# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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data_m561
_database_code_depnum_ccdc_archive 'CCDC 906975'
#TrackingRef '906975_1a_revised.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (DIP)3(PF6)0.62(EtOH)0.66
_chemical_melting_point          ?
_chemical_formula_moiety         (C8H2N2I2S4)3(PF6)0.62(C2H6O)0.66
_chemical_formula_sum            'C25.32 H9.96 F3.72 I6 N6 O0.66 P0.62 S12'
_chemical_formula_weight         1644.86

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/mcm

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

_cell_length_a                   20.0590(6)
_cell_length_b                   20.0590(6)
_cell_length_c                   7.1686(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2497.95(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9106
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.15

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1507
_exptl_absorpt_coefficient_mu    4.288
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50571
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         28.29
_reflns_number_total             1180
_reflns_number_gt                1104
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The solvent molecules and some part of the PF6 anions coexsist in the same
site around the special position with extremely complex disorder and no
suitable model was found. One oxygen atom is placed on the strongest peak
of the electron density as the representative of the disordered molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+16.4149P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1180
_refine_ls_number_parameters     66
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.218
_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
I1 I 0.75497(3) 0.64411(3) 0.2500 0.0363(3) Uani 1 2 d SU . .
S1 S 0.58178(13) 0.49727(12) 0.2500 0.0391(5) Uani 1 2 d SU . .
S2 S 0.33639(12) 0.42224(12) 0.2500 0.0361(5) Uani 1 2 d SU . .
N1 N 0.2060(4) 0.2863(5) 0.2500 0.0392(17) Uani 1 2 d SU . .
C1 C 0.4926(6) 0.4926(6) 0.2500 0.032(2) Uani 1 4 d SU . .
C2 C 0.4247(6) 0.4247(6) 0.2500 0.031(2) Uani 1 4 d SU . .
C3 C 0.6360(5) 0.5976(5) 0.2500 0.0331(17) Uani 1 2 d SU . .
C4 C 0.2818(5) 0.3221(5) 0.2500 0.0318(17) Uani 1 2 d SU . .
C5 C 0.1698(6) 0.2095(6) 0.2500 0.050(3) Uani 1 2 d SU . .
H5 H 0.1163 0.1819 0.2500 0.03(3) Uiso 1 2 calc SR . .
P1 P 0.0000 1.0000 0.0000 0.083(5) Uani 0.50 12 d SPDU . .
F1 F 0.0644(9) 1.0000 0.138(3) 0.130(8) Uani 0.50 2 d SPDU . .
O1 O 0.72134(18) 0.4427(4) 0.0000 0.059(2) Uani 1 2 d SU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0278(3) 0.0373(4) 0.0404(4) 0.000 0.000 0.0136(2)
S1 0.0291(10) 0.0281(10) 0.0580(14) 0.000 0.000 0.0128(8)
S2 0.0304(10) 0.0269(10) 0.0518(13) 0.000 0.000 0.0149(8)
N1 0.026(3) 0.036(4) 0.054(5) 0.000 0.000 0.015(3)
C1 0.031(4) 0.031(4) 0.038(5) 0.000 0.000 0.017(5)
C2 0.030(4) 0.030(4) 0.032(5) 0.000 0.000 0.015(5)
C3 0.027(4) 0.030(4) 0.034(4) 0.000 0.000 0.009(3)
C4 0.030(4) 0.032(4) 0.034(4) 0.000 0.000 0.015(3)
C5 0.033(4) 0.039(5) 0.073(7) 0.000 0.000 0.013(4)
P1 0.050(4) 0.050(4) 0.149(13) 0.000 0.000 0.025(2)
F1 0.096(9) 0.119(12) 0.184(15) 0.000 -0.016(10) 0.060(6)
O1 0.078(4) 0.026(3) 0.056(5) 0.000 0.002(4) 0.0129(14)

_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
I1 C3 2.083(8) . ?
S1 C1 1.744(7) . ?
S1 C3 1.744(9) . ?
S2 C4 1.742(9) . ?
S2 C2 1.748(7) . ?
N1 C4 1.317(11) . ?
N1 C5 1.336(14) . ?
C1 C2 1.361(17) . ?
C1 S1 1.744(7) 7 ?
C2 S2 1.748(7) 7 ?
C3 C3 1.336(19) 7 ?
C4 C4 1.401(16) 7 ?
C5 C5 1.38(2) 7 ?
C5 H5 0.9300 . ?
P1 F1 1.627(15) 14_455 ?
P1 F1 1.627(15) 2_675 ?
P1 F1 1.627(15) . ?
P1 F1 1.627(15) 15_665 ?
P1 F1 1.627(15) 3_465 ?
P1 F1 1.627(15) 13_575 ?
F1 F1 1.60(5) 16_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
C1 S1 C3 95.4(5) . . ?
C4 S2 C2 94.4(4) . . ?
C4 N1 C5 116.3(8) . . ?
C2 C1 S1 122.7(4) . 7 ?
C2 C1 S1 122.7(4) . . ?
S1 C1 S1 114.7(7) 7 . ?
C1 C2 S2 121.4(3) . 7 ?
C1 C2 S2 121.4(3) . . ?
S2 C2 S2 117.2(7) 7 . ?
C3 C3 S1 117.3(3) 7 . ?
C3 C3 I1 127.2(2) 7 . ?
S1 C3 I1 115.5(5) . . ?
N1 C4 C4 121.8(5) . 7 ?
N1 C4 S2 121.2(7) . . ?
C4 C4 S2 117.0(3) 7 . ?
N1 C5 C5 121.9(5) . 7 ?
N1 C5 H5 119.1 . . ?
C5 C5 H5 119.1 7 . ?
F1 P1 F1 180.0(12) 14_455 2_675 ?
F1 P1 F1 93.2(13) 14_455 . ?
F1 P1 F1 86.8(13) 2_675 . ?
F1 P1 F1 86.8(13) 14_455 15_665 ?
F1 P1 F1 93.2(13) 2_675 15_665 ?
F1 P1 F1 93.2(13) . 15_665 ?
F1 P1 F1 93.2(13) 14_455 3_465 ?
F1 P1 F1 86.8(13) 2_675 3_465 ?
F1 P1 F1 86.8(13) . 3_465 ?
F1 P1 F1 180.000(6) 15_665 3_465 ?
F1 P1 F1 86.8(13) 14_455 13_575 ?
F1 P1 F1 93.2(13) 2_675 13_575 ?
F1 P1 F1 180.000(5) . 13_575 ?
F1 P1 F1 86.8(13) 15_665 13_575 ?
F1 P1 F1 93.2(13) 3_465 13_575 ?
F1 F1 P1 127.5(9) 16_556 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.216


data_m130a1
_database_code_depnum_ccdc_archive 'CCDC 906976'
#TrackingRef '906976_1b_revised.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (DIP)3(PF6)0.70(1-PrOH)0.65
_chemical_melting_point          ?
_chemical_formula_moiety         (C8H2N2I2S4)3(PF6)0.70(C3H8O)0.65
_chemical_formula_sum            'C25.95 H11.2 F4.2 I6 N6 O0.65 P0.7 S12'
_chemical_formula_weight         1665.12

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/mcm

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

_cell_length_a                   20.0460(8)
_cell_length_b                   20.0460(8)
_cell_length_c                   7.1715(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2495.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8255
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.03

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1533
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50765
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         28.34
_reflns_number_total             1181
_reflns_number_gt                1174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The solvent molecules and some part of the PF6 anions coexsist in the same
site around the special position with extremely complex disorder and no
suitable model was found. Two carbon and one oxygen atoms are placed on
the strong peaks of the electron density as the representative of the
disordered molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+33.9753P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1181
_refine_ls_number_parameters     85
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1599
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.489
_refine_ls_restrained_S_all      1.482
_refine_ls_shift/su_max          0.029
_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
I1 I 1.11085(5) 0.35587(5) 0.2500 0.0308(3) Uani 1 2 d S . .
S1 S 1.08421(18) 0.50267(18) 0.2500 0.0345(8) Uani 1 2 d S . .
S2 S 0.91418(18) 0.57785(17) 0.2500 0.0318(7) Uani 1 2 d S . .
C1 C 1.0000 0.5074(9) 0.2500 0.029(3) Uani 1 4 d S . .
C2 C 1.0000 0.5761(9) 0.2500 0.028(4) Uani 1 4 d S . .
C3 C 1.0384(7) 0.4017(7) 0.2500 0.028(2) Uani 1 2 d S . .
C4 C 0.9594(7) 0.6779(8) 0.2500 0.031(3) Uani 1 2 d S . .
N1 N 0.9196(7) 0.7137(7) 0.2500 0.036(3) Uani 1 2 d S . .
C5 C 0.9599(8) 0.7901(8) 0.2500 0.042(4) Uani 1 2 d S . .
H5 H 0.9338 0.8176 0.2500 0.3(2) Uiso 1 2 calc SR . .
F1 F 0.9264(11) 0.9264(11) 0.050(7) 0.069(11) Uani 0.25 2 d SPDU . .
P1 P 1.0000 1.0000 0.093(4) 0.057(7) Uani 0.25 6 d SPDU . .
F2 F 0.9431(15) 0.9431(15) 0.2500 0.085(10) Uani 0.50 4 d SPDU . .
O1 O 0.704(7) 0.381(5) 0.195(17) 0.18(5) Uani 0.17 1 d PU . .
C6 C 0.726(4) 0.4395(8) 0.023(6) 0.091(9) Uani 1 1 d U . .
C7 C 0.6667 0.3333 0.0000 0.20(6) Uani 0.50 6 d SPU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0325(5) 0.0325(5) 0.0341(5) 0.000 0.000 0.0211(4)
S1 0.0257(15) 0.0215(14) 0.056(2) 0.000 0.000 0.0116(13)
S2 0.0248(15) 0.0231(14) 0.0457(18) 0.000 0.000 0.0107(12)
C1 0.022(7) 0.025(6) 0.037(9) 0.000 0.000 0.011(4)
C2 0.034(9) 0.030(6) 0.021(7) 0.000 0.000 0.017(5)
C3 0.024(6) 0.033(6) 0.029(6) 0.000 0.000 0.017(5)
C4 0.023(6) 0.040(7) 0.038(7) 0.000 0.000 0.022(6)
N1 0.032(6) 0.033(6) 0.051(7) 0.000 0.000 0.023(5)
C5 0.029(7) 0.022(6) 0.073(11) 0.000 0.000 0.011(6)
F1 0.061(13) 0.061(13) 0.08(2) 0.002(12) 0.002(12) 0.030(14)
P1 0.034(6) 0.034(6) 0.102(18) 0.000 0.000 0.017(3)
F2 0.070(12) 0.070(12) 0.13(2) 0.000 0.000 0.047(13)
O1 0.17(8) 0.13(6) 0.16(10) 0.06(6) 0.02(7) 0.02(5)
C6 0.090(12) 0.071(8) 0.08(2) -0.046(16) -0.029(17) 0.019(18)
C7 0.20(7) 0.20(7) 0.20(10) 0.000 0.000 0.10(3)

_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
I1 C3 2.070(12) . ?
S1 C1 1.738(10) . ?
S1 C3 1.756(13) . ?
S2 C2 1.738(10) . ?
S2 C4 1.739(14) . ?
C1 C2 1.38(2) . ?
C1 S1 1.738(10) 9_765 ?
C2 S2 1.738(10) 9_765 ?
C3 C3 1.33(2) 9_765 ?
C4 N1 1.313(16) . ?
C4 C4 1.41(2) 9_765 ?
N1 C5 1.327(17) . ?
C5 C5 1.39(3) 9_765 ?
C5 H5 0.9300 . ?
F1 F2 1.47(5) . ?
F1 P1 1.507(19) . ?
F1 F1 1.64(5) 15_655 ?
F1 F1 1.64(5) 14_565 ?
F1 P1 1.80(4) 13_775 ?
P1 P1 1.33(6) 13_775 ?
P1 F1 1.507(19) 3_675 ?
P1 F1 1.507(19) 2_765 ?
P1 F2 1.604(18) 3_675 ?
P1 F2 1.604(18) 2_765 ?
P1 F2 1.604(18) . ?
P1 F1 1.80(4) 14_565 ?
P1 F1 1.80(4) 15_655 ?
P1 F1 1.80(4) 13_775 ?
P1 P1 2.26(6) 16_556 ?
F2 F1 1.47(5) 16_556 ?
F2 P1 1.604(18) 16_556 ?
O1 O1 0.8(2) 16_556 ?
O1 O1 1.52(13) 3_665 ?
O1 O1 1.52(14) 2_655 ?
O1 O1 1.71(15) 18_666 ?
O1 O1 1.71(15) 17_656 ?
O1 C6 1.60(11) . ?
O1 C7 1.65(11) . ?
C6 C6 0.40(8) 11_655 ?
C6 C7 1.854(13) . ?
C7 O1 1.65(11) 12 ?
C7 O1 1.65(11) 3_665 ?
C7 O1 1.65(11) 10_665 ?
C7 O1 1.65(11) 11_655 ?
C7 O1 1.65(11) 2_655 ?
C7 C6 1.854(13) 12 ?
C7 C6 1.854(13) 3_665 ?
C7 C6 1.854(13) 10_665 ?
C7 C6 1.854(13) 11_655 ?
C7 C6 1.854(13) 2_655 ?

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
C1 S1 C3 95.8(7) . . ?
C2 S2 C4 94.2(6) . . ?
C2 C1 S1 122.7(5) . 9_765 ?
C2 C1 S1 122.7(5) . . ?
S1 C1 S1 114.6(10) 9_765 . ?
C1 C2 S2 121.0(5) . 9_765 ?
C1 C2 S2 121.0(5) . . ?
S2 C2 S2 118.0(10) 9_765 . ?
C3 C3 S1 116.9(4) 9_765 . ?
C3 C3 I1 127.4(4) 9_765 . ?
S1 C3 I1 115.7(6) . . ?
N1 C4 C4 121.7(8) . 9_765 ?
N1 C4 S2 121.4(10) . . ?
C4 C4 S2 116.8(4) 9_765 . ?
C4 N1 C5 116.5(12) . . ?
N1 C5 C5 121.8(8) . 9_765 ?
N1 C5 H5 119.1 . . ?
C5 C5 H5 119.1 9_765 . ?
F2 F1 P1 65.2(16) . . ?
F2 F1 F1 109(3) . 15_655 ?
P1 F1 F1 69.4(8) . 15_655 ?
F2 F1 F1 109(3) . 14_565 ?
P1 F1 F1 69.4(8) . 14_565 ?
F1 F1 F1 102(4) 15_655 14_565 ?
F2 F1 P1 112(2) . 13_775 ?
P1 F1 P1 46(2) . 13_775 ?
F1 F1 P1 51.7(14) 15_655 13_775 ?
F1 F1 P1 51.7(14) 14_565 13_775 ?
P1 P1 F1 78(2) 13_775 . ?
P1 P1 F1 78(2) 13_775 3_675 ?
F1 P1 F1 116.0(16) . 3_675 ?
P1 P1 F1 78(2) 13_775 2_765 ?
F1 P1 F1 116.0(15) . 2_765 ?
F1 P1 F1 116.0(16) 3_675 2_765 ?
P1 P1 F2 134.7(14) 13_775 3_675 ?
F1 P1 F2 119.4(18) . 3_675 ?
F1 P1 F2 56(2) 3_675 3_675 ?
F1 P1 F2 119.4(18) 2_765 3_675 ?
P1 P1 F2 134.7(14) 13_775 2_765 ?
F1 P1 F2 119.4(18) . 2_765 ?
F1 P1 F2 119.4(19) 3_675 2_765 ?
F1 P1 F2 56(2) 2_765 2_765 ?
F2 P1 F2 76(2) 3_675 2_765 ?
P1 P1 F2 134.7(14) 13_775 . ?
F1 P1 F2 56(2) . . ?
F1 P1 F2 119.4(18) 3_675 . ?
F1 P1 F2 119.4(18) 2_765 . ?
F2 P1 F2 76(2) 3_675 . ?
F2 P1 F2 76(2) 2_765 . ?
P1 P1 F1 55.2(15) 13_775 14_565 ?
F1 P1 F1 58.8(14) . 14_565 ?
F1 P1 F1 58.8(14) 3_675 14_565 ?
F1 P1 F1 134(2) 2_765 14_565 ?
F2 P1 F1 96.3(11) 3_675 14_565 ?
F2 P1 F1 170(3) 2_765 14_565 ?
F2 P1 F1 96.3(11) . 14_565 ?
P1 P1 F1 55.2(15) 13_775 15_655 ?
F1 P1 F1 58.8(14) . 15_655 ?
F1 P1 F1 134(2) 3_675 15_655 ?
F1 P1 F1 58.8(14) 2_765 15_655 ?
F2 P1 F1 170(3) 3_675 15_655 ?
F2 P1 F1 96.3(11) 2_765 15_655 ?
F2 P1 F1 96.3(11) . 15_655 ?
F1 P1 F1 91(2) 14_565 15_655 ?
P1 P1 F1 55.2(15) 13_775 13_775 ?
F1 P1 F1 134(2) . 13_775 ?
F1 P1 F1 58.8(14) 3_675 13_775 ?
F1 P1 F1 58.8(14) 2_765 13_775 ?
F2 P1 F1 96.3(11) 3_675 13_775 ?
F2 P1 F1 96.3(11) 2_765 13_775 ?
F2 P1 F1 170(3) . 13_775 ?
F1 P1 F1 91(2) 14_565 13_775 ?
F1 P1 F1 91(2) 15_655 13_775 ?
P1 P1 P1 180.00(4) 13_775 16_556 ?
F1 P1 P1 102(2) . 16_556 ?
F1 P1 P1 102(2) 3_675 16_556 ?
F1 P1 P1 102(2) 2_765 16_556 ?
F2 P1 P1 45.3(14) 3_675 16_556 ?
F2 P1 P1 45.3(14) 2_765 16_556 ?
F2 P1 P1 45.3(14) . 16_556 ?
F1 P1 P1 124.8(15) 14_565 16_556 ?
F1 P1 P1 124.8(15) 15_655 16_556 ?
F1 P1 P1 124.8(15) 13_775 16_556 ?
F1 F2 F1 154(3) . 16_556 ?
F1 F2 P1 148(3) . 16_556 ?
F1 F2 P1 58.5(11) 16_556 16_556 ?
F1 F2 P1 58.5(11) . . ?
F1 F2 P1 148(3) 16_556 . ?
P1 F2 P1 89(3) 16_556 . ?
O1 O1 O1 90.00(4) 16_556 3_665 ?
O1 O1 O1 90.00(11) 16_556 2_655 ?
O1 O1 O1 60.00(4) 3_665 2_655 ?
O1 O1 O1 63(8) 16_556 18_666 ?
O1 O1 O1 27(8) 3_665 18_666 ?
O1 O1 O1 64(2) 2_655 18_666 ?
O1 O1 O1 63(8) 16_556 17_656 ?
O1 O1 O1 64(2) 3_665 17_656 ?
O1 O1 O1 27(8) 2_655 17_656 ?
O1 O1 O1 53(4) 18_666 17_656 ?
O1 O1 C6 140(4) 16_556 . ?
O1 O1 C6 130(5) 3_665 . ?
O1 O1 C6 110(10) 2_655 . ?
O1 O1 C6 157(10) 18_666 . ?
O1 O1 C6 131(10) 17_656 . ?
O1 O1 C7 148(3) 16_556 . ?
O1 O1 C7 63(2) 3_665 . ?
O1 O1 C7 63(2) 2_655 . ?
O1 O1 C7 89(7) 18_666 . ?
O1 O1 C7 89(7) 17_656 . ?
C6 O1 C7 69(5) . . ?
C6 C6 O1 133(10) 11_655 . ?
C6 C6 C7 83.8(13) 11_655 . ?
O1 C6 C7 56(4) . . ?
O1 C7 O1 119(6) 12 3_665 ?
O1 C7 O1 133(9) 12 . ?
O1 C7 O1 55(5) 3_665 . ?
O1 C7 O1 55(5) 12 10_665 ?
O1 C7 O1 133(9) 3_665 10_665 ?
O1 C7 O1 168(10) . 10_665 ?
O1 C7 O1 55(5) 12 11_655 ?
O1 C7 O1 168(10) 3_665 11_655 ?
O1 C7 O1 119(6) . 11_655 ?
O1 C7 O1 55(5) 10_665 11_655 ?
O1 C7 O1 168(10) 12 2_655 ?
O1 C7 O1 55(5) 3_665 2_655 ?
O1 C7 O1 55(5) . 2_655 ?
O1 C7 O1 119(7) 10_665 2_655 ?
O1 C7 O1 133(9) 11_655 2_655 ?
O1 C7 C6 54(3) 12 12 ?
O1 C7 C6 65(4) 3_665 12 ?
O1 C7 C6 99(6) . 12 ?
O1 C7 C6 94(6) 10_665 12 ?
O1 C7 C6 107(5) 11_655 12 ?
O1 C7 C6 119(5) 2_655 12 ?
O1 C7 C6 65(4) 12 3_665 ?
O1 C7 C6 54(3) 3_665 3_665 ?
O1 C7 C6 94(6) . 3_665 ?
O1 C7 C6 99(6) 10_665 3_665 ?
O1 C7 C6 119(5) 11_655 3_665 ?
O1 C7 C6 107(5) 2_655 3_665 ?
C6 C7 C6 12(3) 12 3_665 ?
O1 C7 C6 99(6) 12 . ?
O1 C7 C6 107(5) 3_665 . ?
O1 C7 C6 54(3) . . ?
O1 C7 C6 119(5) 10_665 . ?
O1 C7 C6 65(4) 11_655 . ?
O1 C7 C6 94(6) 2_655 . ?
C6 C7 C6 113(5) 12 . ?
C6 C7 C6 119.2(4) 3_665 . ?
O1 C7 C6 107(5) 12 10_665 ?
O1 C7 C6 99(6) 3_665 10_665 ?
O1 C7 C6 119(5) . 10_665 ?
O1 C7 C6 54(3) 10_665 10_665 ?
O1 C7 C6 94(6) 11_655 10_665 ?
O1 C7 C6 65(4) 2_655 10_665 ?
C6 C7 C6 119.2(4) 12 10_665 ?
C6 C7 C6 113(5) 3_665 10_665 ?
C6 C7 C6 127(4) . 10_665 ?
O1 C7 C6 94(6) 12 11_655 ?
O1 C7 C6 119(5) 3_665 11_655 ?
O1 C7 C6 65(4) . 11_655 ?
O1 C7 C6 107(5) 10_665 11_655 ?
O1 C7 C6 54(3) 11_655 11_655 ?
O1 C7 C6 99(6) 2_655 11_655 ?
C6 C7 C6 119.2(4) 12 11_655 ?
C6 C7 C6 127(4) 3_665 11_655 ?
C6 C7 C6 12(3) . 11_655 ?
C6 C7 C6 119.2(4) 10_665 11_655 ?
O1 C7 C6 119(5) 12 2_655 ?
O1 C7 C6 94(6) 3_665 2_655 ?
O1 C7 C6 107(5) . 2_655 ?
O1 C7 C6 65(4) 10_665 2_655 ?
O1 C7 C6 99(6) 11_655 2_655 ?
O1 C7 C6 54(3) 2_655 2_655 ?
C6 C7 C6 127(4) 12 2_655 ?
C6 C7 C6 119.2(4) 3_665 2_655 ?
C6 C7 C6 119.2(4) . 2_655 ?
C6 C7 C6 12(3) 10_665 2_655 ?
C6 C7 C6 113(5) 11_655 2_655 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.369
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.216


data_m149_sad
_database_code_depnum_ccdc_archive 'CCDC 906977'
#TrackingRef '906977_1c_revised.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (DIP)3(PF6)0.63(2-PrOH)0.92
_chemical_melting_point          ?
_chemical_formula_moiety         (C8H2N2I2S4)3(PF6)0.63(C3H8O)0.92
_chemical_formula_sum            'C26.76 H13.36 F3.78 I6 N6 O0.92 P0.63 S12'
_chemical_formula_weight         1671.20

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/mcm

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

_cell_length_a                   20.0545(8)
_cell_length_b                   20.0545(8)
_cell_length_c                   7.1733(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2498.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5599
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.35

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    4.294
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.4805
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50730
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         28.33
_reflns_number_total             1181
_reflns_number_gt                1170
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The solvent molecules and some part of the PF6 anions coexsist in the same
site around the special position with extremely complex disorder and no
suitable model was found. Three carbon atoms are placed on the strong peaks
of the electron density as the representative of the disordered molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+18.5943P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1181
_refine_ls_number_parameters     82
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_restrained_S_all      1.346
_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
I1 I 0.11099(3) 0.35588(3) 0.2500 0.0345(2) Uani 1 2 d S . .
S1 S 0.08438(13) 0.50260(12) 0.2500 0.0376(5) Uani 1 2 d S . .
S2 S -0.08583(12) 0.57777(12) 0.2500 0.0349(5) Uani 1 2 d S . .
N1 N -0.0803(4) 0.7136(4) 0.2500 0.0384(18) Uani 1 2 d S . .
C1 C 0.0000 0.5071(6) 0.2500 0.030(2) Uani 1 4 d S . .
C2 C 0.0000 0.5756(6) 0.2500 0.030(2) Uani 1 4 d S . .
C3 C 0.0383(5) 0.4020(5) 0.2500 0.0314(17) Uani 1 2 d S . .
C4 C -0.0403(5) 0.6778(5) 0.2500 0.0314(17) Uani 1 2 d S . .
C5 C -0.0392(6) 0.7908(6) 0.2500 0.048(3) Uani 1 2 d S . .
H5 H -0.0651 0.8184 0.2500 0.13(7) Uiso 1 2 calc SR . .
P1 P 1.0000 0.0000 0.087(3) 0.061(6) Uani 0.25 6 d SPDU . .
F1 F 0.9425(11) -0.0575(11) 0.2500 0.100(8) Uani 0.50 4 d SPDU . .
F2 F 1.0000 0.0714(9) 0.045(5) 0.073(8) Uani 0.25 2 d SPDU . .
C6 C 0.7077(19) 0.4303(8) 0.965(4) 0.184(11) Uani 1 1 d DU . .
C7 C 0.6667 0.3333 1.0000 0.18(4) Uani 0.50 6 d SPDU . .
C8 C 0.700(9) 0.370(5) 0.7500 0.18(4) Uani 0.33 2 d SPU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0347(3) 0.0348(3) 0.0404(3) 0.000 0.000 0.0222(3)
S1 0.0280(10) 0.0248(10) 0.0601(14) 0.000 0.000 0.0133(8)
S2 0.0252(10) 0.0255(10) 0.0522(13) 0.000 0.000 0.0113(8)
N1 0.028(4) 0.034(4) 0.058(5) 0.000 0.000 0.020(3)
C1 0.027(5) 0.026(4) 0.037(6) 0.000 0.000 0.013(3)
C2 0.034(6) 0.029(4) 0.028(5) 0.000 0.000 0.017(3)
C3 0.032(4) 0.029(4) 0.036(4) 0.000 0.000 0.017(4)
C4 0.028(4) 0.031(4) 0.038(4) 0.000 0.000 0.016(3)
C5 0.038(5) 0.033(5) 0.081(8) 0.000 0.000 0.022(4)
P1 0.028(4) 0.028(4) 0.125(16) 0.000 0.000 0.0141(18)
F1 0.068(9) 0.068(9) 0.18(2) 0.000 0.000 0.044(10)
F2 0.073(14) 0.046(9) 0.108(18) -0.001(11) 0.000 0.037(7)
C6 0.23(3) 0.170(13) 0.22(3) 0.145(19) 0.10(2) 0.15(2)
C7 0.16(4) 0.16(4) 0.24(9) 0.000 0.000 0.08(2)
C8 0.20(9) 0.10(5) 0.18(6) 0.000 0.000 0.02(5)

_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
I1 C3 2.080(8) . ?
S1 C1 1.740(7) . ?
S1 C3 1.750(9) . ?
S2 C4 1.739(9) . ?
S2 C2 1.744(6) . ?
N1 C4 1.319(11) . ?
N1 C5 1.341(12) . ?
C1 C2 1.373(16) . ?
C1 S1 1.740(7) 9 ?
C2 S2 1.744(6) 9 ?
C3 C3 1.331(17) 9 ?
C4 C4 1.400(16) 9 ?
C5 C5 1.36(2) 9 ?
C5 H5 0.9300 . ?
P1 P1 1.25(5) 13_755 ?
P1 F2 1.463(17) 2_645 ?
P1 F2 1.463(17) . ?
P1 F2 1.463(17) 3_765 ?
P1 F1 1.641(17) 3_765 ?
P1 F1 1.641(17) . ?
P1 F1 1.641(17) 2_645 ?
P1 F2 1.72(3) 15_545 ?
P1 F2 1.72(3) 13_755 ?
P1 F2 1.72(3) 14_665 ?
P1 P1 2.34(5) 16_556 ?
F1 F2 1.50(4) 2_645 ?
F1 F2 1.50(4) 17_646 ?
F1 P1 1.641(17) 16_556 ?
F2 F1 1.50(4) 3_765 ?
F2 F2 1.57(4) 15_545 ?
F2 F2 1.57(4) 14_665 ?
F2 P1 1.72(3) 13_755 ?
C6 C6 0.58(6) 11_657 ?
C6 C7 1.709(11) . ?
C6 C8 1.91(9) . ?
C7 C6 1.709(11) 3_665 ?
C7 C6 1.709(11) 12_557 ?
C7 C6 1.709(11) 2_655 ?
C7 C6 1.709(11) 10_667 ?
C7 C6 1.709(11) 11_657 ?
C7 C8 1.93(3) 3_665 ?
C7 C8 1.93(3) 21_556 ?
C7 C8 1.93(3) 2_655 ?
C7 C8 1.93(3) . ?
C7 C8 1.93(3) 19_666 ?
C7 C8 1.93(3) 20_656 ?
C8 C8 1.22(13) 2_655 ?
C8 C8 1.22(13) 3_665 ?
C8 C6 1.91(9) 16_557 ?
C8 C7 1.93(3) 16_557 ?

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
C1 S1 C3 95.4(4) . . ?
C4 S2 C2 94.2(4) . . ?
C4 N1 C5 116.0(8) . . ?
C2 C1 S1 122.6(3) . 9 ?
C2 C1 S1 122.6(3) . . ?
S1 C1 S1 114.8(7) 9 . ?
C1 C2 S2 121.2(3) . . ?
C1 C2 S2 121.2(3) . 9 ?
S2 C2 S2 117.5(7) . 9 ?
C3 C3 S1 117.2(3) 9 . ?
C3 C3 I1 127.4(2) 9 . ?
S1 C3 I1 115.4(4) . . ?
N1 C4 C4 121.8(5) . 9 ?
N1 C4 S2 121.1(6) . . ?
C4 C4 S2 117.0(3) 9 . ?
N1 C5 C5 122.2(5) . 9 ?
N1 C5 H5 118.9 . . ?
C5 C5 H5 118.9 9 . ?
P1 P1 F2 78.0(18) 13_755 2_645 ?
P1 P1 F2 78.0(18) 13_755 . ?
F2 P1 F2 115.8(12) 2_645 . ?
P1 P1 F2 78.0(18) 13_755 3_765 ?
F2 P1 F2 115.8(12) 2_645 3_765 ?
F2 P1 F2 115.8(12) . 3_765 ?
P1 P1 F1 135.4(10) 13_755 3_765 ?
F2 P1 F1 119.4(14) 2_645 3_765 ?
F2 P1 F1 57.3(15) . 3_765 ?
F2 P1 F1 119.4(14) 3_765 3_765 ?
P1 P1 F1 135.4(10) 13_755 . ?
F2 P1 F1 57.3(15) 2_645 . ?
F2 P1 F1 119.4(14) . . ?
F2 P1 F1 119.4(14) 3_765 . ?
F1 P1 F1 74.9(15) 3_765 . ?
P1 P1 F1 135.4(10) 13_755 2_645 ?
F2 P1 F1 119.4(14) 2_645 2_645 ?
F2 P1 F1 119.4(14) . 2_645 ?
F2 P1 F1 57.3(15) 3_765 2_645 ?
F1 P1 F1 74.9(15) 3_765 2_645 ?
F1 P1 F1 74.9(15) . 2_645 ?
P1 P1 F2 56.5(12) 13_755 15_545 ?
F2 P1 F2 58.5(10) 2_645 15_545 ?
F2 P1 F2 58.5(10) . 15_545 ?
F2 P1 F2 134.5(18) 3_765 15_545 ?
F1 P1 F2 95.7(9) 3_765 15_545 ?
F1 P1 F2 95.7(9) . 15_545 ?
F1 P1 F2 168.1(19) 2_645 15_545 ?
P1 P1 F2 56.5(12) 13_755 13_755 ?
F2 P1 F2 58.5(10) 2_645 13_755 ?
F2 P1 F2 134.5(18) . 13_755 ?
F2 P1 F2 58.5(10) 3_765 13_755 ?
F1 P1 F2 168.1(19) 3_765 13_755 ?
F1 P1 F2 95.7(9) . 13_755 ?
F1 P1 F2 95.7(9) 2_645 13_755 ?
F2 P1 F2 92.5(17) 15_545 13_755 ?
P1 P1 F2 56.5(12) 13_755 14_665 ?
F2 P1 F2 134.5(18) 2_645 14_665 ?
F2 P1 F2 58.5(10) . 14_665 ?
F2 P1 F2 58.5(10) 3_765 14_665 ?
F1 P1 F2 95.7(9) 3_765 14_665 ?
F1 P1 F2 168.1(19) . 14_665 ?
F1 P1 F2 95.7(9) 2_645 14_665 ?
F2 P1 F2 92.5(17) 15_545 14_665 ?
F2 P1 F2 92.5(17) 13_755 14_665 ?
P1 P1 P1 180.0 13_755 16_556 ?
F2 P1 P1 102.0(18) 2_645 16_556 ?
F2 P1 P1 102.0(18) . 16_556 ?
F2 P1 P1 102.0(18) 3_765 16_556 ?
F1 P1 P1 44.6(10) 3_765 16_556 ?
F1 P1 P1 44.6(10) . 16_556 ?
F1 P1 P1 44.6(10) 2_645 16_556 ?
F2 P1 P1 123.5(12) 15_545 16_556 ?
F2 P1 P1 123.5(12) 13_755 16_556 ?
F2 P1 P1 123.5(12) 14_665 16_556 ?
F2 F1 F2 159(2) 2_645 17_646 ?
F2 F1 P1 146(2) 2_645 16_556 ?
F2 F1 P1 55.3(9) 17_646 16_556 ?
F2 F1 P1 55.3(9) 2_645 . ?
F2 F1 P1 146(2) 17_646 . ?
P1 F1 P1 90.8(19) 16_556 . ?
P1 F2 F1 67.3(14) . 3_765 ?
P1 F2 F2 68.8(6) . 15_545 ?
F1 F2 F2 109(2) 3_765 15_545 ?
P1 F2 F2 68.8(6) . 14_665 ?
F1 F2 F2 109(2) 3_765 14_665 ?
F2 F2 F2 104(3) 15_545 14_665 ?
P1 F2 P1 45.5(18) . 13_755 ?
F1 F2 P1 112.8(18) 3_765 13_755 ?
F2 F2 P1 52.6(11) 15_545 13_755 ?
F2 F2 P1 52.6(11) 14_665 13_755 ?
C6 C6 C7 80.2(10) 11_657 . ?
C6 C6 C8 125(8) 11_657 . ?
C7 C6 C8 64(2) . . ?
C6 C7 C6 19.7(19) 3_665 12_557 ?
C6 C7 C6 117.9(5) 3_665 2_655 ?
C6 C7 C6 111(2) 12_557 2_655 ?
C6 C7 C6 131(2) 3_665 10_667 ?
C6 C7 C6 117.9(5) 12_557 10_667 ?
C6 C7 C6 19.7(19) 2_655 10_667 ?
C6 C7 C6 111(2) 3_665 11_657 ?
C6 C7 C6 117.9(5) 12_557 11_657 ?
C6 C7 C6 131(2) 2_655 11_657 ?
C6 C7 C6 117.9(5) 10_667 11_657 ?
C6 C7 C6 117.9(5) 3_665 . ?
C6 C7 C6 131(2) 12_557 . ?
C6 C7 C6 117.9(5) 2_655 . ?
C6 C7 C6 111(2) 10_667 . ?
C6 C7 C6 19.7(19) 11_657 . ?
C6 C7 C8 63(3) 3_665 3_665 ?
C6 C7 C8 78(2) 12_557 3_665 ?
C6 C7 C8 82(7) 2_655 3_665 ?
C6 C7 C8 102(6) 10_667 3_665 ?
C6 C7 C8 114(6) 11_657 3_665 ?
C6 C7 C8 100(5) . 3_665 ?
C6 C7 C8 78(2) 3_665 21_556 ?
C6 C7 C8 63(3) 12_557 21_556 ?
C6 C7 C8 114(6) 2_655 21_556 ?
C6 C7 C8 100(5) 10_667 21_556 ?
C6 C7 C8 82(7) 11_657 21_556 ?
C6 C7 C8 102(6) . 21_556 ?
C8 C7 C8 141(5) 3_665 21_556 ?
C6 C7 C8 100(5) 3_665 2_655 ?
C6 C7 C8 114(5) 12_557 2_655 ?
C6 C7 C8 63(3) 2_655 2_655 ?
C6 C7 C8 78(2) 10_667 2_655 ?
C6 C7 C8 102(6) 11_657 2_655 ?
C6 C7 C8 82(7) . 2_655 ?
C8 C7 C8 37(4) 3_665 2_655 ?
C8 C7 C8 176(10) 21_556 2_655 ?
C6 C7 C8 82(7) 3_665 . ?
C6 C7 C8 102(6) 12_557 . ?
C6 C7 C8 100(5) 2_655 . ?
C6 C7 C8 114(5) 10_667 . ?
C6 C7 C8 78(2) 11_657 . ?
C6 C7 C8 63(3) . . ?
C8 C7 C8 37(4) 3_665 . ?
C8 C7 C8 145(10) 21_556 . ?
C8 C7 C8 37(4) 2_655 . ?
C6 C7 C8 102(6) 3_665 19_666 ?
C6 C7 C8 82(7) 12_557 19_666 ?
C6 C7 C8 78(2) 2_655 19_666 ?
C6 C7 C8 63(3) 10_667 19_666 ?
C6 C7 C8 100(5) 11_657 19_666 ?
C6 C7 C8 114(5) . 19_666 ?
C8 C7 C8 145(10) 3_665 19_666 ?
C8 C7 C8 37(4) 21_556 19_666 ?
C8 C7 C8 141(5) 2_655 19_666 ?
C8 C7 C8 176(10) . 19_666 ?
C6 C7 C8 114(5) 3_665 20_656 ?
C6 C7 C8 100(5) 12_557 20_656 ?
C6 C7 C8 102(6) 2_655 20_656 ?
C6 C7 C8 82(7) 10_667 20_656 ?
C6 C7 C8 63(3) 11_657 20_656 ?
C6 C7 C8 78(2) . 20_656 ?
C8 C7 C8 176(10) 3_665 20_656 ?
C8 C7 C8 37(4) 21_556 20_656 ?
C8 C7 C8 145(10) 2_655 20_656 ?
C8 C7 C8 141(5) . 20_656 ?
C8 C7 C8 37(4) 19_666 20_656 ?
C8 C8 C8 60.00(2) 2_655 3_665 ?
C8 C8 C6 97(10) 2_655 . ?
C8 C8 C6 124(3) 3_665 . ?
C8 C8 C6 97(10) 2_655 16_557 ?
C8 C8 C6 124(3) 3_665 16_557 ?
C6 C8 C6 107(7) . 16_557 ?
C8 C8 C7 71.5(18) 2_655 16_557 ?
C8 C8 C7 71.5(18) 3_665 16_557 ?
C6 C8 C7 154(10) . 16_557 ?
C6 C8 C7 52.9(15) 16_557 16_557 ?
C8 C8 C7 71.5(18) 2_655 . ?
C8 C8 C7 71.5(18) 3_665 . ?
C6 C8 C7 52.9(15) . . ?
C6 C8 C7 154(10) 16_557 . ?
C7 C8 C7 137(4) 16_557 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.160


data_eaaceto_sad
_database_code_depnum_ccdc_archive 'CCDC 906978'
#TrackingRef '906978_1d_revised.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (DIP)3(PF6)0.51(Acetone)1.97
_chemical_melting_point          ?
_chemical_formula_moiety         (C8H2N2I2S4)3(PF6)0.51(C3H6O)1.97
_chemical_formula_sum            'C29.91 H17.82 F3.06 I6 N6 O1.97 P0.51 S12'
_chemical_formula_weight         1712.93

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/mcm

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

_cell_length_a                   20.0989(9)
_cell_length_b                   20.0989(9)
_cell_length_c                   7.2043(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2520.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6448
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      23.96

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1595
_exptl_absorpt_coefficient_mu    4.258
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.3172
_exptl_absorpt_correction_T_max  0.8829
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51180
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         28.32
_reflns_number_total             1189
_reflns_number_gt                1183
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0298P)^2^+16.5047P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1189
_refine_ls_number_parameters     77
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.539
_refine_ls_restrained_S_all      1.525
_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
F2 F 0.9428(19) 1.0000 0.163(7) 0.09(2) Uani 0.25 2 d SPDU . .
F1 F 1.0000 0.9275(13) 0.088(8) 0.085(17) Uani 0.25 2 d SPDU . .
P1 P 1.0000 1.0000 0.018(7) 0.059(7) Uani 0.25 6 d SPDU . .
I1 I 0.64399(4) 0.88899(4) 0.2500 0.0315(2) Uani 1 2 d S . .
S1 S 0.49771(13) 0.91584(13) 0.2500 0.0355(6) Uani 1 2 d S . .
S2 S 0.33671(13) 0.91429(13) 0.2500 0.0328(5) Uani 1 2 d S . .
N1 N 0.2065(4) 0.9196(5) 0.2500 0.038(2) Uani 1 2 d S . .
C1 C 0.4925(6) 1.0000 0.2500 0.029(3) Uani 1 4 d S . .
C2 C 0.4245(7) 1.0000 0.2500 0.031(3) Uani 1 4 d S . .
C3 C 0.5990(5) 0.9622(5) 0.2500 0.0282(19) Uani 1 2 d S . .
C4 C 0.2826(5) 0.9596(5) 0.2500 0.031(2) Uani 1 2 d S . .
C5 C 0.1707(6) 0.9600(6) 0.2500 0.043(3) Uani 1 2 d S . .
H5 H 0.1173 0.9341 0.2500 0.20(12) Uiso 1 2 calc SR . .
O1 O 0.2973(6) 0.5946(12) 0.0000 0.40(5) Uani 0.33 2 d SPD . .
C6 C 0.3333 0.6667 0.0000 0.8(5) Uani 1 6 d SD . .
C7 C 0.2921(6) 0.5842(12) 0.0000 0.40(5) Uani 0.67 2 d SPD . .
H7A H 0.3177 0.5658 -0.0797 0.605 Uiso 0.33 1 calc PR . .
H7B H 0.2408 0.5658 -0.0443 0.605 Uiso 0.33 1 calc PR . .
H7C H 0.2903 0.5658 0.1240 0.605 Uiso 0.33 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F2 0.047(13) 0.05(2) 0.18(7) 0.000 -0.01(2) 0.027(10)
F1 0.10(3) 0.052(17) 0.12(4) 0.00(2) 0.000 0.051(15)
P1 0.036(4) 0.036(4) 0.11(2) 0.000 0.000 0.018(2)
I1 0.0306(3) 0.0312(4) 0.0395(4) 0.000 0.000 0.0204(3)
S1 0.0197(10) 0.0233(11) 0.0628(16) 0.000 0.000 0.0102(9)
S2 0.0243(11) 0.0237(11) 0.0521(14) 0.000 0.000 0.0133(9)
N1 0.019(4) 0.027(4) 0.062(6) 0.000 0.000 0.008(3)
C1 0.022(4) 0.024(6) 0.041(7) 0.000 0.000 0.012(3)
C2 0.031(5) 0.033(7) 0.029(6) 0.000 0.000 0.016(3)
C3 0.029(4) 0.024(4) 0.036(5) 0.000 0.000 0.017(4)
C4 0.020(4) 0.027(5) 0.040(5) 0.000 0.000 0.007(4)
C5 0.023(5) 0.028(5) 0.082(9) 0.000 0.000 0.014(4)
O1 0.28(3) 0.27(6) 0.65(15) 0.000 -0.13(7) 0.13(3)
C6 0.41(15) 0.41(15) 1.6(15) 0.000 0.000 0.21(8)
C7 0.28(3) 0.27(6) 0.65(15) 0.000 -0.13(7) 0.13(3)

_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
F2 F1 0.62(8) 3_675 ?
F2 F2 1.26(10) 16_556 ?
F2 P1 1.55(2) . ?
F2 P1 1.74(7) 13_775 ?
F1 F2 0.62(8) 2_765 ?
F1 P1 1.54(2) . ?
F1 P1 1.65(4) 13_775 ?
P1 P1 0.26(11) 13_775 ?
P1 F1 1.54(2) 2_765 ?
P1 F1 1.54(2) 3_675 ?
P1 F2 1.55(2) 3_675 ?
P1 F2 1.55(2) 2_765 ?
P1 F1 1.65(4) 15_655 ?
P1 F1 1.65(4) 14_565 ?
P1 F1 1.65(4) 13_775 ?
P1 F2 1.74(7) 15_655 ?
P1 F2 1.74(7) 13_775 ?
I1 C3 2.077(8) . ?
S1 C1 1.746(7) . ?
S1 C3 1.765(9) . ?
S2 C4 1.733(10) . ?
S2 C2 1.744(7) . ?
N1 C4 1.325(12) . ?
N1 C5 1.328(12) . ?
C1 C2 1.366(18) . ?
C1 S1 1.746(7) 8_675 ?
C2 S2 1.744(7) 8_675 ?
C3 C3 1.317(18) 8_675 ?
C4 C4 1.408(18) 8_675 ?
C5 C5 1.39(2) 8_675 ?
C5 H5 0.9300 . ?
O1 C6 1.25(2) . ?
C6 O1 1.25(2) 3_565 ?
C6 O1 1.25(2) 2_665 ?
C6 C7 1.43(2) 3_565 ?
C6 C7 1.43(2) 2_665 ?
C6 C7 1.43(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
F1 F2 F2 150(3) 3_675 16_556 ?
F1 F2 P1 78(3) 3_675 . ?
F2 F2 P1 132(2) 16_556 . ?
F1 F2 P1 71(4) 3_675 13_775 ?
F2 F2 P1 139(2) 16_556 13_775 ?
P1 F2 P1 6(2) . 13_775 ?
F2 F1 P1 79(3) 2_765 . ?
F2 F1 P1 88(4) 2_765 13_775 ?
P1 F1 P1 8(3) . 13_775 ?
P1 P1 F1 109(3) 13_775 2_765 ?
P1 P1 F1 109(3) 13_775 . ?
F1 P1 F1 110(3) 2_765 . ?
P1 P1 F1 109(3) 13_775 3_675 ?
F1 P1 F1 110(3) 2_765 3_675 ?
F1 P1 F1 110(3) . 3_675 ?
P1 P1 F2 132(2) 13_775 3_675 ?
F1 P1 F2 23(3) 2_765 3_675 ?
F1 P1 F2 97(3) . 3_675 ?
F1 P1 F2 97(3) 3_675 3_675 ?
P1 P1 F2 132(2) 13_775 . ?
F1 P1 F2 97(3) 2_765 . ?
F1 P1 F2 97(3) . . ?
F1 P1 F2 23(3) 3_675 . ?
F2 P1 F2 80(3) 3_675 . ?
P1 P1 F2 132(2) 13_775 2_765 ?
F1 P1 F2 97(3) 2_765 2_765 ?
F1 P1 F2 23(3) . 2_765 ?
F1 P1 F2 97(3) 3_675 2_765 ?
F2 P1 F2 80(3) 3_675 2_765 ?
F2 P1 F2 80(3) . 2_765 ?
P1 P1 F1 62(2) 13_775 15_655 ?
F1 P1 F1 75(2) 2_765 15_655 ?
F1 P1 F1 75(2) . 15_655 ?
F1 P1 F1 172(3) 3_675 15_655 ?
F2 P1 F1 89.1(18) 3_675 15_655 ?
F2 P1 F1 165(4) . 15_655 ?
F2 P1 F1 89.1(18) 2_765 15_655 ?
P1 P1 F1 62(3) 13_775 14_565 ?
F1 P1 F1 172(3) 2_765 14_565 ?
F1 P1 F1 75(2) . 14_565 ?
F1 P1 F1 75(2) 3_675 14_565 ?
F2 P1 F1 165(4) 3_675 14_565 ?
F2 P1 F1 89.1(18) . 14_565 ?
F2 P1 F1 89.1(18) 2_765 14_565 ?
F1 P1 F1 100(3) 15_655 14_565 ?
P1 P1 F1 62(2) 13_775 13_775 ?
F1 P1 F1 75(2) 2_765 13_775 ?
F1 P1 F1 172(3) . 13_775 ?
F1 P1 F1 75(2) 3_675 13_775 ?
F2 P1 F1 89.1(18) 3_675 13_775 ?
F2 P1 F1 89.1(18) . 13_775 ?
F2 P1 F1 165(4) 2_765 13_775 ?
F1 P1 F1 100(3) 15_655 13_775 ?
F1 P1 F1 100(3) 14_565 13_775 ?
P1 P1 F2 41(2) 13_775 15_655 ?
F1 P1 F2 151(5) 2_765 15_655 ?
F1 P1 F2 86(2) . 15_655 ?
F1 P1 F2 86(2) 3_675 15_655 ?
F2 P1 F2 174(2) 3_675 15_655 ?
F2 P1 F2 105(3) . 15_655 ?
F2 P1 F2 105(3) 2_765 15_655 ?
F1 P1 F2 87(3) 15_655 15_655 ?
F1 P1 F2 21(3) 14_565 15_655 ?
F1 P1 F2 87(3) 13_775 15_655 ?
P1 P1 F2 41(2) 13_775 13_775 ?
F1 P1 F2 86(2) 2_765 13_775 ?
F1 P1 F2 86(2) . 13_775 ?
F1 P1 F2 151(5) 3_675 13_775 ?
F2 P1 F2 105(3) 3_675 13_775 ?
F2 P1 F2 174(2) . 13_775 ?
F2 P1 F2 105(3) 2_765 13_775 ?
F1 P1 F2 21(3) 15_655 13_775 ?
F1 P1 F2 87(3) 14_565 13_775 ?
F1 P1 F2 87(3) 13_775 13_775 ?
F2 P1 F2 70(4) 15_655 13_775 ?
C1 S1 C3 95.8(5) . . ?
C4 S2 C2 94.2(5) . . ?
C4 N1 C5 116.3(9) . . ?
C2 C1 S1 123.0(4) . 8_675 ?
C2 C1 S1 123.0(4) . . ?
S1 C1 S1 114.1(7) 8_675 . ?
C1 C2 S2 121.2(4) . . ?
C1 C2 S2 121.2(4) . 8_675 ?
S2 C2 S2 117.6(8) . 8_675 ?
C3 C3 S1 117.2(3) 8_675 . ?
C3 C3 I1 127.8(3) 8_675 . ?
S1 C3 I1 115.0(5) . . ?
N1 C4 C4 121.7(6) . 8_675 ?
N1 C4 S2 121.3(7) . . ?
C4 C4 S2 117.1(3) 8_675 . ?
N1 C5 C5 122.0(6) . 8_675 ?
N1 C5 H5 119.0 . . ?
C5 C5 H5 119.0 8_675 . ?
O1 C6 O1 120.000(5) 3_565 2_665 ?
O1 C6 O1 120.000(1) 3_565 . ?
O1 C6 O1 120.000(1) 2_665 . ?
O1 C6 C7 0.0(5) 3_565 3_565 ?
O1 C6 C7 120.000(2) 2_665 3_565 ?
O1 C6 C7 120.000(2) . 3_565 ?
O1 C6 C7 120.000(3) 3_565 2_665 ?
O1 C6 C7 0.0(11) 2_665 2_665 ?
O1 C6 C7 120.000(1) . 2_665 ?
C7 C6 C7 120.000(4) 3_565 2_665 ?
O1 C6 C7 120.000(2) 3_565 . ?
O1 C6 C7 120.000(1) 2_665 . ?
O1 C6 C7 0.000(2) . . ?
C7 C6 C7 120.000(1) 3_565 . ?
C7 C6 C7 120.000(1) 2_665 . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.876
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.168


data_m1361
_database_code_depnum_ccdc_archive 'CCDC 906979'
#TrackingRef '906979_1e_revised.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (DIP)3(PF6)0.62(AcOEt)0.49
_chemical_melting_point          ?
_chemical_formula_moiety         (C8H2N2I2S4)3(PF6)0.62(C4H8O2)0.49
_chemical_formula_sum            'C25.96 H9.92 F3.72 I6 N6 O0.98 P0.62 S12'
_chemical_formula_weight         1657.63

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)/mcm

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

_cell_length_a                   20.0593(13)
_cell_length_b                   20.0593(13)
_cell_length_c                   7.1695(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2498.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.23

_exptl_crystal_description       rot
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1530
_exptl_absorpt_coefficient_mu    4.291
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50752
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         28.34
_reflns_number_total             1181
_reflns_number_gt                1138
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The solvent molecules and some part of the PF6 anions coexsist in the same
site around the special position with extremely complex disorder and no
suitable model was found. Two carbon atoms are placed on the strong peaks
of the electron density as the representative of the disordered molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+7.2281P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1181
_refine_ls_number_parameters     82
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.469
_refine_ls_restrained_S_all      1.427
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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
I1 I 1.11088(3) 0.35586(3) 0.2500 0.0334(2) Uani 1 2 d SU . .
S1 S 1.08447(12) 0.50269(11) 0.2500 0.0368(5) Uani 1 2 d SU . .
S2 S 0.91419(11) 0.57779(11) 0.2500 0.0337(4) Uani 1 2 d SU . .
N1 N 0.9193(4) 0.7134(4) 0.2500 0.0381(16) Uani 1 2 d SU . .
C1 C 1.0000 0.5077(6) 0.2500 0.031(2) Uani 1 4 d SU . .
C2 C 1.0000 0.5752(6) 0.2500 0.030(2) Uani 1 4 d SU . .
C3 C 1.0379(5) 0.4012(4) 0.2500 0.0301(15) Uani 1 2 d SU . .
C4 C 0.9596(4) 0.6775(4) 0.2500 0.0295(16) Uani 1 2 d SU . .
C5 C 0.9606(5) 0.7909(5) 0.2500 0.046(2) Uani 1 2 d SU . .
H5 H 0.9346 0.8185 0.2500 0.056 Uiso 1 2 calc SR . .
P1 P 1.0000 1.0000 0.057(3) 0.052(5) Uani 0.25 6 d SPDU . .
F1 F 0.9252(8) 0.9252(8) 0.056(5) 0.078(8) Uani 0.25 2 d SPDU . .
F2 F 0.9347(13) 0.9347(13) 0.2500 0.102(8) Uani 0.50 4 d SPU . .
C6 C 0.714(6) 0.408(6) 0.223(7) 0.09(3) Uani 0.08 1 d PDU . .
C7 C 0.728(2) 0.4412(5) 0.023(4) 0.088(5) Uani 1 1 d DU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0350(3) 0.0343(3) 0.0375(3) 0.000 0.000 0.0224(2)
S1 0.0277(10) 0.0249(9) 0.0581(13) 0.000 0.000 0.0133(8)
S2 0.0256(9) 0.0248(9) 0.0491(11) 0.000 0.000 0.0113(7)
N1 0.032(3) 0.035(4) 0.055(4) 0.000 0.000 0.022(3)
C1 0.025(5) 0.027(4) 0.040(5) 0.000 0.000 0.012(2)
C2 0.032(5) 0.030(4) 0.028(5) 0.000 0.000 0.016(3)
C3 0.031(4) 0.028(4) 0.034(4) 0.000 0.000 0.018(3)
C4 0.027(4) 0.029(4) 0.035(4) 0.000 0.000 0.016(3)
C5 0.038(5) 0.034(4) 0.073(6) 0.000 0.000 0.023(4)
P1 0.036(4) 0.036(4) 0.084(12) 0.000 0.000 0.0178(18)
F1 0.070(9) 0.070(9) 0.090(14) 0.005(8) 0.005(8) 0.032(9)
F2 0.079(8) 0.079(8) 0.153(14) 0.000 0.000 0.043(9)
C6 0.09(3) 0.09(3) 0.08(4) -0.003(19) 0.002(19) 0.04(2)
C7 0.092(8) 0.066(4) 0.081(13) -0.035(8) -0.032(8) 0.020(8)

_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
I1 C3 2.075(7) . ?
S1 C1 1.746(6) . ?
S1 C3 1.765(8) . ?
S2 C4 1.734(8) . ?
S2 C2 1.747(6) . ?
N1 C4 1.322(10) . ?
N1 C5 1.347(12) . ?
C1 C2 1.356(15) . ?
C1 S1 1.746(6) 9_765 ?
C2 S2 1.747(6) 9_765 ?
C3 C3 1.316(16) 9_765 ?
C4 C4 1.405(15) 9_765 ?
C5 C5 1.371(19) 9_765 ?
C5 H5 0.9300 . ?
P1 P1 0.82(4) 13_775 ?
P1 F1 1.500(17) . ?
P1 F1 1.500(16) 3_675 ?
P1 F1 1.500(17) 2_765 ?
P1 F1 1.71(2) 15_655 ?
P1 F1 1.71(2) 14_565 ?
P1 F1 1.71(2) 13_775 ?
P1 F2 1.90(2) 3_675 ?
P1 F2 1.90(2) 2_765 ?
P1 F2 1.90(2) . ?
F1 F2 1.40(3) . ?
F1 P1 1.71(2) 13_775 ?
F1 F1 1.70(3) 15_655 ?
F1 F1 1.70(3) 14_565 ?
F2 F1 1.40(3) 16_556 ?
F2 P1 1.90(2) 16_556 ?
C6 C6 0.39(11) 16_556 ?
C6 C7 1.54(2) . ?
C6 C7 1.88(5) 11_655 ?
C6 C7 1.91(9) 16_556 ?
C7 C7 0.43(5) 11_655 ?
C7 C6 1.88(5) 11_655 ?
C7 C6 1.91(9) 16_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
C1 S1 C3 95.5(4) . . ?
C4 S2 C2 94.4(4) . . ?
C4 N1 C5 116.0(7) . . ?
C2 C1 S1 122.8(3) . 9_765 ?
C2 C1 S1 122.8(3) . . ?
S1 C1 S1 114.3(6) 9_765 . ?
C1 C2 S2 121.5(3) . 9_765 ?
C1 C2 S2 121.5(3) . . ?
S2 C2 S2 117.1(6) 9_765 . ?
C3 C3 S1 117.3(3) 9_765 . ?
C3 C3 I1 127.7(2) 9_765 . ?
S1 C3 I1 115.0(4) . . ?
N1 C4 C4 121.9(5) . 9_765 ?
N1 C4 S2 121.1(6) . . ?
C4 C4 S2 117.0(2) 9_765 . ?
N1 C5 C5 122.1(5) . 9_765 ?
N1 C5 H5 119.0 . . ?
C5 C5 H5 119.0 9_765 . ?
P1 P1 F1 89.6(15) 13_775 . ?
P1 P1 F1 89.6(15) 13_775 3_675 ?
F1 P1 F1 120.00(6) . 3_675 ?
P1 P1 F1 89.6(15) 13_775 2_765 ?
F1 P1 F1 120.00(4) . 2_765 ?
F1 P1 F1 120.00(7) 3_675 2_765 ?
P1 P1 F1 61.5(11) 13_775 15_655 ?
F1 P1 F1 63.7(10) . 15_655 ?
F1 P1 F1 151.1(14) 3_675 15_655 ?
F1 P1 F1 63.7(10) 2_765 15_655 ?
P1 P1 F1 61.5(11) 13_775 14_565 ?
F1 P1 F1 63.7(10) . 14_565 ?
F1 P1 F1 63.7(10) 3_675 14_565 ?
F1 P1 F1 151.1(14) 2_765 14_565 ?
F1 P1 F1 99.1(14) 15_655 14_565 ?
P1 P1 F1 61.5(11) 13_775 13_775 ?
F1 P1 F1 151.1(14) . 13_775 ?
F1 P1 F1 63.7(10) 3_675 13_775 ?
F1 P1 F1 63.7(10) 2_765 13_775 ?
F1 P1 F1 99.1(14) 15_655 13_775 ?
F1 P1 F1 99.1(14) 14_565 13_775 ?
P1 P1 F2 136.5(7) 13_775 3_675 ?
F1 P1 F2 110.4(13) . 3_675 ?
F1 P1 F2 46.9(14) 3_675 3_675 ?
F1 P1 F2 110.4(13) 2_765 3_675 ?
F1 P1 F2 162.0(15) 15_655 3_675 ?
F1 P1 F2 92.5(9) 14_565 3_675 ?
F1 P1 F2 92.5(9) 13_775 3_675 ?
P1 P1 F2 136.5(7) 13_775 2_765 ?
F1 P1 F2 110.4(13) . 2_765 ?
F1 P1 F2 110.4(13) 3_675 2_765 ?
F1 P1 F2 46.9(14) 2_765 2_765 ?
F1 P1 F2 92.5(9) 15_655 2_765 ?
F1 P1 F2 162.0(15) 14_565 2_765 ?
F1 P1 F2 92.5(9) 13_775 2_765 ?
F2 P1 F2 73.2(11) 3_675 2_765 ?
P1 P1 F2 136.5(7) 13_775 . ?
F1 P1 F2 46.9(14) . . ?
F1 P1 F2 110.4(13) 3_675 . ?
F1 P1 F2 110.4(13) 2_765 . ?
F1 P1 F2 92.5(9) 15_655 . ?
F1 P1 F2 92.5(9) 14_565 . ?
F1 P1 F2 162.0(15) 13_775 . ?
F2 P1 F2 73.2(11) 3_675 . ?
F2 P1 F2 73.2(11) 2_765 . ?
F2 F1 P1 81.8(19) . . ?
F2 F1 P1 110.7(17) . 13_775 ?
P1 F1 P1 28.9(14) . 13_775 ?
F2 F1 F1 114(2) . 15_655 ?
P1 F1 F1 64.1(4) . 15_655 ?
P1 F1 F1 52.2(8) 13_775 15_655 ?
F2 F1 F1 114(2) . 14_565 ?
P1 F1 F1 64.1(4) . 14_565 ?
P1 F1 F1 52.2(8) 13_775 14_565 ?
F1 F1 F1 100(2) 15_655 14_565 ?
F1 F2 F1 164(3) . 16_556 ?
F1 F2 P1 144.3(19) . 16_556 ?
F1 F2 P1 51.3(10) 16_556 16_556 ?
F1 F2 P1 51.3(10) . . ?
F1 F2 P1 144.3(19) 16_556 . ?
P1 F2 P1 93.0(14) 16_556 . ?
C6 C6 C7 158(4) 16_556 . ?
C6 C6 C7 159(4) 16_556 11_655 ?
C7 C6 C7 9(2) . 11_655 ?
C6 C6 C7 18(3) 16_556 16_556 ?
C7 C6 C7 140(7) . 16_556 ?
C7 C6 C7 143(6) 11_655 16_556 ?
C7 C7 C6 137(10) 11_655 . ?
C7 C7 C6 34(9) 11_655 11_655 ?
C6 C7 C6 139(8) . 11_655 ?
C7 C7 C6 138(10) 11_655 16_556 ?
C6 C7 C6 4.4(17) . 16_556 ?
C6 C7 C6 144(6) 11_655 16_556 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.178