# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014


data_[(S)-5]2AsF6
_publ_requested_journal          test
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 As F6 S16'
_chemical_formula_sum            'C28 H32 As F6 S16'
_chemical_formula_weight         1070.42
_chemical_absolute_configuration syn

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'
As As 0.0499 2.0058 '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   P1
_symmetry_space_group_name_Hall  P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.91660(10)
_cell_length_b                   8.1526(5)
_cell_length_c                   19.4288(11)
_cell_angle_alpha                83.250(5)
_cell_angle_beta                 84.511(3)
_cell_angle_gamma                71.107(3)
_cell_volume                     1027.41(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1230
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.50

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             543
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830182
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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 Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8082
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5469
_reflns_number_gt                4552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0381P)²+1.3727P] 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   0.033(17)
_refine_ls_number_reflns         5469
_refine_ls_number_parameters     460
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.004

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
S1A S -0.1009(3) 0.9354(3) 0.90939(12) 0.0383(6) Uani 1 1 d . . .
S2A S 0.4135(3) 0.7867(3) 0.94642(13) 0.0451(7) Uani 1 1 d . . .
S3A S 0.0544(3) 1.0226(3) 0.76741(12) 0.0399(6) Uani 1 1 d . . .
S4A S 0.4889(3) 0.8880(3) 0.79871(12) 0.0362(6) Uani 1 1 d . . .
S5A S 0.1714(3) 1.1839(3) 0.61721(12) 0.0419(6) Uani 1 1 d . . .
S6A S 0.6076(4) 1.0540(3) 0.64565(13) 0.0417(6) Uani 1 1 d . . .
S7A S 0.2337(4) 1.3728(3) 0.48177(14) 0.0468(7) Uani 1 1 d . . .
S8A S 0.7499(4) 1.2131(3) 0.51554(14) 0.0513(7) Uani 1 1 d . . .
C1A C -0.1702(15) 0.9132(12) 1.0480(5) 0.048(3) Uani 1 1 d . . .
H1A1 H -0.2893 1.0123 1.0397 0.072 Uiso 1 1 calc R . .
H1A2 H -0.1269 0.9118 1.0936 0.072 Uiso 1 1 calc R . .
H1A3 H -0.2026 0.8085 1.0446 0.072 Uiso 1 1 calc R . .
C2A C 0.2752(16) 0.7498(13) 1.0779(5) 0.058(3) Uani 1 1 d . . .
H2A1 H 0.3981 0.6521 1.0812 0.087 Uiso 1 1 calc R . .
H2A2 H 0.1730 0.7305 1.1120 0.087 Uiso 1 1 calc R . .
H2A3 H 0.3037 0.8534 1.0859 0.087 Uiso 1 1 calc R . .
C3A C -0.0015(11) 0.9238(10) 0.9950(4) 0.0344(17) Uani 1 1 d . . .
H3A H 0.0281 1.0321 0.9986 0.041 Uiso 1 1 calc R . .
C4A C 0.1959(10) 0.7712(9) 1.0049(3) 0.0347(16) Uani 1 1 d . . .
H4A H 0.1681 0.6641 0.9977 0.042 Uiso 1 1 calc R . .
C5A C 0.1107(13) 0.9345(9) 0.8533(4) 0.026(2) Uani 1 1 d . . .
C6A C 0.3074(14) 0.8730(10) 0.8686(4) 0.031(2) Uani 1 1 d . . .
C7A C 0.3076(13) 1.0007(10) 0.7388(5) 0.033(2) Uani 1 1 d . . .
C8A C 0.3564(13) 1.0713(10) 0.6757(5) 0.032(2) Uani 1 1 d . . .
C9A C 0.3441(14) 1.2454(11) 0.5545(5) 0.036(2) Uani 1 1 d . . .
C10A C 0.5421(13) 1.1853(10) 0.5681(5) 0.031(2) Uani 1 1 d . . .
C12A C 0.6382(10) 1.3458(9) 0.4391(4) 0.0353(16) Uani 1 1 d . . .
H12A H 0.6011 1.4687 0.4475 0.042 Uiso 1 1 calc R . .
C13A C 0.3721(15) 1.4154(11) 0.3497(5) 0.046(3) Uani 1 1 d . . .
H13A H 0.2548 1.3884 0.3380 0.070 Uiso 1 1 calc R . .
H13B H 0.4780 1.3864 0.3133 0.070 Uiso 1 1 calc R . .
H13C H 0.3344 1.5375 0.3552 0.070 Uiso 1 1 calc R . .
C14A C 0.8126(14) 1.3067(14) 0.3816(5) 0.057(3) Uani 1 1 d . . .
H14A H 0.9298 1.3280 0.3967 0.086 Uiso 1 1 calc R . .
H14B H 0.7680 1.3808 0.3401 0.086 Uiso 1 1 calc R . .
H14C H 0.8485 1.1871 0.3723 0.086 Uiso 1 1 calc R . .
S1B S 0.0145(4) 0.5103(3) 0.77960(15) 0.0527(8) Uani 1 1 d . . .
S2B S 0.5298(4) 0.3651(3) 0.81340(15) 0.0517(7) Uani 1 1 d . . .
S3B S 0.1496(3) 0.6761(3) 0.64898(13) 0.0414(6) Uani 1 1 d . . .
S4B S 0.5853(3) 0.5509(3) 0.67810(12) 0.0411(6) Uani 1 1 d . . .
S5B S 0.2665(3) 0.8363(3) 0.49617(12) 0.0409(6) Uani 1 1 d . . .
S6B S 0.7011(3) 0.7125(3) 0.52711(12) 0.0370(6) Uani 1 1 d . . .
S7B S 0.3431(4) 0.9462(3) 0.34781(13) 0.0409(6) Uani 1 1 d . . .
S8B S 0.8570(4) 0.7938(3) 0.38704(13) 0.0480(7) Uani 1 1 d . . .
C1B C -0.0509(15) 0.4344(12) 0.9146(6) 0.053(3) Uani 1 1 d . . .
H1B1 H -0.1745 0.5314 0.9110 0.079 Uiso 1 1 calc R . .
H1B2 H -0.0093 0.4153 0.9614 0.079 Uiso 1 1 calc R . .
H1B3 H -0.0749 0.3321 0.9025 0.079 Uiso 1 1 calc R . .
C2B C 0.3962(16) 0.2915(14) 0.9424(5) 0.063(3) Uani 1 1 d . . .
H2B1 H 0.5232 0.1977 0.9430 0.095 Uiso 1 1 calc R . .
H2B2 H 0.2970 0.2599 0.9746 0.095 Uiso 1 1 calc R . .
H2B3 H 0.4172 0.3940 0.9557 0.095 Uiso 1 1 calc R . .
C3B C 0.1177(11) 0.4734(9) 0.8652(4) 0.0387(17) Uani 1 1 d . . .
H3B H 0.1370 0.5809 0.8765 0.046 Uiso 1 1 calc R . .
C4B C 0.3186(11) 0.3278(9) 0.8697(4) 0.0362(18) Uani 1 1 d . . .
H4B H 0.2974 0.2220 0.8574 0.043 Uiso 1 1 calc R . .
C5B C 0.2179(15) 0.5464(10) 0.7264(5) 0.037(2) Uani 1 1 d . . .
C6B C 0.4184(13) 0.4878(10) 0.7398(4) 0.030(2) Uani 1 1 d . . .
C7B C 0.4008(14) 0.6595(10) 0.6197(5) 0.038(2) Uani 1 1 d . . .
C8B C 0.4501(15) 0.7261(10) 0.5548(5) 0.035(2) Uani 1 1 d . . .
C9B C 0.4434(14) 0.8548(10) 0.4293(5) 0.033(2) Uani 1 1 d . . .
C10B C 0.6438(15) 0.7991(10) 0.4426(5) 0.036(2) Uani 1 1 d . . .
C11A C 0.4492(11) 1.3117(9) 0.4168(4) 0.0361(18) Uani 1 1 d . . .
H11A H 0.4835 1.1874 0.4111 0.043 Uiso 1 1 calc R . .
C11B C 0.5622(10) 0.8504(9) 0.2878(3) 0.0380(17) Uani 1 1 d . . .
H11B H 0.5897 0.7242 0.2908 0.046 Uiso 1 1 calc R . .
C12B C 0.7534(12) 0.8878(10) 0.3027(4) 0.0367(17) Uani 1 1 d . . .
H12B H 0.7255 1.0142 0.2993 0.044 Uiso 1 1 calc R . .
C13B C 0.4916(15) 0.9287(13) 0.2174(5) 0.052(3) Uani 1 1 d . . .
H13D H 0.3734 0.8986 0.2089 0.079 Uiso 1 1 calc R . .
H13E H 0.5992 0.8848 0.1828 0.079 Uiso 1 1 calc R . .
H13F H 0.4569 1.0531 0.2152 0.079 Uiso 1 1 calc R . .
C14B C 0.9365(16) 0.8086(14) 0.2533(6) 0.055(3) Uani 1 1 d . . .
H14D H 1.0527 0.8377 0.2648 0.083 Uiso 1 1 calc R . .
H14E H 0.9042 0.8539 0.2064 0.083 Uiso 1 1 calc R . .
H14F H 0.9680 0.6843 0.2575 0.083 Uiso 1 1 calc R . .
F1 F 1.0408(18) 0.344(2) 0.2032(8) 0.306(11) Uani 1 1 d . . .
F2 F 0.7460(17) 0.2434(16) 0.1905(8) 0.215(6) Uani 1 1 d . . .
F3 F 0.7151(17) 0.5074(14) 0.1908(6) 0.181(5) Uani 1 1 d . . .
F4 F 0.931(3) 0.5020(15) 0.0989(7) 0.303(10) Uani 1 1 d . . .
F5 F 0.7438(16) 0.3612(14) 0.0809(5) 0.155(4) Uani 1 1 d . . .
F6 F 1.0541(16) 0.1842(12) 0.1141(7) 0.188(6) Uani 1 1 d . . .
As1 As 0.8928(3) 0.34935(16) 0.14918(9) 0.0577(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
S1A C5A 1.737(9) . ?
S1A C3A 1.841(8) . ?
S2A C6A 1.717(9) . ?
S2A C4A 1.826(7) . ?
S3A C7A 1.744(9) . ?
S3A C5A 1.765(8) . ?
S4A C7A 1.747(9) . ?
S4A C6A 1.780(9) . ?
S5A C8A 1.744(9) . ?
S5A C9A 1.769(9) . ?
S6A C8A 1.746(9) . ?
S6A C10A 1.748(9) . ?
S7A C9A 1.735(10) . ?
S7A C11A 1.836(8) . ?
S8A C10A 1.743(9) . ?
S8A C12A 1.810(7) . ?
C1A C3A 1.498(12) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2A C4A 1.540(12) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A C4A 1.531(10) . ?
C3A H3A 0.9800 . ?
C4A H4A 0.9800 . ?
C5A C6A 1.338(11) . ?
C7A C8A 1.353(11) . ?
C9A C10A 1.338(12) . ?
C12A C11A 1.532(9) . ?
C12A C14A 1.542(11) . ?
C12A H12A 0.9800 . ?
C13A C11A 1.510(11) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
S1B C5B 1.747(10) . ?
S1B C3B 1.827(8) . ?
S2B C6B 1.737(9) . ?
S2B C4B 1.824(7) . ?
S3B C7B 1.743(10) . ?
S3B C5B 1.744(9) . ?
S4B C6B 1.735(9) . ?
S4B C7B 1.735(9) . ?
S5B C9B 1.725(9) . ?
S5B C8B 1.736(9) . ?
S6B C10B 1.738(9) . ?
S6B C8B 1.740(10) . ?
S7B C9B 1.772(9) . ?
S7B C11B 1.837(7) . ?
S8B C10B 1.734(10) . ?
S8B C12B 1.833(8) . ?
C1B C3B 1.529(11) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2B C4B 1.522(12) . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C3B C4B 1.509(10) . ?
C3B H3B 0.9800 . ?
C4B H4B 0.9800 . ?
C5B C6B 1.352(12) . ?
C7B C8B 1.370(11) . ?
C9B C10B 1.353(12) . ?
C11A H11A 0.9800 . ?
C11B C13B 1.497(11) . ?
C11B C12B 1.510(10) . ?
C11B H11B 0.9800 . ?
C12B C14B 1.526(12) . ?
C12B H12B 0.9800 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
F1 As1 1.522(11) . ?
F2 As1 1.634(8) . ?
F3 As1 1.690(8) . ?
F4 As1 1.564(8) . ?
F5 As1 1.732(9) . ?
F6 As1 1.618(8) . ?

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
C5A S1A C3A 102.3(4) . . ?
C6A S2A C4A 104.0(4) . . ?
C7A S3A C5A 95.2(4) . . ?
C7A S4A C6A 95.6(4) . . ?
C8A S5A C9A 95.3(4) . . ?
C8A S6A C10A 95.4(4) . . ?
C9A S7A C11A 100.4(4) . . ?
C10A S8A C12A 104.7(4) . . ?
C3A C1A H1A1 109.5 . . ?
C3A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C3A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C4A C2A H2A1 109.5 . . ?
C4A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C4A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A C4A 113.0(6) . . ?
C1A C3A S1A 106.6(6) . . ?
C4A C3A S1A 111.7(5) . . ?
C1A C3A H3A 108.5 . . ?
C4A C3A H3A 108.5 . . ?
S1A C3A H3A 108.5 . . ?
C3A C4A C2A 113.0(6) . . ?
C3A C4A S2A 114.9(5) . . ?
C2A C4A S2A 104.0(5) . . ?
C3A C4A H4A 108.2 . . ?
C2A C4A H4A 108.2 . . ?
S2A C4A H4A 108.2 . . ?
C6A C5A S1A 126.9(6) . . ?
C6A C5A S3A 118.0(6) . . ?
S1A C5A S3A 115.1(5) . . ?
C5A C6A S2A 129.9(7) . . ?
C5A C6A S4A 115.8(6) . . ?
S2A C6A S4A 114.2(5) . . ?
C8A C7A S3A 121.8(7) . . ?
C8A C7A S4A 123.3(7) . . ?
S3A C7A S4A 114.9(5) . . ?
C7A C8A S5A 122.2(7) . . ?
C7A C8A S6A 123.0(7) . . ?
S5A C8A S6A 114.8(5) . . ?
C10A C9A S7A 128.3(7) . . ?
C10A C9A S5A 116.6(7) . . ?
S7A C9A S5A 115.1(5) . . ?
C9A C10A S8A 127.8(7) . . ?
C9A C10A S6A 117.7(7) . . ?
S8A C10A S6A 114.5(5) . . ?
C11A C12A C14A 110.7(6) . . ?
C11A C12A S8A 115.1(5) . . ?
C14A C12A S8A 104.7(6) . . ?
C11A C12A H12A 108.7 . . ?
C14A C12A H12A 108.7 . . ?
S8A C12A H12A 108.7 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C5B S1B C3B 101.3(4) . . ?
C6B S2B C4B 105.4(4) . . ?
C7B S3B C5B 94.5(5) . . ?
C6B S4B C7B 95.5(5) . . ?
C9B S5B C8B 94.3(4) . . ?
C10B S6B C8B 94.8(4) . . ?
C9B S7B C11B 101.4(4) . . ?
C10B S8B C12B 104.8(4) . . ?
C3B C1B H1B1 109.5 . . ?
C3B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C3B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C4B C2B H2B1 109.5 . . ?
C4B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C4B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C4B C3B C1B 112.3(6) . . ?
C4B C3B S1B 113.0(5) . . ?
C1B C3B S1B 104.2(6) . . ?
C4B C3B H3B 109.1 . . ?
C1B C3B H3B 109.1 . . ?
S1B C3B H3B 109.1 . . ?
C3B C4B C2B 112.3(6) . . ?
C3B C4B S2B 115.2(5) . . ?
C2B C4B S2B 104.8(6) . . ?
C3B C4B H4B 108.1 . . ?
C2B C4B H4B 108.1 . . ?
S2B C4B H4B 108.1 . . ?
C6B C5B S3B 117.7(7) . . ?
C6B C5B S1B 127.0(7) . . ?
S3B C5B S1B 115.3(5) . . ?
C5B C6B S4B 116.6(7) . . ?
C5B C6B S2B 128.0(7) . . ?
S4B C6B S2B 115.3(5) . . ?
C8B C7B S4B 122.1(7) . . ?
C8B C7B S3B 122.5(7) . . ?
S4B C7B S3B 115.4(6) . . ?
C7B C8B S5B 122.5(7) . . ?
C7B C8B S6B 121.8(7) . . ?
S5B C8B S6B 115.6(5) . . ?
C10B C9B S5B 118.4(7) . . ?
C10B C9B S7B 125.6(7) . . ?
S5B C9B S7B 116.0(5) . . ?
C9B C10B S8B 129.7(7) . . ?
C9B C10B S6B 116.2(7) . . ?
S8B C10B S6B 114.1(6) . . ?
C13A C11A C12A 112.9(6) . . ?
C13A C11A S7A 105.8(6) . . ?
C12A C11A S7A 111.3(5) . . ?
C13A C11A H11A 108.9 . . ?
C12A C11A H11A 108.9 . . ?
S7A C11A H11A 108.9 . . ?
C13B C11B C12B 111.7(6) . . ?
C13B C11B S7B 104.5(6) . . ?
C12B C11B S7B 112.7(5) . . ?
C13B C11B H11B 109.3 . . ?
C12B C11B H11B 109.3 . . ?
S7B C11B H11B 109.3 . . ?
C11B C12B C14B 113.2(7) . . ?
C11B C12B S8B 115.4(5) . . ?
C14B C12B S8B 101.2(6) . . ?
C11B C12B H12B 108.9 . . ?
C14B C12B H12B 108.9 . . ?
S8B C12B H12B 108.9 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
F1 As1 F4 97.5(10) . . ?
F1 As1 F6 92.2(6) . . ?
F4 As1 F6 100.2(8) . . ?
F1 As1 F2 103.2(9) . . ?
F4 As1 F2 152.9(10) . . ?
F6 As1 F2 96.3(7) . . ?
F1 As1 F3 88.0(6) . . ?
F4 As1 F3 85.4(8) . . ?
F6 As1 F3 174.3(8) . . ?
F2 As1 F3 78.1(6) . . ?
F1 As1 F5 173.6(9) . . ?
F4 As1 F5 77.3(7) . . ?
F6 As1 F5 85.2(5) . . ?
F2 As1 F5 82.9(6) . . ?
F3 As1 F5 95.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 976361'

#===END

data_[(R)-5]2AsF6
_publ_requested_journal          test
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 As F6 S16'
_chemical_formula_sum            'C28 H32 As F6 S16'
_chemical_formula_weight         1070.42
_chemical_absolute_configuration syn

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'
As As 0.0499 2.0058 '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   P1
_symmetry_space_group_name_Hall  P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.9129(5)
_cell_length_b                   8.1497(3)
_cell_length_c                   19.4274(9)
_cell_angle_alpha                83.261(5)
_cell_angle_beta                 84.544(5)
_cell_angle_gamma                71.107(4)
_cell_volume                     1026.48(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4773
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             543
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.799746
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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 Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8786
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6157
_reflns_number_gt                5430
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0431P)²+0.9844P] 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   0.030(13)
_refine_ls_number_reflns         6157
_refine_ls_number_parameters     460
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.455
_refine_ls_shift/su_mean         0.029

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
S1A S 1.1014(3) 0.06513(19) 0.09061(9) 0.0378(4) Uani 1 1 d . . .
S2A S 0.5856(3) 0.2132(2) 0.05370(9) 0.0453(5) Uani 1 1 d . . .
S3A S 0.9455(3) -0.02262(19) 0.23256(9) 0.0396(4) Uani 1 1 d . . .
S4A S 0.5115(3) 0.11168(18) 0.20113(8) 0.0366(4) Uani 1 1 d . . .
S5A S 0.8282(3) -0.1836(2) 0.38277(9) 0.0407(4) Uani 1 1 d . . .
S6A S 0.3914(3) -0.0537(2) 0.35442(9) 0.0407(4) Uani 1 1 d . . .
S7A S 0.7661(3) -0.3725(2) 0.51843(10) 0.0476(5) Uani 1 1 d . . .
S8A S 0.2508(3) -0.2133(2) 0.48439(11) 0.0515(5) Uani 1 1 d . . .
C5A C 0.8933(10) 0.0672(6) 0.1475(3) 0.0310(15) Uani 1 1 d . . .
C6A C 0.6915(11) 0.1263(7) 0.1327(3) 0.0334(16) Uani 1 1 d . . .
C7A C 0.6941(10) -0.0004(7) 0.2612(3) 0.0340(16) Uani 1 1 d . . .
C8A C 0.6438(11) -0.0705(7) 0.3242(3) 0.0340(15) Uani 1 1 d . . .
C9A C 0.6577(11) -0.2448(7) 0.4454(4) 0.0346(16) Uani 1 1 d . . .
C10A C 0.4578(10) -0.1838(7) 0.4324(3) 0.0317(16) Uani 1 1 d . . .
C1A C 1.1715(11) 0.0861(9) -0.0472(4) 0.0466(19) Uani 1 1 d . . .
H1A1 H 1.2900 -0.0135 -0.0386 0.070 Uiso 1 1 calc R . .
H1A2 H 1.2038 0.1903 -0.0429 0.070 Uiso 1 1 calc R . .
H1A3 H 1.1306 0.0887 -0.0933 0.070 Uiso 1 1 calc R . .
C2A C 0.7262(13) 0.2492(9) -0.0772(4) 0.055(2) Uani 1 1 d . . .
H2A1 H 0.6054 0.3489 -0.0811 0.082 Uiso 1 1 calc R . .
H2A2 H 0.6938 0.1467 -0.0844 0.082 Uiso 1 1 calc R . .
H2A3 H 0.8298 0.2647 -0.1115 0.082 Uiso 1 1 calc R . .
C3A C 0.9987(8) 0.0748(7) 0.0049(3) 0.0312(11) Uani 1 1 d . . .
H3A H 0.9685 -0.0332 0.0012 0.037 Uiso 1 1 calc R . .
C4A C 0.8049(8) 0.2288(6) -0.0049(2) 0.0337(11) Uani 1 1 d . . .
H4A H 0.8342 0.3353 0.0023 0.040 Uiso 1 1 calc R . .
C11A C 0.5516(8) -0.3105(6) 0.5828(3) 0.0349(12) Uani 1 1 d . . .
H11A H 0.5177 -0.1863 0.5886 0.042 Uiso 1 1 calc R . .
C12A C 0.3617(8) -0.3452(6) 0.5618(3) 0.0331(11) Uani 1 1 d . . .
H12A H 0.4000 -0.4681 0.5532 0.040 Uiso 1 1 calc R . .
C13A C 0.6270(12) -0.4160(9) 0.6507(4) 0.0476(19) Uani 1 1 d . . .
H13A H 0.7459 -0.3915 0.6626 0.071 Uiso 1 1 calc R . .
H13B H 0.6616 -0.5379 0.6453 0.071 Uiso 1 1 calc R . .
H13C H 0.5210 -0.3850 0.6870 0.071 Uiso 1 1 calc R . .
C14A C 0.1862(13) -0.3086(11) 0.6177(4) 0.056(2) Uani 1 1 d . . .
H14A H 0.0717 -0.3330 0.6020 0.084 Uiso 1 1 calc R . .
H14B H 0.1463 -0.1885 0.6268 0.084 Uiso 1 1 calc R . .
H14C H 0.2304 -0.3813 0.6596 0.084 Uiso 1 1 calc R . .
S1B S 0.9865(3) 0.4894(2) 0.22006(10) 0.0510(5) Uani 1 1 d . . .
S2B S 0.4702(3) 0.6353(2) 0.18657(10) 0.0493(5) Uani 1 1 d . . .
S3B S 0.8498(3) 0.3246(2) 0.35103(9) 0.0415(4) Uani 1 1 d . . .
S4B S 0.4140(3) 0.4493(2) 0.32188(9) 0.0415(4) Uani 1 1 d . . .
S5B S 0.7340(3) 0.1635(2) 0.50359(8) 0.0396(4) Uani 1 1 d . . .
S6B S 0.2987(3) 0.28751(18) 0.47283(8) 0.0357(4) Uani 1 1 d . . .
S7B S 0.6568(3) 0.05458(19) 0.65225(9) 0.0393(4) Uani 1 1 d . . .
S8B S 0.1432(3) 0.2075(2) 0.61308(10) 0.0482(5) Uani 1 1 d . . .
C5B C 0.7844(11) 0.4539(7) 0.2735(4) 0.0375(17) Uani 1 1 d . . .
C6B C 0.5822(11) 0.5117(7) 0.2605(3) 0.0320(15) Uani 1 1 d . . .
C7B C 0.6008(10) 0.3411(7) 0.3800(3) 0.0330(15) Uani 1 1 d . . .
C8B C 0.5508(11) 0.2736(7) 0.4444(3) 0.0349(16) Uani 1 1 d . . .
C9B C 0.5566(10) 0.1454(6) 0.5716(3) 0.0285(14) Uani 1 1 d . . .
C10B C 0.3591(10) 0.2020(7) 0.5581(3) 0.0299(15) Uani 1 1 d . . .
C1B C 1.0498(12) 0.5651(9) 0.0850(4) 0.051(2) Uani 1 1 d . . .
H1B1 H 1.1748 0.4698 0.0896 0.077 Uiso 1 1 calc R . .
H1B2 H 1.0708 0.6696 0.0962 0.077 Uiso 1 1 calc R . .
H1B3 H 1.0094 0.5807 0.0382 0.077 Uiso 1 1 calc R . .
C2B C 0.5985(13) 0.7074(10) 0.0575(4) 0.061(3) Uani 1 1 d . . .
H2B1 H 0.4708 0.8006 0.0573 0.091 Uiso 1 1 calc R . .
H2B2 H 0.5776 0.6041 0.0450 0.091 Uiso 1 1 calc R . .
H2B3 H 0.6960 0.7391 0.0246 0.091 Uiso 1 1 calc R . .
C3B C 0.8841(8) 0.5263(7) 0.1340(3) 0.0360(12) Uani 1 1 d . . .
H3B H 0.8647 0.4189 0.1227 0.043 Uiso 1 1 calc R . .
C4B C 0.6804(8) 0.6725(6) 0.1308(3) 0.0361(12) Uani 1 1 d . . .
H4B H 0.7012 0.7790 0.1426 0.043 Uiso 1 1 calc R . .
C11B C 0.4396(9) 0.1508(7) 0.7116(3) 0.0391(12) Uani 1 1 d . . .
H11B H 0.4128 0.2770 0.7086 0.047 Uiso 1 1 calc R . .
C12B C 0.2458(9) 0.1138(7) 0.6978(3) 0.0372(12) Uani 1 1 d . . .
H12B H 0.2734 -0.0126 0.7013 0.045 Uiso 1 1 calc R . .
C13B C 0.5124(12) 0.0710(10) 0.7829(4) 0.0522(18) Uani 1 1 d . . .
H13D H 0.6347 0.0965 0.7903 0.078 Uiso 1 1 calc R . .
H13E H 0.5409 -0.0529 0.7858 0.078 Uiso 1 1 calc R . .
H13F H 0.4078 0.1190 0.8178 0.078 Uiso 1 1 calc R . .
C14B C 0.0624(14) 0.1934(11) 0.7473(4) 0.060(2) Uani 1 1 d . . .
H14D H -0.0540 0.1645 0.7358 0.090 Uiso 1 1 calc R . .
H14E H 0.0312 0.3176 0.7431 0.090 Uiso 1 1 calc R . .
H14F H 0.0947 0.1479 0.7942 0.090 Uiso 1 1 calc R . .
F1 F 0.047(3) 0.5045(14) 0.9013(5) 0.294(9) Uani 1 1 d . . .
F2 F 0.2540(14) 0.6259(13) 0.9184(3) 0.172(4) Uani 1 1 d . . .
F3 F 0.2787(14) 0.4886(11) 0.8117(5) 0.191(5) Uani 1 1 d . . .
F4 F -0.0528(14) 0.6421(15) 0.7980(6) 0.241(7) Uani 1 1 d . . .
F5 F 0.2426(19) 0.7648(14) 0.8092(7) 0.235(6) Uani 1 1 d . . .
F6 F -0.0595(13) 0.8135(10) 0.8883(5) 0.176(4) Uani 1 1 d . . .
As1 As 0.1076(2) 0.65066(11) 0.85088(6) 0.05701(19) 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
S1A C5A 1.726(7) . ?
S1A C3A 1.856(5) . ?
S2A C6A 1.736(6) . ?
S2A C4A 1.837(6) . ?
S3A C7A 1.732(8) . ?
S3A C5A 1.748(6) . ?
S4A C7A 1.753(6) . ?
S4A C6A 1.754(7) . ?
S5A C8A 1.743(6) . ?
S5A C9A 1.756(7) . ?
S6A C10A 1.753(6) . ?
S6A C8A 1.754(8) . ?
S7A C9A 1.734(6) . ?
S7A C11A 1.825(6) . ?
S8A C10A 1.736(7) . ?
S8A C12A 1.820(5) . ?
C5A C6A 1.367(8) . ?
C7A C8A 1.352(9) . ?
C9A C10A 1.347(9) . ?
C1A C3A 1.509(10) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2A C4A 1.525(8) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A C4A 1.519(7) . ?
C3A H3A 0.9800 . ?
C4A H4A 0.9800 . ?
C11A C13A 1.524(8) . ?
C11A C12A 1.530(7) . ?
C11A H11A 0.9800 . ?
C12A C14A 1.527(9) . ?
C12A H12A 0.9800 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
S1B C5B 1.740(8) . ?
S1B C3B 1.832(5) . ?
S2B C6B 1.745(6) . ?
S2B C4B 1.813(6) . ?
S3B C7B 1.727(7) . ?
S3B C5B 1.742(7) . ?
S4B C6B 1.734(7) . ?
S4B C7B 1.740(6) . ?
S5B C8B 1.741(7) . ?
S5B C9B 1.742(7) . ?
S6B C8B 1.749(8) . ?
S6B C10B 1.755(6) . ?
S7B C9B 1.756(6) . ?
S7B C11B 1.822(6) . ?
S8B C10B 1.742(7) . ?
S8B C12B 1.836(5) . ?
C5B C6B 1.361(9) . ?
C7B C8B 1.366(9) . ?
C9B C10B 1.332(8) . ?
C1B C3B 1.508(9) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2B C4B 1.544(9) . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C3B C4B 1.523(7) . ?
C3B H3B 0.9800 . ?
C4B H4B 0.9800 . ?
C11B C13B 1.518(8) . ?
C11B C12B 1.519(8) . ?
C11B H11B 0.9800 . ?
C12B C14B 1.529(10) . ?
C12B H12B 0.9800 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
F1 As1 1.590(7) . ?
F2 As1 1.686(7) . ?
F3 As1 1.667(6) . ?
F4 As1 1.604(8) . ?
F5 As1 1.623(8) . ?
F6 As1 1.642(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
C5A S1A C3A 102.6(3) . . ?
C6A S2A C4A 104.2(3) . . ?
C7A S3A C5A 96.2(3) . . ?
C7A S4A C6A 95.1(3) . . ?
C8A S5A C9A 95.8(3) . . ?
C10A S6A C8A 95.4(3) . . ?
C9A S7A C11A 100.6(3) . . ?
C10A S8A C12A 105.0(3) . . ?
C6A C5A S1A 127.0(5) . . ?
C6A C5A S3A 116.2(5) . . ?
S1A C5A S3A 116.7(4) . . ?
C5A C6A S2A 128.7(5) . . ?
C5A C6A S4A 117.1(5) . . ?
S2A C6A S4A 114.2(4) . . ?
C8A C7A S3A 122.3(5) . . ?
C8A C7A S4A 122.7(5) . . ?
S3A C7A S4A 115.0(4) . . ?
C7A C8A S5A 121.9(5) . . ?
C7A C8A S6A 123.6(5) . . ?
S5A C8A S6A 114.5(4) . . ?
C10A C9A S7A 127.3(5) . . ?
C10A C9A S5A 116.7(5) . . ?
S7A C9A S5A 116.0(4) . . ?
C9A C10A S8A 128.3(5) . . ?
C9A C10A S6A 117.4(5) . . ?
S8A C10A S6A 114.3(4) . . ?
C3A C1A H1A1 109.5 . . ?
C3A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C3A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C4A C2A H2A1 109.5 . . ?
C4A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C4A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A C4A 112.8(4) . . ?
C1A C3A S1A 104.6(4) . . ?
C4A C3A S1A 111.3(3) . . ?
C1A C3A H3A 109.3 . . ?
C4A C3A H3A 109.3 . . ?
S1A C3A H3A 109.3 . . ?
C3A C4A C2A 112.6(5) . . ?
C3A C4A S2A 114.3(3) . . ?
C2A C4A S2A 103.8(4) . . ?
C3A C4A H4A 108.7 . . ?
C2A C4A H4A 108.7 . . ?
S2A C4A H4A 108.7 . . ?
C13A C11A C12A 111.4(5) . . ?
C13A C11A S7A 106.0(4) . . ?
C12A C11A S7A 112.1(4) . . ?
C13A C11A H11A 109.1 . . ?
C12A C11A H11A 109.1 . . ?
S7A C11A H11A 109.1 . . ?
C14A C12A C11A 112.9(5) . . ?
C14A C12A S8A 104.6(4) . . ?
C11A C12A S8A 114.3(3) . . ?
C14A C12A H12A 108.2 . . ?
C11A C12A H12A 108.3 . . ?
S8A C12A H12A 108.3 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C5B S1B C3B 101.9(3) . . ?
C6B S2B C4B 105.3(3) . . ?
C7B S3B C5B 95.1(3) . . ?
C6B S4B C7B 94.6(3) . . ?
C8B S5B C9B 94.9(3) . . ?
C8B S6B C10B 94.5(3) . . ?
C9B S7B C11B 101.1(3) . . ?
C10B S8B C12B 104.4(3) . . ?
C6B C5B S1B 127.3(5) . . ?
C6B C5B S3B 116.5(5) . . ?
S1B C5B S3B 116.2(4) . . ?
C5B C6B S4B 117.5(5) . . ?
C5B C6B S2B 127.5(5) . . ?
S4B C6B S2B 115.0(4) . . ?
C8B C7B S3B 122.8(5) . . ?
C8B C7B S4B 121.3(5) . . ?
S3B C7B S4B 115.9(4) . . ?
C7B C8B S5B 122.4(6) . . ?
C7B C8B S6B 122.5(5) . . ?
S5B C8B S6B 115.0(4) . . ?
C10B C9B S5B 117.7(5) . . ?
C10B C9B S7B 126.1(5) . . ?
S5B C9B S7B 116.3(4) . . ?
C9B C10B S8B 130.0(5) . . ?
C9B C10B S6B 117.2(5) . . ?
S8B C10B S6B 112.8(4) . . ?
C3B C1B H1B1 109.5 . . ?
C3B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C3B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C4B C2B H2B1 109.5 . . ?
C4B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C4B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C1B C3B C4B 112.9(5) . . ?
C1B C3B S1B 104.7(4) . . ?
C4B C3B S1B 111.9(4) . . ?
C1B C3B H3B 109.1 . . ?
C4B C3B H3B 109.1 . . ?
S1B C3B H3B 109.1 . . ?
C3B C4B C2B 111.7(5) . . ?
C3B C4B S2B 116.1(4) . . ?
C2B C4B S2B 103.6(5) . . ?
C3B C4B H4B 108.4 . . ?
C2B C4B H4B 108.4 . . ?
S2B C4B H4B 108.4 . . ?
C13B C11B C12B 111.3(5) . . ?
C13B C11B S7B 104.1(4) . . ?
C12B C11B S7B 113.4(4) . . ?
C13B C11B H11B 109.3 . . ?
C12B C11B H11B 109.3 . . ?
S7B C11B H11B 109.3 . . ?
C11B C12B C14B 113.9(5) . . ?
C11B C12B S8B 114.6(4) . . ?
C14B C12B S8B 101.4(5) . . ?
C11B C12B H12B 108.8 . . ?
C14B C12B H12B 108.8 . . ?
S8B C12B H12B 108.8 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
F1 As1 F4 88.7(7) . . ?
F1 As1 F5 161.2(9) . . ?
F4 As1 F5 106.4(7) . . ?
F1 As1 F6 94.5(7) . . ?
F4 As1 F6 93.0(4) . . ?
F5 As1 F6 95.9(6) . . ?
F1 As1 F3 86.8(7) . . ?
F4 As1 F3 87.0(4) . . ?
F5 As1 F3 82.9(6) . . ?
F6 As1 F3 178.7(8) . . ?
F1 As1 F2 77.7(6) . . ?
F4 As1 F2 166.4(7) . . ?
F5 As1 F2 87.1(6) . . ?
F6 As1 F2 87.1(4) . . ?
F3 As1 F2 93.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 976362'

#===END

data_[(rac)-5]2AsF6
_publ_requested_journal          test
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 As F6 S16'
_chemical_formula_sum            'C28 H32 As F6 S16'
_chemical_formula_weight         1070.42

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'
As As 0.0499 2.0058 '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  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8912(3)
_cell_length_b                   8.1537(4)
_cell_length_c                   19.3920(6)
_cell_angle_alpha                83.680(3)
_cell_angle_beta                 84.452(4)
_cell_angle_gamma                70.835(3)
_cell_volume                     1020.84(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2889
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.50

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             543
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7658
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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 Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7160
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3702
_reflns_number_gt                3025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0463P)²+1.1181P] 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         3702
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
S1 S -0.46067(13) -0.07524(13) 0.79864(4) 0.0444(2) Uani 1 1 d . . .
S2 S -0.97874(13) 0.07353(14) 0.76236(4) 0.0457(2) Uani 1 1 d . . .
S3 S -0.38791(12) 0.02874(12) 0.65081(4) 0.0400(2) Uani 1 1 d . . .
S4 S -0.82431(12) 0.15629(12) 0.62050(4) 0.0390(2) Uani 1 1 d . . .
S5 S -0.27147(12) 0.18972(13) 0.49753(4) 0.0422(2) Uani 1 1 d . A .
S6 S -0.70983(12) 0.31771(13) 0.46979(4) 0.0424(2) Uani 1 1 d . A .
S7 S -0.13232(13) 0.34785(15) 0.36687(5) 0.0508(3) Uani 1 1 d . . .
S8 S -0.65098(13) 0.50418(13) 0.33427(4) 0.0477(2) Uani 1 1 d . . .
C1 C -0.6015(6) -0.0922(6) 0.92975(18) 0.0615(11) Uani 0.77 1 d P A 1
H1A H -0.4786 -0.1906 0.9342 0.092 Uiso 0.77 1 calc PR A 1
H1B H -0.7041 -0.1057 0.9650 0.092 Uiso 0.77 1 calc PR A 1
H1C H -0.5712 0.0124 0.9350 0.092 Uiso 0.77 1 calc PR A 1
C2 C -1.0507(6) 0.0589(6) 0.89904(18) 0.0553(10) Uani 0.77 1 d P A 1
H2A H -1.1704 0.1575 0.8896 0.083 Uiso 0.77 1 calc PR A 1
H2B H -1.0109 0.0607 0.9450 0.083 Uiso 0.77 1 calc PR A 1
H2C H -1.0815 -0.0465 0.8959 0.083 Uiso 0.77 1 calc PR A 1
C3 C -0.6817(8) -0.0807(8) 0.8583(2) 0.0424(12) Uani 0.77 1 d P A 1
H3 H -0.7095 -0.1893 0.8538 0.051 Uiso 0.77 1 calc PR A 1
C4 C -0.8751(7) 0.0670(7) 0.8461(2) 0.0417(10) Uani 0.77 1 d P A 1
H4 H -0.8478 0.1767 0.8489 0.050 Uiso 0.77 1 calc PR A 1
C1A C -0.6015(6) -0.0922(6) 0.92975(18) 0.0615(11) Uani 0.23 1 d P A 2
H1A1 H -0.4827 -0.0674 0.9418 0.092 Uiso 0.23 1 calc PR A 2
H1A2 H -0.5658 -0.2145 0.9244 0.092 Uiso 0.23 1 calc PR A 2
H1A3 H -0.7089 -0.0604 0.9660 0.092 Uiso 0.23 1 calc PR A 2
C2A C -1.0507(6) 0.0589(6) 0.89904(18) 0.0553(10) Uani 0.23 1 d P A 2
H2A1 H -1.1728 0.0319 0.8925 0.083 Uiso 0.23 1 calc PR A 2
H2A2 H -1.0781 0.1826 0.8917 0.083 Uiso 0.23 1 calc PR A 2
H2A3 H -1.0096 0.0195 0.9455 0.083 Uiso 0.23 1 calc PR A 2
C3A C -0.678(2) 0.014(2) 0.8604(7) 0.030(3) Uani 0.23 1 d P A 2
H3A H -0.7095 0.1394 0.8628 0.036 Uiso 0.23 1 calc PR A 2
C4A C -0.8713(17) -0.0357(18) 0.8450(6) 0.017(2) Uiso 0.23 1 d P A 2
H4A H -0.8444 -0.1619 0.8482 0.020 Uiso 0.23 1 calc PR A 2
C5 C -0.5667(5) 0.0122(4) 0.71938(15) 0.0321(7) Uani 1 1 d . A .
C6 C -0.7670(5) 0.0705(4) 0.70525(15) 0.0321(7) Uani 1 1 d . A .
C7 C -0.5714(5) 0.1381(4) 0.59187(15) 0.0342(7) Uani 1 1 d . A .
C8 C -0.5231(5) 0.2070(4) 0.52781(15) 0.0354(7) Uani 1 1 d . . .
C9 C -0.3387(5) 0.3181(4) 0.41985(16) 0.0349(7) Uani 1 1 d . A .
C10 C -0.5398(5) 0.3782(4) 0.40726(15) 0.0344(7) Uani 1 1 d . A .
C11 C -0.2468(9) 0.4801(8) 0.2896(3) 0.0324(12) Uani 0.66 1 d P B 1
H11 H -0.2849 0.6038 0.2973 0.039 Uiso 0.66 1 calc PR B 1
C12 C -0.4353(9) 0.4415(8) 0.2685(3) 0.0309(12) Uani 0.66 1 d P B 1
H12 H -0.3997 0.3177 0.2614 0.037 Uiso 0.66 1 calc PR B 1
C13 C -0.0686(6) 0.4350(6) 0.23297(19) 0.0537(10) Uani 0.66 1 d P B 1
H13A H 0.0470 0.4605 0.2474 0.081 Uiso 0.66 1 calc PR B 1
H13B H -0.1126 0.5031 0.1903 0.081 Uiso 0.66 1 calc PR B 1
H13C H -0.0295 0.3134 0.2260 0.081 Uiso 0.66 1 calc PR B 1
C14 C -0.5170(6) 0.5533(5) 0.20277(18) 0.0514(9) Uani 0.66 1 d P B 1
H14A H -0.6347 0.5275 0.1903 0.077 Uiso 0.66 1 calc PR B 1
H14B H -0.4117 0.5286 0.1656 0.077 Uiso 0.66 1 calc PR B 1
H14C H -0.5561 0.6742 0.2109 0.077 Uiso 0.66 1 calc PR B 1
C11A C -0.2361(19) 0.3887(19) 0.2835(6) 0.043(3) Uani 0.34 1 d P B 2
H11A H -0.2515 0.2809 0.2706 0.051 Uiso 0.34 1 calc PR B 2
C12A C -0.4374(19) 0.5307(19) 0.2777(6) 0.042(3) Uani 0.34 1 d P B 2
H12A H -0.4176 0.6400 0.2865 0.051 Uiso 0.34 1 calc PR B 2
C13A C -0.0686(6) 0.4350(6) 0.23297(19) 0.0537(10) Uani 0.34 1 d P B 2
H13D H 0.0595 0.3418 0.2363 0.081 Uiso 0.34 1 calc PR B 2
H13E H -0.0517 0.5402 0.2452 0.081 Uiso 0.34 1 calc PR B 2
H13F H -0.1103 0.4517 0.1862 0.081 Uiso 0.34 1 calc PR B 2
C14A C -0.5170(6) 0.5533(5) 0.20277(18) 0.0514(9) Uani 0.34 1 d P B 2
H14D H -0.6467 0.6451 0.2008 0.077 Uiso 0.34 1 calc PR B 2
H14E H -0.5342 0.4465 0.1926 0.077 Uiso 0.34 1 calc PR B 2
H14F H -0.4188 0.5821 0.1692 0.077 Uiso 0.34 1 calc PR B 2
F1 F -0.0979(12) 0.3651(7) 0.0473(3) 0.227(3) Uani 1 1 d . . .
F2 F -0.1781(6) 0.6628(6) 0.0374(3) 0.1620(19) Uani 1 1 d . . .
F3 F 0.1501(7) 0.4962(7) 0.0631(2) 0.1591(18) Uani 1 1 d . . .
As1 As 0.0000 0.5000 0.0000 0.05523(19) Uani 1 2 d S . .


_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 C5 1.743(3) . ?
S1 C3A 1.824(16) . ?
S1 C3 1.831(5) . ?
S2 C6 1.740(3) . ?
S2 C4 1.826(4) . ?
S2 C4A 1.842(12) . ?
S3 C7 1.737(3) . ?
S3 C5 1.748(3) . ?
S4 C7 1.740(3) . ?
S4 C6 1.743(3) . ?
S5 C8 1.741(3) . ?
S5 C9 1.746(3) . ?
S6 C8 1.741(3) . ?
S6 C10 1.749(3) . ?
S7 C9 1.739(3) . ?
S7 C11A 1.785(12) . ?
S7 C11 1.829(6) . ?
S8 C10 1.737(3) . ?
S8 C12A 1.806(12) . ?
S8 C12 1.837(6) . ?
C1 C3 1.524(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.523(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.492(7) . ?
C3 H3 0.9800 . ?
C4 H4 0.9800 . ?
C3A C4A 1.578(17) . ?
C3A H3A 0.9800 . ?
C4A H4A 0.9800 . ?
C5 C6 1.349(4) . ?
C7 C8 1.363(4) . ?
C9 C10 1.347(4) . ?
C11 C12 1.534(8) . ?
C11 C13 1.543(7) . ?
C11 H11 0.9800 . ?
C12 C14 1.523(7) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11A C12A 1.491(18) . ?
C11A H11A 0.9800 . ?
C12A H12A 0.9800 . ?
F1 As1 1.628(4) . ?
F2 As1 1.663(3) . ?
F3 As1 1.668(4) . ?
As1 F1 1.628(4) 2_565 ?
As1 F2 1.663(3) 2_565 ?
As1 F3 1.668(4) 2_565 ?

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
C5 S1 C3A 101.7(5) . . ?
C5 S1 C3 104.51(19) . . ?
C3A S1 C3 24.8(4) . . ?
C6 S2 C4 101.49(18) . . ?
C6 S2 C4A 105.5(4) . . ?
C4 S2 C4A 26.2(4) . . ?
C7 S3 C5 95.03(15) . . ?
C7 S4 C6 95.07(14) . . ?
C8 S5 C9 95.30(15) . . ?
C8 S6 C10 95.32(15) . . ?
C9 S7 C11A 101.0(4) . . ?
C9 S7 C11 105.1(2) . . ?
C11A S7 C11 23.8(4) . . ?
C10 S8 C12A 105.0(4) . . ?
C10 S8 C12 100.8(2) . . ?
C12A S8 C12 24.1(4) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 113.9(4) . . ?
C4 C3 S1 115.2(4) . . ?
C1 C3 S1 103.3(3) . . ?
C4 C3 H3 108.0 . . ?
C1 C3 H3 108.0 . . ?
S1 C3 H3 108.0 . . ?
C3 C4 C2 112.7(4) . . ?
C3 C4 S2 113.8(4) . . ?
C2 C4 S2 104.0(3) . . ?
C3 C4 H4 108.7 . . ?
C2 C4 H4 108.7 . . ?
S2 C4 H4 108.7 . . ?
C4A C3A S1 111.1(9) . . ?
C4A C3A H3A 112.3 . . ?
S1 C3A H3A 112.3 . . ?
C3A C4A S2 111.9(9) . . ?
C3A C4A H4A 112.6 . . ?
S2 C4A H4A 112.6 . . ?
C6 C5 S1 128.2(2) . . ?
C6 C5 S3 117.0(2) . . ?
S1 C5 S3 114.84(17) . . ?
C5 C6 S2 127.6(2) . . ?
C5 C6 S4 117.1(2) . . ?
S2 C6 S4 115.26(17) . . ?
C8 C7 S3 122.9(2) . . ?
C8 C7 S4 121.8(2) . . ?
S3 C7 S4 115.28(17) . . ?
C7 C8 S6 122.1(2) . . ?
C7 C8 S5 122.9(2) . . ?
S6 C8 S5 115.00(18) . . ?
C10 C9 S7 128.0(3) . . ?
C10 C9 S5 117.2(2) . . ?
S7 C9 S5 114.83(18) . . ?
C9 C10 S8 127.5(2) . . ?
C9 C10 S6 116.9(2) . . ?
S8 C10 S6 115.59(17) . . ?
C12 C11 C13 111.2(5) . . ?
C12 C11 S7 114.0(4) . . ?
C13 C11 S7 103.2(4) . . ?
C12 C11 H11 109.4 . . ?
C13 C11 H11 109.4 . . ?
S7 C11 H11 109.4 . . ?
C14 C12 C11 110.6(5) . . ?
C14 C12 S8 104.3(3) . . ?
C11 C12 S8 111.1(4) . . ?
C14 C12 H12 110.2 . . ?
C11 C12 H12 110.2 . . ?
S8 C12 H12 110.2 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12A C11A S7 115.6(9) . . ?
C12A C11A H11A 108.7 . . ?
S7 C11A H11A 108.7 . . ?
C11A C12A S8 116.9(9) . . ?
C11A C12A H12A 108.1 . . ?
S8 C12A H12A 108.1 . . ?
F1 As1 F1 180.0(4) . 2_565 ?
F1 As1 F2 91.6(3) . 2_565 ?
F1 As1 F2 88.4(3) 2_565 2_565 ?
F1 As1 F2 88.4(3) . . ?
F1 As1 F2 91.6(3) 2_565 . ?
F2 As1 F2 180.0(4) 2_565 . ?
F1 As1 F3 89.0(3) . 2_565 ?
F1 As1 F3 91.0(3) 2_565 2_565 ?
F2 As1 F3 87.0(2) 2_565 2_565 ?
F2 As1 F3 93.0(2) . 2_565 ?
F1 As1 F3 91.0(3) . . ?
F1 As1 F3 89.0(3) 2_565 . ?
F2 As1 F3 93.0(2) 2_565 . ?
F2 As1 F3 87.0(2) . . ?
F3 As1 F3 180.00(18) 2_565 . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 976363'

#===END

data_[(S)-5]2SbF6
_publ_requested_journal          test
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 F6 S16 Sb'
_chemical_formula_sum            'C28 H32 F6 S16 Sb'
_chemical_formula_weight         1117.25
_chemical_absolute_configuration syn

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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.8834(5)
_cell_length_b                   8.2494(4)
_cell_length_c                   19.4622(13)
_cell_angle_alpha                84.137(6)
_cell_angle_beta                 84.642(6)
_cell_angle_gamma                71.382(5)
_cell_volume                     1039.66(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4136
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.00

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             561
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.686954
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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 Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9646
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6734
_reflns_number_gt                5794
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0387P)²+1.0198P] 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   -0.05(2)
_refine_ls_number_reflns         6734
_refine_ls_number_parameters     460
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.638
_refine_ls_shift/su_mean         0.034

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
S1A S 0.0254(3) 0.5499(2) 0.32001(9) 0.0417(5) Uani 1 1 d . . .
S2A S 0.5392(3) 0.4011(3) 0.35796(11) 0.0543(6) Uani 1 1 d . . .
S3A S -0.0516(3) 0.4391(2) 0.46734(10) 0.0425(5) Uani 1 1 d . . .
S4A S 0.3842(3) 0.3181(2) 0.49748(9) 0.0392(4) Uani 1 1 d . . .
S5A S -0.1666(3) 0.2783(3) 0.61943(10) 0.0442(5) Uani 1 1 d . . .
S6A S 0.2710(3) 0.1576(3) 0.64673(10) 0.0442(5) Uani 1 1 d . . .
S7A S -0.2997(3) 0.1131(3) 0.74896(11) 0.0535(6) Uani 1 1 d . . .
S8A S 0.2183(3) -0.0284(3) 0.78014(12) 0.0553(6) Uani 1 1 d . . .
C1A C 0.1679(15) 0.5297(13) 0.1899(4) 0.060(2) Uani 1 1 d . . .
H1A1 H 0.0444 0.5046 0.1833 0.091 Uiso 1 1 calc R . .
H1A2 H 0.2714 0.4815 0.1546 0.091 Uiso 1 1 calc R . .
H1A3 H 0.1403 0.6518 0.1873 0.091 Uiso 1 1 calc R . .
C2A C 0.6209(15) 0.4039(13) 0.2240(5) 0.060(2) Uani 1 1 d . . .
H2A1 H 0.7389 0.4314 0.2353 0.090 Uiso 1 1 calc R . .
H2A2 H 0.5887 0.4476 0.1773 0.090 Uiso 1 1 calc R . .
H2A3 H 0.6500 0.2816 0.2280 0.090 Uiso 1 1 calc R . .
C3A C 0.2424(9) 0.4535(8) 0.2598(3) 0.0387(13) Uani 1 1 d . . .
H3A H 0.2661 0.3295 0.2624 0.046 Uiso 1 1 calc R . .
C4A C 0.4383(10) 0.4849(8) 0.2736(3) 0.0390(13) Uani 1 1 d . . .
H4A H 0.4138 0.6092 0.2693 0.047 Uiso 1 1 calc R . .
C5A C 0.1251(11) 0.4592(8) 0.3998(3) 0.0308(15) Uani 1 1 d . . .
C6A C 0.3236(12) 0.4041(9) 0.4136(3) 0.0360(17) Uani 1 1 d . . .
C7A C 0.1349(12) 0.3302(9) 0.5257(3) 0.0360(17) Uani 1 1 d . . .
C8A C 0.0837(12) 0.2635(9) 0.5901(4) 0.0400(18) Uani 1 1 d . . .
C9A C -0.0983(12) 0.1536(9) 0.6948(4) 0.0399(18) Uani 1 1 d . . .
C10A C 0.1068(11) 0.0940(9) 0.7089(4) 0.0361(16) Uani 1 1 d . . .
C11A C -0.1959(9) 0.0791(7) 0.8338(3) 0.0374(12) Uani 1 1 d . . .
H11A H -0.1764 0.1855 0.8455 0.045 Uiso 1 1 calc R . .
C12A C 0.0075(10) -0.0657(8) 0.8374(3) 0.0412(15) Uani 1 1 d . . .
H12A H -0.0142 -0.1710 0.8255 0.049 Uiso 1 1 calc R . .
C13A C 0.0914(14) -0.0981(12) 0.9076(5) 0.059(2) Uani 1 1 d . . .
H13A H 0.2174 -0.1918 0.9071 0.088 Uiso 1 1 calc R . .
H13B H -0.0065 -0.1262 0.9412 0.088 Uiso 1 1 calc R . .
H13C H 0.1170 0.0030 0.9195 0.088 Uiso 1 1 calc R . .
C14A C -0.3605(14) 0.0398(11) 0.8824(5) 0.057(2) Uani 1 1 d . . .
H14A H -0.4853 0.1342 0.8794 0.085 Uiso 1 1 calc R . .
H14B H -0.3179 0.0220 0.9289 0.085 Uiso 1 1 calc R . .
H14C H -0.3834 -0.0620 0.8699 0.085 Uiso 1 1 calc R . .
S1B S -0.0849(4) 0.9762(3) 0.45352(11) 0.0511(5) Uani 1 1 d . . .
S2B S 0.4326(3) 0.8218(3) 0.48599(12) 0.0571(6) Uani 1 1 d . . .
S3B S -0.1442(3) 0.7866(3) 0.58751(10) 0.0445(5) Uani 1 1 d . . .
S4B S 0.2944(3) 0.6602(3) 0.61442(10) 0.0434(5) Uani 1 1 d . . .
S5B S -0.2596(3) 0.6270(2) 0.73625(9) 0.0422(5) Uani 1 1 d . . .
S6B S 0.1767(3) 0.4970(2) 0.76624(9) 0.0387(4) Uani 1 1 d . . .
S7B S -0.4143(3) 0.5390(2) 0.87703(10) 0.0408(4) Uani 1 1 d . . .
S8B S 0.1023(3) 0.3956(3) 0.91298(10) 0.0491(5) Uani 1 1 d . . .
C1B C 0.0517(13) 1.0213(12) 0.3204(4) 0.053(2) Uani 1 1 d . . .
H1B1 H -0.0662 0.9945 0.3084 0.079 Uiso 1 1 calc R . .
H1B2 H 0.1577 0.9931 0.2838 0.079 Uiso 1 1 calc R . .
H1B3 H 0.0141 1.1415 0.3268 0.079 Uiso 1 1 calc R . .
C2B C 0.4942(13) 0.9141(12) 0.3526(5) 0.058(2) Uani 1 1 d . . .
H2B1 H 0.6101 0.9382 0.3679 0.087 Uiso 1 1 calc R . .
H2B2 H 0.4485 0.9857 0.3115 0.087 Uiso 1 1 calc R . .
H2B3 H 0.5332 0.7957 0.3429 0.087 Uiso 1 1 calc R . .
C3B C 0.1313(9) 0.9163(8) 0.3881(3) 0.0376(14) Uani 1 1 d . . .
H3B H 0.1655 0.7938 0.3816 0.045 Uiso 1 1 calc R . .
C4B C 0.3192(9) 0.9503(8) 0.4097(3) 0.0365(12) Uani 1 1 d . . .
H4B H 0.2811 1.0716 0.4187 0.044 Uiso 1 1 calc R . .
C5B C 0.0295(12) 0.8478(9) 0.5257(4) 0.0350(16) Uani 1 1 d . . .
C6B C 0.2271(11) 0.7912(8) 0.5376(4) 0.0327(16) Uani 1 1 d . . .
C7B C 0.0417(11) 0.6744(9) 0.6447(3) 0.0349(16) Uani 1 1 d . . .
C8B C -0.0043(12) 0.6053(9) 0.7084(4) 0.0387(18) Uani 1 1 d . . .
C9B C -0.2054(10) 0.5382(8) 0.8210(3) 0.0293(15) Uani 1 1 d . . .
C10B C -0.0053(12) 0.4807(9) 0.8351(4) 0.0367(17) Uani 1 1 d . . .
C11B C -0.3132(9) 0.5331(7) 0.9614(3) 0.0333(12) Uani 1 1 d . . .
H11B H -0.2822 0.6400 0.9646 0.040 Uiso 1 1 calc R . .
C12B C -0.1166(9) 0.3807(8) 0.9717(3) 0.0377(13) Uani 1 1 d . . .
H12B H -0.1452 0.2745 0.9652 0.045 Uiso 1 1 calc R . .
C13B C -0.4832(14) 0.5243(11) 1.0145(4) 0.051(2) Uani 1 1 d . . .
H13D H -0.6021 0.6221 1.0066 0.076 Uiso 1 1 calc R . .
H13E H -0.4394 0.5238 1.0599 0.076 Uiso 1 1 calc R . .
H13F H -0.5169 0.4212 1.0110 0.076 Uiso 1 1 calc R . .
C14B C -0.0367(14) 0.3666(12) 1.0445(5) 0.057(2) Uani 1 1 d . . .
H14D H 0.0847 0.2691 1.0487 0.086 Uiso 1 1 calc R . .
H14E H -0.1405 0.3530 1.0790 0.086 Uiso 1 1 calc R . .
H14F H -0.0046 0.4689 1.0508 0.086 Uiso 1 1 calc R . .
Sb1 Sb 0.57897(15) 0.95308(8) 0.11842(4) 0.06286(15) Uani 1 1 d . . .
F1 F 0.4126(15) 0.9683(13) 0.0458(4) 0.149(3) Uani 1 1 d . . .
F2 F 0.7732(16) 0.7989(13) 0.0672(5) 0.169(4) Uani 1 1 d . . .
F3 F 0.7486(18) 0.9669(17) 0.1778(7) 0.245(8) Uani 1 1 d . . .
F4 F 0.3810(16) 1.1246(13) 0.1603(7) 0.213(7) Uani 1 1 d . . .
F5 F 0.450(3) 0.814(2) 0.1651(8) 0.258(7) Uani 1 1 d . . .
F6 F 0.618(3) 1.1262(15) 0.0658(6) 0.262(8) 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
S1A C5A 1.753(7) . ?
S1A C3A 1.828(6) . ?
S2A C6A 1.749(8) . ?
S2A C4A 1.825(6) . ?
S3A C5A 1.738(7) . ?
S3A C7A 1.753(7) . ?
S4A C7A 1.726(8) . ?
S4A C6A 1.744(7) . ?
S5A C9A 1.715(7) . ?
S5A C8A 1.733(9) . ?
S6A C8A 1.729(7) . ?
S6A C10A 1.735(8) . ?
S7A C9A 1.759(8) . ?
S7A C11A 1.820(6) . ?
S8A C10A 1.718(7) . ?
S8A C12A 1.832(7) . ?
C1A C3A 1.502(9) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2A C4A 1.526(11) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A C4A 1.504(8) . ?
C3A H3A 0.9800 . ?
C4A H4A 0.9800 . ?
C5A C6A 1.339(10) . ?
C7A C8A 1.378(10) . ?
C9A C10A 1.383(11) . ?
C11A C14A 1.502(10) . ?
C11A C12A 1.525(8) . ?
C11A H11A 0.9800 . ?
C12A C13A 1.499(10) . ?
C12A H12A 0.9800 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
S1B C5B 1.756(7) . ?
S1B C3B 1.840(7) . ?
S2B C6B 1.727(8) . ?
S2B C4B 1.817(6) . ?
S3B C7B 1.741(7) . ?
S3B C5B 1.768(8) . ?
S4B C7B 1.755(8) . ?
S4B C6B 1.760(7) . ?
S5B C8B 1.748(8) . ?
S5B C9B 1.757(7) . ?
S6B C8B 1.722(7) . ?
S6B C10B 1.772(8) . ?
S7B C9B 1.721(7) . ?
S7B C11B 1.833(6) . ?
S8B C10B 1.732(7) . ?
S8B C12B 1.833(6) . ?
C1B C3B 1.545(9) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2B C4B 1.537(10) . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C3B C4B 1.512(7) . ?
C3B H3B 0.9800 . ?
C4B H4B 0.9800 . ?
C5B C6B 1.324(10) . ?
C7B C8B 1.364(10) . ?
C9B C10B 1.351(10) . ?
C11B C13B 1.502(10) . ?
C11B C12B 1.538(8) . ?
C11B H11B 0.9800 . ?
C12B C14B 1.546(9) . ?
C12B H12B 0.9800 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
Sb1 F3 1.754(10) . ?
Sb1 F6 1.748(7) . ?
Sb1 F5 1.793(9) . ?
Sb1 F2 1.823(8) . ?
Sb1 F4 1.823(8) . ?
Sb1 F1 1.870(7) . ?

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
C5A S1A C3A 101.2(3) . . ?
C6A S2A C4A 105.2(3) . . ?
C5A S3A C7A 94.7(3) . . ?
C7A S4A C6A 94.7(3) . . ?
C9A S5A C8A 94.5(4) . . ?
C8A S6A C10A 95.6(4) . . ?
C9A S7A C11A 101.9(3) . . ?
C10A S8A C12A 106.0(3) . . ?
C3A C1A H1A1 109.5 . . ?
C3A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C3A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C4A C2A H2A1 109.5 . . ?
C4A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C4A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A C4A 112.6(6) . . ?
C1A C3A S1A 103.9(5) . . ?
C4A C3A S1A 113.9(4) . . ?
C1A C3A H3A 108.8 . . ?
C4A C3A H3A 108.8 . . ?
S1A C3A H3A 108.8 . . ?
C3A C4A C2A 114.3(6) . . ?
C3A C4A S2A 116.1(4) . . ?
C2A C4A S2A 102.2(5) . . ?
C3A C4A H4A 107.9 . . ?
C2A C4A H4A 107.9 . . ?
S2A C4A H4A 107.9 . . ?
C6A C5A S3A 117.0(5) . . ?
C6A C5A S1A 126.4(6) . . ?
S3A C5A S1A 116.6(4) . . ?
C5A C6A S4A 117.7(6) . . ?
C5A C6A S2A 128.9(5) . . ?
S4A C6A S2A 113.4(4) . . ?
C8A C7A S4A 122.9(5) . . ?
C8A C7A S3A 121.8(6) . . ?
S4A C7A S3A 115.2(4) . . ?
C7A C8A S6A 120.8(6) . . ?
C7A C8A S5A 123.2(5) . . ?
S6A C8A S5A 116.0(4) . . ?
C10A C9A S5A 118.6(6) . . ?
C10A C9A S7A 125.0(6) . . ?
S5A C9A S7A 116.3(5) . . ?
C9A C10A S8A 128.8(6) . . ?
C9A C10A S6A 114.9(5) . . ?
S8A C10A S6A 116.2(4) . . ?
C14A C11A C12A 111.7(5) . . ?
C14A C11A S7A 104.3(5) . . ?
C12A C11A S7A 112.7(4) . . ?
C14A C11A H11A 109.3 . . ?
C12A C11A H11A 109.3 . . ?
S7A C11A H11A 109.3 . . ?
C13A C12A C11A 113.1(5) . . ?
C13A C12A S8A 103.4(5) . . ?
C11A C12A S8A 114.8(4) . . ?
C13A C12A H12A 108.4 . . ?
C11A C12A H12A 108.4 . . ?
S8A C12A H12A 108.4 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.4 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C5B S1B C3B 99.8(3) . . ?
C6B S2B C4B 104.8(3) . . ?
C7B S3B C5B 95.1(4) . . ?
C7B S4B C6B 95.6(3) . . ?
C8B S5B C9B 95.2(3) . . ?
C8B S6B C10B 94.8(4) . . ?
C9B S7B C11B 102.1(3) . . ?
C10B S8B C12B 104.2(3) . . ?
C3B C1B H1B1 109.5 . . ?
C3B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C3B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C4B C2B H2B1 109.5 . . ?
C4B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C4B C2B H2B3 109.4 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C4B C3B C1B 112.5(5) . . ?
C4B C3B S1B 111.6(4) . . ?
C1B C3B S1B 105.7(5) . . ?
C4B C3B H3B 109.0 . . ?
C1B C3B H3B 109.0 . . ?
S1B C3B H3B 109.0 . . ?
C3B C4B C2B 111.7(5) . . ?
C3B C4B S2B 115.3(4) . . ?
C2B C4B S2B 104.8(5) . . ?
C3B C4B H4B 108.3 . . ?
C2B C4B H4B 108.2 . . ?
S2B C4B H4B 108.3 . . ?
C6B C5B S1B 127.6(6) . . ?
C6B C5B S3B 117.9(5) . . ?
S1B C5B S3B 114.6(4) . . ?
C5B C6B S2B 128.6(5) . . ?
C5B C6B S4B 116.7(5) . . ?
S2B C6B S4B 114.6(4) . . ?
C8B C7B S3B 123.1(6) . . ?
C8B C7B S4B 122.3(5) . . ?
S3B C7B S4B 114.6(4) . . ?
C7B C8B S6B 123.8(6) . . ?
C7B C8B S5B 120.2(5) . . ?
S6B C8B S5B 116.0(4) . . ?
C10B C9B S7B 127.4(5) . . ?
C10B C9B S5B 116.4(5) . . ?
S7B C9B S5B 116.1(4) . . ?
C9B C10B S8B 128.9(6) . . ?
C9B C10B S6B 117.1(5) . . ?
S8B C10B S6B 113.9(4) . . ?
C13B C11B C12B 112.2(5) . . ?
C13B C11B S7B 106.0(5) . . ?
C12B C11B S7B 111.7(4) . . ?
C13B C11B H11B 109.0 . . ?
C12B C11B H11B 109.0 . . ?
S7B C11B H11B 109.0 . . ?
C11B C12B C14B 112.5(5) . . ?
C11B C12B S8B 113.8(4) . . ?
C14B C12B S8B 103.6(5) . . ?
C11B C12B H12B 108.9 . . ?
C14B C12B H12B 108.9 . . ?
S8B C12B H12B 108.9 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
F3 Sb1 F6 91.7(8) . . ?
F3 Sb1 F5 102.9(7) . . ?
F6 Sb1 F5 160.2(10) . . ?
F3 Sb1 F2 95.1(5) . . ?
F6 Sb1 F2 91.8(7) . . ?
F5 Sb1 F2 100.1(7) . . ?
F3 Sb1 F4 88.1(5) . . ?
F6 Sb1 F4 82.0(7) . . ?
F5 Sb1 F4 85.0(8) . . ?
F2 Sb1 F4 173.1(7) . . ?
F3 Sb1 F1 170.0(7) . . ?
F6 Sb1 F1 78.3(6) . . ?
F5 Sb1 F1 87.1(6) . . ?
F2 Sb1 F1 84.3(5) . . ?
F4 Sb1 F1 91.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 976364'

#===END

data_[(R)-5]2SbF6
_publ_requested_journal          test
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 F6 S16 Sb'
_chemical_formula_sum            'C28 H32 F6 S16 Sb'
_chemical_formula_weight         1117.25
_chemical_absolute_configuration syn

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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.8792(2)
_cell_length_b                   8.2487(4)
_cell_length_c                   19.4530(12)
_cell_angle_alpha                84.123(4)
_cell_angle_beta                 84.581(5)
_cell_angle_gamma                71.299(3)
_cell_volume                     1037.85(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7200
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.00

_exptl_crystal_description       black
_exptl_crystal_colour            prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             561
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.733604
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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 Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9896
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6904
_reflns_number_gt                6441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0481P)²+0.6722P] 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   0.006(19)
_refine_ls_number_reflns         6904
_refine_ls_number_parameters     460
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.142
_refine_ls_shift/su_mean         0.010

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
C1A C -0.0374(9) 1.2188(9) -0.6809(4) 0.0538(17) Uani 1 1 d . . .
H1A1 H 0.0878 1.1243 -0.6783 0.081 Uiso 1 1 calc R . .
H1A2 H -0.0142 1.3206 -0.6686 0.081 Uiso 1 1 calc R . .
H1A3 H -0.0812 1.2367 -0.7273 0.081 Uiso 1 1 calc R . .
C2A C -0.4879(9) 1.3577(9) -0.7053(3) 0.0556(19) Uani 1 1 d . . .
H2A1 H -0.6136 1.4521 -0.7053 0.083 Uiso 1 1 calc R . .
H2A2 H -0.5137 1.2569 -0.7175 0.083 Uiso 1 1 calc R . .
H2A3 H -0.3883 1.3851 -0.7384 0.083 Uiso 1 1 calc R . .
C3A C -0.2045(6) 1.1784(6) -0.6306(2) 0.0350(9) Uani 1 1 d . . .
H3A H -0.2252 1.0724 -0.6421 0.042 Uiso 1 1 calc R . .
C4A C -0.4065(7) 1.3248(6) -0.6340(2) 0.0363(10) Uani 1 1 d . . .
H4A H -0.3842 1.4294 -0.6216 0.044 Uiso 1 1 calc R . .
C5A C -0.3000(8) 1.1064(7) -0.4927(3) 0.0354(12) Uani 1 1 d . . .
C6A C -0.5025(7) 1.1632(6) -0.5058(3) 0.0333(11) Uani 1 1 d . . .
C7A C -0.4825(7) 0.9944(7) -0.3866(3) 0.0352(11) Uani 1 1 d . . .
C8A C -0.5305(7) 0.9280(7) -0.3230(3) 0.0342(11) Uani 1 1 d . . .
C9A C -0.5253(7) 0.7994(6) -0.1962(2) 0.0289(10) Uani 1 1 d . . .
C10A C -0.7245(8) 0.8530(6) -0.2099(3) 0.0347(12) Uani 1 1 d . . .
C11A C -0.8377(7) 0.7716(7) -0.0705(2) 0.0383(10) Uani 1 1 d . . .
H11A H -0.8123 0.6472 -0.0662 0.046 Uiso 1 1 calc R . .
C12A C -0.6408(6) 0.8062(6) -0.0567(2) 0.0366(9) Uani 1 1 d . . .
H12A H -0.6656 0.9305 -0.0595 0.044 Uiso 1 1 calc R . .
C13A C -1.0192(10) 0.8540(10) -0.0201(3) 0.0568(17) Uani 1 1 d . . .
H13A H -1.1388 0.8286 -0.0312 0.085 Uiso 1 1 calc R . .
H13B H -1.0461 0.9761 -0.0237 0.085 Uiso 1 1 calc R . .
H13C H -0.9863 0.8089 0.0264 0.085 Uiso 1 1 calc R . .
C14A C -0.5716(10) 0.7301(10) 0.0141(3) 0.0573(17) Uani 1 1 d . . .
H14A H -0.4485 0.7546 0.0220 0.086 Uiso 1 1 calc R . .
H14B H -0.5445 0.6080 0.0168 0.086 Uiso 1 1 calc R . .
H14C H -0.6776 0.7791 0.0487 0.086 Uiso 1 1 calc R . .
S1A S -0.0998(2) 1.1454(2) -0.54579(8) 0.0522(4) Uani 1 1 d . . .
S2A S -0.6181(2) 1.2862(2) -0.57722(8) 0.0517(4) Uani 1 1 d . . .
S3A S -0.23262(18) 0.97994(18) -0.41628(7) 0.0411(3) Uani 1 1 d . . .
S4A S -0.67028(18) 1.10074(18) -0.44372(7) 0.0405(3) Uani 1 1 d . . .
S5A S -0.34772(18) 0.81969(18) -0.26416(7) 0.0396(3) Uani 1 1 d . . .
S6A S -0.78395(17) 0.93999(17) -0.29419(7) 0.0367(3) Uani 1 1 d . . .
S7A S -0.42492(18) 0.70857(17) -0.11689(7) 0.0393(3) Uani 1 1 d . . .
S8A S -0.9390(2) 0.8570(2) -0.15498(8) 0.0516(4) Uani 1 1 d . . .
C1B C 0.0849(9) 0.7346(9) -0.8111(3) 0.0501(16) Uani 1 1 d . . .
H1B1 H 0.2043 0.6371 -0.8028 0.075 Uiso 1 1 calc R . .
H1B2 H 0.1178 0.8380 -0.8077 0.075 Uiso 1 1 calc R . .
H1B3 H 0.0418 0.7342 -0.8565 0.075 Uiso 1 1 calc R . .
C2B C -0.3643(9) 0.8925(9) -0.8400(3) 0.0544(17) Uani 1 1 d . . .
H2B1 H -0.4859 0.9902 -0.8439 0.082 Uiso 1 1 calc R . .
H2B2 H -0.3969 0.7903 -0.8460 0.082 Uiso 1 1 calc R . .
H2B3 H -0.2613 0.9059 -0.8750 0.082 Uiso 1 1 calc R . .
C3B C -0.0867(7) 0.7257(6) -0.7577(2) 0.0354(9) Uani 1 1 d . . .
H3B H -0.1178 0.6189 -0.7608 0.043 Uiso 1 1 calc R . .
C4B C -0.2828(6) 0.8784(6) -0.7682(2) 0.0348(9) Uani 1 1 d . . .
H4B H -0.2545 0.9847 -0.7617 0.042 Uiso 1 1 calc R . .
C5B C -0.1963(6) 0.7190(6) -0.6169(2) 0.0265(10) Uani 1 1 d . . .
C6B C -0.3958(8) 0.7794(7) -0.6312(3) 0.0341(11) Uani 1 1 d . . .
C7B C -0.3919(8) 0.6533(6) -0.5050(3) 0.0351(11) Uani 1 1 d . . .
C8B C -0.4406(7) 0.5822(7) -0.4416(3) 0.0347(11) Uani 1 1 d . . .
C9B C -0.4250(7) 0.4081(7) -0.3226(3) 0.0349(12) Uani 1 1 d . . .
C10B C -0.6248(7) 0.4656(7) -0.3348(3) 0.0342(11) Uani 1 1 d . . .
C11B C -0.5295(6) 0.3419(6) -0.1847(2) 0.0335(9) Uani 1 1 d . . .
H11B H -0.5641 0.4646 -0.1785 0.040 Uiso 1 1 calc R . .
C12B C -0.7197(6) 0.3068(6) -0.2062(2) 0.0368(9) Uani 1 1 d . . .
H12B H -0.6823 0.1853 -0.2149 0.044 Uiso 1 1 calc R . .
C13B C -0.4493(9) 0.2385(9) -0.1174(3) 0.0524(17) Uani 1 1 d . . .
H13D H -0.3312 0.2657 -0.1059 0.079 Uiso 1 1 calc R . .
H13E H -0.4114 0.1181 -0.1236 0.079 Uiso 1 1 calc R . .
H13F H -0.5550 0.2670 -0.0807 0.079 Uiso 1 1 calc R . .
C14B C -0.8932(9) 0.3455(10) -0.1498(3) 0.0585(18) Uani 1 1 d . . .
H14D H -1.0099 0.3222 -0.1648 0.088 Uiso 1 1 calc R . .
H14E H -0.9309 0.4641 -0.1405 0.088 Uiso 1 1 calc R . .
H14F H -0.8483 0.2745 -0.1084 0.088 Uiso 1 1 calc R . .
S1B S 0.01473(18) 0.71961(18) -0.67398(7) 0.0378(3) Uani 1 1 d . . .
S2B S -0.50179(18) 0.8629(2) -0.70979(7) 0.0464(4) Uani 1 1 d . . .
S3B S -0.13997(17) 0.63134(18) -0.53306(7) 0.0402(3) Uani 1 1 d . . .
S4B S -0.57596(17) 0.76160(16) -0.56308(7) 0.0363(3) Uani 1 1 d . . .
S5B S -0.25513(18) 0.47162(19) -0.38433(7) 0.0422(3) Uani 1 1 d . . .
S6B S -0.69354(19) 0.59769(18) -0.41114(7) 0.0410(3) Uani 1 1 d . . .
S7B S -0.3149(2) 0.2819(2) -0.25058(8) 0.0478(4) Uani 1 1 d . . .
S8B S -0.8323(2) 0.4366(2) -0.28272(9) 0.0533(4) Uani 1 1 d . . .
F1 F -0.1712(12) 0.4658(12) 0.1341(5) 0.165(4) Uani 1 1 d . . .
F2 F 0.1878(11) 0.2998(10) 0.1574(3) 0.129(2) Uani 1 1 d . . .
F3 F 0.2223(13) 0.1420(13) 0.0392(6) 0.201(5) Uani 1 1 d . . .
F4 F 0.145(2) 0.4475(19) 0.0412(8) 0.274(7) Uani 1 1 d . . .
F5 F -0.041(3) 0.1378(15) 0.1379(6) 0.264(7) Uani 1 1 d . . .
F6 F -0.1420(15) 0.3147(19) 0.0213(6) 0.283(8) Uani 1 1 d . . .
Sb1 Sb 0.02137(10) 0.30548(6) 0.08474(3) 0.05981(12) 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
C1A C3A 1.535(7) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2A C4A 1.511(7) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A C4A 1.522(6) . ?
C3A S1A 1.823(4) . ?
C3A H3A 0.9800 . ?
C4A S2A 1.833(5) . ?
C4A H4A 0.9800 . ?
C5A C6A 1.360(7) . ?
C5A S1A 1.736(5) . ?
C5A S3A 1.736(5) . ?
C6A S2A 1.731(5) . ?
C6A S4A 1.745(5) . ?
C7A C8A 1.355(7) . ?
C7A S3A 1.731(5) . ?
C7A S4A 1.738(4) . ?
C8A S5A 1.742(5) . ?
C8A S6A 1.755(5) . ?
C9A C10A 1.342(7) . ?
C9A S7A 1.747(4) . ?
C9A S5A 1.746(5) . ?
C10A S8A 1.731(5) . ?
C10A S6A 1.752(5) . ?
C11A C12A 1.524(6) . ?
C11A C13A 1.531(8) . ?
C11A S8A 1.830(4) . ?
C11A H11A 0.9800 . ?
C12A C14A 1.508(6) . ?
C12A S7A 1.824(5) . ?
C12A H12A 0.9800 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C1B C3B 1.512(7) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2B C4B 1.532(7) . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C3B C4B 1.535(6) . ?
C3B S1B 1.820(5) . ?
C3B H3B 0.9800 . ?
C4B S2B 1.830(4) . ?
C4B H4B 0.9800 . ?
C5B C6B 1.347(7) . ?
C5B S3B 1.741(4) . ?
C5B S1B 1.743(5) . ?
C6B S2B 1.736(5) . ?
C6B S4B 1.756(6) . ?
C7B C8B 1.370(7) . ?
C7B S3B 1.724(5) . ?
C7B S4B 1.736(5) . ?
C8B S5B 1.737(5) . ?
C8B S6B 1.753(5) . ?
C9B C10B 1.338(7) . ?
C9B S7B 1.737(5) . ?
C9B S5B 1.755(5) . ?
C10B S8B 1.737(5) . ?
C10B S6B 1.757(5) . ?
C11B C12B 1.530(6) . ?
C11B C13B 1.534(6) . ?
C11B S7B 1.835(5) . ?
C11B H11B 0.9800 . ?
C12B C14B 1.520(7) . ?
C12B S8B 1.823(4) . ?
C12B H12B 0.9800 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
F1 Sb1 1.823(7) . ?
F2 Sb1 1.889(6) . ?
F3 Sb1 1.825(7) . ?
F4 Sb1 1.766(8) . ?
F5 Sb1 1.782(6) . ?
F6 Sb1 1.727(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
C3A C1A H1A1 109.5 . . ?
C3A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C3A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C4A C2A H2A1 109.5 . . ?
C4A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C4A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C4A C3A C1A 111.0(4) . . ?
C4A C3A S1A 112.3(3) . . ?
C1A C3A S1A 104.5(4) . . ?
C4A C3A H3A 109.6 . . ?
C1A C3A H3A 109.6 . . ?
S1A C3A H3A 109.6 . . ?
C2A C4A C3A 112.2(4) . . ?
C2A C4A S2A 103.9(4) . . ?
C3A C4A S2A 114.3(3) . . ?
C2A C4A H4A 108.7 . . ?
C3A C4A H4A 108.7 . . ?
S2A C4A H4A 108.7 . . ?
C6A C5A S1A 126.3(4) . . ?
C6A C5A S3A 117.4(4) . . ?
S1A C5A S3A 116.4(3) . . ?
C5A C6A S2A 128.8(4) . . ?
C5A C6A S4A 116.4(4) . . ?
S2A C6A S4A 114.8(3) . . ?
C8A C7A S3A 122.8(3) . . ?
C8A C7A S4A 121.7(4) . . ?
S3A C7A S4A 115.6(3) . . ?
C7A C8A S5A 123.3(4) . . ?
C7A C8A S6A 122.3(3) . . ?
S5A C8A S6A 114.4(3) . . ?
C10A C9A S7A 126.3(4) . . ?
C10A C9A S5A 117.2(3) . . ?
S7A C9A S5A 116.4(3) . . ?
C9A C10A S8A 129.4(4) . . ?
C9A C10A S6A 117.1(4) . . ?
S8A C10A S6A 113.5(3) . . ?
C12A C11A C13A 113.0(4) . . ?
C12A C11A S8A 115.5(3) . . ?
C13A C11A S8A 102.6(4) . . ?
C12A C11A H11A 108.5 . . ?
C13A C11A H11A 108.5 . . ?
S8A C11A H11A 108.5 . . ?
C14A C12A C11A 110.9(4) . . ?
C14A C12A S7A 105.2(4) . . ?
C11A C12A S7A 113.0(3) . . ?
C14A C12A H12A 109.2 . . ?
C11A C12A H12A 109.2 . . ?
S7A C12A H12A 109.2 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C5A S1A C3A 101.3(2) . . ?
C6A S2A C4A 105.0(2) . . ?
C7A S3A C5A 95.2(2) . . ?
C7A S4A C6A 95.2(2) . . ?
C8A S5A C9A 95.6(2) . . ?
C10A S6A C8A 95.2(2) . . ?
C9A S7A C12A 101.1(2) . . ?
C10A S8A C11A 104.9(2) . . ?
C3B C1B H1B1 109.5 . . ?
C3B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C3B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C4B C2B H2B1 109.5 . . ?
C4B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C4B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C1B C3B C4B 111.9(4) . . ?
C1B C3B S1B 105.6(4) . . ?
C4B C3B S1B 112.0(3) . . ?
C1B C3B H3B 109.1 . . ?
C4B C3B H3B 109.1 . . ?
S1B C3B H3B 109.1 . . ?
C2B C4B C3B 113.0(4) . . ?
C2B C4B S2B 102.8(3) . . ?
C3B C4B S2B 113.4(3) . . ?
C2B C4B H4B 109.1 . . ?
C3B C4B H4B 109.1 . . ?
S2B C4B H4B 109.1 . . ?
C6B C5B S3B 117.6(4) . . ?
C6B C5B S1B 126.6(4) . . ?
S3B C5B S1B 115.8(2) . . ?
C5B C6B S2B 129.0(4) . . ?
C5B C6B S4B 116.5(4) . . ?
S2B C6B S4B 114.4(3) . . ?
C8B C7B S3B 121.2(3) . . ?
C8B C7B S4B 122.6(4) . . ?
S3B C7B S4B 116.1(3) . . ?
C7B C8B S5B 122.3(4) . . ?
C7B C8B S6B 123.1(3) . . ?
S5B C8B S6B 114.6(3) . . ?
C10B C9B S7B 127.0(4) . . ?
C10B C9B S5B 117.1(4) . . ?
S7B C9B S5B 115.9(3) . . ?
C9B C10B S8B 128.7(4) . . ?
C9B C10B S6B 117.1(4) . . ?
S8B C10B S6B 114.1(3) . . ?
C12B C11B C13B 112.6(4) . . ?
C12B C11B S7B 111.4(3) . . ?
C13B C11B S7B 105.9(3) . . ?
C12B C11B H11B 109.0 . . ?
C13B C11B H11B 109.0 . . ?
S7B C11B H11B 109.0 . . ?
C14B C12B C11B 111.5(4) . . ?
C14B C12B S8B 104.6(3) . . ?
C11B C12B S8B 114.6(3) . . ?
C14B C12B H12B 108.6 . . ?
C11B C12B H12B 108.6 . . ?
S8B C12B H12B 108.6 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C5B S1B C3B 102.0(2) . . ?
C6B S2B C4B 104.4(2) . . ?
C7B S3B C5B 94.9(2) . . ?
C7B S4B C6B 94.6(2) . . ?
C8B S5B C9B 95.7(2) . . ?
C8B S6B C10B 95.3(2) . . ?
C9B S7B C11B 100.9(2) . . ?
C10B S8B C12B 104.9(2) . . ?
F6 Sb1 F4 97.4(7) . . ?
F6 Sb1 F5 95.4(7) . . ?
F4 Sb1 F5 165.3(8) . . ?
F6 Sb1 F1 93.9(4) . . ?
F4 Sb1 F1 96.2(6) . . ?
F5 Sb1 F1 90.4(6) . . ?
F6 Sb1 F3 89.0(5) . . ?
F4 Sb1 F3 84.2(7) . . ?
F5 Sb1 F3 88.6(7) . . ?
F1 Sb1 F3 177.0(6) . . ?
F6 Sb1 F2 177.0(5) . . ?
F4 Sb1 F2 84.2(6) . . ?
F5 Sb1 F2 83.5(5) . . ?
F1 Sb1 F2 83.4(4) . . ?
F3 Sb1 F2 93.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 976365'

#===END

data_[(rac)-5]2SbF6
_publ_requested_journal          test
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 F6 S16 Sb'
_chemical_formula_sum            'C28 H32 F6 S16 Sb'
_chemical_formula_weight         1117.25

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'
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'
Sb Sb -0.5866 1.5461 '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  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8720(6)
_cell_length_b                   8.2521(4)
_cell_length_c                   19.4369(12)
_cell_angle_alpha                84.441(4)
_cell_angle_beta                 84.474(5)
_cell_angle_gamma                71.056(5)
_cell_volume                     1035.17(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12351
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.00

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             561
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7527
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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 Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9679
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4363
_reflns_number_gt                3839
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0461P)²+0.6073P] 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         4363
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002

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 0.97729(10) 0.42873(11) -0.26063(3) 0.04847(19) Uani 1 1 d . . .
S2 S 0.45836(10) 0.57448(10) -0.29582(3) 0.04677(18) Uani 1 1 d . . .
S3 S 0.82353(9) 0.34397(10) -0.11979(3) 0.04052(16) Uani 1 1 d . . .
S4 S 0.38574(9) 0.46896(10) -0.14907(3) 0.04123(16) Uani 1 1 d . . .
S5 S 0.71012(9) 0.18383(10) 0.02938(3) 0.04343(17) Uani 1 1 d . A .
S6 S 0.27033(9) 0.30899(10) 0.00315(3) 0.04312(17) Uani 1 1 d . A .
S7 S 0.65365(10) -0.00311(11) 0.16311(4) 0.0499(2) Uani 1 1 d . . .
S8 S 0.13325(10) 0.14966(12) 0.13236(4) 0.0531(2) Uani 1 1 d . . .
C1 C 1.0507(5) 0.4359(5) -0.39688(15) 0.0561(8) Uani 0.70 1 d P A 1
H1A H 1.1694 0.3376 -0.3883 0.084 Uiso 0.70 1 calc PR A 1
H1B H 1.0837 0.5388 -0.3927 0.084 Uiso 0.70 1 calc PR A 1
H1C H 1.0104 0.4360 -0.4428 0.084 Uiso 0.70 1 calc PR A 1
C2 C 0.5981(5) 0.5864(5) -0.42686(15) 0.0620(9) Uani 0.70 1 d P A 1
H2A H 0.4766 0.6842 -0.4321 0.093 Uiso 0.70 1 calc PR A 1
H2B H 0.5650 0.4834 -0.4309 0.093 Uiso 0.70 1 calc PR A 1
H2C H 0.7023 0.5951 -0.4623 0.093 Uiso 0.70 1 calc PR A 1
C3 C 0.8739(6) 0.4284(7) -0.3443(2) 0.0383(8) Uani 0.70 1 d P A 1
H3 H 0.8444 0.3207 -0.3469 0.046 Uiso 0.70 1 calc PR A 1
C4 C 0.6783(7) 0.5807(7) -0.3555(2) 0.0395(9) Uani 0.70 1 d P A 1
H4 H 0.7082 0.6875 -0.3513 0.047 Uiso 0.70 1 calc PR A 1
C1A C 1.0507(5) 0.4359(5) -0.39688(15) 0.0561(8) Uani 0.30 1 d P A 2
H1A1 H 1.1733 0.4595 -0.3878 0.084 Uiso 0.30 1 calc PR A 2
H1A2 H 1.0129 0.4808 -0.4429 0.084 Uiso 0.30 1 calc PR A 2
H1A3 H 1.0759 0.3140 -0.3929 0.084 Uiso 0.30 1 calc PR A 2
C2A C 0.5981(5) 0.5864(5) -0.42686(15) 0.0620(9) Uani 0.30 1 d P A 2
H2A1 H 0.4767 0.5615 -0.4364 0.093 Uiso 0.30 1 calc PR A 2
H2A2 H 0.7030 0.5492 -0.4635 0.093 Uiso 0.30 1 calc PR A 2
H2A3 H 0.5655 0.7078 -0.4237 0.093 Uiso 0.30 1 calc PR A 2
C3A C 0.8708(14) 0.5231(15) -0.3430(4) 0.0333(17) Uani 0.30 1 d P A 2
H3A H 0.8472 0.6472 -0.3462 0.040 Uiso 0.30 1 calc PR A 2
C4A C 0.6779(16) 0.4898(17) -0.3568(5) 0.040(2) Uani 0.30 1 d P A 2
H4A H 0.7053 0.3662 -0.3591 0.048 Uiso 0.30 1 calc PR A 2
C5 C 0.7654(4) 0.4302(3) -0.20365(12) 0.0335(5) Uani 1 1 d . A .
C6 C 0.5638(4) 0.4877(3) -0.21724(12) 0.0343(5) Uani 1 1 d . A .
C7 C 0.5703(4) 0.3608(3) -0.09085(12) 0.0366(5) Uani 1 1 d . A .
C8 C 0.5220(4) 0.2925(4) -0.02754(12) 0.0368(5) Uani 1 1 d . . .
C9 C 0.5414(4) 0.1223(3) 0.09139(12) 0.0366(5) Uani 1 1 d . A .
C10 C 0.3389(4) 0.1807(3) 0.07969(12) 0.0367(5) Uani 1 1 d . A .
C11 C 0.4381(6) 0.0574(7) 0.2291(2) 0.0362(8) Uani 0.70 1 d P B 1
H11 H 0.4032 0.1794 0.2369 0.043 Uiso 0.70 1 calc PR B 1
C12 C 0.2488(6) 0.0207(7) 0.2088(2) 0.0376(8) Uani 0.70 1 d P B 1
H12 H 0.2865 -0.1012 0.2005 0.045 Uiso 0.70 1 calc PR B 1
C13 C 0.5213(4) -0.0522(5) 0.29461(15) 0.0534(8) Uani 0.70 1 d P B 1
H13A H 0.6401 -0.0268 0.3066 0.080 Uiso 0.70 1 calc PR B 1
H13B H 0.5593 -0.1717 0.2863 0.080 Uiso 0.70 1 calc PR B 1
H13C H 0.4167 -0.0269 0.3321 0.080 Uiso 0.70 1 calc PR B 1
C14 C 0.0721(5) 0.0634(5) 0.26567(16) 0.0578(8) Uani 0.70 1 d P B 1
H14A H -0.0443 0.0389 0.2511 0.087 Uiso 0.70 1 calc PR B 1
H14B H 0.0336 0.1829 0.2739 0.087 Uiso 0.70 1 calc PR B 1
H14C H 0.1167 -0.0050 0.3076 0.087 Uiso 0.70 1 calc PR B 1
C11A C 0.4398(14) -0.0328(15) 0.2193(5) 0.0374(19) Uani 0.30 1 d P B 2
H11A H 0.4160 -0.1390 0.2097 0.045 Uiso 0.30 1 calc PR B 2
C12A C 0.2419(13) 0.1148(14) 0.2158(5) 0.0340(18) Uani 0.30 1 d P B 2
H12A H 0.2600 0.2202 0.2293 0.041 Uiso 0.30 1 calc PR B 2
C13A C 0.5213(4) -0.0522(5) 0.29461(15) 0.0534(8) Uani 0.30 1 d P B 2
H13D H 0.6441 -0.1496 0.2978 0.080 Uiso 0.30 1 calc PR B 2
H13E H 0.4173 -0.0684 0.3287 0.080 Uiso 0.30 1 calc PR B 2
H13F H 0.5518 0.0497 0.3027 0.080 Uiso 0.30 1 calc PR B 2
C14A C 0.0721(5) 0.0634(5) 0.26567(16) 0.0578(8) Uani 0.30 1 d P B 2
H14D H -0.0558 0.1560 0.2647 0.087 Uiso 0.30 1 calc PR B 2
H14E H 0.1158 0.0405 0.3121 0.087 Uiso 0.30 1 calc PR B 2
H14F H 0.0535 -0.0376 0.2505 0.087 Uiso 0.30 1 calc PR B 2
Sb1 Sb 0.0000 0.0000 0.5000 0.05875(12) Uani 1 2 d S . .
F1 F -0.1653(6) 0.0014(5) 0.43063(19) 0.1452(14) Uani 1 1 d . . .
F2 F 0.2033(6) -0.1672(6) 0.4548(2) 0.1666(18) Uani 1 1 d . . .
F3 F 0.0895(11) 0.1588(7) 0.4479(3) 0.224(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
S1 C5 1.740(2) . ?
S1 C3A 1.822(8) . ?
S1 C3 1.837(4) . ?
S2 C6 1.742(2) . ?
S2 C4 1.826(4) . ?
S2 C4A 1.817(10) . ?
S3 C7 1.741(3) . ?
S3 C5 1.743(2) . ?
S4 C7 1.741(2) . ?
S4 C6 1.746(2) . ?
S5 C8 1.741(2) . ?
S5 C9 1.747(3) . ?
S6 C8 1.741(3) . ?
S6 C10 1.750(2) . ?
S7 C9 1.737(2) . ?
S7 C11A 1.813(9) . ?
S7 C11 1.835(4) . ?
S8 C10 1.737(3) . ?
S8 C12A 1.810(9) . ?
S8 C12 1.829(4) . ?
C1 C3 1.524(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.532(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.529(6) . ?
C3 H3 0.9800 . ?
C4 H4 0.9800 . ?
C3A C4A 1.491(15) . ?
C3A H3A 0.9800 . ?
C4A H4A 0.9800 . ?
C5 C6 1.354(3) . ?
C7 C8 1.360(4) . ?
C9 C10 1.350(3) . ?
C11 C12 1.522(6) . ?
C11 C13 1.532(5) . ?
C11 H11 0.9800 . ?
C12 C14 1.535(5) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11A C12A 1.505(13) . ?
C11A H11A 0.9800 . ?
C12A H12A 0.9800 . ?
Sb1 F3 1.807(3) . ?
Sb1 F3 1.807(3) 2_556 ?
Sb1 F2 1.837(3) 2_556 ?
Sb1 F2 1.837(3) . ?
Sb1 F1 1.842(3) . ?
Sb1 F1 1.842(3) 2_556 ?

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
C5 S1 C3A 105.4(3) . . ?
C5 S1 C3 101.15(16) . . ?
C3A S1 C3 24.5(3) . . ?
C6 S2 C4 105.00(16) . . ?
C6 S2 C4A 101.2(3) . . ?
C4 S2 C4A 23.9(3) . . ?
C7 S3 C5 95.21(11) . . ?
C7 S4 C6 95.15(11) . . ?
C8 S5 C9 95.32(11) . . ?
C8 S6 C10 95.30(11) . . ?
C9 S7 C11A 105.0(3) . . ?
C9 S7 C11 100.61(15) . . ?
C11A S7 C11 24.7(3) . . ?
C10 S8 C12A 99.8(3) . . ?
C10 S8 C12 105.11(15) . . ?
C12A S8 C12 25.0(3) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 112.3(4) . . ?
C4 C3 S1 111.8(3) . . ?
C1 C3 S1 103.5(3) . . ?
C4 C3 H3 109.7 . . ?
C1 C3 H3 109.7 . . ?
S1 C3 H3 109.7 . . ?
C3 C4 C2 112.0(4) . . ?
C3 C4 S2 114.2(3) . . ?
C2 C4 S2 103.2(3) . . ?
C3 C4 H4 109.1 . . ?
C2 C4 H4 109.1 . . ?
S2 C4 H4 109.1 . . ?
C4A C3A S1 115.3(7) . . ?
C4A C3A H3A 109.5 . . ?
S1 C3A H3A 109.5 . . ?
C3A C4A S2 115.4(8) . . ?
C3A C4A H4A 109.7 . . ?
S2 C4A H4A 109.7 . . ?
C6 C5 S1 127.69(19) . . ?
C6 C5 S3 117.06(18) . . ?
S1 C5 S3 115.23(13) . . ?
C5 C6 S2 127.83(19) . . ?
C5 C6 S4 116.98(18) . . ?
S2 C6 S4 115.17(14) . . ?
C8 C7 S4 122.8(2) . . ?
C8 C7 S3 122.04(19) . . ?
S4 C7 S3 115.12(14) . . ?
C7 C8 S5 121.81(19) . . ?
C7 C8 S6 123.10(19) . . ?
S5 C8 S6 115.08(14) . . ?
C10 C9 S7 127.2(2) . . ?
C10 C9 S5 117.07(19) . . ?
S7 C9 S5 115.74(13) . . ?
C9 C10 S8 128.2(2) . . ?
C9 C10 S6 116.91(19) . . ?
S8 C10 S6 114.84(14) . . ?
C12 C11 C13 110.9(4) . . ?
C12 C11 S7 111.9(3) . . ?
C13 C11 S7 104.4(2) . . ?
C12 C11 H11 109.8 . . ?
C13 C11 H11 109.8 . . ?
S7 C11 H11 109.8 . . ?
C11 C12 C14 111.8(3) . . ?
C11 C12 S8 114.3(3) . . ?
C14 C12 S8 103.6(3) . . ?
C11 C12 H12 109.0 . . ?
C14 C12 H12 109.0 . . ?
S8 C12 H12 109.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12A C11A S7 114.9(7) . . ?
C12A C11A H11A 109.8 . . ?
S7 C11A H11A 109.8 . . ?
C11A C12A S8 113.3(7) . . ?
C11A C12A H12A 111.0 . . ?
S8 C12A H12A 111.0 . . ?
F3 Sb1 F3 180.000(1) . 2_556 ?
F3 Sb1 F2 91.6(3) . 2_556 ?
F3 Sb1 F2 88.4(3) 2_556 2_556 ?
F3 Sb1 F2 88.4(3) . . ?
F3 Sb1 F2 91.6(3) 2_556 . ?
F2 Sb1 F2 180.0(3) 2_556 . ?
F3 Sb1 F1 89.0(2) . . ?
F3 Sb1 F1 91.0(2) 2_556 . ?
F2 Sb1 F1 93.22(18) 2_556 . ?
F2 Sb1 F1 86.78(18) . . ?
F3 Sb1 F1 91.0(2) . 2_556 ?
F3 Sb1 F1 89.0(2) 2_556 2_556 ?
F2 Sb1 F1 86.78(18) 2_556 2_556 ?
F2 Sb1 F1 93.22(18) . 2_556 ?
F1 Sb1 F1 180.00(14) . 2_556 ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 976366'

#===END

data_(R)-5-ax
_publ_requested_journal          test
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '(R)-TMBEDT axial'
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 S8'
_chemical_formula_sum            'C14 H16 S8'
_chemical_formula_weight         440.75
_chemical_absolute_configuration rmad

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'
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   P21
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   6.4428(3)
_cell_length_b                   13.612(2)
_cell_length_c                   11.8759(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.722(5)
_cell_angle_gamma                90.00
_cell_volume                     1041.02(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2612
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      27.56

_exptl_crystal_description       stick
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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 Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8267
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         27.56
_reflns_number_total             4230
_reflns_number_gt                3048
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0435P)²+0.5917P] 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   0.1(2)
_refine_ls_number_reflns         4230
_refine_ls_number_parameters     199
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_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
S4 S 0.52982(19) -1.91090(11) -1.21832(12) 0.0377(4) Uani 1 1 d . . .
S3 S 0.12060(19) -1.91823(11) -1.11300(12) 0.0403(4) Uani 1 1 d . . .
S6 S 0.3816(2) -2.08365(12) -1.39156(13) 0.0419(4) Uani 1 1 d . . .
S5 S -0.0238(2) -2.09137(12) -1.28123(12) 0.0391(4) Uani 1 1 d . . .
S2 S 0.6975(2) -1.75176(16) -1.07758(16) 0.0680(6) Uani 1 1 d . . .
S7 S -0.1900(2) -2.25635(15) -1.41135(17) 0.0656(6) Uani 1 1 d . . .
S1 S 0.2059(2) -1.75595(18) -0.95496(18) 0.0816(9) Uani 1 1 d . . .
S8 S 0.2906(2) -2.24896(16) -1.54686(17) 0.0737(7) Uani 1 1 d . . .
C3 C 0.2827(7) -1.9661(5) -1.2163(5) 0.0310(15) Uani 1 1 d . . .
C2 C 0.4846(8) -1.8263(5) -1.1108(5) 0.0381(16) Uani 1 1 d . . .
C5 C 0.0232(9) -2.1785(5) -1.3865(5) 0.0418(17) Uani 1 1 d . . .
C1 C 0.2993(8) -1.8284(5) -1.0635(5) 0.0394(17) Uani 1 1 d . . .
C4 C 0.2217(7) -2.0378(5) -1.2869(5) 0.0296(14) Uani 1 1 d . . .
C6 C 0.2039(9) -2.1742(6) -1.4367(5) 0.0441(19) Uani 1 1 d . . .
C10 C 0.6592(9) -1.7880(7) -0.8490(6) 0.078(2) Uani 1 1 d . . .
H10A H 0.7977 -1.8135 -0.8528 0.117 Uiso 1 1 calc R . .
H10B H 0.5611 -1.8402 -0.8616 0.117 Uiso 1 1 calc R . .
H10C H 0.6399 -1.7599 -0.7759 0.117 Uiso 1 1 calc R . .
C9 C 0.3793(11) -1.5838(7) -1.0287(8) 0.103(3) Uani 1 1 d . . .
H9A H 0.2408 -1.5582 -1.0250 0.155 Uiso 1 1 calc R . .
H9B H 0.4001 -1.6104 -1.1023 0.155 Uiso 1 1 calc R . .
H9C H 0.4775 -1.5319 -1.0141 0.155 Uiso 1 1 calc R . .
C7 C 0.4103(9) -1.6636(5) -0.9416(6) 0.072(2) Uani 1 1 d . . .
H7 H 0.3935 -1.6321 -0.8682 0.087 Uiso 1 1 calc R . .
C8 C 0.6263(8) -1.7099(5) -0.9379(5) 0.0641(17) Uani 1 1 d . . .
H8 H 0.7232 -1.6568 -0.9179 0.077 Uiso 1 1 calc R . .
C11 C -0.0805(9) -2.3451(5) -1.5081(5) 0.0701(18) Uani 1 1 d . . .
H11 H -0.1997 -2.3764 -1.5467 0.084 Uiso 1 1 calc R . .
C12 C 0.0408(9) -2.2948(5) -1.6001(6) 0.072(2) Uani 1 1 d . . .
H12 H 0.0724 -2.3462 -1.6548 0.086 Uiso 1 1 calc R . .
C14 C -0.0839(10) -2.2189(7) -1.6640(6) 0.082(2) Uani 1 1 d . . .
H14A H 0.0001 -2.1897 -1.7204 0.123 Uiso 1 1 calc R . .
H14B H -0.1284 -2.1690 -1.6129 0.123 Uiso 1 1 calc R . .
H14C H -0.2032 -2.2494 -1.6995 0.123 Uiso 1 1 calc R . .
C13 C 0.0362(12) -2.4277(7) -1.4466(7) 0.098(3) Uani 1 1 d . . .
H13A H -0.0506 -2.4555 -1.3906 0.147 Uiso 1 1 calc R . .
H13B H 0.1603 -2.4019 -1.4110 0.147 Uiso 1 1 calc R . .
H13C H 0.0724 -2.4776 -1.4997 0.147 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
S4 C2 1.750(6) . ?
S4 C3 1.761(6) . ?
S3 C3 1.760(5) . ?
S3 C1 1.768(6) . ?
S6 C4 1.753(5) . ?
S6 C6 1.755(7) . ?
S5 C4 1.744(5) . ?
S5 C5 1.757(6) . ?
S2 C2 1.742(6) . ?
S2 C8 1.825(6) . ?
S7 C5 1.753(6) . ?
S7 C11 1.823(5) . ?
S1 C1 1.745(6) . ?
S1 C7 1.824(6) . ?
S8 C6 1.762(7) . ?
S8 C12 1.821(6) . ?
C3 C4 1.338(4) . ?
C2 C1 1.335(7) . ?
C5 C6 1.324(7) . ?
C10 C8 1.508(10) . ?
C9 C7 1.509(12) . ?
C7 C8 1.528(8) . ?
C11 C12 1.525(9) . ?
C11 C13 1.526(10) . ?
C12 C14 1.500(11) . ?

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
C2 S4 C3 95.8(3) . . ?
C3 S3 C1 95.4(3) . . ?
C4 S6 C6 94.3(3) . . ?
C4 S5 C5 94.5(3) . . ?
C2 S2 C8 99.8(3) . . ?
C5 S7 C11 101.0(3) . . ?
C1 S1 C7 100.9(3) . . ?
C6 S8 C12 99.2(3) . . ?
C4 C3 S3 122.5(3) . . ?
C4 C3 S4 123.4(3) . . ?
S3 C3 S4 114.0(4) . . ?
C1 C2 S2 128.7(4) . . ?
C1 C2 S4 117.6(4) . . ?
S2 C2 S4 113.7(3) . . ?
C6 C5 S7 130.3(5) . . ?
C6 C5 S5 117.5(4) . . ?
S7 C5 S5 112.1(3) . . ?
C2 C1 S1 129.2(4) . . ?
C2 C1 S3 117.2(4) . . ?
S1 C1 S3 113.6(3) . . ?
C3 C4 S5 122.0(3) . . ?
C3 C4 S6 122.4(3) . . ?
S5 C4 S6 115.6(3) . . ?
C5 C6 S6 117.9(5) . . ?
C5 C6 S8 127.6(5) . . ?
S6 C6 S8 114.4(3) . . ?
C9 C7 C8 114.8(6) . . ?
C9 C7 S1 110.9(5) . . ?
C8 C7 S1 111.9(5) . . ?
C10 C8 C7 114.9(5) . . ?
C10 C8 S2 112.5(4) . . ?
C7 C8 S2 110.8(4) . . ?
C12 C11 C13 114.7(5) . . ?
C12 C11 S7 111.7(4) . . ?
C13 C11 S7 112.4(5) . . ?
C14 C12 C11 113.1(5) . . ?
C14 C12 S8 113.2(5) . . ?
C11 C12 S8 111.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.065

_database_code_depnum_ccdc_archive 'CCDC 976367'

data_tmettcnq

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 

S,S,S,S-TMET.TCNQ (from 1,1,2-trichloroethane)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 N4 S8'
_chemical_formula_weight         644.94

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           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.3179(5)
_cell_length_b                   7.7876(7)
_cell_length_c                   26.499(2)
_cell_angle_alpha                85.239(3)
_cell_angle_beta                 84.402(3)
_cell_angle_gamma                68.304(4)
_cell_volume                     1394.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4597
_cell_measurement_theta_min      3.6510
_cell_measurement_theta_max      28.6190

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4159
_exptl_crystal_size_mid          0.0913
_exptl_crystal_size_min          0.0558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12461
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.49
_reflns_number_total             7607
_reflns_number_gt                6995
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0770P)²+0.0000P] 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   -0.06(9)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7607
_refine_ls_number_parameters     693
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
S1A S 0.0967(2) 1.4101(2) 0.87089(6) 0.0265(3) Uani 1 1 d . . .
S2A S 0.2056(3) 0.9818(2) 0.94039(6) 0.0300(4) Uani 1 1 d . . .
S3A S 0.1895(2) 1.18260(18) 0.78142(5) 0.0207(3) Uani 1 1 d . . .
S4A S 0.2924(2) 0.82390(19) 0.84000(5) 0.0216(3) Uani 1 1 d . . .
S5A S 0.1698(2) 0.98673(18) 0.68041(5) 0.0197(3) Uani 1 1 d . . .
S6A S 0.2804(2) 0.62360(19) 0.73739(5) 0.0190(3) Uani 1 1 d . . .
S7A S 0.0447(2) 0.8637(2) 0.59198(5) 0.0241(3) Uani 1 1 d . . .
S8A S 0.1915(2) 0.44022(19) 0.65298(6) 0.0216(3) Uani 1 1 d . . .
C1A C 0.0274(8) 1.3665(7) 0.93679(19) 0.0236(11) Uani 1 1 d . . .
H1A H 0.0140 1.4790 0.9547 0.028 Uiso 1 1 calc R . .
C2A C 0.1911(8) 1.2030(8) 0.96217(19) 0.0286(12) Uani 1 1 d . . .
H2A H 0.1479 1.2022 0.9991 0.034 Uiso 1 1 calc R . .
C3A C 0.1664(8) 1.1904(8) 0.8479(2) 0.0204(12) Uani 1 1 d . . .
C4A C 0.2123(8) 1.0247(8) 0.8744(2) 0.0205(12) Uani 1 1 d . . .
C5A C 0.2331(8) 0.9449(8) 0.7812(2) 0.0185(12) Uani 1 1 d . . .
C6A C 0.2267(7) 0.8640(8) 0.7386(2) 0.0170(11) Uani 1 1 d . . .
C7A C 0.1356(8) 0.8074(8) 0.6520(2) 0.0187(12) Uani 1 1 d . . .
C8A C 0.1866(8) 0.6435(8) 0.6777(2) 0.0201(12) Uani 1 1 d . . .
C9A C 0.1200(8) 0.6438(7) 0.56056(19) 0.0235(11) Uani 1 1 d . . .
H9A H -0.0003 0.6125 0.5594 0.028 Uiso 1 1 calc R . .
C10A C 0.2740(8) 0.4798(7) 0.58738(19) 0.0243(11) Uani 1 1 d . . .
H10A H 0.3995 0.5036 0.5868 0.029 Uiso 1 1 calc R . .
C11A C -0.1754(9) 1.3493(9) 0.9435(2) 0.0329(14) Uani 1 1 d . . .
H11A H -0.1691 1.2378 0.9276 0.049 Uiso 1 1 calc R . .
H11B H -0.2725 1.4583 0.9274 0.049 Uiso 1 1 calc R . .
H11C H -0.2146 1.3407 0.9798 0.049 Uiso 1 1 calc R . .
C12A C 0.3884(9) 1.2252(9) 0.9588(2) 0.0358(14) Uani 1 1 d . . .
H12A H 0.4386 1.2260 0.9231 0.054 Uiso 1 1 calc R . .
H12B H 0.4815 1.1220 0.9778 0.054 Uiso 1 1 calc R . .
H12C H 0.3730 1.3420 0.9732 0.054 Uiso 1 1 calc R . .
C13A C 0.1880(11) 0.6830(10) 0.5062(2) 0.0369(16) Uani 1 1 d . . .
H13A H 0.3067 0.7131 0.5061 0.055 Uiso 1 1 calc R . .
H13C H 0.0834 0.7877 0.4909 0.055 Uiso 1 1 calc R . .
H13B H 0.2177 0.5734 0.4866 0.055 Uiso 1 1 calc R . .
C14A C 0.3151(11) 0.2976(9) 0.5621(3) 0.0402(18) Uani 1 1 d . . .
H14B H 0.1919 0.2754 0.5618 0.060 Uiso 1 1 calc R . .
H14C H 0.4096 0.1955 0.5812 0.060 Uiso 1 1 calc R . .
H14A H 0.3703 0.3055 0.5271 0.060 Uiso 1 1 calc R . .
S1B S 0.8930(2) -0.41780(19) 0.13267(6) 0.0226(3) Uani 1 1 d . . .
S2B S 0.8207(2) -0.0045(2) 0.05795(6) 0.0300(4) Uani 1 1 d . . .
S3B S 0.80541(19) -0.18015(19) 0.21845(5) 0.0206(3) Uani 1 1 d . . .
S4B S 0.7325(2) 0.17028(19) 0.15688(5) 0.0231(3) Uani 1 1 d . . .
S5B S 0.8252(2) 0.01279(19) 0.31823(6) 0.0210(3) Uani 1 1 d . . .
S6B S 0.7288(2) 0.37557(18) 0.26168(5) 0.0199(3) Uani 1 1 d . . .
S7B S 0.9232(2) 0.1454(2) 0.41075(6) 0.0230(3) Uani 1 1 d . . .
S8B S 0.8119(2) 0.5631(2) 0.34383(6) 0.0218(3) Uani 1 1 d . . .
C1B C 0.8632(8) -0.3759(7) 0.06465(18) 0.0239(11) Uani 1 1 d . . .
H1B H 0.9370 -0.4968 0.0488 0.029 Uiso 1 1 calc R . .
C2B C 0.9569(8) -0.2412(8) 0.04078(18) 0.0254(11) Uani 1 1 d . . .
H2B H 0.9527 -0.2425 0.0032 0.030 Uiso 1 1 calc R . .
C3B C 0.8302(8) -0.1927(8) 0.1523(2) 0.0197(12) Uani 1 1 d . . .
C4B C 0.8030(9) -0.0365(8) 0.1237(2) 0.0223(13) Uani 1 1 d . . .
C5B C 0.7763(8) 0.0551(8) 0.2167(2) 0.0187(12) Uani 1 1 d . . .
C6B C 0.7799(8) 0.1380(8) 0.2591(2) 0.0181(12) Uani 1 1 d . . .
C7B C 0.8575(8) 0.1919(8) 0.3485(2) 0.0194(12) Uani 1 1 d . . .
C8B C 0.8106(8) 0.3581(8) 0.3232(2) 0.0181(12) Uani 1 1 d . . .
C9B C 0.7716(8) 0.3660(7) 0.43687(18) 0.0225(11) Uani 1 1 d . . .
H9B H 0.6302 0.3927 0.4314 0.027 Uiso 1 1 calc R . .
C10B C 0.8304(8) 0.5250(7) 0.41289(18) 0.0214(10) Uani 1 1 d . . .
H10B H 0.9707 0.4974 0.4198 0.026 Uiso 1 1 calc R . .
C11B C 0.6446(8) -0.3205(9) 0.0529(2) 0.0313(13) Uani 1 1 d . . .
H11F H 0.5670 -0.1993 0.0663 0.047 Uiso 1 1 calc R . .
H11E H 0.5930 -0.4130 0.0689 0.047 Uiso 1 1 calc R . .
H11D H 0.6358 -0.3141 0.0161 0.047 Uiso 1 1 calc R . .
C12B C 1.1745(9) -0.3042(11) 0.0512(2) 0.0364(16) Uani 1 1 d . . .
H12E H 1.1857 -0.2985 0.0875 0.055 Uiso 1 1 calc R . .
H12F H 1.2338 -0.2228 0.0318 0.055 Uiso 1 1 calc R . .
H12D H 1.2434 -0.4316 0.0410 0.055 Uiso 1 1 calc R . .
C13B C 0.7996(11) 0.3400(10) 0.4943(2) 0.0358(16) Uani 1 1 d . . .
H13D H 0.9380 0.3141 0.4998 0.054 Uiso 1 1 calc R . .
H13E H 0.7628 0.2362 0.5086 0.054 Uiso 1 1 calc R . .
H13F H 0.7159 0.4532 0.5110 0.054 Uiso 1 1 calc R . .
C14B C 0.7058(11) 0.7127(9) 0.4340(3) 0.0347(15) Uani 1 1 d . . .
H14F H 0.5659 0.7298 0.4352 0.052 Uiso 1 1 calc R . .
H14E H 0.7294 0.8112 0.4121 0.052 Uiso 1 1 calc R . .
H14D H 0.7421 0.7176 0.4684 0.052 Uiso 1 1 calc R . .
N1C N 0.7287(8) 0.3199(8) 0.6423(2) 0.0297(12) Uani 1 1 d . . .
N2C N 0.5657(8) 0.8364(8) 0.5614(2) 0.0337(13) Uani 1 1 d . . .
N3C N 0.7983(9) 0.8198(8) 0.9086(2) 0.0364(14) Uani 1 1 d . . .
N4C N 0.6410(9) 1.3457(8) 0.8225(2) 0.0327(13) Uani 1 1 d . . .
C1C C 0.6914(8) 0.7453(8) 0.6898(2) 0.0185(11) Uani 1 1 d . . .
C2C C 0.7459(8) 0.6363(8) 0.7370(2) 0.0200(12) Uani 1 1 d . . .
H2C H 0.7751 0.5067 0.7382 0.024 Uiso 1 1 calc R . .
C3C C 0.7552(8) 0.7188(9) 0.7790(2) 0.0207(12) Uani 1 1 d . . .
H3C H 0.7889 0.6465 0.8098 0.025 Uiso 1 1 calc R . .
C4C C 0.7154(8) 0.9124(8) 0.7779(2) 0.0177(11) Uani 1 1 d . . .
C5C C 0.6695(8) 1.0191(8) 0.7316(2) 0.0204(12) Uani 1 1 d . . .
H5C H 0.6472 1.1474 0.7307 0.025 Uiso 1 1 calc R . .
C6C C 0.6567(8) 0.9413(7) 0.6885(2) 0.0173(11) Uani 1 1 d . . .
H6C H 0.6254 1.0150 0.6579 0.021 Uiso 1 1 calc R . .
C7C C 0.7027(8) 0.4739(9) 0.6458(2) 0.0218(12) Uani 1 1 d . . .
C8C C 0.6704(8) 0.6644(8) 0.6468(2) 0.0207(12) Uani 1 1 d . . .
C9C C 0.6119(8) 0.7645(8) 0.6000(2) 0.0194(12) Uani 1 1 d . . .
C10C C 0.7654(9) 0.8955(8) 0.8703(2) 0.0257(13) Uani 1 1 d . . .
C11C C 0.7214(8) 0.9958(8) 0.8218(2) 0.0218(12) Uani 1 1 d . . .
C12C C 0.6751(9) 1.1932(9) 0.8224(2) 0.0251(13) Uani 1 1 d . . .
N1D N 0.2798(8) 0.6776(7) 0.3612(2) 0.0316(12) Uani 1 1 d . . .
N2D N 0.4167(8) 0.1497(8) 0.4406(2) 0.0302(12) Uani 1 1 d . . .
N3D N 0.2395(8) 0.1839(8) 0.0902(2) 0.0346(13) Uani 1 1 d . . .
N4D N 0.3497(9) -0.3383(8) 0.1782(2) 0.0368(14) Uani 1 1 d . . .
C1D C 0.3095(7) 0.2579(8) 0.3120(2) 0.0194(12) Uani 1 1 d . . .
C2D C 0.2666(7) 0.3648(8) 0.2654(2) 0.0204(12) Uani 1 1 d . . .
H2D H 0.2418 0.4936 0.2648 0.024 Uiso 1 1 calc R . .
C3D C 0.2602(8) 0.2888(8) 0.2218(2) 0.0203(12) Uani 1 1 d . . .
H3D H 0.2360 0.3633 0.1911 0.024 Uiso 1 1 calc R . .
C4D C 0.2898(8) 0.0947(9) 0.2217(2) 0.0209(12) Uani 1 1 d . . .
C5D C 0.3242(8) -0.0144(8) 0.2702(2) 0.0200(12) Uani 1 1 d . . .
H5D H 0.3397 -0.1413 0.2717 0.024 Uiso 1 1 calc R . .
C6D C 0.3336(8) 0.0655(8) 0.3124(2) 0.0227(13) Uani 1 1 d . . .
H6D H 0.3568 -0.0069 0.3434 0.027 Uiso 1 1 calc R . .
C7D C 0.2996(8) 0.5276(8) 0.3568(2) 0.0222(12) Uani 1 1 d . . .
C8D C 0.3266(8) 0.3340(8) 0.3548(2) 0.0213(12) Uani 1 1 d . . .
C9D C 0.3744(8) 0.2282(9) 0.4020(2) 0.0225(13) Uani 1 1 d . . .
C10D C 0.2627(9) 0.1082(9) 0.1299(2) 0.0240(13) Uani 1 1 d . . .
C11D C 0.2904(8) 0.0101(8) 0.1784(2) 0.0208(12) Uani 1 1 d . . .
C12D C 0.3205(9) -0.1826(9) 0.1785(2) 0.0246(13) 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
S1A C3A 1.740(6) . ?
S1A C1A 1.811(5) . ?
S2A C4A 1.752(6) . ?
S2A C2A 1.824(6) . ?
S3A C3A 1.756(6) . ?
S3A C5A 1.759(6) . ?
S4A C4A 1.754(6) . ?
S4A C5A 1.757(5) . ?
S5A C7A 1.747(6) . ?
S5A C6A 1.748(5) . ?
S6A C8A 1.758(6) . ?
S6A C6A 1.767(6) . ?
S7A C7A 1.743(6) . ?
S7A C9A 1.839(5) . ?
S8A C8A 1.750(6) . ?
S8A C10A 1.824(5) . ?
C1A C11A 1.531(8) . ?
C1A C2A 1.548(7) . ?
C2A C12A 1.510(8) . ?
C3A C4A 1.359(8) . ?
C5A C6A 1.350(7) . ?
C7A C8A 1.336(8) . ?
C9A C13A 1.522(8) . ?
C9A C10A 1.532(7) . ?
C10A C14A 1.535(8) . ?
S1B C3B 1.750(6) . ?
S1B C1B 1.825(5) . ?
S2B C4B 1.738(6) . ?
S2B C2B 1.814(6) . ?
S3B C3B 1.753(6) . ?
S3B C5B 1.762(6) . ?
S4B C5B 1.752(6) . ?
S4B C4B 1.779(6) . ?
S5B C7B 1.764(6) . ?
S5B C6B 1.767(6) . ?
S6B C6B 1.752(6) . ?
S6B C8B 1.770(6) . ?
S7B C7B 1.735(6) . ?
S7B C9B 1.817(5) . ?
S8B C8B 1.732(6) . ?
S8B C10B 1.839(5) . ?
C1B C2B 1.519(7) . ?
C1B C11B 1.551(7) . ?
C2B C12B 1.529(8) . ?
C3B C4B 1.338(8) . ?
C5B C6B 1.350(7) . ?
C7B C8B 1.347(8) . ?
C9B C10B 1.528(7) . ?
C9B C13B 1.542(8) . ?
C10B C14B 1.527(8) . ?
N1C C7C 1.152(8) . ?
N2C C9C 1.143(7) . ?
N3C C10C 1.130(8) . ?
N4C C12C 1.120(8) . ?
C1C C8C 1.394(8) . ?
C1C C6C 1.450(7) . ?
C1C C2C 1.453(8) . ?
C2C C3C 1.350(8) . ?
C3C C4C 1.425(8) . ?
C4C C11C 1.391(8) . ?
C4C C5C 1.418(8) . ?
C5C C6C 1.363(8) . ?
C7C C8C 1.415(8) . ?
C8C C9C 1.424(8) . ?
C10C C11C 1.447(8) . ?
C11C C12C 1.447(8) . ?
N1D C7D 1.137(8) . ?
N2D C9D 1.157(8) . ?
N3D C10D 1.159(8) . ?
N4D C12D 1.152(8) . ?
C1D C8D 1.357(8) . ?
C1D C2D 1.426(8) . ?
C1D C6D 1.441(8) . ?
C2D C3D 1.353(8) . ?
C3D C4D 1.445(8) . ?
C4D C11D 1.370(8) . ?
C4D C5D 1.470(8) . ?
C5D C6D 1.343(8) . ?
C7D C8D 1.451(8) . ?
C8D C9D 1.437(8) . ?
C10D C11D 1.431(8) . ?
C11D C12D 1.434(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
C3A S1A C1A 101.0(3) . . ?
C4A S2A C2A 101.4(3) . . ?
C3A S3A C5A 95.0(3) . . ?
C4A S4A C5A 94.2(3) . . ?
C7A S5A C6A 94.6(3) . . ?
C8A S6A C6A 93.3(3) . . ?
C7A S7A C9A 105.9(3) . . ?
C8A S8A C10A 98.8(3) . . ?
C11A C1A C2A 113.7(5) . . ?
C11A C1A S1A 111.9(4) . . ?
C2A C1A S1A 112.1(4) . . ?
C12A C2A C1A 114.0(5) . . ?
C12A C2A S2A 113.2(4) . . ?
C1A C2A S2A 111.3(4) . . ?
C4A C3A S1A 128.6(4) . . ?
C4A C3A S3A 116.2(4) . . ?
S1A C3A S3A 115.2(3) . . ?
C3A C4A S2A 128.3(5) . . ?
C3A C4A S4A 117.9(4) . . ?
S2A C4A S4A 113.8(3) . . ?
C6A C5A S4A 123.7(4) . . ?
C6A C5A S3A 121.9(4) . . ?
S4A C5A S3A 114.4(3) . . ?
C5A C6A S5A 122.9(4) . . ?
C5A C6A S6A 122.3(4) . . ?
S5A C6A S6A 114.8(3) . . ?
C8A C7A S7A 127.7(4) . . ?
C8A C7A S5A 117.0(4) . . ?
S7A C7A S5A 115.2(3) . . ?
C7A C8A S8A 124.1(4) . . ?
C7A C8A S6A 118.3(4) . . ?
S8A C8A S6A 117.2(3) . . ?
C13A C9A C10A 113.1(5) . . ?
C13A C9A S7A 105.8(4) . . ?
C10A C9A S7A 114.7(3) . . ?
C9A C10A C14A 111.9(4) . . ?
C9A C10A S8A 112.1(4) . . ?
C14A C10A S8A 105.0(4) . . ?
C3B S1B C1B 101.5(3) . . ?
C4B S2B C2B 100.0(3) . . ?
C3B S3B C5B 94.4(3) . . ?
C5B S4B C4B 94.4(3) . . ?
C7B S5B C6B 94.4(3) . . ?
C6B S6B C8B 94.7(3) . . ?
C7B S7B C9B 99.3(3) . . ?
C8B S8B C10B 105.4(2) . . ?
C2B C1B C11B 113.3(4) . . ?
C2B C1B S1B 112.3(3) . . ?
C11B C1B S1B 111.5(4) . . ?
C1B C2B C12B 111.9(5) . . ?
C1B C2B S2B 113.0(4) . . ?
C12B C2B S2B 111.8(4) . . ?
C4B C3B S1B 128.6(4) . . ?
C4B C3B S3B 118.3(4) . . ?
S1B C3B S3B 113.1(3) . . ?
C3B C4B S2B 129.2(5) . . ?
C3B C4B S4B 116.3(4) . . ?
S2B C4B S4B 114.5(3) . . ?
C6B C5B S4B 124.0(4) . . ?
C6B C5B S3B 121.3(4) . . ?
S4B C5B S3B 114.7(3) . . ?
C5B C6B S6B 124.0(4) . . ?
C5B C6B S5B 121.4(4) . . ?
S6B C6B S5B 114.4(3) . . ?
C8B C7B S7B 125.3(5) . . ?
C8B C7B S5B 117.3(4) . . ?
S7B C7B S5B 117.0(3) . . ?
C7B C8B S8B 128.5(4) . . ?
C7B C8B S6B 116.9(4) . . ?
S8B C8B S6B 114.6(3) . . ?
C10B C9B C13B 111.1(5) . . ?
C10B C9B S7B 112.3(4) . . ?
C13B C9B S7B 105.5(4) . . ?
C14B C10B C9B 113.7(5) . . ?
C14B C10B S8B 104.3(4) . . ?
C9B C10B S8B 114.9(3) . . ?
C8C C1C C6C 120.5(5) . . ?
C8C C1C C2C 121.0(5) . . ?
C6C C1C C2C 118.5(5) . . ?
C3C C2C C1C 120.2(6) . . ?
C2C C3C C4C 121.0(5) . . ?
C11C C4C C5C 120.4(6) . . ?
C11C C4C C3C 120.3(5) . . ?
C5C C4C C3C 119.3(5) . . ?
C6C C5C C4C 121.4(6) . . ?
C5C C6C C1C 119.4(5) . . ?
N1C C7C C8C 176.5(6) . . ?
C1C C8C C7C 123.0(5) . . ?
C1C C8C C9C 123.7(6) . . ?
C7C C8C C9C 113.3(5) . . ?
N2C C9C C8C 176.4(7) . . ?
N3C C10C C11C 178.9(7) . . ?
C4C C11C C12C 121.7(5) . . ?
C4C C11C C10C 123.2(6) . . ?
C12C C11C C10C 115.1(5) . . ?
N4C C12C C11C 179.2(8) . . ?
C8D C1D C2D 121.4(6) . . ?
C8D C1D C6D 120.9(5) . . ?
C2D C1D C6D 117.7(5) . . ?
C3D C2D C1D 122.1(6) . . ?
C2D C3D C4D 120.3(5) . . ?
C11D C4D C3D 122.5(5) . . ?
C11D C4D C5D 119.6(6) . . ?
C3D C4D C5D 117.9(5) . . ?
C6D C5D C4D 119.9(5) . . ?
C5D C6D C1D 122.0(5) . . ?
N1D C7D C8D 176.3(7) . . ?
C1D C8D C9D 122.5(6) . . ?
C1D C8D C7D 123.3(5) . . ?
C9D C8D C7D 114.3(5) . . ?
N2D C9D C8D 176.4(7) . . ?
N3D C10D C11D 178.2(7) . . ?
C4D C11D C10D 122.1(6) . . ?
C4D C11D C12D 122.3(5) . . ?
C10D C11D C12D 115.6(5) . . ?
N4D C12D C11D 178.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.089
_vrf_PLAT111_tmettcnq            
; 
PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry .....         97 %Fit
RESPONSE:  The stucture is close to centrosymmetric, but the two
donor molecules have the same chirality (SSSS).
;
_database_code_depnum_ccdc_archive 'CCDC 976560'

#===END

data_TMETTCNQTHF

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 S,S,S,S-TMET.TCNQ.0.5THF
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 N8 O1 S16'
_chemical_formula_weight         1361.98

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.31800(10)
_cell_length_b                   7.83250(10)
_cell_length_c                   28.2325(6)
_cell_angle_alpha                94.2870(10)
_cell_angle_beta                 95.5350(10)
_cell_angle_gamma                110.9930(10)
_cell_volume                     1493.34(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    31321
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'


_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28144
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.48
_reflns_number_total             12286
_reflns_number_gt                10819
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0124P)²+0.9729P] 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   0.08(6)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         12286
_refine_ls_number_parameters     738
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
O1E O 0.9236(4) 0.9981(4) 0.34820(10) 0.0354(7) Uani 1 1 d . . .
C1E C 0.8408(7) 1.1113(7) 0.32410(19) 0.0368(12) Uani 1 1 d . . .
H1E1 H 0.9263 1.1746 0.3007 0.044 Uiso 1 1 calc R . .
H1E2 H 0.8265 1.2054 0.3473 0.044 Uiso 1 1 calc R . .
C2E C 0.6391(7) 0.9839(8) 0.29847(19) 0.0524(15) Uani 1 1 d . . .
H2E1 H 0.6460 0.9507 0.2643 0.063 Uiso 1 1 calc R . .
H2E2 H 0.5399 1.0421 0.3005 0.063 Uiso 1 1 calc R . .
C3E C 0.5885(7) 0.8126(7) 0.32610(19) 0.0414(13) Uani 1 1 d . . .
H3E1 H 0.4620 0.7874 0.3392 0.050 Uiso 1 1 calc R . .
H3E2 H 0.5809 0.7021 0.3053 0.050 Uiso 1 1 calc R . .
C4E C 0.7606(6) 0.8692(6) 0.36572(18) 0.0365(12) Uani 1 1 d . . .
H4E1 H 0.7291 0.9261 0.3948 0.044 Uiso 1 1 calc R . .
H4E2 H 0.7910 0.7608 0.3739 0.044 Uiso 1 1 calc R . .
S1A S 0.56134(14) 1.29501(13) 0.70371(4) 0.0185(2) Uani 1 1 d . . .
S2A S 0.51310(16) 0.93424(14) 0.77575(4) 0.0230(2) Uani 1 1 d . . .
S3A S 0.44985(14) 1.00211(13) 0.62365(4) 0.0159(2) Uani 1 1 d . . .
S4A S 0.39402(14) 0.69581(13) 0.68274(4) 0.0183(2) Uani 1 1 d . . .
S5A S 0.44342(14) 0.74533(13) 0.53011(4) 0.0158(2) Uani 1 1 d . . .
S6A S 0.36478(13) 0.42253(13) 0.58431(4) 0.0158(2) Uani 1 1 d . . .
S7A S 0.51710(14) 0.55366(13) 0.44312(4) 0.0177(2) Uani 1 1 d . . .
S8A S 0.42971(14) 0.18361(13) 0.50703(4) 0.0173(2) Uani 1 1 d . . .
C1A C 0.5458(5) 1.2966(5) 0.76755(12) 0.0185(7) Uani 1 1 d . . .
H1A H 0.6205 1.4267 0.7820 0.022 Uiso 1 1 calc R . .
C2A C 0.6510(5) 1.1812(5) 0.79124(12) 0.0216(8) Uani 1 1 d . . .
H2A H 0.6555 1.2077 0.8266 0.026 Uiso 1 1 calc R . .
C3A C 0.4956(6) 1.0601(5) 0.68606(15) 0.0161(9) Uani 1 1 d . . .
C4A C 0.4749(6) 0.9219(6) 0.71346(15) 0.0169(9) Uani 1 1 d . . .
C5A C 0.4201(5) 0.7696(5) 0.62576(14) 0.0128(8) Uani 1 1 d . . .
C6A C 0.4151(5) 0.6612(5) 0.58613(15) 0.0151(9) Uani 1 1 d . . .
C7A C 0.4661(5) 0.5482(6) 0.50199(15) 0.0142(8) Uani 1 1 d . . .
C8A C 0.4303(5) 0.4006(6) 0.52677(15) 0.0155(9) Uani 1 1 d . . .
C9A C 0.3633(5) 0.3169(4) 0.41839(12) 0.0172(7) Uani 1 1 d . . .
H9A H 0.2231 0.2934 0.4232 0.021 Uiso 1 1 calc R . .
C10A C 0.4292(5) 0.1756(5) 0.44156(12) 0.0171(7) Uani 1 1 d . . .
H10A H 0.5668 0.1971 0.4348 0.021 Uiso 1 1 calc R . .
C11A C 0.3334(5) 1.2502(5) 0.77872(14) 0.0245(8) Uani 1 1 d . . .
H11A H 0.2518 1.1247 0.7643 0.037 Uiso 1 1 calc R . .
H11B H 0.2798 1.3373 0.7655 0.037 Uiso 1 1 calc R . .
H11C H 0.3328 1.2589 0.8135 0.037 Uiso 1 1 calc R . .
C12A C 0.8645(6) 1.2369(7) 0.78130(17) 0.0286(10) Uani 1 1 d . . .
H12A H 0.8672 1.2143 0.7468 0.043 Uiso 1 1 calc R . .
H12B H 0.9279 1.1642 0.7984 0.043 Uiso 1 1 calc R . .
H12C H 0.9357 1.3681 0.7923 0.043 Uiso 1 1 calc R . .
C13A C 0.3798(6) 0.3090(6) 0.36447(15) 0.0237(10) Uani 1 1 d . . .
H13A H 0.5156 0.3256 0.3595 0.035 Uiso 1 1 calc R . .
H13B H 0.3448 0.4071 0.3513 0.035 Uiso 1 1 calc R . .
H13C H 0.2895 0.1892 0.3482 0.035 Uiso 1 1 calc R . .
C14A C 0.3003(7) -0.0233(6) 0.42208(17) 0.0247(10) Uani 1 1 d . . .
H14A H 0.1629 -0.0460 0.4267 0.037 Uiso 1 1 calc R . .
H14B H 0.3465 -0.1075 0.4392 0.037 Uiso 1 1 calc R . .
H14C H 0.3089 -0.0438 0.3878 0.037 Uiso 1 1 calc R . .
S1B S 0.82281(15) -0.37057(14) -0.04888(4) 0.0200(2) Uani 1 1 d . . .
S2B S 0.91228(17) 0.00757(15) -0.11609(4) 0.0247(2) Uani 1 1 d . . .
S3B S 0.93854(13) -0.08556(13) 0.03447(4) 0.0162(2) Uani 1 1 d . . .
S4B S 1.02631(14) 0.23064(13) -0.02216(4) 0.0173(2) Uani 1 1 d . . .
S5B S 0.94135(13) 0.17566(13) 0.12869(4) 0.0157(2) Uani 1 1 d . . .
S6B S 1.04086(13) 0.49837(13) 0.07387(4) 0.0151(2) Uani 1 1 d . . .
S7B S 0.83962(14) 0.35886(13) 0.21170(4) 0.0176(2) Uani 1 1 d . . .
S8B S 0.97521(14) 0.73993(13) 0.15243(4) 0.0171(2) Uani 1 1 d . . .
C1B C 0.7380(5) -0.3693(5) -0.11183(12) 0.0201(8) Uani 1 1 d . . .
H1B H 0.7226 -0.4921 -0.1283 0.024 Uiso 1 1 calc R . .
C2B C 0.8920(5) -0.2266(5) -0.13590(12) 0.0210(7) Uani 1 1 d . . .
H2B H 0.8418 -0.2500 -0.1709 0.025 Uiso 1 1 calc R . .
C3B C 0.8977(5) -0.1360(6) -0.02855(15) 0.0160(9) Uani 1 1 d . . .
C4B C 0.9353(6) 0.0077(6) -0.05407(15) 0.0176(9) Uani 1 1 d . . .
C5B C 0.9797(5) 0.1492(6) 0.03362(15) 0.0156(8) Uani 1 1 d . . .
C6B C 0.9845(5) 0.2596(5) 0.07320(15) 0.0136(8) Uani 1 1 d . . .
C7B C 0.9150(5) 0.3757(5) 0.15488(15) 0.0149(8) Uani 1 1 d . . .
C8B C 0.9623(5) 0.5215(5) 0.13042(15) 0.0141(8) Uani 1 1 d . . .
C9B C 0.9129(5) 0.5977(4) 0.23977(12) 0.0176(7) Uani 1 1 d . . .
H9B H 0.7919 0.6294 0.2388 0.021 Uiso 1 1 calc R . .
C10B C 1.0649(5) 0.7405(5) 0.21567(12) 0.0188(7) Uani 1 1 d . . .
H10B H 1.1897 0.7149 0.2177 0.023 Uiso 1 1 calc R . .
C11B C 0.5335(6) -0.3586(6) -0.11848(16) 0.0262(10) Uani 1 1 d . . .
H11D H 0.5378 -0.2438 -0.1011 0.039 Uiso 1 1 calc R . .
H11E H 0.4395 -0.4637 -0.1060 0.039 Uiso 1 1 calc R . .
H11F H 0.4915 -0.3615 -0.1527 0.039 Uiso 1 1 calc R . .
C12B C 1.0935(5) -0.2453(6) -0.13130(15) 0.0286(9) Uani 1 1 d . . .
H12D H 1.1525 -0.2166 -0.0976 0.043 Uiso 1 1 calc R . .
H12E H 1.1799 -0.1595 -0.1505 0.043 Uiso 1 1 calc R . .
H12F H 1.0774 -0.3716 -0.1428 0.043 Uiso 1 1 calc R . .
C13B C 0.9860(7) 0.5947(6) 0.29201(16) 0.0275(11) Uani 1 1 d . . .
H13D H 1.1114 0.5751 0.2940 0.041 Uiso 1 1 calc R . .
H13E H 0.8880 0.4945 0.3052 0.041 Uiso 1 1 calc R . .
H13F H 1.0057 0.7125 0.3104 0.041 Uiso 1 1 calc R . .
C14B C 1.1098(7) 0.9370(6) 0.23833(17) 0.0286(11) Uani 1 1 d . . .
H14D H 0.9899 0.9657 0.2341 0.043 Uiso 1 1 calc R . .
H14E H 1.2129 1.0234 0.2228 0.043 Uiso 1 1 calc R . .
H14F H 1.1555 0.9479 0.2726 0.043 Uiso 1 1 calc R . .
N1C N 0.3601(5) 0.3897(5) 0.24248(14) 0.0262(9) Uani 1 1 d . . .
N2C N 0.5063(5) 0.8562(5) 0.16508(14) 0.0230(8) Uani 1 1 d . . .
N3C N 0.3807(6) -0.2770(5) -0.00373(14) 0.0268(9) Uani 1 1 d . . .
N4C N 0.5157(5) 0.1940(5) -0.08515(14) 0.0280(9) Uani 1 1 d . . .
C1C C 0.4592(5) 0.4025(5) 0.12146(14) 0.0134(8) Uani 1 1 d . . .
C2C C 0.4255(5) 0.2098(6) 0.12207(15) 0.0155(9) Uani 1 1 d . . .
H2C H 0.3998 0.1555 0.1509 0.019 Uiso 1 1 calc R . .
C3C C 0.4300(5) 0.1063(6) 0.08259(15) 0.0162(9) Uani 1 1 d . . .
H3C H 0.4098 -0.0198 0.0841 0.019 Uiso 1 1 calc R . .
C4C C 0.4649(5) 0.1823(5) 0.03772(14) 0.0127(8) Uani 1 1 d . . .
C5C C 0.5049(5) 0.3770(6) 0.03775(15) 0.0157(8) Uani 1 1 d . . .
H5C H 0.5334 0.4321 0.0091 0.019 Uiso 1 1 calc R . .
C6C C 0.5025(5) 0.4809(5) 0.07735(14) 0.0137(8) Uani 1 1 d . . .
H6C H 0.5298 0.6085 0.0764 0.016 Uiso 1 1 calc R . .
C7C C 0.3976(6) 0.4365(6) 0.20618(16) 0.0179(9) Uani 1 1 d . . .
C8C C 0.4468(5) 0.5089(5) 0.16140(15) 0.0150(8) Uani 1 1 d . . .
C9C C 0.4827(6) 0.7035(6) 0.16217(15) 0.0174(9) Uani 1 1 d . . .
C10C C 0.4164(6) -0.1217(6) -0.00342(16) 0.0186(9) Uani 1 1 d . . .
C11C C 0.4604(5) 0.0721(6) -0.00303(15) 0.0181(9) Uani 1 1 d . . .
C12C C 0.4907(6) 0.1427(6) -0.04850(16) 0.0192(9) Uani 1 1 d . . .
N1D N 0.9165(6) 0.7210(5) 0.74315(14) 0.0296(9) Uani 1 1 d . . .
N2D N 1.0009(6) 1.1853(5) 0.66033(14) 0.0272(9) Uani 1 1 d . . .
N3D N 0.8985(5) 0.0664(5) 0.49064(14) 0.0239(8) Uani 1 1 d . . .
N4D N 1.0037(5) 0.5354(5) 0.41242(14) 0.0221(8) Uani 1 1 d . . .
C1D C 0.9353(5) 0.7301(6) 0.61891(15) 0.0170(9) Uani 1 1 d . . .
C2D C 0.9057(5) 0.5390(5) 0.61953(15) 0.0156(8) Uani 1 1 d . . .
H2D H 0.8880 0.4858 0.6487 0.019 Uiso 1 1 calc R . .
C3D C 0.9026(5) 0.4334(6) 0.57880(15) 0.0167(9) Uani 1 1 d . . .
H3D H 0.8800 0.3065 0.5797 0.020 Uiso 1 1 calc R . .
C4D C 0.9332(5) 0.5115(5) 0.53434(15) 0.0157(9) Uani 1 1 d . . .
C5D C 0.9553(5) 0.7030(5) 0.53339(15) 0.0158(9) Uani 1 1 d . . .
H5D H 0.9694 0.7552 0.5040 0.019 Uiso 1 1 calc R . .
C6D C 0.9562(6) 0.8082(6) 0.57381(15) 0.0163(9) Uani 1 1 d . . .
H6D H 0.9705 0.9331 0.5726 0.020 Uiso 1 1 calc R . .
C7D C 0.9284(6) 0.7731(6) 0.70645(16) 0.0187(9) Uani 1 1 d . . .
C8D C 0.9454(5) 0.8406(6) 0.66071(15) 0.0153(8) Uani 1 1 d . . .
C9D C 0.9766(6) 1.0333(6) 0.66058(16) 0.0195(9) Uani 1 1 d . . .
C10D C 0.9185(6) 0.2189(6) 0.49271(15) 0.0170(9) Uani 1 1 d . . .
C11D C 0.9422(5) 0.4080(6) 0.49353(15) 0.0155(8) Uani 1 1 d . . .
C12D C 0.9768(5) 0.4824(5) 0.44903(16) 0.0163(9) 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
O1E C1E 1.418(5) . ?
O1E C4E 1.418(5) . ?
C1E C2E 1.526(7) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E C3E 1.550(8) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
C3E C4E 1.512(7) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9900 . ?
C4E H4E2 0.9900 . ?
S1A C3A 1.746(4) . ?
S1A C1A 1.816(4) . ?
S2A C4A 1.744(4) . ?
S2A C2A 1.828(4) . ?
S3A C3A 1.755(4) . ?
S3A C5A 1.761(4) . ?
S4A C5A 1.755(4) . ?
S4A C4A 1.777(4) . ?
S5A C7A 1.751(4) . ?
S5A C6A 1.761(4) . ?
S6A C8A 1.751(4) . ?
S6A C6A 1.766(4) . ?
S7A C7A 1.739(4) . ?
S7A C9A 1.831(3) . ?
S8A C8A 1.747(4) . ?
S8A C10A 1.844(3) . ?
C1A C11A 1.535(5) . ?
C1A C2A 1.532(5) . ?
C1A H1A 1.0000 . ?
C2A C12A 1.525(5) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.351(6) . ?
C5A C6A 1.343(5) . ?
C7A C8A 1.354(6) . ?
C9A C10A 1.521(5) . ?
C9A C13A 1.537(5) . ?
C9A H9A 1.0000 . ?
C10A C14A 1.529(5) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
S1B C3B 1.751(4) . ?
S1B C1B 1.827(4) . ?
S2B C4B 1.743(4) . ?
S2B C2B 1.826(4) . ?
S3B C5B 1.756(4) . ?
S3B C3B 1.766(4) . ?
S4B C5B 1.761(4) . ?
S4B C4B 1.766(4) . ?
S5B C6B 1.757(4) . ?
S5B C7B 1.763(4) . ?
S6B C6B 1.763(4) . ?
S6B C8B 1.767(4) . ?
S7B C7B 1.745(4) . ?
S7B C9B 1.842(3) . ?
S8B C8B 1.742(4) . ?
S8B C10B 1.841(4) . ?
C1B C11B 1.523(5) . ?
C1B C2B 1.530(5) . ?
C1B H1B 1.0000 . ?
C2B C12B 1.527(5) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.342(6) . ?
C5B C6B 1.350(5) . ?
C7B C8B 1.335(5) . ?
C9B C10B 1.523(4) . ?
C9B C13B 1.525(6) . ?
C9B H9B 1.0000 . ?
C10B C14B 1.528(5) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
N1C C7C 1.140(5) . ?
N2C C9C 1.141(5) . ?
N3C C10C 1.148(6) . ?
N4C C12C 1.145(5) . ?
C1C C8C 1.381(5) . ?
C1C C2C 1.441(6) . ?
C1C C6C 1.442(5) . ?
C2C C3C 1.339(6) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.446(6) . ?
C3C H3C 0.9500 . ?
C4C C11C 1.376(5) . ?
C4C C5C 1.446(5) . ?
C5C C6C 1.338(6) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C C8C 1.448(6) . ?
C8C C9C 1.449(6) . ?
C10C C11C 1.433(6) . ?
C11C C12C 1.441(6) . ?
N1D C7D 1.141(5) . ?
N2D C9D 1.140(6) . ?
N3D C10D 1.146(5) . ?
N4D C12D 1.151(5) . ?
C1D C8D 1.390(6) . ?
C1D C2D 1.435(6) . ?
C1D C6D 1.451(6) . ?
C2D C3D 1.359(6) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.439(6) . ?
C3D H3D 0.9500 . ?
C4D C11D 1.379(6) . ?
C4D C5D 1.453(6) . ?
C5D C6D 1.355(6) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D C8D 1.431(6) . ?
C8D C9D 1.444(6) . ?
C10D C11D 1.426(6) . ?
C11D C12D 1.431(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
C1E O1E C4E 103.9(3) . . ?
O1E C1E C2E 106.4(4) . . ?
O1E C1E H1E1 110.4 . . ?
C2E C1E H1E1 110.4 . . ?
O1E C1E H1E2 110.4 . . ?
C2E C1E H1E2 110.4 . . ?
H1E1 C1E H1E2 108.6 . . ?
C1E C2E C3E 103.4(4) . . ?
C1E C2E H2E1 111.1 . . ?
C3E C2E H2E1 111.1 . . ?
C1E C2E H2E2 111.1 . . ?
C3E C2E H2E2 111.1 . . ?
H2E1 C2E H2E2 109.0 . . ?
C4E C3E C2E 102.5(4) . . ?
C4E C3E H3E1 111.3 . . ?
C2E C3E H3E1 111.3 . . ?
C4E C3E H3E2 111.3 . . ?
C2E C3E H3E2 111.3 . . ?
H3E1 C3E H3E2 109.2 . . ?
O1E C4E C3E 106.7(4) . . ?
O1E C4E H4E1 110.4 . . ?
C3E C4E H4E1 110.4 . . ?
O1E C4E H4E2 110.4 . . ?
C3E C4E H4E2 110.4 . . ?
H4E1 C4E H4E2 108.6 . . ?
C3A S1A C1A 101.15(18) . . ?
C4A S2A C2A 100.29(19) . . ?
C3A S3A C5A 94.98(19) . . ?
C5A S4A C4A 94.6(2) . . ?
C7A S5A C6A 94.6(2) . . ?
C8A S6A C6A 94.5(2) . . ?
C7A S7A C9A 99.82(17) . . ?
C8A S8A C10A 106.15(18) . . ?
C11A C1A C2A 113.7(3) . . ?
C11A C1A S1A 112.3(3) . . ?
C2A C1A S1A 112.4(2) . . ?
C11A C1A H1A 105.9 . . ?
C2A C1A H1A 105.9 . . ?
S1A C1A H1A 105.9 . . ?
C12A C2A C1A 112.3(3) . . ?
C12A C2A S2A 112.0(3) . . ?
C1A C2A S2A 112.0(2) . . ?
C12A C2A H2A 106.7 . . ?
C1A C2A H2A 106.7 . . ?
S2A C2A H2A 106.7 . . ?
C4A C3A S1A 129.1(3) . . ?
C4A C3A S3A 117.4(3) . . ?
S1A C3A S3A 113.4(2) . . ?
C3A C4A S2A 128.6(3) . . ?
C3A C4A S4A 116.6(3) . . ?
S2A C4A S4A 114.8(2) . . ?
C6A C5A S4A 124.3(3) . . ?
C6A C5A S3A 121.2(3) . . ?
S4A C5A S3A 114.4(2) . . ?
C5A C6A S5A 121.8(3) . . ?
C5A C6A S6A 123.9(3) . . ?
S5A C6A S6A 114.2(2) . . ?
C8A C7A S7A 125.4(3) . . ?
C8A C7A S5A 117.4(3) . . ?
S7A C7A S5A 117.1(2) . . ?
C7A C8A S8A 127.6(3) . . ?
C7A C8A S6A 117.3(3) . . ?
S8A C8A S6A 115.1(2) . . ?
C10A C9A C13A 111.9(3) . . ?
C10A C9A S7A 112.5(2) . . ?
C13A C9A S7A 104.9(2) . . ?
C10A C9A H9A 109.2 . . ?
C13A C9A H9A 109.2 . . ?
S7A C9A H9A 109.2 . . ?
C9A C10A C14A 113.3(3) . . ?
C9A C10A S8A 115.2(2) . . ?
C14A C10A S8A 104.6(3) . . ?
C9A C10A H10A 107.8 . . ?
C14A C10A H10A 107.8 . . ?
S8A C10A H10A 107.8 . . ?
C1A C11A H11A 109.5 . . ?
C1A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C1A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C2A C12A H12A 109.5 . . ?
C2A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C2A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C9A C13A H13A 109.5 . . ?
C9A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C9A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10A C14A H14A 109.5 . . ?
C10A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C10A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C3B S1B C1B 100.15(19) . . ?
C4B S2B C2B 101.26(19) . . ?
C5B S3B C3B 94.4(2) . . ?
C5B S4B C4B 93.9(2) . . ?
C6B S5B C7B 94.18(19) . . ?
C6B S6B C8B 93.77(19) . . ?
C7B S7B C9B 105.64(17) . . ?
C8B S8B C10B 98.84(18) . . ?
C11B C1B C2B 114.3(3) . . ?
C11B C1B S1B 111.8(3) . . ?
C2B C1B S1B 112.4(2) . . ?
C11B C1B H1B 105.9 . . ?
C2B C1B H1B 105.9 . . ?
S1B C1B H1B 105.9 . . ?
C12B C2B C1B 113.8(3) . . ?
C12B C2B S2B 111.7(3) . . ?
C1B C2B S2B 111.7(2) . . ?
C12B C2B H2B 106.3 . . ?
C1B C2B H2B 106.3 . . ?
S2B C2B H2B 106.3 . . ?
C4B C3B S1B 129.0(3) . . ?
C4B C3B S3B 116.8(3) . . ?
S1B C3B S3B 114.2(2) . . ?
C3B C4B S2B 128.8(3) . . ?
C3B C4B S4B 117.7(3) . . ?
S2B C4B S4B 113.6(2) . . ?
C6B C5B S3B 122.5(3) . . ?
C6B C5B S4B 122.9(3) . . ?
S3B C5B S4B 114.5(2) . . ?
C5B C6B S5B 122.1(3) . . ?
C5B C6B S6B 123.1(3) . . ?
S5B C6B S6B 114.8(2) . . ?
C8B C7B S7B 128.2(3) . . ?
C8B C7B S5B 117.2(3) . . ?
S7B C7B S5B 114.5(2) . . ?
C7B C8B S8B 124.8(3) . . ?
C7B C8B S6B 117.8(3) . . ?
S8B C8B S6B 117.1(2) . . ?
C10B C9B C13B 112.5(3) . . ?
C10B C9B S7B 114.6(2) . . ?
C13B C9B S7B 105.2(3) . . ?
C10B C9B H9B 108.1 . . ?
C13B C9B H9B 108.1 . . ?
S7B C9B H9B 108.1 . . ?
C9B C10B C14B 112.3(3) . . ?
C9B C10B S8B 111.8(2) . . ?
C14B C10B S8B 104.4(3) . . ?
C9B C10B H10B 109.4 . . ?
C14B C10B H10B 109.4 . . ?
S8B C10B H10B 109.4 . . ?
C1B C11B H11D 109.5 . . ?
C1B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C1B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C2B C12B H12D 109.5 . . ?
C2B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C2B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9B C13B H13D 109.5 . . ?
C9B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C9B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C10B C14B H14D 109.5 . . ?
C10B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C10B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C8C C1C C2C 121.4(4) . . ?
C8C C1C C6C 120.7(4) . . ?
C2C C1C C6C 117.9(4) . . ?
C3C C2C C1C 120.9(4) . . ?
C3C C2C H2C 119.5 . . ?
C1C C2C H2C 119.5 . . ?
C2C C3C C4C 121.4(4) . . ?
C2C C3C H3C 119.3 . . ?
C4C C3C H3C 119.3 . . ?
C11C C4C C5C 122.0(4) . . ?
C11C C4C C3C 120.7(4) . . ?
C5C C4C C3C 117.3(4) . . ?
C6C C5C C4C 121.2(4) . . ?
C6C C5C H5C 119.4 . . ?
C4C C5C H5C 119.4 . . ?
C5C C6C C1C 121.2(4) . . ?
C5C C6C H6C 119.4 . . ?
C1C C6C H6C 119.4 . . ?
N1C C7C C8C 176.0(5) . . ?
C1C C8C C7C 123.1(4) . . ?
C1C C8C C9C 122.8(4) . . ?
C7C C8C C9C 114.1(4) . . ?
N2C C9C C8C 176.2(4) . . ?
N3C C10C C11C 179.9(6) . . ?
C4C C11C C10C 122.1(4) . . ?
C4C C11C C12C 122.1(4) . . ?
C10C C11C C12C 115.7(4) . . ?
N4C C12C C11C 177.9(5) . . ?
C8D C1D C2D 121.0(4) . . ?
C8D C1D C6D 119.9(4) . . ?
C2D C1D C6D 119.1(4) . . ?
C3D C2D C1D 120.7(4) . . ?
C3D C2D H2D 119.7 . . ?
C1D C2D H2D 119.7 . . ?
C2D C3D C4D 120.8(4) . . ?
C2D C3D H3D 119.6 . . ?
C4D C3D H3D 119.6 . . ?
C11D C4D C3D 121.1(4) . . ?
C11D C4D C5D 120.5(4) . . ?
C3D C4D C5D 118.4(4) . . ?
C6D C5D C4D 120.9(4) . . ?
C6D C5D H5D 119.5 . . ?
C4D C5D H5D 119.5 . . ?
C5D C6D C1D 120.1(4) . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
N1D C7D C8D 179.2(5) . . ?
C1D C8D C7D 122.8(4) . . ?
C1D C8D C9D 121.5(4) . . ?
C7D C8D C9D 115.7(4) . . ?
N2D C9D C8D 179.8(6) . . ?
N3D C10D C11D 178.0(5) . . ?
C4D C11D C10D 122.3(4) . . ?
C4D C11D C12D 122.5(4) . . ?
C10D C11D C12D 115.1(4) . . ?
N4D C12D C11D 177.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.071
_vrf_PLAT111_TMETTCNQTHF         
; 
PROBLEM:  ADDSYM Detects (Pseudo) Centre of Symmetry .....96 %Fit

RESPONSE: Yes, but molecule is single enantiomer and it is
only a pseudocentre. Chirality in the ethylene bridges.
;
_database_code_depnum_ccdc_archive 'CCDC 976561'

#===END

data_tmettcnqf4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
S,S,S,S -Tetramethyl-BEDT-TTF.TCNQ-F4 complex
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 F4 N4 S8'
_chemical_formula_weight         716.91

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   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.4889(2)
_cell_length_b                   13.7156(2)
_cell_length_c                   14.0914(3)
_cell_angle_alpha                110.8440(10)
_cell_angle_beta                 100.8070(10)
_cell_angle_gamma                107.0480(10)
_cell_volume                     1385.52(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    21335
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       lath
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'


_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25980
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_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         2.96
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11840
_reflns_number_gt                10784
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'

_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)+(0.0134P)²+1.4605P] 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   0.14(6)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         11840
_refine_ls_number_parameters     757
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
S1A S -0.62902(12) 0.79280(8) 0.10035(8) 0.0172(2) Uani 1 1 d . . .
S2A S -0.80915(12) 0.56424(8) 0.15807(8) 0.0167(2) Uani 1 1 d . . .
S3A S -0.33350(12) 0.86824(8) 0.29552(8) 0.0153(2) Uani 1 1 d . . .
S4A S -0.49276(12) 0.68217(8) 0.34689(7) 0.0147(2) Uani 1 1 d . . .
S5A S 0.00385(12) 0.97072(8) 0.50471(7) 0.0153(2) Uani 1 1 d . . .
S6A S -0.15801(12) 0.78776(8) 0.55873(7) 0.0143(2) Uani 1 1 d . . .
S7A S 0.32571(12) 1.08567(8) 0.68603(8) 0.0172(2) Uani 1 1 d . . .
S8A S 0.13771(12) 0.86895(8) 0.75735(7) 0.0150(2) Uani 1 1 d . . .
C1A C -0.8460(4) 0.6770(3) 0.0330(2) 0.0180(6) Uani 1 1 d . . .
H1A H -0.9265 0.6970 0.0727 0.022 Uiso 1 1 calc R . .
C2A C -0.8434(4) 0.5635(3) 0.0265(2) 0.0183(6) Uani 1 1 d . . .
H2A H -0.7477 0.5499 -0.0010 0.022 Uiso 1 1 calc R . .
C3A C -0.5406(5) 0.7684(3) 0.2078(3) 0.0134(7) Uani 1 1 d . . .
C4A C -0.6120(5) 0.6814(3) 0.2316(3) 0.0143(8) Uani 1 1 d . . .
C5A C -0.3169(5) 0.8054(3) 0.3809(3) 0.0154(8) Uani 1 1 d . . .
C6A C -0.1719(5) 0.8495(3) 0.4715(3) 0.0134(7) Uani 1 1 d . . .
C7A C 0.1251(5) 0.9717(3) 0.6195(3) 0.0132(7) Uani 1 1 d . . .
C8A C 0.0495(5) 0.8865(3) 0.6452(3) 0.0140(8) Uani 1 1 d . . .
C9A C 0.4310(4) 1.0490(3) 0.7856(2) 0.0157(6) Uani 1 1 d . . .
H9A H 0.4677 0.9866 0.7489 0.019 Uiso 1 1 calc R . .
C10A C 0.3082(4) 1.0100(3) 0.8430(3) 0.0154(6) Uani 1 1 d . . .
H10A H 0.2531 1.0655 0.8674 0.019 Uiso 1 1 calc R . .
C11A C -0.9035(5) 0.6755(4) -0.0780(3) 0.0237(9) Uani 1 1 d . . .
H11D H -0.9035 0.7498 -0.0688 0.036 Uiso 1 1 calc R . .
H11E H -1.0212 0.6171 -0.1196 0.036 Uiso 1 1 calc R . .
H11F H -0.8224 0.6588 -0.1162 0.036 Uiso 1 1 calc R . .
C12A C -1.0153(5) 0.4640(3) -0.0447(3) 0.0250(8) Uani 1 1 d . . .
H12A H -1.0061 0.3938 -0.0464 0.037 Uiso 1 1 calc R . .
H12B H -1.0426 0.4583 -0.1176 0.037 Uiso 1 1 calc R . .
H12C H -1.1083 0.4755 -0.0158 0.037 Uiso 1 1 calc R . .
C13A C 0.5936(5) 1.1566(3) 0.8598(3) 0.0200(8) Uani 1 1 d . . .
H13A H 0.6666 1.1764 0.8179 0.030 Uiso 1 1 calc R . .
H13B H 0.6597 1.1432 0.9155 0.030 Uiso 1 1 calc R . .
H13C H 0.5586 1.2190 0.8938 0.030 Uiso 1 1 calc R . .
C14A C 0.4028(5) 0.9987(4) 0.9400(3) 0.0206(8) Uani 1 1 d . . .
H14A H 0.3196 0.9741 0.9748 0.031 Uiso 1 1 calc R . .
H14B H 0.4953 1.0722 0.9914 0.031 Uiso 1 1 calc R . .
H14C H 0.4540 0.9426 0.9160 0.031 Uiso 1 1 calc R . .
S1B S -0.22279(12) 0.58682(8) 0.18079(8) 0.0163(2) Uani 1 1 d . . .
S2B S -0.42809(13) 0.37629(8) 0.25402(8) 0.0211(2) Uani 1 1 d . . .
S3B S 0.06735(12) 0.66393(8) 0.37980(7) 0.0140(2) Uani 1 1 d . . .
S4B S -0.10404(12) 0.48351(8) 0.43440(8) 0.0159(2) Uani 1 1 d . . .
S5B S 0.40164(12) 0.76468(8) 0.59302(7) 0.0138(2) Uani 1 1 d . . .
S6B S 0.22565(12) 0.58523(8) 0.64740(8) 0.0153(2) Uani 1 1 d . . .
S7B S 0.70959(12) 0.88278(8) 0.78392(8) 0.0156(2) Uani 1 1 d . . .
S8B S 0.51395(12) 0.66110(8) 0.84701(7) 0.0160(2) Uani 1 1 d . . .
C1B C -0.4429(4) 0.4749(3) 0.1116(3) 0.0158(7) Uani 1 1 d . . .
H1B H -0.5251 0.5043 0.1429 0.019 Uiso 1 1 calc R . .
C2B C -0.4666(4) 0.3633(3) 0.1180(2) 0.0166(6) Uani 1 1 d . . .
H2B H -0.3875 0.3311 0.0855 0.020 Uiso 1 1 calc R . .
C3B C -0.1437(5) 0.5672(3) 0.2928(3) 0.0143(8) Uani 1 1 d . . .
C4B C -0.2217(5) 0.4853(3) 0.3208(3) 0.0169(8) Uani 1 1 d . . .
C5B C 0.0760(5) 0.6048(3) 0.4693(3) 0.0143(8) Uani 1 1 d . . .
C6B C 0.2179(5) 0.6479(3) 0.5605(3) 0.0122(7) Uani 1 1 d . . .
C7B C 0.5120(5) 0.7678(3) 0.7119(3) 0.0126(7) Uani 1 1 d . . .
C8B C 0.4315(5) 0.6822(3) 0.7360(3) 0.0146(8) Uani 1 1 d . . .
C9B C 0.8068(4) 0.8521(3) 0.8915(2) 0.0157(6) Uani 1 1 d . . .
H9B H 0.8625 0.7980 0.8628 0.019 Uiso 1 1 calc R . .
C10B C 0.6770(4) 0.8022(3) 0.9401(2) 0.0153(6) Uani 1 1 d . . .
H10B H 0.6173 0.8544 0.9662 0.018 Uiso 1 1 calc R . .
C11B C -0.4835(6) 0.4611(4) -0.0040(3) 0.0215(9) Uani 1 1 d . . .
H11A H -0.4672 0.5349 -0.0040 0.032 Uiso 1 1 calc R . .
H11B H -0.6044 0.4079 -0.0455 0.032 Uiso 1 1 calc R . .
H11C H -0.4048 0.4317 -0.0366 0.032 Uiso 1 1 calc R . .
C12B C -0.6562(5) 0.2785(3) 0.0583(3) 0.0216(8) Uani 1 1 d . . .
H12D H -0.6691 0.2068 0.0623 0.032 Uiso 1 1 calc R . .
H12E H -0.6877 0.2651 -0.0171 0.032 Uiso 1 1 calc R . .
H12F H -0.7331 0.3093 0.0916 0.032 Uiso 1 1 calc R . .
C13B C 0.9499(5) 0.9673(3) 0.9742(3) 0.0243(9) Uani 1 1 d . . .
H13D H 1.0303 0.9962 0.9399 0.036 Uiso 1 1 calc R . .
H13E H 1.0141 0.9580 1.0337 0.036 Uiso 1 1 calc R . .
H13F H 0.8964 1.0211 1.0019 0.036 Uiso 1 1 calc R . .
C14B C 0.7705(5) 0.7857(3) 1.0345(3) 0.0191(8) Uani 1 1 d . . .
H14D H 0.6852 0.7538 1.0647 0.029 Uiso 1 1 calc R . .
H14E H 0.8580 0.8591 1.0901 0.029 Uiso 1 1 calc R . .
H14F H 0.8278 0.7338 1.0088 0.029 Uiso 1 1 calc R . .
F1C F -0.7827(3) 0.4423(2) 0.3109(2) 0.0215(5) Uani 1 1 d . . .
F2C F -0.5040(3) 0.5354(2) 0.4787(2) 0.0220(5) Uani 1 1 d . . .
F3C F -0.9897(3) 0.1282(2) 0.3888(2) 0.0271(6) Uani 1 1 d . . .
F4C F -0.7092(3) 0.2207(2) 0.5563(2) 0.0247(6) Uani 1 1 d . . .
N1C N -1.1065(5) 0.3072(3) 0.1098(3) 0.0261(9) Uani 1 1 d . . .
N2C N -1.2995(5) 0.0336(3) 0.1859(3) 0.0336(10) Uani 1 1 d . . .
N3C N -0.1836(5) 0.6234(3) 0.6714(3) 0.0237(8) Uani 1 1 d . . .
N4C N -0.3706(6) 0.3497(4) 0.7481(4) 0.0326(10) Uani 1 1 d . . .
C1C C -0.9016(5) 0.2794(3) 0.3392(3) 0.0167(8) Uani 1 1 d . . .
C2C C -0.7678(5) 0.3854(3) 0.3698(3) 0.0148(8) Uani 1 1 d . . .
C3C C -0.6209(5) 0.4336(3) 0.4573(3) 0.0155(8) Uani 1 1 d . . .
C4C C -0.5878(5) 0.3847(3) 0.5274(3) 0.0155(8) Uani 1 1 d . . .
C5C C -0.7256(6) 0.2778(4) 0.4967(3) 0.0159(8) Uani 1 1 d . . .
C6C C -0.8693(5) 0.2308(3) 0.4094(3) 0.0177(8) Uani 1 1 d . . .
C7C C -1.0784(5) 0.2735(4) 0.1727(4) 0.0196(9) Uani 1 1 d . . .
C8C C -1.0506(5) 0.2274(3) 0.2468(3) 0.0181(8) Uani 1 1 d . . .
C9C C -1.1868(5) 0.1204(4) 0.2167(4) 0.0206(8) Uani 1 1 d . . .
C10C C -0.2977(6) 0.5400(3) 0.6467(3) 0.0183(8) Uani 1 1 d . . .
C11C C -0.4363(5) 0.4352(3) 0.6184(3) 0.0163(8) Uani 1 1 d . . .
C12C C -0.4043(6) 0.3848(4) 0.6894(4) 0.0216(9) Uani 1 1 d . . .
F1D F 0.6161(3) 0.2355(2) 0.3901(2) 0.0241(6) Uani 1 1 d . . .
F2D F 0.8954(3) 0.3251(2) 0.5553(2) 0.0271(6) Uani 1 1 d . . .
F3D F 0.4061(3) -0.0809(2) 0.46421(19) 0.0199(5) Uani 1 1 d . . .
F4D F 0.6859(3) 0.0098(2) 0.6311(2) 0.0195(5) Uani 1 1 d . . .
N1D N 0.2782(5) 0.1098(4) 0.1969(3) 0.0318(10) Uani 1 1 d . . .
N2D N 0.0871(5) -0.1656(3) 0.2701(3) 0.0264(9) Uani 1 1 d . . .
N3D N 1.2117(5) 0.4124(3) 0.7482(3) 0.0306(9) Uani 1 1 d . . .
N4D N 1.0124(5) 0.1384(3) 0.8273(3) 0.0257(9) Uani 1 1 d . . .
C1D C 0.4939(5) 0.0727(3) 0.4172(3) 0.0157(8) Uani 1 1 d . . .
C2D C 0.6293(6) 0.1772(4) 0.4481(3) 0.0185(9) Uani 1 1 d . . .
C3D C 0.7763(5) 0.2250(3) 0.5339(3) 0.0171(8) Uani 1 1 d . . .
C4D C 0.8093(5) 0.1743(3) 0.6042(3) 0.0146(8) Uani 1 1 d . . .
C5D C 0.6705(5) 0.0684(3) 0.5724(3) 0.0159(8) Uani 1 1 d . . .
C6D C 0.5253(5) 0.0218(3) 0.4856(3) 0.0162(8) Uani 1 1 d . . .
C7D C 0.3120(6) 0.0732(4) 0.2567(4) 0.0229(9) Uani 1 1 d . . .
C8D C 0.3420(5) 0.0243(3) 0.3282(3) 0.0181(9) Uani 1 1 d . . .
C9D C 0.2042(5) -0.0817(4) 0.2987(3) 0.0184(8) Uani 1 1 d . . .
C10D C 1.0990(6) 0.3283(4) 0.7230(4) 0.0201(8) Uani 1 1 d . . .
C11D C 0.9600(5) 0.2231(3) 0.6944(3) 0.0162(8) Uani 1 1 d . . .
C12D C 0.9867(5) 0.1739(3) 0.7667(3) 0.0169(8) 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
S1A C3A 1.746(4) . ?
S1A C1A 1.837(3) . ?
S2A C4A 1.745(4) . ?
S2A C2A 1.819(3) . ?
S3A C5A 1.720(4) . ?
S3A C3A 1.750(4) . ?
S4A C5A 1.729(4) . ?
S4A C4A 1.740(4) . ?
S5A C6A 1.714(4) . ?
S5A C7A 1.740(4) . ?
S6A C6A 1.728(4) . ?
S6A C8A 1.745(4) . ?
S7A C7A 1.738(4) . ?
S7A C9A 1.820(3) . ?
S8A C8A 1.746(4) . ?
S8A C10A 1.826(3) . ?
C1A C2A 1.533(4) . ?
C1A C11A 1.540(5) . ?
C1A H1A 1.0000 . ?
C2A C12A 1.519(5) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.357(5) . ?
C5A C6A 1.391(5) . ?
C7A C8A 1.362(5) . ?
C9A C10A 1.525(4) . ?
C9A C13A 1.530(5) . ?
C9A H9A 1.0000 . ?
C10A C14A 1.534(5) . ?
C10A H10A 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
S1B C3B 1.740(4) . ?
S1B C1B 1.835(3) . ?
S2B C4B 1.742(4) . ?
S2B C2B 1.817(3) . ?
S3B C5B 1.726(4) . ?
S3B C3B 1.760(4) . ?
S4B C5B 1.730(4) . ?
S4B C4B 1.733(4) . ?
S5B C6B 1.719(4) . ?
S5B C7B 1.738(4) . ?
S6B C6B 1.731(4) . ?
S6B C8B 1.737(4) . ?
S7B C7B 1.733(4) . ?
S7B C9B 1.829(3) . ?
S8B C8B 1.748(4) . ?
S8B C10B 1.823(3) . ?
C1B C2B 1.521(4) . ?
C1B C11B 1.529(5) . ?
C1B H1B 1.0000 . ?
C2B C12B 1.533(5) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.354(5) . ?
C5B C6B 1.383(5) . ?
C7B C8B 1.364(5) . ?
C9B C10B 1.525(4) . ?
C9B C13B 1.538(5) . ?
C9B H9B 1.0000 . ?
C10B C14B 1.541(5) . ?
C10B H10B 1.0000 . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
F1C C2C 1.340(5) . ?
F2C C3C 1.343(4) . ?
F3C C6C 1.365(4) . ?
F4C C5C 1.351(5) . ?
N1C C7C 1.155(6) . ?
N2C C9C 1.154(6) . ?
N3C C10C 1.144(5) . ?
N4C C12C 1.129(6) . ?
C1C C6C 1.404(6) . ?
C1C C2C 1.411(6) . ?
C1C C8C 1.413(6) . ?
C2C C3C 1.369(6) . ?
C3C C4C 1.408(5) . ?
C4C C11C 1.416(6) . ?
C4C C5C 1.434(6) . ?
C5C C6C 1.353(6) . ?
C7C C8C 1.417(6) . ?
C8C C9C 1.431(6) . ?
C10C C11C 1.426(6) . ?
C11C C12C 1.433(6) . ?
F1D C2D 1.343(5) . ?
F2D C3D 1.333(4) . ?
F3D C6D 1.358(4) . ?
F4D C5D 1.358(4) . ?
N1D C7D 1.158(6) . ?
N2D C9D 1.150(6) . ?
N3D C10D 1.143(5) . ?
N4D C12D 1.141(6) . ?
C1D C2D 1.403(6) . ?
C1D C8D 1.406(6) . ?
C1D C6D 1.407(6) . ?
C2D C3D 1.356(6) . ?
C3D C4D 1.429(5) . ?
C4D C11D 1.408(6) . ?
C4D C5D 1.426(5) . ?
C5D C6D 1.356(6) . ?
C7D C8D 1.418(6) . ?
C8D C9D 1.430(6) . ?
C10D C11D 1.431(6) . ?
C11D C12D 1.427(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
C3A S1A C1A 102.98(17) . . ?
C4A S2A C2A 100.54(17) . . ?
C5A S3A C3A 95.85(19) . . ?
C5A S4A C4A 95.29(18) . . ?
C6A S5A C7A 95.87(18) . . ?
C6A S6A C8A 95.54(19) . . ?
C7A S7A C9A 102.32(17) . . ?
C8A S8A C10A 101.18(17) . . ?
C2A C1A C11A 113.1(3) . . ?
C2A C1A S1A 112.6(2) . . ?
C11A C1A S1A 103.5(2) . . ?
C2A C1A H1A 109.1 . . ?
C11A C1A H1A 109.1 . . ?
S1A C1A H1A 109.1 . . ?
C12A C2A C1A 112.9(3) . . ?
C12A C2A S2A 104.9(2) . . ?
C1A C2A S2A 110.5(2) . . ?
C12A C2A H2A 109.5 . . ?
C1A C2A H2A 109.5 . . ?
S2A C2A H2A 109.5 . . ?
C4A C3A S1A 128.1(3) . . ?
C4A C3A S3A 115.8(3) . . ?
S1A C3A S3A 116.0(2) . . ?
C3A C4A S4A 117.3(3) . . ?
C3A C4A S2A 127.9(3) . . ?
S4A C4A S2A 114.8(2) . . ?
C6A C5A S3A 122.8(3) . . ?
C6A C5A S4A 121.6(3) . . ?
S3A C5A S4A 115.7(2) . . ?
C5A C6A S5A 121.7(3) . . ?
C5A C6A S6A 122.6(3) . . ?
S5A C6A S6A 115.7(2) . . ?
C8A C7A S7A 129.8(3) . . ?
C8A C7A S5A 116.6(3) . . ?
S7A C7A S5A 113.6(2) . . ?
C7A C8A S6A 116.3(3) . . ?
C7A C8A S8A 126.4(3) . . ?
S6A C8A S8A 117.3(2) . . ?
C10A C9A C13A 113.9(3) . . ?
C10A C9A S7A 111.3(2) . . ?
C13A C9A S7A 104.3(2) . . ?
C10A C9A H9A 109.0 . . ?
C13A C9A H9A 109.0 . . ?
S7A C9A H9A 109.0 . . ?
C9A C10A C14A 112.1(3) . . ?
C9A C10A S8A 112.4(2) . . ?
C14A C10A S8A 104.4(2) . . ?
C9A C10A H10A 109.3 . . ?
C14A C10A H10A 109.3 . . ?
S8A C10A H10A 109.3 . . ?
C1A C11A H11D 109.5 . . ?
C1A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C1A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C2A C12A H12A 109.5 . . ?
C2A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C2A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C9A C13A H13A 109.5 . . ?
C9A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C9A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10A C14A H14A 109.5 . . ?
C10A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C10A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C3B S1B C1B 104.16(17) . . ?
C4B S2B C2B 101.68(17) . . ?
C5B S3B C3B 95.99(19) . . ?
C5B S4B C4B 95.78(19) . . ?
C6B S5B C7B 95.89(18) . . ?
C6B S6B C8B 95.73(18) . . ?
C7B S7B C9B 103.73(17) . . ?
C8B S8B C10B 101.96(17) . . ?
C2B C1B C11B 112.5(3) . . ?
C2B C1B S1B 115.9(2) . . ?
C11B C1B S1B 103.9(2) . . ?
C2B C1B H1B 108.1 . . ?
C11B C1B H1B 108.1 . . ?
S1B C1B H1B 108.1 . . ?
C1B C2B C12B 110.4(3) . . ?
C1B C2B S2B 113.4(2) . . ?
C12B C2B S2B 103.9(2) . . ?
C1B C2B H2B 109.7 . . ?
C12B C2B H2B 109.7 . . ?
S2B C2B H2B 109.7 . . ?
C4B C3B S1B 128.5(3) . . ?
C4B C3B S3B 115.4(3) . . ?
S1B C3B S3B 116.1(2) . . ?
C3B C4B S4B 117.7(3) . . ?
C3B C4B S2B 127.8(3) . . ?
S4B C4B S2B 114.4(2) . . ?
C6B C5B S3B 123.2(3) . . ?
C6B C5B S4B 121.8(2) . . ?
S3B C5B S4B 115.0(2) . . ?
C5B C6B S5B 122.3(3) . . ?
C5B C6B S6B 122.4(2) . . ?
S5B C6B S6B 115.3(2) . . ?
C8B C7B S7B 129.5(3) . . ?
C8B C7B S5B 116.5(3) . . ?
S7B C7B S5B 114.0(2) . . ?
C7B C8B S6B 116.4(3) . . ?
C7B C8B S8B 126.6(3) . . ?
S6B C8B S8B 117.0(2) . . ?
C10B C9B C13B 112.1(3) . . ?
C10B C9B S7B 113.8(2) . . ?
C13B C9B S7B 103.8(2) . . ?
C10B C9B H9B 109.0 . . ?
C13B C9B H9B 109.0 . . ?
S7B C9B H9B 109.0 . . ?
C9B C10B C14B 110.7(3) . . ?
C9B C10B S8B 113.5(2) . . ?
C14B C10B S8B 104.4(2) . . ?
C9B C10B H10B 109.4 . . ?
C14B C10B H10B 109.4 . . ?
S8B C10B H10B 109.4 . . ?
C1B C11B H11A 109.5 . . ?
C1B C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
C1B C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C2B C12B H12D 109.5 . . ?
C2B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C2B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9B C13B H13D 109.5 . . ?
C9B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C9B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C10B C14B H14D 109.5 . . ?
C10B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C10B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C6C C1C C2C 112.8(4) . . ?
C6C C1C C8C 123.9(4) . . ?
C2C C1C C8C 123.3(4) . . ?
F1C C2C C3C 117.7(4) . . ?
F1C C2C C1C 119.3(4) . . ?
C3C C2C C1C 123.1(4) . . ?
F2C C3C C2C 117.4(3) . . ?
F2C C3C C4C 118.4(4) . . ?
C2C C3C C4C 124.2(4) . . ?
C3C C4C C11C 124.0(4) . . ?
C3C C4C C5C 112.4(4) . . ?
C11C C4C C5C 123.6(4) . . ?
F4C C5C C6C 118.7(4) . . ?
F4C C5C C4C 118.6(4) . . ?
C6C C5C C4C 122.7(4) . . ?
C5C C6C F3C 116.7(4) . . ?
C5C C6C C1C 124.8(4) . . ?
F3C C6C C1C 118.6(4) . . ?
N1C C7C C8C 177.4(5) . . ?
C1C C8C C7C 123.9(4) . . ?
C1C C8C C9C 123.1(4) . . ?
C7C C8C C9C 113.0(4) . . ?
N2C C9C C8C 175.6(5) . . ?
N3C C10C C11C 178.1(5) . . ?
C4C C11C C10C 123.2(4) . . ?
C4C C11C C12C 123.6(4) . . ?
C10C C11C C12C 113.2(4) . . ?
N4C C12C C11C 176.3(5) . . ?
C2D C1D C8D 123.7(4) . . ?
C2D C1D C6D 112.8(4) . . ?
C8D C1D C6D 123.4(4) . . ?
F1D C2D C3D 116.5(4) . . ?
F1D C2D C1D 119.1(4) . . ?
C3D C2D C1D 124.4(4) . . ?
F2D C3D C2D 118.7(4) . . ?
F2D C3D C4D 118.0(4) . . ?
C2D C3D C4D 123.3(4) . . ?
C11D C4D C5D 124.0(4) . . ?
C11D C4D C3D 124.2(4) . . ?
C5D C4D C3D 111.8(4) . . ?
C6D C5D F4D 118.0(4) . . ?
C6D C5D C4D 123.8(4) . . ?
F4D C5D C4D 118.1(4) . . ?
C5D C6D F3D 117.0(4) . . ?
C5D C6D C1D 123.9(4) . . ?
F3D C6D C1D 119.2(4) . . ?
N1D C7D C8D 176.4(5) . . ?
C1D C8D C7D 123.8(4) . . ?
C1D C8D C9D 123.0(4) . . ?
C7D C8D C9D 113.2(4) . . ?
N2D C9D C8D 175.5(5) . . ?
N3D C10D C11D 178.3(5) . . ?
C4D C11D C12D 123.4(4) . . ?
C4D C11D C10D 122.7(4) . . ?
C12D C11D C10D 113.9(4) . . ?
N4D C12D C11D 177.5(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
C3A S1A C1A C2A -41.3(3) . . . . ?
C3A S1A C1A C11A -163.9(2) . . . . ?
C11A C1A C2A C12A -53.7(4) . . . . ?
S1A C1A C2A C12A -170.6(2) . . . . ?
C11A C1A C2A S2A -170.8(2) . . . . ?
S1A C1A C2A S2A 72.3(2) . . . . ?
C4A S2A C2A C12A -179.4(2) . . . . ?
C4A S2A C2A C1A -57.4(2) . . . . ?
C1A S1A C3A C4A 3.2(4) . . . . ?
C1A S1A C3A S3A -177.12(18) . . . . ?
C5A S3A C3A C4A -1.3(3) . . . . ?
C5A S3A C3A S1A 179.0(2) . . . . ?
S1A C3A C4A S4A -178.6(2) . . . . ?
S3A C3A C4A S4A 1.6(4) . . . . ?
S1A C3A C4A S2A 3.5(5) . . . . ?
S3A C3A C4A S2A -176.2(2) . . . . ?
C5A S4A C4A C3A -1.1(3) . . . . ?
C5A S4A C4A S2A 177.0(2) . . . . ?
C2A S2A C4A C3A 20.5(4) . . . . ?
C2A S2A C4A S4A -157.4(2) . . . . ?
C3A S3A C5A C6A -179.8(3) . . . . ?
C3A S3A C5A S4A 0.5(2) . . . . ?
C4A S4A C5A C6A -179.6(3) . . . . ?
C4A S4A C5A S3A 0.2(2) . . . . ?
S3A C5A C6A S5A -0.5(4) . . . . ?
S4A C5A C6A S5A 179.2(2) . . . . ?
S3A C5A C6A S6A 178.5(2) . . . . ?
S4A C5A C6A S6A -1.8(4) . . . . ?
C7A S5A C6A C5A -179.6(3) . . . . ?
C7A S5A C6A S6A 1.3(2) . . . . ?
C8A S6A C6A C5A 179.8(3) . . . . ?
C8A S6A C6A S5A -1.1(2) . . . . ?
C9A S7A C7A C8A 10.7(4) . . . . ?
C9A S7A C7A S5A -170.88(18) . . . . ?
C6A S5A C7A C8A -1.0(3) . . . . ?
C6A S5A C7A S7A -179.6(2) . . . . ?
S7A C7A C8A S6A 178.8(2) . . . . ?
S5A C7A C8A S6A 0.4(4) . . . . ?
S7A C7A C8A S8A 0.4(5) . . . . ?
S5A C7A C8A S8A -178.0(2) . . . . ?
C6A S6A C8A C7A 0.4(3) . . . . ?
C6A S6A C8A S8A 178.9(2) . . . . ?
C10A S8A C8A C7A 16.9(4) . . . . ?
C10A S8A C8A S6A -161.4(2) . . . . ?
C7A S7A C9A C10A -46.5(3) . . . . ?
C7A S7A C9A C13A -169.7(2) . . . . ?
C13A C9A C10A C14A -52.4(4) . . . . ?
S7A C9A C10A C14A -170.0(2) . . . . ?
C13A C9A C10A S8A -169.6(2) . . . . ?
S7A C9A C10A S8A 72.8(2) . . . . ?
C8A S8A C10A C9A -53.6(3) . . . . ?
C8A S8A C10A C14A -175.4(2) . . . . ?
C3B S1B C1B C2B -34.4(3) . . . . ?
C3B S1B C1B C11B -158.4(2) . . . . ?
C11B C1B C2B C12B -61.4(4) . . . . ?
S1B C1B C2B C12B 179.2(2) . . . . ?
C11B C1B C2B S2B -177.5(2) . . . . ?
S1B C1B C2B S2B 63.1(3) . . . . ?
C4B S2B C2B C1B -53.3(3) . . . . ?
C4B S2B C2B C12B -173.2(2) . . . . ?
C1B S1B C3B C4B 2.8(4) . . . . ?
C1B S1B C3B S3B -178.89(19) . . . . ?
C5B S3B C3B C4B -0.7(3) . . . . ?
C5B S3B C3B S1B -179.3(2) . . . . ?
S1B C3B C4B S4B 176.5(2) . . . . ?
S3B C3B C4B S4B -1.8(4) . . . . ?
S1B C3B C4B S2B -1.5(5) . . . . ?
S3B C3B C4B S2B -179.9(2) . . . . ?
C5B S4B C4B C3B 3.4(3) . . . . ?
C5B S4B C4B S2B -178.3(2) . . . . ?
C2B S2B C4B C3B 23.6(4) . . . . ?
C2B S2B C4B S4B -154.5(2) . . . . ?
C3B S3B C5B C6B -179.2(3) . . . . ?
C3B S3B C5B S4B 3.0(2) . . . . ?
C4B S4B C5B C6B 178.4(3) . . . . ?
C4B S4B C5B S3B -3.8(2) . . . . ?
S3B C5B C6B S5B -0.6(4) . . . . ?
S4B C5B C6B S5B 177.1(2) . . . . ?
S3B C5B C6B S6B -178.5(2) . . . . ?
S4B C5B C6B S6B -0.8(4) . . . . ?
C7B S5B C6B C5B 179.0(3) . . . . ?
C7B S5B C6B S6B -3.1(2) . . . . ?
C8B S6B C6B C5B 180.0(3) . . . . ?
C8B S6B C6B S5B 2.0(2) . . . . ?
C9B S7B C7B C8B 9.2(4) . . . . ?
C9B S7B C7B S5B -172.10(17) . . . . ?
C6B S5B C7B C8B 3.4(3) . . . . ?
C6B S5B C7B S7B -175.54(19) . . . . ?
S7B C7B C8B S6B 176.1(2) . . . . ?
S5B C7B C8B S6B -2.6(4) . . . . ?
S7B C7B C8B S8B -3.5(5) . . . . ?
S5B C7B C8B S8B 177.8(2) . . . . ?
C6B S6B C8B C7B 0.4(3) . . . . ?
C6B S6B C8B S8B -180.0(2) . . . . ?
C10B S8B C8B C7B 21.2(4) . . . . ?
C10B S8B C8B S6B -158.4(2) . . . . ?
C7B S7B C9B C10B -40.7(3) . . . . ?
C7B S7B C9B C13B -162.8(2) . . . . ?
C13B C9B C10B C14B -59.1(3) . . . . ?
S7B C9B C10B C14B -176.4(2) . . . . ?
C13B C9B C10B S8B -176.0(2) . . . . ?
S7B C9B C10B S8B 66.6(3) . . . . ?
C8B S8B C10B C9B -52.7(3) . . . . ?
C8B S8B C10B C14B -173.2(2) . . . . ?
C6C C1C C2C F1C -179.0(3) . . . . ?
C8C C1C C2C F1C 1.8(5) . . . . ?
C6C C1C C2C C3C 1.5(5) . . . . ?
C8C C1C C2C C3C -177.7(4) . . . . ?
F1C C2C C3C F2C 1.2(5) . . . . ?
C1C C2C C3C F2C -179.3(3) . . . . ?
F1C C2C C3C C4C 179.2(3) . . . . ?
C1C C2C C3C C4C -1.2(6) . . . . ?
F2C C3C C4C C11C -1.4(5) . . . . ?
C2C C3C C4C C11C -179.5(4) . . . . ?
F2C C3C C4C C5C 178.3(3) . . . . ?
C2C C3C C4C C5C 0.2(5) . . . . ?
C3C C4C C5C F4C 179.0(3) . . . . ?
C11C C4C C5C F4C -1.4(5) . . . . ?
C3C C4C C5C C6C 0.4(5) . . . . ?
C11C C4C C5C C6C -179.9(4) . . . . ?
F4C C5C C6C F3C 0.9(5) . . . . ?
C4C C5C C6C F3C 179.4(3) . . . . ?
F4C C5C C6C C1C -178.6(3) . . . . ?
C4C C5C C6C C1C -0.1(6) . . . . ?
C2C C1C C6C C5C -0.8(6) . . . . ?
C8C C1C C6C C5C 178.3(4) . . . . ?
C2C C1C C6C F3C 179.7(3) . . . . ?
C8C C1C C6C F3C -1.2(6) . . . . ?
C6C C1C C8C C7C -176.3(4) . . . . ?
C2C C1C C8C C7C 2.8(6) . . . . ?
C6C C1C C8C C9C 1.6(6) . . . . ?
C2C C1C C8C C9C -179.3(4) . . . . ?
N1C C7C C8C C1C 172(10) . . . . ?
N1C C7C C8C C9C -6(10) . . . . ?
C1C C8C C9C N2C -159(6) . . . . ?
C7C C8C C9C N2C 19(6) . . . . ?
C3C C4C C11C C10C -2.1(6) . . . . ?
C5C C4C C11C C10C 178.2(4) . . . . ?
C3C C4C C11C C12C 179.8(4) . . . . ?
C5C C4C C11C C12C 0.1(6) . . . . ?
N3C C10C C11C C4C -167(14) . . . . ?
N3C C10C C11C C12C 11(14) . . . . ?
C4C C11C C12C N4C 174(7) . . . . ?
C10C C11C C12C N4C -4(8) . . . . ?
C8D C1D C2D F1D -0.4(6) . . . . ?
C6D C1D C2D F1D -179.7(3) . . . . ?
C8D C1D C2D C3D 179.8(4) . . . . ?
C6D C1D C2D C3D 0.5(6) . . . . ?
F1D C2D C3D F2D 0.5(6) . . . . ?
C1D C2D C3D F2D -179.7(3) . . . . ?
F1D C2D C3D C4D 179.4(3) . . . . ?
C1D C2D C3D C4D -0.8(6) . . . . ?
F2D C3D C4D C11D -0.4(5) . . . . ?
C2D C3D C4D C11D -179.2(4) . . . . ?
F2D C3D C4D C5D 179.3(3) . . . . ?
C2D C3D C4D C5D 0.5(5) . . . . ?
C11D C4D C5D C6D 179.9(4) . . . . ?
C3D C4D C5D C6D 0.2(5) . . . . ?
C11D C4D C5D F4D -1.4(5) . . . . ?
C3D C4D C5D F4D 178.9(3) . . . . ?
F4D C5D C6D F3D -0.1(5) . . . . ?
C4D C5D C6D F3D 178.6(3) . . . . ?
F4D C5D C6D C1D -179.2(3) . . . . ?
C4D C5D C6D C1D -0.5(6) . . . . ?
C2D C1D C6D C5D 0.2(5) . . . . ?
C8D C1D C6D C5D -179.2(4) . . . . ?
C2D C1D C6D F3D -179.0(3) . . . . ?
C8D C1D C6D F3D 1.7(5) . . . . ?
C2D C1D C8D C7D 3.0(6) . . . . ?
C6D C1D C8D C7D -177.7(4) . . . . ?
C2D C1D C8D C9D -179.2(4) . . . . ?
C6D C1D C8D C9D 0.1(6) . . . . ?
N1D C7D C8D C1D -158(7) . . . . ?
N1D C7D C8D C9D 24(8) . . . . ?
C1D C8D C9D N2D 172(6) . . . . ?
C7D C8D C9D N2D -10(6) . . . . ?
C5D C4D C11D C12D -2.9(6) . . . . ?
C3D C4D C11D C12D 176.8(3) . . . . ?
C5D C4D C11D C10D 178.5(3) . . . . ?
C3D C4D C11D C10D -1.8(6) . . . . ?
N3D C10D C11D C4D 167(15) . . . . ?
N3D C10D C11D C12D -12(16) . . . . ?
C4D C11D C12D N4D -158(9) . . . . ?
C10D C11D C12D N4D 20(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 976562'

#===END

data_c:\7ringTTFTCNQF4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
S,S,S,S Bis(pentane-2,4-dithio)TTF.tetrafluoro-TCNQ 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 F4 N4 S8'
_chemical_formula_weight         744.96

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   P21

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

_cell_length_a                   13.4068(4)
_cell_length_b                   5.14840(10)
_cell_length_c                   22.4161(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1600(10)
_cell_angle_gamma                90.00
_cell_volume                     1517.98(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    33017
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       lath
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'



_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Roper CCDcamera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17700
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6920
_reflns_number_gt                6164
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0381P)²+1.4325P] 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   0.02(8)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6920
_refine_ls_number_parameters     391
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.040
_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 0.37108(6) 0.99910(17) 0.43109(4) 0.02141(18) Uani 1 1 d . . .
S2 S 0.12404(6) 1.16684(16) 0.36629(3) 0.02050(17) Uani 1 1 d . . .
S3 S 0.34788(6) 0.60243(17) 0.33223(4) 0.02161(18) Uani 1 1 d . . .
S4 S 0.13965(6) 0.74800(17) 0.27835(3) 0.01963(17) Uani 1 1 d . . .
S5 S 0.34388(6) 0.17892(17) 0.22167(4) 0.02417(19) Uani 1 1 d . . .
S6 S 0.13501(6) 0.33253(18) 0.17144(4) 0.02482(19) Uani 1 1 d . . .
S7 S 0.35029(7) -0.23415(17) 0.12880(4) 0.0289(2) Uani 1 1 d D . .
S8 S 0.10462(7) -0.0531(2) 0.07122(4) 0.0337(2) Uani 1 1 d D . .
C1 C 0.3829(2) 1.0109(7) 0.55048(13) 0.0257(7) Uani 1 1 d . . .
H1A H 0.4111 1.1844 0.5467 0.039 Uiso 1 1 calc R . .
H1B H 0.4374 0.8816 0.5544 0.039 Uiso 1 1 calc R . .
H1C H 0.3518 1.0049 0.5866 0.039 Uiso 1 1 calc R . .
C2 C 0.3021(2) 0.9511(6) 0.49374(13) 0.0188(6) Uani 1 1 d . . .
H2 H 0.2814 0.7647 0.4947 0.023 Uiso 1 1 calc R . .
C3 C 0.2086(2) 1.1230(6) 0.49148(13) 0.0211(6) Uani 1 1 d . . .
H3A H 0.1893 1.1143 0.5319 0.025 Uiso 1 1 calc R . .
H3B H 0.2293 1.3044 0.4857 0.025 Uiso 1 1 calc R . .
C4 C 0.1136(2) 1.0673(6) 0.44368(14) 0.0198(6) Uani 1 1 d . . .
H4 H 0.0591 1.1795 0.4548 0.024 Uiso 1 1 calc R . .
C5 C 0.0749(2) 0.7902(6) 0.44529(13) 0.0213(6) Uani 1 1 d . . .
H5A H 0.1209 0.6719 0.4295 0.032 Uiso 1 1 calc R . .
H5B H 0.0066 0.7775 0.4201 0.032 Uiso 1 1 calc R . .
H5C H 0.0723 0.7425 0.4873 0.032 Uiso 1 1 calc R . .
C6 C 0.2937(2) 0.8525(6) 0.36825(13) 0.0173(6) Uani 1 1 d . . .
C7 C 0.1967(2) 0.9195(6) 0.34267(14) 0.0184(6) Uani 1 1 d . . .
C8 C 0.2443(2) 0.5575(7) 0.27419(14) 0.0192(7) Uani 1 1 d . . .
C9 C 0.2418(2) 0.3741(7) 0.22765(15) 0.0203(7) Uani 1 1 d . . .
C10 C 0.2822(2) 0.0098(5) 0.15773(14) 0.0221(7) Uani 1 1 d D A .
C11 C 0.1854(2) 0.0802(7) 0.13451(11) 0.0241(7) Uani 1 1 d D A .
F1A F 0.90063(13) 0.7542(5) 0.31294(9) 0.0292(5) Uani 1 1 d . . .
F2A F 0.93517(13) 0.3642(4) 0.24462(9) 0.0284(5) Uani 1 1 d . . .
F3A F 0.54522(13) 0.6092(4) 0.25557(9) 0.0290(5) Uani 1 1 d . . .
F4A F 0.58001(13) 0.2209(5) 0.18616(9) 0.0313(5) Uani 1 1 d . . .
N1A N 0.8409(2) 1.1821(7) 0.39572(13) 0.0320(7) Uani 1 1 d . . .
N2A N 0.5260(2) 1.0749(7) 0.33768(13) 0.0288(7) Uani 1 1 d . . .
N3A N 0.9558(2) -0.1041(7) 0.16416(14) 0.0328(8) Uani 1 1 d . . .
N4A N 0.6461(2) -0.2296(8) 0.10801(13) 0.0347(8) Uani 1 1 d . . .
C1A C 0.7213(2) 0.6987(7) 0.28899(14) 0.0200(7) Uani 1 1 d . . .
C2A C 0.8198(2) 0.6225(7) 0.28263(14) 0.0201(7) Uani 1 1 d . . .
C3A C 0.8379(2) 0.4204(7) 0.24671(14) 0.0204(7) Uani 1 1 d . . .
C4A C 0.7592(2) 0.2703(7) 0.21166(13) 0.0184(6) Uani 1 1 d . . .
C5A C 0.6605(2) 0.3501(7) 0.21766(15) 0.0220(7) Uani 1 1 d . . .
C6A C 0.6425(2) 0.5504(7) 0.25397(14) 0.0205(7) Uani 1 1 d . . .
C7A C 0.7817(2) 1.0542(7) 0.36439(14) 0.0223(7) Uani 1 1 d . . .
C8A C 0.7033(2) 0.9102(7) 0.32692(14) 0.0211(7) Uani 1 1 d . . .
C9A C 0.6035(3) 0.9941(8) 0.33168(14) 0.0235(7) Uani 1 1 d . . .
C10A C 0.8780(2) -0.0226(7) 0.17018(14) 0.0237(7) Uani 1 1 d . . .
C11A C 0.7785(2) 0.0629(7) 0.17458(14) 0.0200(7) Uani 1 1 d . . .
C12A C 0.7010(3) -0.0919(7) 0.13831(14) 0.0237(7) Uani 1 1 d . . .
C12 C 0.4179(5) -0.2884(12) 0.0251(3) 0.0326(8) Uiso 0.769(3) 1 d PD A 1
H12A H 0.3640 -0.4188 0.0151 0.049 Uiso 0.769(3) 1 calc PR A 1
H12B H 0.4789 -0.3696 0.0489 0.049 Uiso 0.769(3) 1 calc PR A 1
H12C H 0.4336 -0.2167 -0.0125 0.049 Uiso 0.769(3) 1 calc PR A 1
C13 C 0.3822(2) -0.0700(7) 0.06223(13) 0.0224(5) Uiso 0.769(3) 1 d PD A 1
H13 H 0.4393 0.0544 0.0758 0.027 Uiso 0.769(3) 1 calc PR A 1
C14 C 0.2900(3) 0.0770(8) 0.02841(17) 0.0224(5) Uiso 0.769(3) 1 d PD A 1
H14A H 0.3053 0.1378 -0.0107 0.027 Uiso 0.769(3) 1 calc PR A 1
H14B H 0.2804 0.2331 0.0525 0.027 Uiso 0.769(3) 1 calc PR A 1
C15 C 0.1884(2) -0.0728(9) 0.01486(12) 0.0224(5) Uiso 0.769(3) 1 d PD A 1
H15 H 0.2057 -0.2604 0.0114 0.027 Uiso 0.769(3) 1 calc PR A 1
C16 C 0.1234(3) 0.0063(11) -0.04617(18) 0.0326(8) Uiso 0.769(3) 1 d PD A 1
H16A H 0.1137 0.1951 -0.0471 0.049 Uiso 0.769(3) 1 calc PR A 1
H16B H 0.0571 -0.0799 -0.0514 0.049 Uiso 0.769(3) 1 calc PR A 1
H16C H 0.1578 -0.0454 -0.0791 0.049 Uiso 0.769(3) 1 calc PR A 1
C12X C 0.4101(15) -0.262(5) 0.0165(9) 0.0326(8) Uiso 0.231(3) 1 d PD A 2
H12D H 0.3971 -0.4494 0.0120 0.049 Uiso 0.231(3) 1 calc PR A 2
H12E H 0.4781 -0.2338 0.0411 0.049 Uiso 0.231(3) 1 calc PR A 2
H12F H 0.4062 -0.1840 -0.0237 0.049 Uiso 0.231(3) 1 calc PR A 2
C13X C 0.3304(7) -0.138(3) 0.04807(19) 0.0224(5) Uiso 0.231(3) 1 d PD A 2
H13X H 0.3466 0.0522 0.0490 0.027 Uiso 0.231(3) 1 calc PR A 2
C14X C 0.2359(7) -0.165(2) -0.0019(5) 0.0224(5) Uiso 0.231(3) 1 d PD A 2
H14C H 0.2574 -0.1379 -0.0412 0.027 Uiso 0.231(3) 1 calc PR A 2
H14D H 0.2127 -0.3474 -0.0013 0.027 Uiso 0.231(3) 1 calc PR A 2
C15X C 0.1445(7) 0.007(2) -0.0015(2) 0.0224(5) Uiso 0.231(3) 1 d PD A 2
H15X H 0.0883 -0.0410 -0.0360 0.027 Uiso 0.231(3) 1 calc PR A 2
C16X C 0.1596(12) 0.301(2) 0.0002(7) 0.0326(8) Uiso 0.231(3) 1 d PD A 2
H16D H 0.2238 0.3438 0.0275 0.049 Uiso 0.231(3) 1 calc PR A 2
H16E H 0.1032 0.3843 0.0149 0.049 Uiso 0.231(3) 1 calc PR A 2
H16F H 0.1615 0.3645 -0.0408 0.049 Uiso 0.231(3) 1 calc PR A 2


_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 C6 1.750(3) . ?
S1 C2 1.842(3) . ?
S2 C7 1.747(3) . ?
S2 C4 1.840(3) . ?
S3 C8 1.725(3) . ?
S3 C6 1.751(3) . ?
S4 C8 1.729(3) . ?
S4 C7 1.737(3) . ?
S5 C9 1.724(3) . ?
S5 C10 1.743(3) . ?
S6 C9 1.728(3) . ?
S6 C11 1.745(3) . ?
S7 C10 1.7496(18) . ?
S7 C13 1.8358(19) . ?
S7 C13X 1.846(2) . ?
S8 C11 1.7496(18) . ?
S8 C15X 1.837(2) . ?
S8 C15 1.8484(18) . ?
C1 C2 1.534(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.527(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.525(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.521(4) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.360(4) . ?
C8 C9 1.403(4) . ?
C10 C11 1.351(4) . ?
F1A C2A 1.345(3) . ?
F2A C3A 1.346(3) . ?
F3A C6A 1.346(3) . ?
F4A C5A 1.346(4) . ?
N1A C7A 1.159(4) . ?
N2A C9A 1.151(4) . ?
N3A C10A 1.156(4) . ?
N4A C12A 1.145(5) . ?
C1A C2A 1.412(4) . ?
C1A C6A 1.412(4) . ?
C1A C8A 1.430(5) . ?
C2A C3A 1.366(5) . ?
C3A C4A 1.416(4) . ?
C4A C11A 1.408(5) . ?
C4A C5A 1.416(4) . ?
C5A C6A 1.364(5) . ?
C7A C8A 1.421(5) . ?
C8A C9A 1.429(5) . ?
C10A C11A 1.426(4) . ?
C11A C12A 1.431(5) . ?
C12 C13 1.530(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.521(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.543(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12X C13X 1.532(5) . ?
C12X H12D 0.9800 . ?
C12X H12E 0.9800 . ?
C12X H12F 0.9800 . ?
C13X C14X 1.526(5) . ?
C13X H13X 1.0000 . ?
C14X C15X 1.514(5) . ?
C14X H14C 0.9900 . ?
C14X H14D 0.9900 . ?
C15X C16X 1.529(5) . ?
C15X H15X 1.0000 . ?
C16X H16D 0.9800 . ?
C16X H16E 0.9800 . ?
C16X H16F 0.9800 . ?

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
C6 S1 C2 104.40(14) . . ?
C7 S2 C4 103.39(15) . . ?
C8 S3 C6 95.80(15) . . ?
C8 S4 C7 95.81(15) . . ?
C9 S5 C10 95.60(14) . . ?
C9 S6 C11 95.53(14) . . ?
C10 S7 C13 101.02(16) . . ?
C10 S7 C13X 100.6(4) . . ?
C13 S7 C13X 24.7(3) . . ?
C11 S8 C15X 114.4(4) . . ?
C11 S8 C15 102.32(15) . . ?
C15X S8 C15 23.6(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 110.8(3) . . ?
C3 C2 S1 115.3(2) . . ?
C1 C2 S1 103.1(2) . . ?
C3 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
S1 C2 H2 109.2 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3A 107.6 . . ?
C2 C3 H3A 107.6 . . ?
C4 C3 H3B 107.6 . . ?
C2 C3 H3B 107.6 . . ?
H3A C3 H3B 107.0 . . ?
C5 C4 C3 113.7(3) . . ?
C5 C4 S2 111.8(2) . . ?
C3 C4 S2 113.8(2) . . ?
C5 C4 H4 105.5 . . ?
C3 C4 H4 105.5 . . ?
S2 C4 H4 105.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 S1 126.8(2) . . ?
C7 C6 S3 116.1(2) . . ?
S1 C6 S3 116.99(17) . . ?
C6 C7 S4 116.9(2) . . ?
C6 C7 S2 126.9(2) . . ?
S4 C7 S2 116.10(17) . . ?
C9 C8 S3 123.4(2) . . ?
C9 C8 S4 121.3(2) . . ?
S3 C8 S4 115.25(19) . . ?
C8 C9 S5 123.0(2) . . ?
C8 C9 S6 121.6(2) . . ?
S5 C9 S6 115.42(19) . . ?
C11 C10 S5 116.78(16) . . ?
C11 C10 S7 125.5(2) . . ?
S5 C10 S7 117.69(18) . . ?
C10 C11 S6 116.60(16) . . ?
C10 C11 S8 127.2(2) . . ?
S6 C11 S8 116.19(18) . . ?
C2A C1A C6A 114.1(3) . . ?
C2A C1A C8A 122.7(3) . . ?
C6A C1A C8A 123.2(3) . . ?
F1A C2A C3A 117.7(3) . . ?
F1A C2A C1A 119.1(3) . . ?
C3A C2A C1A 123.2(3) . . ?
F2A C3A C2A 117.9(3) . . ?
F2A C3A C4A 119.1(3) . . ?
C2A C3A C4A 123.0(3) . . ?
C11A C4A C5A 123.9(3) . . ?
C11A C4A C3A 122.6(3) . . ?
C5A C4A C3A 113.5(3) . . ?
F4A C5A C6A 118.0(3) . . ?
F4A C5A C4A 118.4(3) . . ?
C6A C5A C4A 123.5(3) . . ?
F3A C6A C5A 118.1(3) . . ?
F3A C6A C1A 119.2(3) . . ?
C5A C6A C1A 122.7(3) . . ?
N1A C7A C8A 175.7(4) . . ?
C7A C8A C1A 123.9(3) . . ?
C7A C8A C9A 113.2(3) . . ?
C1A C8A C9A 122.9(3) . . ?
N2A C9A C8A 175.7(4) . . ?
N3A C10A C11A 175.7(4) . . ?
C4A C11A C10A 123.8(3) . . ?
C4A C11A C12A 124.2(3) . . ?
C10A C11A C12A 112.0(3) . . ?
N4A C12A C11A 173.7(4) . . ?
C14 C13 C12 113.8(4) . . ?
C14 C13 S7 109.8(2) . . ?
C12 C13 S7 104.5(3) . . ?
C14 C13 H13 109.5 . . ?
C12 C13 H13 109.5 . . ?
S7 C13 H13 109.5 . . ?
C13 C14 C15 116.8(3) . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C14 111.8(3) . . ?
C16 C15 S8 106.3(2) . . ?
C14 C15 S8 117.9(2) . . ?
C16 C15 H15 106.7 . . ?
C14 C15 H15 106.7 . . ?
S8 C15 H15 106.7 . . ?
C13X C12X H12D 109.5 . . ?
C13X C12X H12E 109.5 . . ?
H12D C12X H12E 109.5 . . ?
C13X C12X H12F 109.5 . . ?
H12D C12X H12F 109.5 . . ?
H12E C12X H12F 109.5 . . ?
C14X C13X C12X 100.2(10) . . ?
C14X C13X S7 129.5(8) . . ?
C12X C13X S7 111.0(9) . . ?
C14X C13X H13X 104.6 . . ?
C12X C13X H13X 104.6 . . ?
S7 C13X H13X 104.6 . . ?
C15X C14X C13X 120.0(5) . . ?
C15X C14X H14C 107.3 . . ?
C13X C14X H14C 107.3 . . ?
C15X C14X H14D 107.3 . . ?
C13X C14X H14D 107.3 . . ?
H14C C14X H14D 106.9 . . ?
C14X C15X C16X 118.4(10) . . ?
C14X C15X S8 106.3(6) . . ?
C16X C15X S8 101.8(7) . . ?
C14X C15X H15X 109.9 . . ?
C16X C15X H15X 109.9 . . ?
S8 C15X H15X 109.9 . . ?
C15X C16X H16D 109.5 . . ?
C15X C16X H16E 109.5 . . ?
H16D C16X H16E 109.5 . . ?
C15X C16X H16F 109.5 . . ?
H16D C16X H16F 109.5 . . ?
H16E C16X H16F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.074
_vrf_PLAT201_c:\7ringTTFTCNQF4   
; 
PROBLEM:Isotropic non-H Atoms in Main Residue(s) .......          5  

RESPONSE: The atoms below to the minor conformation in modelling of disorder 
in a seven-membered ring.
;
_database_code_depnum_ccdc_archive 'CCDC 976563'

#===END

data_mono7ringTCNQF4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
(ethylenedithio)(2S,4S-pentane-2,4-dithio)TTF.
tetrafluoro-TCNQ molecular complex
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H14 F4 N4 S8'
_chemical_formula_weight         702.88

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   P21

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

_cell_length_a                   5.6084(4)
_cell_length_b                   8.6087(7)
_cell_length_c                   27.868(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.489(4)
_cell_angle_gamma                90.00
_cell_volume                     1345.47(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    19778
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       'cut plate'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_special_details           
; 
 ?
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
'Bruker-Nonius Roper CCD camera on κ-goniostat' 
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11490
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5387
_reflns_number_gt                4262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'

_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)+(0.0510P)²+0.0000P] 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   0.06(9)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5387
_refine_ls_number_parameters     373
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.6025(2) 0.14339(18) 0.08586(4) 0.0247(3) Uani 1 1 d D . .
S2 S 0.1148(2) 0.38553(16) 0.05453(4) 0.0243(3) Uani 1 1 d D . .
S3 S 0.4022(2) 0.15905(17) 0.18238(4) 0.0201(3) Uani 1 1 d . . .
S4 S 0.0000(2) 0.35803(16) 0.15777(4) 0.0205(3) Uani 1 1 d . . .
S5 S 0.2214(2) 0.14090(16) 0.29258(4) 0.0196(3) Uani 1 1 d . A .
S6 S -0.1774(2) 0.34410(16) 0.26859(4) 0.0199(3) Uani 1 1 d . A .
S7 S 0.1059(2) 0.10291(18) 0.39519(4) 0.0236(3) Uani 1 1 d . A .
S8 S -0.3820(2) 0.36400(17) 0.36385(4) 0.0209(3) Uani 1 1 d . . .
F1 F -0.0974(5) -0.0680(4) 0.15343(10) 0.0299(7) Uani 1 1 d . . .
F2 F -0.2631(5) -0.0762(4) 0.24022(10) 0.0286(7) Uani 1 1 d . . .
F3 F 0.5107(5) -0.4255(4) 0.19813(10) 0.0284(7) Uani 1 1 d . . .
F4 F 0.3422(5) -0.4359(3) 0.28512(10) 0.0251(7) Uani 1 1 d . . .
N1 N 0.0973(8) -0.1007(6) 0.05243(15) 0.0317(12) Uani 1 1 d . . .
N2 N 0.6816(8) -0.3873(6) 0.09607(16) 0.0347(12) Uani 1 1 d . . .
N3 N -0.4597(7) -0.1327(6) 0.33831(15) 0.0290(10) Uani 1 1 d . . .
N4 N 0.1433(7) -0.3879(6) 0.38868(15) 0.0267(11) Uani 1 1 d . . .
C1A C 0.5473(14) 0.2584(11) 0.0315(3) 0.026(3) Uiso 0.515(9) 1 d PD A 1
H1A1 H 0.5988 0.3667 0.0376 0.031 Uiso 0.515(9) 1 calc PR A 1
H1A2 H 0.6464 0.2166 0.0053 0.031 Uiso 0.515(9) 1 calc PR A 1
C2A C 0.2892(12) 0.2595(9) 0.0152(3) 0.017(2) Uiso 0.515(9) 1 d PD A 1
H2A1 H 0.2243 0.1526 0.0162 0.020 Uiso 0.515(9) 1 calc PR A 1
H2A2 H 0.2781 0.2976 -0.0182 0.020 Uiso 0.515(9) 1 calc PR A 1
C1B C 0.4763(17) 0.1797(10) 0.0261(2) 0.021(3) Uiso 0.485(9) 1 d PD A 2
H1B1 H 0.5977 0.1595 0.0013 0.025 Uiso 0.485(9) 1 calc PR A 2
H1B2 H 0.3389 0.1099 0.0202 0.025 Uiso 0.485(9) 1 calc PR A 2
C2B C 0.3963(11) 0.3476(9) 0.0237(3) 0.019(3) Uiso 0.485(9) 1 d PD A 2
H2B1 H 0.3783 0.3779 -0.0104 0.022 Uiso 0.485(9) 1 calc PR A 2
H2B2 H 0.5223 0.4138 0.0381 0.022 Uiso 0.485(9) 1 calc PR A 2
C3 C 0.3780(8) 0.2160(6) 0.12261(16) 0.0200(11) Uani 1 1 d . A .
C4 C 0.1893(8) 0.3105(6) 0.11093(17) 0.0204(12) Uani 1 1 d . A .
C5 C 0.1504(8) 0.2547(5) 0.20170(17) 0.0178(11) Uani 1 1 d . A .
C6 C 0.0741(8) 0.2475(6) 0.24910(17) 0.0166(11) Uani 1 1 d . . .
C7 C 0.0311(8) 0.1907(6) 0.33986(16) 0.0164(11) Uani 1 1 d . . .
C8 C -0.1552(8) 0.2855(6) 0.32876(17) 0.0163(10) Uani 1 1 d . A .
C9 C -0.3721(9) 0.5026(6) 0.45096(18) 0.0256(12) Uani 1 1 d . . .
H9C H -0.5433 0.4806 0.4524 0.038 Uiso 1 1 calc R . .
H9B H -0.3467 0.6009 0.4340 0.038 Uiso 1 1 calc R . .
H9A H -0.3068 0.5104 0.4836 0.038 Uiso 1 1 calc R . .
C10 C -0.2466(7) 0.3717(6) 0.42423(15) 0.0173(10) Uani 1 1 d . . .
H10 H -0.0737 0.3980 0.4213 0.021 Uiso 1 1 calc R . .
C11 C -0.2704(8) 0.2158(5) 0.45081(17) 0.0199(11) Uani 1 1 d . A .
H11A H -0.1757 0.2210 0.4809 0.024 Uiso 1 1 calc R . .
H11B H -0.4394 0.2009 0.4597 0.024 Uiso 1 1 calc R . .
C12 C -0.1890(8) 0.0757(6) 0.42204(16) 0.0192(10) Uani 1 1 d . . .
H12 H -0.3073 0.0572 0.3956 0.023 Uiso 1 1 calc R A .
C13 C -0.1755(9) -0.0716(6) 0.45332(18) 0.0305(13) Uani 1 1 d . A .
H13C H -0.0798 -0.0502 0.4822 0.046 Uiso 1 1 calc R . .
H13B H -0.1014 -0.1557 0.4350 0.046 Uiso 1 1 calc R . .
H13A H -0.3367 -0.1025 0.4627 0.046 Uiso 1 1 calc R . .
C21 C 0.2158(8) -0.2465(6) 0.16981(17) 0.0195(11) Uani 1 1 d . . .
C22 C 0.0118(8) -0.1610(6) 0.18536(17) 0.0191(11) Uani 1 1 d . . .
C23 C -0.0737(8) -0.1665(6) 0.23041(17) 0.0207(12) Uani 1 1 d . . .
C24 C 0.0292(8) -0.2552(6) 0.26821(16) 0.0166(11) Uani 1 1 d . . .
C25 C 0.2327(8) -0.3406(6) 0.25291(17) 0.0188(11) Uani 1 1 d . . .
C26 C 0.3186(8) -0.3372(6) 0.20788(17) 0.0197(11) Uani 1 1 d . . .
C27 C 0.1859(9) -0.1640(6) 0.08438(18) 0.0255(12) Uani 1 1 d . . .
C28 C 0.3034(8) -0.2450(6) 0.12247(17) 0.0190(11) Uani 1 1 d . . .
C29 C 0.5132(9) -0.3257(6) 0.10816(17) 0.0233(12) Uani 1 1 d . . .
C30 C -0.2834(9) -0.1874(6) 0.32765(17) 0.0235(12) Uani 1 1 d . . .
C31 C -0.0604(8) -0.2612(6) 0.31510(18) 0.0209(11) Uani 1 1 d . . .
C32 C 0.0588(8) -0.3343(6) 0.35457(17) 0.0212(11) 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 C3 1.746(5) . ?
S1 C1B 1.831(4) . ?
S1 C1A 1.833(4) . ?
S2 C4 1.747(5) . ?
S2 C2A 1.831(4) . ?
S2 C2B 1.834(4) . ?
S3 C5 1.725(5) . ?
S3 C3 1.740(5) . ?
S4 C5 1.728(5) . ?
S4 C4 1.739(5) . ?
S5 C6 1.725(5) . ?
S5 C7 1.756(5) . ?
S6 C6 1.729(5) . ?
S6 C8 1.754(5) . ?
S7 C7 1.764(5) . ?
S7 C12 1.836(5) . ?
S8 C8 1.747(5) . ?
S8 C10 1.841(4) . ?
F1 C22 1.341(5) . ?
F2 C23 1.346(5) . ?
F3 C26 1.348(5) . ?
F4 C25 1.359(5) . ?
N1 C27 1.153(6) . ?
N2 C29 1.137(6) . ?
N3 C30 1.137(6) . ?
N4 C32 1.155(6) . ?
C1A C2A 1.514(8) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C1B C2B 1.514(8) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3 C4 1.371(7) . ?
C5 C6 1.393(6) . ?
C7 C8 1.359(6) . ?
C9 C10 1.526(7) . ?
C9 H9C 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9A 0.9800 . ?
C10 C11 1.539(7) . ?
C10 H10 1.0000 . ?
C11 C12 1.521(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.540(7) . ?
C12 H12 1.0000 . ?
C13 H13C 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13A 0.9800 . ?
C21 C28 1.412(7) . ?
C21 C22 1.431(7) . ?
C21 C26 1.434(6) . ?
C22 C23 1.349(7) . ?
C23 C24 1.420(6) . ?
C24 C31 1.405(7) . ?
C24 C25 1.426(7) . ?
C25 C26 1.348(7) . ?
C27 C28 1.426(7) . ?
C28 C29 1.426(7) . ?
C30 C31 1.448(7) . ?
C31 C32 1.428(7) . ?

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
C3 S1 C1B 101.4(3) . . ?
C3 S1 C1A 100.0(4) . . ?
C1B S1 C1A 25.2(4) . . ?
C4 S2 C2A 101.2(3) . . ?
C4 S2 C2B 99.0(3) . . ?
C2A S2 C2B 31.5(4) . . ?
C5 S3 C3 96.1(2) . . ?
C5 S4 C4 96.5(2) . . ?
C6 S5 C7 96.1(2) . . ?
C6 S6 C8 96.3(2) . . ?
C7 S7 C12 101.7(2) . . ?
C8 S8 C10 103.2(2) . . ?
C2A C1A S1 113.9(5) . . ?
C2A C1A H1A1 108.8 . . ?
S1 C1A H1A1 108.8 . . ?
C2A C1A H1A2 108.8 . . ?
S1 C1A H1A2 108.8 . . ?
H1A1 C1A H1A2 107.7 . . ?
C1A C2A S2 109.8(5) . . ?
C1A C2A H2A1 109.7 . . ?
S2 C2A H2A1 109.7 . . ?
C1A C2A H2A2 109.7 . . ?
S2 C2A H2A2 109.7 . . ?
H2A1 C2A H2A2 108.2 . . ?
C2B C1B S1 108.4(5) . . ?
C2B C1B H1B1 110.0 . . ?
S1 C1B H1B1 110.0 . . ?
C2B C1B H1B2 110.0 . . ?
S1 C1B H1B2 110.0 . . ?
H1B1 C1B H1B2 108.4 . . ?
C1B C2B S2 113.9(6) . . ?
C1B C2B H2B1 108.8 . . ?
S2 C2B H2B1 108.8 . . ?
C1B C2B H2B2 108.8 . . ?
S2 C2B H2B2 108.8 . . ?
H2B1 C2B H2B2 107.7 . . ?
C4 C3 S3 116.6(4) . . ?
C4 C3 S1 129.2(4) . . ?
S3 C3 S1 114.2(3) . . ?
C3 C4 S4 115.9(4) . . ?
C3 C4 S2 127.7(4) . . ?
S4 C4 S2 116.5(3) . . ?
C6 C5 S3 122.3(3) . . ?
C6 C5 S4 122.9(3) . . ?
S3 C5 S4 114.9(3) . . ?
C5 C6 S5 122.7(3) . . ?
C5 C6 S6 122.3(3) . . ?
S5 C6 S6 115.0(3) . . ?
C8 C7 S5 116.5(4) . . ?
C8 C7 S7 129.3(4) . . ?
S5 C7 S7 114.2(3) . . ?
C7 C8 S8 131.8(4) . . ?
C7 C8 S6 116.0(4) . . ?
S8 C8 S6 112.2(3) . . ?
C10 C9 H9C 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C10 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C9 C10 C11 111.5(4) . . ?
C9 C10 S8 106.5(3) . . ?
C11 C10 S8 111.8(3) . . ?
C9 C10 H10 109.0 . . ?
C11 C10 H10 109.0 . . ?
S8 C10 H10 109.0 . . ?
C12 C11 C10 114.2(4) . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 111.6(4) . . ?
C11 C12 S7 112.9(3) . . ?
C13 C12 S7 107.2(3) . . ?
C11 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
S7 C12 H12 108.3 . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
C28 C21 C22 124.3(4) . . ?
C28 C21 C26 123.8(4) . . ?
C22 C21 C26 111.9(4) . . ?
F1 C22 C23 118.3(4) . . ?
F1 C22 C21 117.9(4) . . ?
C23 C22 C21 123.7(4) . . ?
F2 C23 C22 117.1(4) . . ?
F2 C23 C24 118.5(4) . . ?
C22 C23 C24 124.3(4) . . ?
C31 C24 C23 124.3(4) . . ?
C31 C24 C25 123.5(4) . . ?
C23 C24 C25 112.1(4) . . ?
C26 C25 F4 117.7(4) . . ?
C26 C25 C24 124.1(4) . . ?
F4 C25 C24 118.2(4) . . ?
F3 C26 C25 117.9(4) . . ?
F3 C26 C21 118.3(4) . . ?
C25 C26 C21 123.8(4) . . ?
N1 C27 C28 177.4(6) . . ?
C21 C28 C27 122.5(4) . . ?
C21 C28 C29 123.4(4) . . ?
C27 C28 C29 114.0(4) . . ?
N2 C29 C28 178.4(6) . . ?
N3 C30 C31 178.2(6) . . ?
C24 C31 C32 124.3(4) . . ?
C24 C31 C30 121.7(4) . . ?
C32 C31 C30 114.0(4) . . ?
N4 C32 C31 174.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.107
_vrf_PLAT201_mono7ringTCNQF4     
; 
PROBLEM:Isotropic non-H Atoms in Main Residue(s) .......          2  

RESPONSE: Modelling of disordered in the ethylene bridge.
;
_database_code_depnum_ccdc_archive 'CCDC 976564'
