# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Patrick Batail'
_publ_contact_author_address     
;
Laboratoire Chimie Inorganique, Materiaux et Interfaces
Universite d'Angers
Batiment K
2, Boulevard Lavoisier
Angers
49045
FRANCE
;

_publ_contact_author_email       PATRICK.BATAIL@UNIV-ANGERS.FR

_publ_section_title              
;
Balancing Framework Densification with Charged,
Halogen-Bonded-?-Conjugated Linkages: [PPh4]2{[E-TTF-I2][Re6Se8(CN)6]}
versus [PPh4]2[EDT-TTF-I]2{[EDT-TTF-I][Re6Se8(CN)6]}
;
loop_
_publ_author_name
'P. Batail'
'Rodolphe Clerac'
'Abdelkrim El-Ghayoury'
'Etienne Harte'
'Cecile Meziere'
;
A.Ranganathan
;

# Attachment 'TTFI2_Re6CN6_revisedcif.cif'

data_sad_3
_database_code_depnum_ccdc_archive 'CCDC 292268'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
diiodotetrathiafulvalene-hexanuclear-rhenium-seleno-cyanide
tetraphenylphosphonium complex
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H21 I N3 P Re3 S2 Se4'
_chemical_formula_weight         1519.93

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'
I I -0.4742 1.8119 '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'
Re Re -1.0185 7.2310 '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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.618(5)
_cell_length_b                   12.87(3)
_cell_length_c                   13.317(8)
_cell_angle_alpha                92.24(9)
_cell_angle_beta                 106.25(3)
_cell_angle_gamma                90.97(10)
_cell_volume                     2074(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1366
_exptl_absorpt_coefficient_mu    13.151
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.3530
_exptl_absorpt_correction_T_max  0.5593
_exptl_absorpt_process_details   'SADABS (Sheldrick, Bruker, 2000)'

_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  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17895
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.2414
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         29.99
_reflns_number_total             10466
_reflns_number_gt                4030
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'Direct Methods SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.1892P)^2^+0.0000P] 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         10466
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2516
_refine_ls_R_factor_gt           0.1025
_refine_ls_wR_factor_ref         0.3525
_refine_ls_wR_factor_gt          0.2486
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_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
Re1 Re 0.92251(7) -0.00368(9) 0.85901(7) 0.0378(3) Uani 1 1 d . . .
Re2 Re 0.89649(7) 0.08906(9) 1.02993(8) 0.0385(3) Uani 1 1 d . . .
Re3 Re 1.08352(7) 0.11509(9) 0.98015(8) 0.0383(3) Uani 1 1 d . . .
Se4 Se 1.1052(2) 0.0228(3) 0.8175(2) 0.0450(7) Uani 1 1 d . . .
Se5 Se 0.9074(2) 0.1921(2) 0.8742(2) 0.0460(7) Uani 1 1 d . . .
Se6 Se 0.74684(19) -0.0279(2) 0.9126(2) 0.0434(7) Uani 1 1 d . . .
Se7 Se 0.9446(2) -0.1994(2) 0.8555(2) 0.0482(7) Uani 1 1 d . . .
I1 I 0.68735(14) -0.03846(17) 0.39705(14) 0.0527(6) Uani 1 1 d . . .
P1 P 0.6886(6) 0.3395(7) 0.4810(6) 0.051(2) Uani 1 1 d . . .
S1 S 0.5636(6) 0.0437(7) 0.1659(5) 0.056(2) Uani 1 1 d . . .
S2 S 0.5663(7) -0.1516(7) 0.0480(6) 0.062(2) Uani 1 1 d . . .
N1 N 1.236(2) 0.309(2) 0.945(3) 0.076(9) Uani 1 1 d . . .
N2 N 0.781(2) -0.022(2) 0.6145(18) 0.066(8) Uani 1 1 d . . .
N3 N 0.713(3) 0.237(3) 1.082(2) 0.084(9) Uiso 1 1 d . . .
C1 C 0.5270(19) -0.027(2) 0.0449(19) 0.047(8) Uani 1 1 d . . .
C2 C 0.622(2) -0.147(2) 0.178(2) 0.050(8) Uani 1 1 d . . .
C3 C 0.6245(18) -0.058(2) 0.2370(19) 0.035(6) Uiso 1 1 d . . .
C4 C 1.175(2) 0.243(2) 0.952(3) 0.059(9) Uani 1 1 d . . .
C5 C 0.836(3) -0.015(2) 0.705(2) 0.051(8) Uani 1 1 d . . .
C6 C 0.781(2) 0.187(3) 1.056(3) 0.099(15) Uani 1 1 d . . .
C7 C 0.662(2) 0.314(2) 0.600(2) 0.052(7) Uiso 1 1 d . . .
C8 C 0.657(3) 0.396(4) 0.673(3) 0.095(12) Uiso 1 1 d . . .
C9 C 0.637(3) 0.378(3) 0.763(3) 0.095(12) Uiso 1 1 d . . .
C10 C 0.626(3) 0.286(3) 0.789(3) 0.079(10) Uiso 1 1 d . . .
C11 C 0.628(3) 0.199(3) 0.723(3) 0.074(10) Uiso 1 1 d . . .
C12 C 0.645(2) 0.216(2) 0.628(2) 0.055(8) Uiso 1 1 d . . .
C13 C 0.802(2) 0.263(2) 0.471(2) 0.057(8) Uiso 1 1 d . . .
C14 C 0.871(3) 0.224(3) 0.559(3) 0.069(9) Uiso 1 1 d . . .
C15 C 0.960(3) 0.161(3) 0.546(3) 0.063(8) Uiso 1 1 d . . .
C16 C 0.979(3) 0.147(3) 0.445(3) 0.068(9) Uiso 1 1 d . . .
C17 C 0.913(3) 0.188(3) 0.361(3) 0.091(12) Uiso 1 1 d . . .
C18 C 0.822(3) 0.240(3) 0.372(3) 0.062(8) Uiso 1 1 d . . .
C19 C 0.725(2) 0.472(2) 0.479(2) 0.055(8) Uiso 1 1 d . . .
C20 C 0.655(3) 0.544(3) 0.442(3) 0.074(10) Uiso 1 1 d . . .
C21 C 0.678(4) 0.654(4) 0.440(3) 0.106(14) Uiso 1 1 d . . .
C22 C 0.783(4) 0.679(4) 0.489(4) 0.127(17) Uiso 1 1 d . . .
C23 C 0.861(6) 0.630(5) 0.542(5) 0.17(2) Uiso 1 1 d . . .
C24 C 0.813(5) 0.507(5) 0.527(5) 0.17(2) Uiso 1 1 d . . .
C25 C 0.567(2) 0.308(2) 0.374(2) 0.055(8) Uiso 1 1 d . . .
C26 C 0.564(3) 0.344(3) 0.276(3) 0.071(9) Uiso 1 1 d . . .
C27 C 0.482(3) 0.249(3) 0.385(3) 0.075(10) Uiso 1 1 d . . .
C28 C 0.392(3) 0.239(3) 0.307(3) 0.075(10) Uiso 1 1 d . . .
C29 C 0.380(3) 0.281(3) 0.213(3) 0.090(12) Uiso 1 1 d . . .
C30 C 0.459(3) 0.332(3) 0.201(3) 0.097(13) Uiso 1 1 d . . .
H2 H 0.6514 -0.2069 0.2111 0.060 Uiso 1 1 calc R . .
H8 H 0.6678 0.4647 0.6563 0.114 Uiso 1 1 calc R . .
H9 H 0.6313 0.4331 0.8077 0.114 Uiso 1 1 calc R . .
H10 H 0.6155 0.2754 0.8539 0.095 Uiso 1 1 calc R . .
H11 H 0.6191 0.1318 0.7430 0.088 Uiso 1 1 calc R . .
H12 H 0.6447 0.1601 0.5819 0.066 Uiso 1 1 calc R . .
H14 H 0.8612 0.2371 0.6246 0.083 Uiso 1 1 calc R . .
H15 H 1.0063 0.1304 0.6033 0.076 Uiso 1 1 calc R . .
H16 H 1.0374 0.1071 0.4384 0.082 Uiso 1 1 calc R . .
H17 H 0.9279 0.1821 0.2968 0.110 Uiso 1 1 calc R . .
H18 H 0.7709 0.2616 0.3119 0.075 Uiso 1 1 calc R . .
H20 H 0.5824 0.5213 0.4122 0.089 Uiso 1 1 calc R . .
H21 H 0.6260 0.7022 0.4093 0.127 Uiso 1 1 calc R . .
H22 H 0.8019 0.7476 0.4811 0.153 Uiso 1 1 calc R . .
H23 H 0.9301 0.6556 0.5818 0.204 Uiso 1 1 calc R . .
H24 H 0.8624 0.4589 0.5612 0.199 Uiso 1 1 calc R . .
H26 H 0.6256 0.3734 0.2605 0.085 Uiso 1 1 calc R . .
H27 H 0.4870 0.2162 0.4474 0.090 Uiso 1 1 calc R . .
H28 H 0.3329 0.2008 0.3163 0.091 Uiso 1 1 calc R . .
H29 H 0.3151 0.2719 0.1588 0.108 Uiso 1 1 calc R . .
H30 H 0.4494 0.3658 0.1384 0.117 Uiso 1 1 calc R . .

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
Re1 0.0298(5) 0.0597(8) 0.0222(5) 0.0021(5) 0.0040(4) 0.0031(5)
Re2 0.0307(5) 0.0570(8) 0.0271(6) -0.0009(5) 0.0070(4) 0.0045(5)
Re3 0.0292(5) 0.0550(8) 0.0293(6) 0.0025(5) 0.0058(4) 0.0005(5)
Se4 0.0359(13) 0.072(2) 0.0280(14) 0.0009(13) 0.0112(10) 0.0020(13)
Se5 0.0402(14) 0.058(2) 0.0377(15) 0.0068(14) 0.0070(11) 0.0080(13)
Se6 0.0300(12) 0.065(2) 0.0322(14) 0.0010(13) 0.0043(10) -0.0003(12)
Se7 0.0411(14) 0.059(2) 0.0411(16) -0.0057(14) 0.0076(11) 0.0021(14)
I1 0.0513(10) 0.0700(15) 0.0306(10) 0.0038(9) 0.0012(7) 0.0008(9)
P1 0.050(4) 0.059(6) 0.045(4) 0.007(4) 0.015(3) 0.004(4)
S1 0.057(4) 0.079(6) 0.030(4) 0.004(4) 0.010(3) 0.005(4)
S2 0.070(5) 0.076(6) 0.036(4) -0.001(4) 0.008(3) 0.014(4)
N1 0.046(14) 0.034(16) 0.15(3) 0.015(17) 0.031(16) 0.014(12)
N2 0.076(17) 0.10(2) 0.029(14) 0.005(14) 0.024(12) 0.003(15)
C1 0.030(13) 0.08(2) 0.032(14) 0.000(14) 0.011(10) -0.018(14)
C2 0.076(19) 0.044(19) 0.036(15) 0.016(13) 0.025(13) -0.008(15)
C4 0.033(14) 0.06(2) 0.09(2) 0.039(18) 0.016(14) 0.002(14)
C5 0.09(2) 0.05(2) 0.021(14) -0.006(12) 0.037(14) -0.009(16)
C6 0.020(14) 0.15(4) 0.11(3) -0.08(3) -0.009(15) 0.014(18)

_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 1.71(3) . ?
S1 C1 1.76(3) . ?
I1 C3 2.06(2) . ?
S2 C2 1.68(3) . ?
S2 C1 1.69(3) . ?
C1 C1 1.41(5) 2_655 ?
C3 C2 1.36(4) . ?
P1 C7 1.75(3) . ?
P1 C19 1.77(3) . ?
P1 C13 1.78(3) . ?
P1 C25 1.81(3) . ?
C8 C9 1.32(5) . ?
C8 C7 1.42(5) . ?
N2 C5 1.21(3) . ?
C12 C7 1.35(4) . ?
C12 C11 1.36(4) . ?
C11 C10 1.40(5) . ?
C13 C14 1.37(4) . ?
C13 C18 1.43(4) . ?
C9 C10 1.26(5) . ?
C19 C24 1.19(6) . ?
C19 C20 1.29(4) . ?
C14 C15 1.44(4) . ?
C5 Re1 2.03(3) . ?
C15 C16 1.43(4) . ?
C17 C16 1.33(5) . ?
C17 C18 1.38(5) . ?
N1 C4 1.16(3) . ?
C4 Re3 2.10(3) . ?
N3 C6 1.19(4) . ?
C25 C27 1.36(4) . ?
C25 C26 1.39(4) . ?
C6 Re2 2.04(3) . ?
C20 C21 1.45(5) . ?
C21 C22 1.32(5) . ?
C26 C30 1.42(5) . ?
C27 C28 1.31(4) . ?
C29 C30 1.24(4) . ?
C29 C28 1.36(5) . ?
C22 C23 1.24(7) . ?
C23 C24 1.66(8) . ?
Re1 Se6 2.530(3) . ?
Re1 Se5 2.534(7) . ?
Re1 Se4 2.537(3) . ?
Re1 Se7 2.539(7) . ?
Re1 Re2 2.633(3) . ?
Re1 Re2 2.633(3) 2_757 ?
Re1 Re3 2.633(4) . ?
Re1 Re3 2.641(3) 2_757 ?
Re2 Se6 2.518(4) . ?
Re2 Se7 2.527(4) 2_757 ?
Re2 Se5 2.539(4) . ?
Re2 Se4 2.540(4) 2_757 ?
Re2 Re1 2.633(3) 2_757 ?
Re2 Re3 2.6433(17) . ?
Re2 Re3 2.646(6) 2_757 ?
Re3 Se4 2.513(4) . ?
Re3 Se5 2.518(3) . ?
Re3 Se7 2.520(4) 2_757 ?
Re3 Se6 2.525(4) 2_757 ?
Re3 Re1 2.641(3) 2_757 ?
Re3 Re2 2.646(6) 2_757 ?
Se4 Re2 2.540(4) 2_757 ?
Se6 Re3 2.525(4) 2_757 ?
Se7 Re3 2.520(4) 2_757 ?
Se7 Re2 2.527(4) 2_757 ?

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 C1 95.3(14) . . ?
C2 S2 C1 94.2(14) . . ?
C1 C1 S2 127(3) 2_655 . ?
C1 C1 S1 118(3) 2_655 . ?
S2 C1 S1 115.7(14) . . ?
C2 C3 S1 113.6(19) . . ?
C2 C3 I1 126.4(19) . . ?
S1 C3 I1 119.9(15) . . ?
C3 C2 S2 121(2) . . ?
C7 P1 C19 110.1(15) . . ?
C7 P1 C13 107.5(14) . . ?
C19 P1 C13 109.1(14) . . ?
C7 P1 C25 110.1(14) . . ?
C19 P1 C25 108.8(14) . . ?
C13 P1 C25 111.3(15) . . ?
C9 C8 C7 121(4) . . ?
C7 C12 C11 121(3) . . ?
C12 C11 C10 118(3) . . ?
C14 C13 C18 119(3) . . ?
C14 C13 P1 120(3) . . ?
C18 C13 P1 121(2) . . ?
C12 C7 C8 117(3) . . ?
C12 C7 P1 123(3) . . ?
C8 C7 P1 121(3) . . ?
C10 C9 C8 121(5) . . ?
C24 C19 C20 113(5) . . ?
C24 C19 P1 122(4) . . ?
C20 C19 P1 124(3) . . ?
C13 C14 C15 118(3) . . ?
N2 C5 Re1 178(2) . . ?
C16 C15 C14 120(3) . . ?
C16 C17 C18 118(4) . . ?
N1 C4 Re3 172(2) . . ?
C17 C16 C15 121(4) . . ?
C9 C10 C11 123(4) . . ?
C27 C25 C26 120(3) . . ?
C27 C25 P1 122(2) . . ?
C26 C25 P1 118(2) . . ?
C17 C18 C13 123(3) . . ?
N3 C6 Re2 172(4) . . ?
C19 C20 C21 128(4) . . ?
C22 C21 C20 111(5) . . ?
C25 C26 C30 114(3) . . ?
C28 C27 C25 118(3) . . ?
C30 C29 C28 117(4) . . ?
C27 C28 C29 124(4) . . ?
C23 C22 C21 134(6) . . ?
C29 C30 C26 125(4) . . ?
C22 C23 C24 104(6) . . ?
C19 C24 C23 130(6) . . ?
C5 Re1 Se6 90.8(8) . . ?
C5 Re1 Se5 94.1(8) . . ?
Se6 Re1 Se5 90.26(14) . . ?
C5 Re1 Se4 92.8(8) . . ?
Se6 Re1 Se4 176.34(9) . . ?
Se5 Re1 Se4 89.08(14) . . ?
C5 Re1 Se7 89.5(8) . . ?
Se6 Re1 Se7 89.75(14) . . ?
Se5 Re1 Se7 176.47(9) . . ?
Se4 Re1 Se7 90.68(14) . . ?
C5 Re1 Re2 135.8(9) . . ?
Se6 Re1 Re2 58.36(10) . . ?
Se5 Re1 Re2 58.82(11) . . ?
Se4 Re1 Re2 118.38(10) . . ?
Se7 Re1 Re2 118.39(11) . . ?
C5 Re1 Re2 133.8(9) . 2_757 ?
Se6 Re1 Re2 118.55(9) . 2_757 ?
Se5 Re1 Re2 118.59(12) . 2_757 ?
Se4 Re1 Re2 58.83(9) . 2_757 ?
Se7 Re1 Re2 58.47(12) . 2_757 ?
Re2 Re1 Re2 90.31(9) . 2_757 ?
C5 Re1 Re3 137.2(7) . . ?
Se6 Re1 Re3 118.60(9) . . ?
Se5 Re1 Re3 58.28(12) . . ?
Se4 Re1 Re3 58.13(9) . . ?
Se7 Re1 Re3 118.76(13) . . ?
Re2 Re1 Re3 60.26(7) . . ?
Re2 Re1 Re3 60.31(12) 2_757 . ?
C5 Re1 Re3 132.3(7) . 2_757 ?
Se6 Re1 Re3 58.41(8) . 2_757 ?
Se5 Re1 Re3 119.01(12) . 2_757 ?
Se4 Re1 Re3 118.96(9) . 2_757 ?
Se7 Re1 Re3 58.19(12) . 2_757 ?
Re2 Re1 Re3 60.21(12) . 2_757 ?
Re2 Re1 Re3 60.15(7) 2_757 2_757 ?
Re3 Re1 Re3 90.50(11) . 2_757 ?
C6 Re2 Se6 90.6(9) . . ?
C6 Re2 Se7 93.0(9) . 2_757 ?
Se6 Re2 Se7 176.42(11) . 2_757 ?
C6 Re2 Se5 90.1(14) . . ?
Se6 Re2 Se5 90.42(13) . . ?
Se7 Re2 Se5 89.21(13) 2_757 . ?
C6 Re2 Se4 93.9(14) . 2_757 ?
Se6 Re2 Se4 89.25(14) . 2_757 ?
Se7 Re2 Se4 90.87(14) 2_757 2_757 ?
Se5 Re2 Se4 176.00(11) . 2_757 ?
C6 Re2 Re1 133.0(10) . . ?
Se6 Re2 Re1 58.77(9) . . ?
Se7 Re2 Re1 118.17(10) 2_757 . ?
Se5 Re2 Re1 58.65(14) . . ?
Se4 Re2 Re1 117.97(15) 2_757 . ?
C6 Re2 Re1 137.3(10) . 2_757 ?
Se6 Re2 Re1 118.32(14) . 2_757 ?
Se7 Re2 Re1 58.91(14) 2_757 2_757 ?
Se5 Re2 Re1 118.17(9) . 2_757 ?
Se4 Re2 Re1 58.69(9) 2_757 2_757 ?
Re1 Re2 Re1 89.69(9) . 2_757 ?
C6 Re2 Re3 134.3(13) . . ?
Se6 Re2 Re3 118.64(10) . . ?
Se7 Re2 Re3 58.30(9) 2_757 . ?
Se5 Re2 Re3 58.10(8) . . ?
Se4 Re2 Re3 118.75(9) 2_757 . ?
Re1 Re2 Re3 59.88(7) . . ?
Re1 Re2 Re3 60.08(7) 2_757 . ?
C6 Re2 Re3 135.4(12) . 2_757 ?
Se6 Re2 Re3 58.48(13) . 2_757 ?
Se7 Re2 Re3 118.74(13) 2_757 2_757 ?
Se5 Re2 Re3 118.69(13) . 2_757 ?
Se4 Re2 Re3 57.93(12) 2_757 2_757 ?
Re1 Re2 Re3 60.05(9) . 2_757 ?
Re1 Re2 Re3 59.85(11) 2_757 2_757 ?
Re3 Re2 Re3 90.19(11) . 2_757 ?
C4 Re3 Se4 89.7(10) . . ?
C4 Re3 Se5 90.5(7) . . ?
Se4 Re3 Se5 89.98(12) . . ?
C4 Re3 Se7 93.4(10) . 2_757 ?
Se4 Re3 Se7 176.91(10) . 2_757 ?
Se5 Re3 Se7 89.83(12) . 2_757 ?
C4 Re3 Se6 93.1(7) . 2_757 ?
Se4 Re3 Se6 89.72(12) . 2_757 ?
Se5 Re3 Se6 176.43(10) . 2_757 ?
Se7 Re3 Se6 90.28(12) 2_757 2_757 ?
C4 Re3 Re1 133.3(9) . . ?
Se4 Re3 Re1 59.01(9) . . ?
Se5 Re3 Re1 58.89(14) . . ?
Se7 Re3 Re1 118.40(9) 2_757 . ?
Se6 Re3 Re1 118.07(14) 2_757 . ?
C4 Re3 Re1 137.2(8) . 2_757 ?
Se4 Re3 Re1 118.66(15) . 2_757 ?
Se5 Re3 Re1 118.62(10) . 2_757 ?
Se7 Re3 Re1 58.87(14) 2_757 2_757 ?
Se6 Re3 Re1 58.58(9) 2_757 2_757 ?
Re1 Re3 Re1 89.50(11) . 2_757 ?
C4 Re3 Re2 135.6(9) . . ?
Se4 Re3 Re2 118.87(10) . . ?
Se5 Re3 Re2 58.87(9) . . ?
Se7 Re3 Re2 58.54(9) 2_757 . ?
Se6 Re3 Re2 118.34(9) 2_757 . ?
Re1 Re3 Re2 59.87(7) . . ?
Re1 Re3 Re2 59.77(7) 2_757 . ?
C4 Re3 Re2 134.6(9) . 2_757 ?
Se4 Re3 Re2 58.93(11) . 2_757 ?
Se5 Re3 Re2 118.72(13) . 2_757 ?
Se7 Re3 Re2 118.60(11) 2_757 2_757 ?
Se6 Re3 Re2 58.24(12) 2_757 2_757 ?
Re1 Re3 Re2 59.84(11) . 2_757 ?
Re1 Re3 Re2 59.74(10) 2_757 2_757 ?
Re2 Re3 Re2 89.81(11) . 2_757 ?
Re3 Se4 Re1 62.86(10) . . ?
Re3 Se4 Re2 63.14(14) . 2_757 ?
Re1 Se4 Re2 62.48(9) . 2_757 ?
Re3 Se5 Re1 62.83(13) . . ?
Re3 Se5 Re2 63.03(9) . . ?
Re1 Se5 Re2 62.53(12) . . ?
Re2 Se6 Re3 63.28(14) . 2_757 ?
Re2 Se6 Re1 62.87(8) . . ?
Re3 Se6 Re1 63.01(9) 2_757 . ?
Re3 Se7 Re2 63.16(10) 2_757 2_757 ?
Re3 Se7 Re1 62.94(12) 2_757 . ?
Re2 Se7 Re1 62.63(13) 2_757 . ?

_diffrn_measured_fraction_theta_max 0.866
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.866
_refine_diff_density_max         2.770
_refine_diff_density_min         -7.194
_refine_diff_density_rms         0.934


# Attachment 'EDTI1_Re6CN6_revisedcif.cif'

data_sad
_database_code_depnum_ccdc_archive 'CCDC 292269'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
iodo-ethylenedithiotetrathiafulvalene-hexanuclear-rhenium-
selenocyanide tetraphenylphosphonium complex
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18.33 I N2 P0.67 Re2 S6 Se2.67'
_chemical_formula_weight         1281.29

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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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'
Se Se -0.0929 2.2259 '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

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

_cell_length_a                   12.860(1)
_cell_length_b                   13.371(1)
_cell_length_c                   16.230(1)
_cell_angle_alpha                65.92(1)
_cell_angle_beta                 74.42(1)
_cell_angle_gamma                74.69(1)
_cell_volume                     2416.1(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    180
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1763
_exptl_absorpt_coefficient_mu    11.925
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.3287
_exptl_absorpt_correction_T_max  0.4488
_exptl_absorpt_process_details   'SADABS (Sheldrick, Bruker, 2000)'

_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  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62262
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         35.00
_reflns_number_total             20406
_reflns_number_gt                11443
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'Direct Methods SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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^)+(0.0828P)^2^+0.0000P] 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       0.00338(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         20406
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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
Re1 Re 0.37733(2) 0.94088(2) 0.07871(2) 0.02036(8) Uani 1 1 d . . .
Re2 Re 0.55512(2) 0.98329(2) 0.100881(19) 0.02020(8) Uani 1 1 d . . .
Re3 Re 0.57261(2) 0.85771(2) 0.00615(2) 0.02025(8) Uani 1 1 d . . .
Se1 Se 0.50595(7) 0.79115(7) 0.17737(5) 0.02590(16) Uani 1 1 d . . .
Se2 Se 0.73935(6) 0.90508(7) 0.02683(6) 0.02523(16) Uani 1 1 d . . .
Se3 Se 0.60011(7) 1.17636(7) 0.01626(6) 0.02617(16) Uani 1 1 d . . .
Se4 Se 0.36651(6) 1.06500(7) 0.16524(5) 0.02497(16) Uani 1 1 d . . .
I1 I 0.52614(7) 0.13692(6) 0.35598(6) 0.0576(2) Uani 1 1 d . . .
I2 I 0.78751(14) 0.38361(13) 0.03949(11) 0.0405(3) Uani 0.50 1 d P . .
P1 P 0.90403(18) 0.61482(19) -0.29297(16) 0.0296(5) Uani 1 1 d . . .
S1 S 0.3944(2) 0.2861(2) 0.58425(18) 0.0444(6) Uani 1 1 d . . .
S2 S 0.4493(2) 0.3789(2) 0.38327(18) 0.0455(6) Uani 1 1 d . . .
S3 S 0.3751(3) 0.6271(2) 0.38985(18) 0.0529(7) Uani 1 1 d . . .
S4 S 0.3177(2) 0.5323(2) 0.59034(18) 0.0449(6) Uani 1 1 d . . .
S5 S 0.2296(3) 0.7463(3) 0.6148(2) 0.0575(8) Uani 1 1 d . . .
S6 S 0.3066(3) 0.8603(2) 0.3746(2) 0.0649(9) Uani 1 1 d . . .
S7 S 0.8888(3) 0.0034(2) 0.1260(3) 0.0591(8) Uani 1 1 d . . .
S8 S 0.9523(3) 0.1795(3) -0.0434(3) 0.0785(12) Uani 1 1 d . . .
S20 S 0.7785(6) 0.1657(6) 0.2037(5) 0.075(2) Uani 0.50 1 d P . .
S21 S 0.8501(7) 0.3702(5) -0.0040(6) 0.0684(19) Uani 0.50 1 d P . .
N1 N 0.1623(7) 0.8374(8) 0.2144(6) 0.048(2) Uani 1 1 d . . .
N2 N 0.6507(7) 0.9527(7) 0.2792(6) 0.043(2) Uani 1 1 d . . .
N3 N 0.6980(7) 0.6082(7) 0.0201(6) 0.048(2) Uani 1 1 d . . .
C1 C 0.2363(7) 0.8735(7) 0.1672(6) 0.0301(17) Uani 1 1 d . . .
C2 C 0.6170(6) 0.9636(7) 0.2179(6) 0.0304(17) Uani 1 1 d . . .
C3 C 0.6543(7) 0.6962(7) 0.0144(6) 0.0331(18) Uani 1 1 d . . .
C4 C 0.4424(9) 0.1923(9) 0.5262(8) 0.048(3) Uani 1 1 d . . .
C5 C 0.4667(8) 0.2353(8) 0.4365(7) 0.040(2) Uani 1 1 d . . .
C6 C 0.4016(8) 0.4047(8) 0.4837(7) 0.040(2) Uani 1 1 d . . .
C7 C 0.3686(9) 0.5108(8) 0.4867(7) 0.040(2) Uani 1 1 d . . .
C8 C 0.2909(9) 0.6774(9) 0.5389(8) 0.047(2) Uani 1 1 d . . .
C9 C 0.3179(8) 0.7217(8) 0.4463(7) 0.042(2) Uani 1 1 d . . .
C10 C 0.1873(13) 0.8855(10) 0.5325(11) 0.086(5) Uani 1 1 d . . .
C11 C 0.2719(12) 0.9298(10) 0.4532(10) 0.072(4) Uani 1 1 d . . .
C12 C 0.9670(9) 0.0424(8) 0.0179(9) 0.050(3) Uani 1 1 d . . .
C13 C 0.8355(12) 0.1363(11) 0.1241(11) 0.069(4) Uani 1 1 d . . .
C14 C 0.8626(13) 0.2167(12) 0.0466(14) 0.089(6) Uani 1 1 d . . .
C16 C 0.7760(7) 0.5660(7) -0.2374(6) 0.0303(17) Uani 1 1 d . . .
C17 C 0.7623(8) 0.4610(8) -0.2291(7) 0.043(2) Uani 1 1 d . . .
C18 C 0.6644(9) 0.4237(9) -0.1860(7) 0.046(2) Uani 1 1 d . . .
C19 C 0.5801(9) 0.4868(10) -0.1453(8) 0.052(3) Uani 1 1 d . . .
C20 C 0.5936(8) 0.5917(10) -0.1554(8) 0.051(3) Uani 1 1 d . . .
C21 C 0.6905(7) 0.6321(9) -0.2017(7) 0.040(2) Uani 1 1 d . . .
C22 C 1.0153(7) 0.5003(7) -0.2673(6) 0.0323(18) Uani 1 1 d . . .
C23 C 1.0395(9) 0.4211(9) -0.3093(8) 0.051(3) Uani 1 1 d . . .
C24 C 1.1269(10) 0.3322(9) -0.2869(9) 0.061(3) Uani 1 1 d . . .
C25 C 1.1883(10) 0.3185(9) -0.2278(8) 0.054(3) Uani 1 1 d . . .
C26 C 1.1656(9) 0.3984(10) -0.1865(7) 0.053(3) Uani 1 1 d . . .
C27 C 1.0807(8) 0.4867(8) -0.2080(7) 0.043(2) Uani 1 1 d . . .
C28 C 0.9126(8) 0.6837(8) -0.4150(7) 0.036(2) Uani 1 1 d . . .
C29 C 0.8214(9) 0.7500(9) -0.4513(7) 0.046(2) Uani 1 1 d . . .
C30 C 0.8321(11) 0.8169(11) -0.5421(8) 0.062(3) Uani 1 1 d . . .
C31 C 0.9357(13) 0.8126(11) -0.5975(8) 0.070(4) Uani 1 1 d . . .
C32 C 1.0268(10) 0.7452(11) -0.5648(8) 0.063(4) Uani 1 1 d . . .
C33 C 1.0159(9) 0.6789(11) -0.4724(8) 0.054(3) Uani 1 1 d . . .
C34 C 0.9115(7) 0.7164(7) -0.2504(7) 0.0342(19) Uani 1 1 d . . .
C35 C 0.8976(7) 0.6898(9) -0.1568(7) 0.041(2) Uani 1 1 d . . .
C36 C 0.9033(8) 0.7658(11) -0.1221(8) 0.053(3) Uani 1 1 d . . .
C37 C 0.9251(8) 0.8721(11) -0.1819(11) 0.067(4) Uani 1 1 d . . .
C38 C 0.9363(9) 0.8994(9) -0.2743(9) 0.054(3) Uani 1 1 d . . .
C39 C 0.9318(8) 0.8214(8) -0.3094(8) 0.043(2) Uani 1 1 d . . .
C100 C 0.729(2) 0.371(2) 0.056(2) 0.059(7) Uani 0.50 1 d P . .
C101 C 0.727(2) 0.322(2) 0.153(2) 0.079(9) Uani 0.50 1 d P . .
H4 H 0.4502 0.1158 0.5576 0.058 Uiso 1 1 calc R . .
H10A H 0.1255 0.8836 0.5100 0.103 Uiso 1 1 calc R . .
H10B H 0.1619 0.9369 0.5650 0.103 Uiso 1 1 calc R . .
H11A H 0.3374 0.9239 0.4750 0.086 Uiso 1 1 calc R . .
H11B H 0.2461 1.0082 0.4214 0.086 Uiso 1 1 calc R . .
H10C H 0.6905 0.4470 0.0412 0.071 Uiso 0.50 1 calc PR . .
H10D H 0.6903 0.3303 0.0404 0.071 Uiso 0.50 1 calc PR . .
H10E H 0.6523 0.3381 0.1839 0.095 Uiso 0.50 1 calc PR . .
H10F H 0.7710 0.3598 0.1678 0.095 Uiso 0.50 1 calc PR . .
H17 H 0.8202 0.4161 -0.2531 0.052 Uiso 1 1 calc R . .
H18 H 0.6550 0.3562 -0.1842 0.056 Uiso 1 1 calc R . .
H19 H 0.5157 0.4600 -0.1120 0.062 Uiso 1 1 calc R . .
H20 H 0.5360 0.6359 -0.1304 0.061 Uiso 1 1 calc R . .
H21 H 0.6974 0.7027 -0.2084 0.049 Uiso 1 1 calc R . .
H23 H 0.9985 0.4276 -0.3510 0.061 Uiso 1 1 calc R . .
H24 H 1.1427 0.2803 -0.3150 0.074 Uiso 1 1 calc R . .
H25 H 1.2448 0.2578 -0.2140 0.065 Uiso 1 1 calc R . .
H26 H 1.2076 0.3916 -0.1452 0.064 Uiso 1 1 calc R . .
H27 H 1.0671 0.5395 -0.1811 0.051 Uiso 1 1 calc R . .
H29 H 0.7524 0.7492 -0.4139 0.055 Uiso 1 1 calc R . .
H30 H 0.7715 0.8644 -0.5664 0.075 Uiso 1 1 calc R . .
H31 H 0.9428 0.8575 -0.6594 0.084 Uiso 1 1 calc R . .
H32 H 1.0948 0.7436 -0.6035 0.075 Uiso 1 1 calc R . .
H33 H 1.0767 0.6315 -0.4485 0.064 Uiso 1 1 calc R . .
H35 H 0.8842 0.6193 -0.1168 0.049 Uiso 1 1 calc R . .
H36 H 0.8928 0.7470 -0.0590 0.064 Uiso 1 1 calc R . .
H37 H 0.9318 0.9230 -0.1589 0.080 Uiso 1 1 calc R . .
H38 H 0.9470 0.9707 -0.3143 0.065 Uiso 1 1 calc R . .
H39 H 0.9425 0.8400 -0.3725 0.051 Uiso 1 1 calc R . .

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
Re1 0.02043(14) 0.02136(15) 0.01867(14) -0.00589(11) -0.00098(11) -0.00754(11)
Re2 0.02135(14) 0.02157(15) 0.01780(14) -0.00636(11) -0.00284(10) -0.00602(11)
Re3 0.02193(14) 0.01916(15) 0.01913(14) -0.00619(11) -0.00279(11) -0.00495(11)
Se1 0.0305(4) 0.0235(4) 0.0199(4) -0.0031(3) -0.0033(3) -0.0078(3)
Se2 0.0213(4) 0.0279(4) 0.0262(4) -0.0094(3) -0.0052(3) -0.0039(3)
Se3 0.0299(4) 0.0254(4) 0.0268(4) -0.0091(3) -0.0046(3) -0.0117(3)
Se4 0.0261(4) 0.0267(4) 0.0212(4) -0.0096(3) -0.0007(3) -0.0054(3)
I1 0.0745(5) 0.0459(4) 0.0527(5) -0.0265(4) -0.0018(4) -0.0071(4)
I2 0.0404(8) 0.0341(7) 0.0471(8) -0.0165(6) -0.0104(7) -0.0011(6)
P1 0.0292(11) 0.0330(12) 0.0298(11) -0.0145(10) -0.0054(9) -0.0053(9)
S1 0.0538(15) 0.0342(13) 0.0344(13) -0.0100(10) 0.0022(11) -0.0047(11)
S2 0.0617(17) 0.0366(13) 0.0327(13) -0.0128(11) -0.0011(11) -0.0073(12)
S3 0.085(2) 0.0356(14) 0.0306(13) -0.0080(11) -0.0026(13) -0.0135(14)
S4 0.0579(16) 0.0344(13) 0.0334(13) -0.0105(10) 0.0049(11) -0.0101(12)
S5 0.069(2) 0.0497(17) 0.0525(18) -0.0291(15) 0.0035(15) -0.0059(15)
S6 0.104(3) 0.0307(14) 0.0493(18) -0.0013(13) -0.0194(18) -0.0100(16)
S7 0.0578(18) 0.0407(15) 0.093(3) -0.0350(17) -0.0263(17) -0.0021(13)
S8 0.073(2) 0.0315(15) 0.134(4) -0.0124(19) -0.054(2) -0.0063(15)
S20 0.081(5) 0.078(5) 0.055(4) -0.038(4) 0.000(3) 0.012(4)
S21 0.084(5) 0.033(3) 0.072(5) -0.017(3) 0.003(4) -0.004(3)
N1 0.043(5) 0.060(6) 0.042(5) -0.021(4) 0.012(4) -0.028(4)
N2 0.053(5) 0.050(5) 0.035(4) -0.015(4) -0.012(4) -0.019(4)
N3 0.054(5) 0.032(4) 0.056(6) -0.020(4) -0.006(4) 0.001(4)
C1 0.033(4) 0.033(4) 0.023(4) -0.009(3) 0.003(3) -0.015(4)
C2 0.023(4) 0.032(4) 0.031(4) -0.007(4) -0.004(3) -0.004(3)
C3 0.033(4) 0.030(4) 0.037(5) -0.013(4) 0.000(4) -0.009(4)
C4 0.052(6) 0.034(5) 0.050(7) -0.016(5) -0.006(5) 0.008(5)
C5 0.039(5) 0.037(5) 0.038(5) -0.017(4) -0.001(4) 0.002(4)
C6 0.040(5) 0.041(5) 0.038(5) -0.017(4) 0.001(4) -0.007(4)
C7 0.054(6) 0.030(5) 0.033(5) -0.005(4) -0.002(4) -0.016(4)
C8 0.043(6) 0.040(6) 0.057(7) -0.018(5) -0.011(5) -0.004(5)
C9 0.049(6) 0.035(5) 0.036(5) -0.011(4) -0.003(4) -0.006(4)
C10 0.101(12) 0.039(7) 0.107(13) -0.037(8) 0.010(10) -0.007(7)
C11 0.090(10) 0.041(7) 0.070(9) -0.019(7) -0.006(8) 0.002(7)
C12 0.043(6) 0.034(5) 0.078(9) -0.016(5) -0.024(6) -0.010(4)
C13 0.086(10) 0.053(8) 0.091(11) -0.039(8) -0.061(9) 0.018(7)
C14 0.093(11) 0.063(9) 0.151(17) -0.064(11) -0.084(12) 0.028(8)
C16 0.027(4) 0.037(5) 0.028(4) -0.012(4) -0.005(3) -0.007(4)
C17 0.046(6) 0.038(5) 0.047(6) -0.015(5) -0.014(5) -0.007(4)
C18 0.059(7) 0.037(5) 0.039(6) 0.001(4) -0.009(5) -0.024(5)
C19 0.044(6) 0.059(7) 0.044(6) -0.003(5) -0.003(5) -0.024(5)
C20 0.036(5) 0.072(8) 0.046(6) -0.026(6) -0.005(5) -0.008(5)
C21 0.030(5) 0.045(6) 0.047(6) -0.020(5) 0.002(4) -0.012(4)
C22 0.027(4) 0.036(5) 0.033(5) -0.015(4) -0.004(3) -0.001(3)
C23 0.048(6) 0.050(7) 0.064(8) -0.031(6) -0.010(5) -0.008(5)
C24 0.068(8) 0.035(6) 0.078(9) -0.033(6) 0.001(7) 0.002(6)
C25 0.059(7) 0.041(6) 0.038(6) -0.003(5) 0.004(5) 0.000(5)
C26 0.049(6) 0.061(7) 0.037(6) -0.009(5) -0.016(5) 0.006(5)
C27 0.049(6) 0.040(5) 0.042(6) -0.022(5) -0.012(5) 0.003(4)
C28 0.038(5) 0.043(5) 0.034(5) -0.016(4) -0.002(4) -0.018(4)
C29 0.041(6) 0.050(6) 0.046(6) -0.009(5) -0.017(5) -0.010(5)
C30 0.074(9) 0.068(8) 0.045(7) 0.001(6) -0.020(6) -0.038(7)
C31 0.114(12) 0.076(9) 0.034(6) -0.006(6) -0.021(7) -0.057(9)
C32 0.064(8) 0.096(10) 0.033(6) -0.012(6) 0.001(5) -0.053(8)
C33 0.044(6) 0.075(8) 0.043(6) -0.021(6) -0.003(5) -0.017(6)
C34 0.022(4) 0.030(4) 0.051(6) -0.018(4) -0.004(4) -0.002(3)
C35 0.028(4) 0.046(6) 0.057(7) -0.034(5) -0.005(4) 0.000(4)
C36 0.032(5) 0.088(9) 0.065(8) -0.058(7) -0.006(5) -0.006(5)
C37 0.032(5) 0.070(9) 0.129(13) -0.074(10) -0.011(7) 0.001(5)
C38 0.051(7) 0.034(6) 0.082(9) -0.023(6) -0.006(6) -0.017(5)
C39 0.043(5) 0.037(5) 0.050(6) -0.018(5) -0.006(5) -0.008(4)
C100 0.060(17) 0.035(13) 0.09(2) -0.030(14) -0.016(17) -0.014(13)
C101 0.09(2) 0.044(14) 0.11(3) -0.050(17) 0.010(18) -0.009(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 C5 2.088(9) . ?
C2 N2 1.130(10) . ?
C2 Re2 2.146(8) . ?
P1 C34 1.790(9) . ?
P1 C22 1.791(9) . ?
P1 C28 1.797(10) . ?
P1 C16 1.800(8) . ?
C16 C21 1.375(12) . ?
C16 C17 1.408(12) . ?
C3 N3 1.139(11) . ?
C3 Re3 2.104(9) . ?
C22 C27 1.370(12) . ?
C22 C23 1.408(12) . ?
C28 C29 1.380(14) . ?
C28 C33 1.406(14) . ?
C1 N1 1.129(10) . ?
C1 Re1 2.138(8) . ?
C34 C35 1.383(14) . ?
C34 C39 1.385(13) . ?
C17 C18 1.378(13) . ?
C35 C36 1.372(12) . ?
C29 C30 1.368(15) . ?
C18 C19 1.382(15) . ?
C27 C26 1.377(14) . ?
C6 C7 1.386(13) . ?
C6 S2 1.722(9) . ?
C6 S1 1.752(11) . ?
C33 C32 1.386(15) . ?
S4 C7 1.744(10) . ?
S4 C8 1.749(11) . ?
S1 C4 1.756(10) . ?
S3 C7 1.703(10) . ?
S3 C9 1.753(10) . ?
S6 C9 1.732(10) . ?
S6 C11 1.771(13) . ?
C5 C4 1.309(14) . ?
C5 S2 1.734(10) . ?
C20 C21 1.390(13) . ?
C20 C19 1.397(15) . ?
C39 C38 1.395(13) . ?
C9 C8 1.353(15) . ?
S5 C8 1.734(11) . ?
S5 C10 1.836(15) . ?
C23 C24 1.403(15) . ?
C37 C38 1.367(18) . ?
C37 C36 1.407(18) . ?
C25 C24 1.328(16) . ?
C25 C26 1.411(15) . ?
C31 C32 1.362(19) . ?
C31 C30 1.395(18) . ?
I2 C14 2.154(13) . ?
S7 C12 1.716(13) . ?
S7 C13 1.718(12) . ?
S8 C12 1.678(11) . ?
S8 C14 1.760(18) . ?
C12 C12 1.45(2) 2_755 ?
C11 C10 1.469(18) . ?
C14 C13 1.31(2) . ?
C14 S21 1.854(17) . ?
C13 S20 1.455(15) . ?
S20 C101 1.91(3) . ?
S21 C100 1.60(3) . ?
C100 C101 1.43(4) . ?
Re1 Se2 2.5095(9) 2_675 ?
Re1 Se1 2.5231(9) . ?
Re1 Se3 2.5315(8) 2_675 ?
Re1 Se4 2.5341(8) . ?
Re1 Re3 2.6335(5) . ?
Re1 Re2 2.6404(4) . ?
Re1 Re2 2.6405(5) 2_675 ?
Re1 Re3 2.6414(5) 2_675 ?
Re2 Se4 2.5177(9) . ?
Re2 Se2 2.5178(9) . ?
Re2 Se3 2.5207(9) . ?
Re2 Se1 2.5248(9) . ?
Re2 Re3 2.6287(6) 2_675 ?
Re2 Re3 2.6373(4) . ?
Re2 Re1 2.6405(5) 2_675 ?
Re3 Se4 2.5161(9) 2_675 ?
Re3 Se1 2.5207(9) . ?
Re3 Se3 2.5252(8) 2_675 ?
Re3 Se2 2.5278(8) . ?
Re3 Re2 2.6287(6) 2_675 ?
Re3 Re1 2.6414(5) 2_675 ?
Se4 Re3 2.5161(9) 2_675 ?
Se2 Re1 2.5095(9) 2_675 ?
Se3 Re3 2.5252(8) 2_675 ?
Se3 Re1 2.5315(8) 2_675 ?

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
N2 C2 Re2 179.3(9) . . ?
C34 P1 C22 110.2(4) . . ?
C34 P1 C28 106.5(4) . . ?
C22 P1 C28 110.6(4) . . ?
C34 P1 C16 108.0(4) . . ?
C22 P1 C16 109.4(4) . . ?
C28 P1 C16 112.1(4) . . ?
C21 C16 C17 119.5(8) . . ?
C21 C16 P1 119.2(7) . . ?
C17 C16 P1 121.2(7) . . ?
N3 C3 Re3 179.0(9) . . ?
C27 C22 C23 117.4(9) . . ?
C27 C22 P1 122.2(7) . . ?
C23 C22 P1 120.4(7) . . ?
C29 C28 C33 120.1(10) . . ?
C29 C28 P1 120.6(8) . . ?
C33 C28 P1 118.9(8) . . ?
N1 C1 Re1 179.5(10) . . ?
C35 C34 C39 119.1(8) . . ?
C35 C34 P1 119.6(7) . . ?
C39 C34 P1 121.3(8) . . ?
C18 C17 C16 121.0(10) . . ?
C36 C35 C34 120.9(11) . . ?
C30 C29 C28 120.2(11) . . ?
C17 C18 C19 119.9(9) . . ?
C22 C27 C26 123.0(9) . . ?
C7 C6 S2 123.5(8) . . ?
C7 C6 S1 121.3(7) . . ?
S2 C6 S1 115.2(5) . . ?
C32 C33 C28 119.8(11) . . ?
C7 S4 C8 94.6(5) . . ?
C6 S1 C4 94.4(5) . . ?
C7 S3 C9 95.6(5) . . ?
C9 S6 C11 102.5(6) . . ?
C4 C5 S2 118.6(7) . . ?
C4 C5 I1 122.3(8) . . ?
S2 C5 I1 119.1(5) . . ?
C21 C20 C19 122.0(10) . . ?
C34 C39 C38 120.1(10) . . ?
C8 C9 S6 129.0(8) . . ?
C8 C9 S3 116.4(8) . . ?
S6 C9 S3 114.6(6) . . ?
C5 C4 S1 116.8(8) . . ?
C16 C21 C20 118.8(9) . . ?
C6 S2 C5 95.0(5) . . ?
C6 C7 S3 122.0(8) . . ?
C6 C7 S4 121.7(8) . . ?
S3 C7 S4 116.4(5) . . ?
C8 S5 C10 99.3(6) . . ?
C24 C23 C22 118.7(10) . . ?
C9 C8 S5 128.2(8) . . ?
C9 C8 S4 117.1(8) . . ?
S5 C8 S4 114.7(7) . . ?
C18 C19 C20 118.6(9) . . ?
C38 C37 C36 118.9(10) . . ?
C24 C25 C26 118.4(11) . . ?
C25 C24 C23 123.3(10) . . ?
C35 C36 C37 120.2(11) . . ?
C27 C26 C25 119.2(10) . . ?
C32 C31 C30 122.7(12) . . ?
C31 C32 C33 118.4(11) . . ?
C12 S7 C13 95.8(7) . . ?
C12 S8 C14 94.2(7) . . ?
C29 C30 C31 118.7(12) . . ?
C12 C12 S8 124.1(13) 2_755 . ?
C12 C12 S7 119.6(11) 2_755 . ?
S8 C12 S7 116.1(6) . . ?
C37 C38 C39 120.7(11) . . ?
C10 C11 S6 113.4(10) . . ?
C11 C10 S5 115.9(11) . . ?
C13 C14 S8 117.8(11) . . ?
C13 C14 S21 141.1(13) . . ?
S8 C14 S21 100.7(11) . . ?
C13 C14 I2 116.5(13) . . ?
S8 C14 I2 125.7(11) . . ?
S21 C14 I2 26.0(3) . . ?
C14 C13 S20 118.0(12) . . ?
C14 C13 S7 115.9(12) . . ?
S20 C13 S7 125.4(11) . . ?
C13 S20 C101 104.1(12) . . ?
C100 S21 C14 84.8(11) . . ?
C101 C100 S21 114(2) . . ?
C100 C101 S20 117.0(17) . . ?
C1 Re1 Se2 91.4(2) . 2_675 ?
C1 Re1 Se1 92.5(2) . . ?
Se2 Re1 Se1 176.09(3) 2_675 . ?
C1 Re1 Se3 91.4(2) . 2_675 ?
Se2 Re1 Se3 89.61(3) 2_675 2_675 ?
Se1 Re1 Se3 90.12(3) . 2_675 ?
C1 Re1 Se4 92.8(2) . . ?
Se2 Re1 Se4 89.94(3) 2_675 . ?
Se1 Re1 Se4 90.04(3) . . ?
Se3 Re1 Se4 175.71(3) 2_675 . ?
C1 Re1 Re3 135.1(2) . . ?
Se2 Re1 Re3 118.25(2) 2_675 . ?
Se1 Re1 Re3 58.48(2) . . ?
Se3 Re1 Re3 58.50(2) 2_675 . ?
Se4 Re1 Re3 118.17(2) . . ?
C1 Re1 Re2 135.8(2) . . ?
Se2 Re1 Re2 118.40(2) 2_675 . ?
Se1 Re1 Re2 58.49(2) . . ?
Se3 Re1 Re2 118.49(2) 2_675 . ?
Se4 Re1 Re2 58.19(2) . . ?
Re3 Re1 Re2 60.009(12) . . ?
C1 Re1 Re2 134.3(2) . 2_675 ?
Se2 Re1 Re2 58.47(2) 2_675 2_675 ?
Se1 Re1 Re2 118.26(2) . 2_675 ?
Se3 Re1 Re2 58.29(2) 2_675 2_675 ?
Se4 Re1 Re2 118.03(2) . 2_675 ?
Re3 Re1 Re2 59.793(15) . 2_675 ?
Re2 Re1 Re2 89.809(16) . 2_675 ?
C1 Re1 Re3 135.2(2) . 2_675 ?
Se2 Re1 Re3 58.71(2) 2_675 2_675 ?
Se1 Re1 Re3 118.17(2) . 2_675 ?
Se3 Re1 Re3 118.19(2) 2_675 2_675 ?
Se4 Re1 Re3 58.13(2) . 2_675 ?
Re3 Re1 Re3 89.678(17) . 2_675 ?
Re2 Re1 Re3 59.696(14) . 2_675 ?
Re2 Re1 Re3 59.909(14) 2_675 2_675 ?
C2 Re2 Se4 91.2(2) . . ?
C2 Re2 Se2 92.5(2) . . ?
Se4 Re2 Se2 176.23(3) . . ?
C2 Re2 Se3 91.9(2) . . ?
Se4 Re2 Se3 89.63(3) . . ?
Se2 Re2 Se3 89.67(3) . . ?
C2 Re2 Se1 91.5(2) . . ?
Se4 Re2 Se1 90.37(3) . . ?
Se2 Re2 Se1 90.11(3) . . ?
Se3 Re2 Se1 176.59(3) . . ?
C2 Re2 Re3 134.9(2) . 2_675 ?
Se4 Re2 Re3 58.49(2) . 2_675 ?
Se2 Re2 Re3 118.13(2) . 2_675 ?
Se3 Re2 Re3 58.69(2) . 2_675 ?
Se1 Re2 Re3 118.58(2) . 2_675 ?
C2 Re2 Re3 135.2(2) . . ?
Se4 Re2 Re3 118.64(2) . . ?
Se2 Re2 Re3 58.67(2) . . ?
Se3 Re2 Re3 118.74(2) . . ?
Se1 Re2 Re3 58.41(2) . . ?
Re3 Re2 Re3 89.870(14) 2_675 . ?
C2 Re2 Re1 134.3(2) . . ?
Se4 Re2 Re1 58.793(19) . . ?
Se2 Re2 Re1 118.52(2) . . ?
Se3 Re2 Re1 118.85(2) . . ?
Se1 Re2 Re1 58.43(2) . . ?
Re3 Re2 Re1 60.171(13) 2_675 . ?
Re3 Re2 Re1 59.866(13) . . ?
C2 Re2 Re1 135.5(2) . 2_675 ?
Se4 Re2 Re1 118.46(2) . 2_675 ?
Se2 Re2 Re1 58.16(2) . 2_675 ?
Se3 Re2 Re1 58.69(2) . 2_675 ?
Se1 Re2 Re1 118.47(2) . 2_675 ?
Re3 Re2 Re1 59.972(15) 2_675 2_675 ?
Re3 Re2 Re1 60.062(13) . 2_675 ?
Re1 Re2 Re1 90.191(16) . 2_675 ?
C3 Re3 Se4 92.0(2) . 2_675 ?
C3 Re3 Se1 91.2(2) . . ?
Se4 Re3 Se1 176.76(3) 2_675 . ?
C3 Re3 Se3 91.6(2) . 2_675 ?
Se4 Re3 Se3 89.56(3) 2_675 2_675 ?
Se1 Re3 Se3 90.31(3) . 2_675 ?
C3 Re3 Se2 92.2(2) . . ?
Se4 Re3 Se2 89.94(3) 2_675 . ?
Se1 Re3 Se2 89.97(3) . . ?
Se3 Re3 Se2 176.19(3) 2_675 . ?
C3 Re3 Re2 135.2(2) . 2_675 ?
Se4 Re3 Re2 58.55(2) 2_675 2_675 ?
Se1 Re3 Re2 118.79(2) . 2_675 ?
Se3 Re3 Re2 58.52(2) 2_675 2_675 ?
Se2 Re3 Re2 118.16(2) . 2_675 ?
C3 Re3 Re1 134.4(2) . . ?
Se4 Re3 Re1 118.78(2) 2_675 . ?
Se1 Re3 Re1 58.57(2) . . ?
Se3 Re3 Re1 58.73(2) 2_675 . ?
Se2 Re3 Re1 118.41(2) . . ?
Re2 Re3 Re1 60.236(14) 2_675 . ?
C3 Re3 Re2 134.7(2) . . ?
Se4 Re3 Re2 118.81(2) 2_675 . ?
Se1 Re3 Re2 58.56(2) . . ?
Se3 Re3 Re2 118.84(2) 2_675 . ?
Se2 Re3 Re2 58.30(2) . . ?
Re2 Re3 Re2 90.130(14) 2_675 . ?
Re1 Re3 Re2 60.125(13) . . ?
C3 Re3 Re1 135.3(2) . 2_675 ?
Se4 Re3 Re1 58.80(2) 2_675 2_675 ?
Se1 Re3 Re1 118.59(2) . 2_675 ?
Se3 Re3 Re1 118.65(2) 2_675 2_675 ?
Se2 Re3 Re1 58.04(2) . 2_675 ?
Re2 Re3 Re1 60.133(13) 2_675 2_675 ?
Re1 Re3 Re1 90.322(17) . 2_675 ?
Re2 Re3 Re1 60.029(12) . 2_675 ?
Re3 Se4 Re2 62.96(2) 2_675 . ?
Re3 Se4 Re1 63.07(2) 2_675 . ?
Re2 Se4 Re1 63.02(2) . . ?
Re1 Se2 Re2 63.37(2) 2_675 . ?
Re1 Se2 Re3 63.25(2) 2_675 . ?
Re2 Se2 Re3 63.03(2) . . ?
Re3 Se1 Re1 62.95(2) . . ?
Re3 Se1 Re2 63.03(2) . . ?
Re1 Se1 Re2 63.08(2) . . ?
Re2 Se3 Re3 62.79(2) . 2_675 ?
Re2 Se3 Re1 63.02(2) . 2_675 ?
Re3 Se3 Re1 62.77(2) 2_675 2_675 ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        35.00
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         4.334
_refine_diff_density_min         -4.051
_refine_diff_density_rms         0.676