370(12) 0.0322(3) Uani 1 1 d . . .
N11 N 0.71859(13) 1.08234(13) 0.41903(12) 0.0330(3) Uani 1 1 d . . .
C10 C 0.77593(13) 1.03408(14) 0.34010(13) 0.0269(3) Uani 1 1 d . . .
C11 C 0.87289(13) 0.95255(14) 0.37192(13) 0.0272(3) Uani 1 1 d . . .
C12 C 0.88415(14) 0.89908(15) 0.47403(14) 0.0302(3) Uani 1 1 d . . .
F12 F 0.80791(10) 0.91861(10) 0.54918(8) 0.0400(3) Uani 1 1 d . . .
C13 C 0.97315(16) 0.82221(15) 0.50359(15) 0.0345(4) Uani 1 1 d . . .
F13 F 0.97880(11) 0.77330(11) 0.60212(10) 0.0520(3) Uani 1 1 d . . .
C14 C 1.05618(15) 0.79690(16) 0.43152(16) 0.0362(4) Uani 1 1 d . . .
F14 F 1.14134(10) 0.72113(11) 0.45913(11) 0.0527(3) Uani 1 1 d . . .
C15 C 1.05005(15) 0.84994(16) 0.33123(16) 0.0348(4) Uani 1 1 d . . .
F15 F 1.13258(10) 0.82954(11) 0.26146(10) 0.0490(3) Uani 1 1 d . . .
C16 C 0.95939(14) 0.92506(15) 0.30168(14) 0.0298(3) Uani 1 1 d . . .
F16 F 0.95906(9) 0.97248(10) 0.20182(9) 0.0411(3) Uani 1 1 d . . .
S21 S 0.41762(4) 0.99315(4) 0.34967(4) 0.03502(11) Uani 1 1 d . . .
S22 S 0.45310(4) 0.96438(4) 0.18759(4) 0.03344(11) Uani 1 1 d . . .
N21 N 0.50828(13) 0.89532(13) 0.40053(11) 0.0311(3) Uani 1 1 d . . .
N22 N 0.54874(12) 0.86293(12) 0.21828(11) 0.0291(3) Uani 1 1 d . . .
C20 C 0.56562(13) 0.84026(13) 0.32600(12) 0.0243(3) Uani 1 1 d . . .
C21 C 0.64994(13) 0.74888(13) 0.36229(12) 0.0243(3) Uani 1 1 d . . .
C22 C 0.65445(14) 0.70632(14) 0.46906(13) 0.0278(3) Uani 1 1 d . . .
H22 H 0.6025 0.7355 0.5191 0.033 Uiso 1 1 calc R . .
C23 C 0.73441(15) 0.62168(15) 0.50246(14) 0.0325(3) Uani 1 1 d . . .
H23 H 0.7370 0.5928 0.5752 0.039 Uiso 1 1 calc R . .
C24 C 0.81092(16) 0.57894(15) 0.42976(15) 0.0347(4) Uani 1 1 d . . .
H24 H 0.8660 0.5212 0.4528 0.042 Uiso 1 1 calc R . .
C25 C 0.80657(15) 0.62096(16) 0.32332(14) 0.0328(4) Uani 1 1 d . . .
H25 H 0.8587 0.5915 0.2736 0.039 Uiso 1 1 calc R . .
C26 C 0.72660(14) 0.70565(14) 0.28907(13) 0.0278(3) Uani 1 1 d . . .
H26 H 0.7240 0.7341 0.2162 0.033 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
S12 N12 1.6274(15) . ?
S12 S11 2.0967(7) . ?
S11 N11 1.6286(14) . ?
N12 C10 1.334(2) . ?
N11 C10 1.337(2) . ?
C10 C11 1.487(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.398(2) . ?
C12 F12 1.3362(19) . ?
C12 C13 1.381(2) . ?
C13 F13 1.332(2) . ?
C13 C14 1.378(3) . ?
C14 F14 1.3370(19) . ?
C14 C15 1.372(3) . ?
C15 F15 1.343(2) . ?
C15 C16 1.381(2) . ?
C16 F16 1.342(2) . ?
S21 N21 1.6311(15) . ?
S21 S22 2.0842(6) . ?
S22 N22 1.6356(14) . ?
N21 C20 1.334(2) . ?
N22 C20 1.341(2) . ?
C20 C21 1.482(2) . ?
C21 C22 1.395(2) . ?
C21 C26 1.398(2) . ?
C22 C23 1.385(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 H26 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
N12 S12 S11 94.51(6) . . ?
N11 S11 S12 94.24(6) . . ?
C10 N12 S12 114.18(12) . . ?
C10 N11 S11 114.28(12) . . ?
N12 C10 N11 122.80(15) . . ?
N12 C10 C11 118.41(14) . . ?
N11 C10 C11 118.80(14) . . ?
C12 C11 C16 115.55(15) . . ?
C12 C11 C10 122.26(15) . . ?
C16 C11 C10 122.19(15) . . ?
F12 C12 C13 115.85(15) . . ?
F12 C12 C11 121.60(15) . . ?
C13 C12 C11 122.55(16) . . ?
F13 C13 C14 120.23(16) . . ?
F13 C13 C12 119.76(17) . . ?
C14 C13 C12 120.01(17) . . ?
F14 C14 C15 120.55(17) . . ?
F14 C14 C13 120.19(18) . . ?
C15 C14 C13 119.26(16) . . ?
F15 C15 C14 120.17(16) . . ?
F15 C15 C16 119.59(17) . . ?
C14 C15 C16 120.24(16) . . ?
F16 C16 C15 116.56(15) . . ?
F16 C16 C11 121.09(15) . . ?
C15 C16 C11 122.35(16) . . ?
N21 S21 S22 94.56(5) . . ?
N22 S22 S21 94.61(5) . . ?
C20 N21 S21 114.36(12) . . ?
C20 N22 S22 113.93(11) . . ?
N21 C20 N22 122.54(15) . . ?
N21 C20 C21 119.31(14) . . ?
N22 C20 C21 118.13(13) . . ?
C22 C21 C26 119.64(15) . . ?
C22 C21 C20 120.71(14) . . ?
C26 C21 C20 119.65(14) . . ?
C23 C22 C21 120.24(15) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.12(15) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.81(16) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.46(16) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 119.72(15) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?

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
N12 S12 S11 N11 0.37(8) . . . . ?
S11 S12 N12 C10 -0.76(13) . . . . ?
S12 S11 N11 C10 0.07(13) . . . . ?
S12 N12 C10 N11 1.0(2) . . . . ?
S12 N12 C10 C11 -178.88(11) . . . . ?
S11 N11 C10 N12 -0.7(2) . . . . ?
S11 N11 C10 C11 179.24(12) . . . . ?
N12 C10 C11 C12 -160.74(16) . . . . ?
N11 C10 C11 C12 19.3(2) . . . . ?
N12 C10 C11 C16 19.8(2) . . . . ?
N11 C10 C11 C16 -160.18(16) . . . . ?
C16 C11 C12 F12 179.45(14) . . . . ?
C10 C11 C12 F12 -0.1(2) . . . . ?
C16 C11 C12 C13 -1.3(2) . . . . ?
C10 C11 C12 C13 179.18(15) . . . . ?
F12 C12 C13 F13 -0.2(2) . . . . ?
C11 C12 C13 F13 -179.54(16) . . . . ?
F12 C12 C13 C14 -179.81(16) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
F13 C13 C14 F14 1.5(3) . . . . ?
C12 C13 C14 F14 -178.90(16) . . . . ?
F13 C13 C14 C15 -178.73(16) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
F14 C14 C15 F15 -2.7(3) . . . . ?
C13 C14 C15 F15 177.59(16) . . . . ?
F14 C14 C15 C16 177.67(15) . . . . ?
C13 C14 C15 C16 -2.1(3) . . . . ?
F15 C15 C16 F16 1.0(2) . . . . ?
C14 C15 C16 F16 -179.36(15) . . . . ?
F15 C15 C16 C11 -177.99(15) . . . . ?
C14 C15 C16 C11 1.7(3) . . . . ?
C12 C11 C16 F16 -178.92(14) . . . . ?
C10 C11 C16 F16 0.6(2) . . . . ?
C12 C11 C16 C15 0.0(2) . . . . ?
C10 C11 C16 C15 179.55(15) . . . . ?
N21 S21 S22 N22 -0.15(8) . . . . ?
S22 S21 N21 C20 0.45(13) . . . . ?
S21 S22 N22 C20 -0.17(12) . . . . ?
S21 N21 C20 N22 -0.7(2) . . . . ?
S21 N21 C20 C21 -179.62(11) . . . . ?
S22 N22 C20 N21 0.6(2) . . . . ?
S22 N22 C20 C21 179.48(11) . . . . ?
N21 C20 C21 C22 11.5(2) . . . . ?
N22 C20 C21 C22 -167.46(15) . . . . ?
N21 C20 C21 C26 -167.88(15) . . . . ?
N22 C20 C21 C26 13.2(2) . . . . ?
C26 C21 C22 C23 0.0(2) . . . . ?
C20 C21 C22 C23 -179.37(15) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C22 C21 C26 C25 -0.1(2) . . . . ?
C20 C21 C26 C25 179.26(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        32.07
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.065


