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

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

loop_
_publ_author_name
_publ_author_address
'Yann Molard'
;
Unit\'e Sciences Chimiques de Rennes UMR 6226 CNRS - Universit\'e de Rennes 1,
Institut de Chimie
de Rennes, B\^at. 10A, Campus de Beaulieu, Avenue du G\'en\'eral Leclerc,
35042 Rennes, France
;
V.Circu ''
'Stephane Cordier' ''
'Frederick Dorson' ''
'Olga Efremova' ''
'Yuri Mironov' ''
;
N.Naumov
;
''
'Christiane Perrin' ''
'David Rondeau' ''

_publ_contact_author_name        'Yann Molard'
_publ_contact_author_email       YANN.MOLARD@UNIV-RENNES1.FR

_publ_section_title              
;
Selective functionalisation of Re6 Cluster Anionic
Units: From Hexa-Hydoxo [Re6Q8(OH)6]4- (Q = S, Se) to neutral
trans-[Re6Q8L4L'2] Hybrid Building Blocks.
;
_publ_contact_author_address     
;
Unit\'e Sciences Chimiques de Rennes UMR 6226 CNRS - Universit\'e de Rennes 1,
Institut de Chimie
de Rennes, B\^at. 10A, Campus de Beaulieu, Avenue du G\'en\'eral Leclerc,
35042 Rennes, France
;
_publ_contact_author_fax         +33223236536
_publ_contact_author_phone       +33223236799
_publ_contact_letter             # Include date of submission
;
Date of submission ?

Please consider this CIF submission for publication as a
Regular Structural Paper in Dalton Transactions
;
_publ_requested_category         ?
_publ_requested_coeditor_name    ?

# Attachment 'CCDC_695751.cif'

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2007-03-09 at 10:10:02
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.2
# Request file : c:\wingx\files\cifdoc.dat
# CIF files read : sad import struct dreduc

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_sad
_database_code_depnum_ccdc_archive 'CCDC 695751'

_audit_creation_date             2007-03-09T10:10:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C36 H54 N4 O2 Re6 S8'
_chemical_formula_sum            'C36 H54 N4 O2 Re6 S8'
_chemical_formula_weight         1948.51

#------------------ UNIT CELL INFORMATION -----------------------------------#
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.3921(5)
_cell_length_b                   17.9940(6)
_cell_length_c                   9.1061(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.9900(10)
_cell_angle_gamma                90
_cell_volume                     2897.04(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24490
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      27.485

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       paralelogram
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    12.803
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2002).SADABS version 2.03.Bruker AXS Inc., Madison,
Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.4766
_exptl_absorpt_correction_T_max  0.5323
#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            18854
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_reflns_number_total             3438
_reflns_number_gt                2685
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details          
;
The structure contains large accesible voids. Contrary to the Se homologous,
the SQUEEZE procedure was not used owing to satisfactory low remaining density
peaks after refinements. However, some solvent molecules must be highly
disordered in the voids since single crystals collapse when they are removed
from the solvent and left on air. It is the reason why the data collection was
carried out atlow temperature (100K).
H from hydoxy group of the asymetric unit was not generated owing to the sp3
hybridization of O that implies a random distribution of H atoms on several
positions. These positions are located on the circle that can be generated
by rotation of a OH group around the Re-O bonds.
The carbon atoms from methyl groups of t-butyl were each splitted over two
positions (50%-50%) and were refined isotropicaly with a same atomic
displacement parameter.
;

_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^)+(0.0331P)^2^+53.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3438
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1035
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.947

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Re1 Re 0.09657(3) 0 -0.02251(6) 0.03362(14) Uani 1 d S . .
Re2 Re 0.027686(19) 0.07184(2) 0.14666(4) 0.03173(12) Uani 1 d . . .
S1 S 0.14006(18) 0 0.2530(4) 0.0403(8) Uani 1 d S . .
S2 S 0.03765(19) 0 -0.2930(4) 0.0373(7) Uani 1 d S . .
S3 S 0.08852(14) 0.13385(14) -0.0217(3) 0.0406(5) Uani 1 d . . .
O1 O 0.2050(6) 0 -0.0480(14) 0.065(3) Uani 1 d S . .
N10 N 0.0635(5) 0.1579(5) 0.3211(9) 0.0401(19) Uani 1 d . . .
C1 C 0.0647(7) 0.2294(6) 0.2868(13) 0.056(3) Uani 1 d . . .
H1 H 0.0458 0.2435 0.1851 0.067 Uiso 1 calc R . .
C2 C 0.0889(6) 0.1404(7) 0.4696(11) 0.051(3) Uani 1 d . . .
H2 H 0.0872 0.0911 0.4986 0.061 Uiso 1 calc R . .
C3 C 0.1178(7) 0.1935(7) 0.5822(13) 0.058(3) Uani 1 d . . .
H3 H 0.1351 0.1787 0.6837 0.07 Uiso 1 calc R . .
C4 C 0.1211(6) 0.2670(7) 0.5459(14) 0.054(3) Uani 1 d . . .
C5 C 0.0923(8) 0.2841(6) 0.3939(14) 0.065(3) Uani 1 d . . .
H5 H 0.0914 0.3334 0.3627 0.077 Uiso 1 calc R . .
C6 C 0.1586(8) 0.3254(8) 0.6673(15) 0.071(4) Uani 1 d . . .
C7 C 0.098(2) 0.386(2) 0.663(5) 0.109(5) Uiso 0.5 d P . .
C8 C 0.153(2) 0.404(2) 0.605(5) 0.109(5) Uiso 0.5 d P . .
C9 C 0.243(2) 0.304(2) 0.730(5) 0.109(5) Uiso 0.5 d P . .
C10 C 0.124(2) 0.326(2) 0.794(5) 0.109(5) Uiso 0.5 d P . .
C11 C 0.197(2) 0.290(2) 0.822(5) 0.109(5) Uiso 0.5 d P . .
C12 C 0.222(2) 0.361(2) 0.621(5) 0.109(5) Uiso 0.5 d P . .

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 0.0286(3) 0.0398(3) 0.0307(3) 0 0.00540(19) 0
Re2 0.0334(2) 0.0329(2) 0.02563(18) -0.00149(14) 0.00278(13) -0.00106(15)
S1 0.0309(16) 0.048(2) 0.0357(18) 0 -0.0008(13) 0
S2 0.0441(18) 0.0382(18) 0.0293(16) 0 0.0094(13) 0
S3 0.0427(13) 0.0403(13) 0.0371(13) 0.0004(10) 0.0079(10) -0.0098(10)
O1 0.040(6) 0.078(9) 0.071(8) 0 0.007(5) 0
N10 0.047(4) 0.037(5) 0.034(4) -0.006(3) 0.007(3) -0.006(4)
C1 0.078(8) 0.039(6) 0.043(6) 0.001(5) 0.004(5) 0.004(6)
C2 0.068(7) 0.051(6) 0.033(5) -0.006(5) 0.014(5) -0.020(5)
C3 0.075(8) 0.064(8) 0.035(6) -0.012(5) 0.011(5) -0.021(6)
C4 0.046(6) 0.058(7) 0.058(7) -0.021(6) 0.012(5) -0.012(5)
C5 0.091(9) 0.032(6) 0.065(8) -0.009(5) 0.013(7) -0.002(6)
C6 0.076(9) 0.068(9) 0.062(8) -0.029(7) 0.010(7) -0.033(7)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
Re1 O1 2.071(11) . ?
Re1 S2 2.402(3) . ?
Re1 S3 2.413(3) . ?
Re1 S3 2.413(3) 6 ?
Re1 S1 2.415(3) . ?
Re1 Re2 2.5931(6) . ?
Re1 Re2 2.5931(6) 6 ?
Re1 Re2 2.5978(5) 5 ?
Re1 Re2 2.5978(5) 2 ?
Re2 N10 2.186(8) . ?
Re2 S3 2.402(2) 2 ?
Re2 S2 2.403(3) 5 ?
Re2 S1 2.404(3) . ?
Re2 S3 2.407(2) . ?
Re2 Re2 2.5832(7) 2 ?
Re2 Re2 2.5853(7) 6 ?
Re2 Re1 2.5978(5) 5 ?
S1 Re2 2.404(3) 6 ?
S2 Re2 2.403(3) 2 ?
S2 Re2 2.403(3) 5 ?
S3 Re2 2.402(2) 2 ?
N10 C1 1.326(13) . ?
N10 C2 1.341(13) . ?
C1 C5 1.380(15) . ?
C2 C3 1.395(14) . ?
C3 C4 1.368(17) . ?
C4 C5 1.374(17) . ?
C4 C6 1.543(15) . ?
C6 C10 1.47(4) . ?
C6 C12 1.50(4) . ?
C6 C8 1.52(4) . ?
C6 C11 1.53(4) . ?
C6 C9 1.54(4) . ?
C6 C7 1.55(4) . ?
C7 C8 1.30(5) . ?
C7 C10 1.58(5) . ?
C8 C12 1.46(5) . ?
C9 C11 1.37(5) . ?
C9 C12 1.41(5) . ?
C10 C11 1.45(5) . ?

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
O1 Re1 S2 93.5(3) . . ?
O1 Re1 S3 93.56(6) . . ?
S2 Re1 S3 89.56(6) . . ?
O1 Re1 S3 93.56(6) . 6 ?
S2 Re1 S3 89.56(6) . 6 ?
S3 Re1 S3 172.87(12) . 6 ?
O1 Re1 S1 93.6(3) . . ?
S2 Re1 S1 172.87(12) . . ?
S3 Re1 S1 90.00(6) . . ?
S3 Re1 S1 90.00(6) 6 . ?
O1 Re1 Re2 135.2(2) . . ?
S2 Re1 Re2 116.93(7) . . ?
S3 Re1 Re2 57.34(6) . . ?
S3 Re1 Re2 117.09(6) 6 . ?
S1 Re1 Re2 57.24(7) . . ?
O1 Re1 Re2 135.2(2) . 6 ?
S2 Re1 Re2 116.93(7) . 6 ?
S3 Re1 Re2 117.09(6) . 6 ?
S3 Re1 Re2 57.34(6) 6 6 ?
S1 Re1 Re2 57.24(7) . 6 ?
Re2 Re1 Re2 59.80(2) . 6 ?
O1 Re1 Re2 135.3(2) . 5 ?
S2 Re1 Re2 57.28(7) . 5 ?
S3 Re1 Re2 116.78(6) . 5 ?
S3 Re1 Re2 57.13(6) 6 5 ?
S1 Re1 Re2 116.88(7) . 5 ?
Re2 Re1 Re2 89.508(19) . 5 ?
Re2 Re1 Re2 59.688(16) 6 5 ?
O1 Re1 Re2 135.3(2) . 2 ?
S2 Re1 Re2 57.28(7) . 2 ?
S3 Re1 Re2 57.13(6) . 2 ?
S3 Re1 Re2 116.78(6) 6 2 ?
S1 Re1 Re2 116.88(7) . 2 ?
Re2 Re1 Re2 59.688(16) . 2 ?
Re2 Re1 Re2 89.508(19) 6 2 ?
Re2 Re1 Re2 59.684(19) 5 2 ?
N10 Re2 S3 93.8(2) . 2 ?
N10 Re2 S2 94.3(2) . 5 ?
S3 Re2 S2 89.82(10) 2 5 ?
N10 Re2 S1 92.0(2) . . ?
S3 Re2 S1 174.24(8) 2 . ?
S2 Re2 S1 89.60(10) 5 . ?
N10 Re2 S3 92.0(2) . . ?
S3 Re2 S3 89.55(11) 2 . ?
S2 Re2 S3 173.72(8) 5 . ?
S1 Re2 S3 90.41(10) . . ?
N10 Re2 Re2 134.9(2) . 2 ?
S3 Re2 Re2 57.61(6) 2 2 ?
S2 Re2 Re2 117.29(8) 5 2 ?
S1 Re2 Re2 117.84(8) . 2 ?
S3 Re2 Re2 57.40(6) . 2 ?
N10 Re2 Re2 135.1(2) . 6 ?
S3 Re2 Re2 117.68(6) 2 6 ?
S2 Re2 Re2 57.45(4) 5 6 ?
S1 Re2 Re2 57.47(4) . 6 ?
S3 Re2 Re2 117.62(6) . 6 ?
Re2 Re2 Re2 90 2 6 ?
N10 Re2 Re1 133.3(2) . . ?
S3 Re2 Re1 117.83(6) 2 . ?
S2 Re2 Re1 117.52(5) 5 . ?
S1 Re2 Re1 57.64(8) . . ?
S3 Re2 Re1 57.57(6) . . ?
Re2 Re2 Re1 60.245(16) 2 . ?
Re2 Re2 Re1 60.099(10) 6 . ?
N10 Re2 Re1 136.2(2) . 5 ?
S3 Re2 Re1 57.56(6) 2 5 ?
S2 Re2 Re1 57.26(8) 5 5 ?
S1 Re2 Re1 117.61(4) . 5 ?
S3 Re2 Re1 117.45(6) . 5 ?
Re2 Re2 Re1 60.067(16) 2 5 ?
Re2 Re2 Re1 60.158(10) 6 5 ?
Re1 Re2 Re1 90.492(19) . 5 ?
Re2 S1 Re2 65.06(8) 6 . ?
Re2 S1 Re1 65.12(8) 6 . ?
Re2 S1 Re1 65.12(8) . . ?
Re1 S2 Re2 65.46(8) . 2 ?
Re1 S2 Re2 65.46(8) . 5 ?
Re2 S2 Re2 65.10(9) 2 5 ?
Re2 S3 Re2 64.99(6) 2 . ?
Re2 S3 Re1 65.31(6) 2 . ?
Re2 S3 Re1 65.09(7) . . ?
C1 N10 C2 116.2(9) . . ?
C1 N10 Re2 122.5(7) . . ?
C2 N10 Re2 121.2(7) . . ?
N10 C1 C5 123.6(11) . . ?
N10 C2 C3 122.5(11) . . ?
C4 C3 C2 121.1(11) . . ?
C3 C4 C5 115.5(10) . . ?
C3 C4 C6 121.7(11) . . ?
C5 C4 C6 122.8(12) . . ?
C4 C5 C1 121.1(11) . . ?
C10 C6 C12 140(2) . . ?
C10 C6 C8 106(2) . . ?
C12 C6 C8 58(2) . . ?
C10 C6 C11 58(2) . . ?
C12 C6 C11 104(2) . . ?
C8 C6 C11 135(2) . . ?
C10 C6 C9 109(2) . . ?
C12 C6 C9 55(2) . . ?
C8 C6 C9 109(2) . . ?
C11 C6 C9 52.9(19) . . ?
C10 C6 C4 111.6(18) . . ?
C12 C6 C4 108.8(19) . . ?
C8 C6 C4 113.3(18) . . ?
C11 C6 C4 111.9(18) . . ?
C9 C6 C4 107.2(18) . . ?
C10 C6 C7 63(2) . . ?
C12 C6 C7 107(2) . . ?
C8 C6 C7 50(2) . . ?
C11 C6 C7 118(2) . . ?
C9 C6 C7 146(2) . . ?
C4 C6 C7 106.6(18) . . ?
C8 C7 C6 63(3) . . ?
C8 C7 C10 112(4) . . ?
C6 C7 C10 56(2) . . ?
C7 C8 C12 126(4) . . ?
C7 C8 C6 66(3) . . ?
C12 C8 C6 60(2) . . ?
C11 C9 C12 119(4) . . ?
C11 C9 C6 63(2) . . ?
C12 C9 C6 61(2) . . ?
C11 C10 C6 63(2) . . ?
C11 C10 C7 121(4) . . ?
C6 C10 C7 61(2) . . ?
C9 C11 C10 120(4) . . ?
C9 C11 C6 64(2) . . ?
C10 C11 C6 59(2) . . ?
C9 C12 C8 121(4) . . ?
C9 C12 C6 64(2) . . ?
C8 C12 C6 62(2) . . ?

# Attachment 'CCDC_695752.cif'

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2007-03-09 at 14:41:37
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.2
# Request file : c:\wingx\files\cifdoc.dat
# CIF files read : squiz absorb import dreduc

#------------------ SeCTION 1. GLOBAL INFORMATION ---------------------------#

data_squiz
_database_code_depnum_ccdc_archive 'CCDC 695752'

_audit_creation_date             2007-03-09T14:41:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C36 H54 N4 O2 Re6 Se8'
_chemical_formula_sum            'C36 H54 N4 O2 Re6 Se8'
_chemical_formula_weight         2296.5

#------------------ UNIT CELL INFORMATION -----------------------------------#
_symmetry_cell_Setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.7088(6)
_cell_length_b                   18.09380(5)
_cell_length_c                   9.6298(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.340(2)
_cell_angle_gamma                90
_cell_volume                     3075.86(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_uSed    18523
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.485

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       paralelogram
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.041
_exptl_crystal_density_diffrn    2.48
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2018
_exptl_absorpt_coefficient_mu    16.519
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2002).SADABS version 2.03.Bruker AXS Inc., Madison,
Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.2306
_exptl_absorpt_correction_T_max  0.3594
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 445 149 ' '
2 0.000 0.500 0.000 445 149 ' '
_platon_squeeze_details          
;
;
#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            19626
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             3691
_reflns_number_gt                2358
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USeD ----------------------------------#

_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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details          
;
The structure contains large accesible voids. Indeed, a squeeze proceedure has
been used in order to remove electronic density peaks from solvent molecules.
H atoms from terbuthyl pyridine moieties were located using idealized geometry
and were refined using riding model. H from hydoxy group of the asymetric unit
was not generated owing to the sp3 hybridization of O that imply a random
distribution of H atoms on several positions. These positions are located on
the circle that can be generated by rotation of OH group aound the Re-O bonds.
;
_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^)+(0.0322P)^2^+16.6431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3691
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0867
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.395

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_asSembly
Re1 Re 0.09965(3) 0 0.00153(5) 0.02342(14) Uani 1 d S . .
Re2 Re 0.02427(2) 0.072304(18) 0.14407(3) 0.02135(11) Uani 1 d . . .
Se1 Se 0.14144(8) 0 0.27931(14) 0.0300(3) Uani 1 d S . .
Se2 Se 0.04907(8) 0 -0.27636(14) 0.0282(3) Uani 1 d S . .
Se3 Se 0.09481(6) 0.13968(5) -0.00024(10) 0.0299(2) Uani 1 d . . .
O1 O 0.2136(6) 0 0.0037(10) 0.041(2) Uani 1 d S . .
N10 N 0.0560(5) 0.1579(4) 0.3157(8) 0.0308(19) Uani 1 d . . .
C1 C 0.0601(7) 0.2293(5) 0.2861(11) 0.043(3) Uani 1 d . . .
H1 H 0.0429 0.2442 0.1882 0.051 Uiso 1 calc R . .
C2 C 0.0824(7) 0.1382(6) 0.4603(10) 0.040(3) Uani 1 d . . .
H2 H 0.0808 0.0888 0.4861 0.048 Uiso 1 calc R . .
C3 C 0.1119(7) 0.1910(6) 0.5709(10) 0.043(3) Uani 1 d . . .
H3 H 0.1284 0.1756 0.6686 0.052 Uiso 1 calc R . .
C4 C 0.1174(6) 0.2638(6) 0.5415(11) 0.042(3) Uani 1 d . . .
C5 C 0.0889(7) 0.2826(6) 0.3935(12) 0.057(4) Uani 1 d . . .
H5 H 0.089 0.3319 0.366 0.069 Uiso 1 calc R . .
C6 C 0.1557(9) 0.3201(7) 0.6545(15) 0.067(4) Uani 1 d . . .
C7 C 0.2339(13) 0.3316(11) 0.6472(19) 0.157(6) Uani 1 d . . .
H7A H 0.2303 0.349 0.5509 0.236 Uiso 1 calc R . .
H7B H 0.2611 0.2857 0.6665 0.236 Uiso 1 calc R . .
H7C H 0.2602 0.3675 0.7195 0.236 Uiso 1 calc R . .
C8 C 0.1700(13) 0.2952(11) 0.803(2) 0.157(6) Uani 1 d . . .
H8A H 0.1948 0.3337 0.8702 0.236 Uiso 1 calc R . .
H8B H 0.2019 0.2523 0.8209 0.236 Uiso 1 calc R . .
H8C H 0.1229 0.283 0.8168 0.236 Uiso 1 calc R . .
C9 C 0.1092(13) 0.3879(11) 0.6410(19) 0.157(6) Uani 1 d . . .
H9A H 0.0979 0.4081 0.5439 0.236 Uiso 1 calc R . .
H9B H 0.1368 0.4236 0.7124 0.236 Uiso 1 calc R . .
H9C H 0.0628 0.3758 0.658 0.236 Uiso 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 0.0199(3) 0.0274(3) 0.0229(3) 0 0.0069(2) 0
Re2 0.0242(2) 0.02037(18) 0.01799(17) -0.00119(14) 0.00496(14) -0.00084(17)
Se1 0.0267(8) 0.0323(7) 0.0252(7) 0 0.0008(6) 0
Se2 0.0346(8) 0.0305(7) 0.0234(7) 0 0.0149(6) 0
Se3 0.0335(6) 0.0280(5) 0.0280(5) -0.0001(3) 0.0099(4) -0.0102(4)
O1 0.038(6) 0.036(5) 0.044(6) 0 0.009(5) 0
N10 0.042(5) 0.029(4) 0.019(4) 0.000(3) 0.007(4) 0.000(4)
C1 0.062(8) 0.026(5) 0.037(6) 0.000(4) 0.011(5) 0.001(5)
C2 0.058(8) 0.042(6) 0.028(5) -0.001(4) 0.023(5) -0.008(5)
C3 0.058(8) 0.047(6) 0.025(5) -0.011(4) 0.013(5) -0.015(6)
C4 0.047(7) 0.043(6) 0.042(6) -0.022(5) 0.023(5) -0.023(5)
C5 0.084(10) 0.032(6) 0.050(7) -0.001(5) 0.014(7) -0.019(6)
C6 0.080(11) 0.051(8) 0.067(9) -0.035(6) 0.020(8) -0.043(7)
C7 0.195(15) 0.150(11) 0.109(9) -0.067(8) 0.027(10) -0.089(11)
C8 0.195(15) 0.150(11) 0.109(9) -0.067(8) 0.027(10) -0.089(11)
C9 0.195(15) 0.150(11) 0.109(9) -0.067(8) 0.027(10) -0.089(11)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
Re1 O1 2.125(10) . ?
Re1 Se2 2.5257(14) . ?
Re1 Se1 2.5262(14) . ?
Re1 Se3 2.5288(10) 6 ?
Re1 Se3 2.5288(10) . ?
Re1 Re2 2.6205(6) 6 ?
Re1 Re2 2.6205(6) . ?
Re1 Re2 2.6266(5) 5 ?
Re1 Re2 2.6266(5) 2 ?
Re2 N10 2.198(7) . ?
Re2 Se1 2.5143(13) . ?
Re2 Se3 2.5147(10) 2 ?
Re2 Se3 2.5246(10) . ?
Re2 Se2 2.5248(13) 5 ?
Re2 Re2 2.6165(6) 6 ?
Re2 Re2 2.6183(6) 2 ?
Re2 Re1 2.6266(5) 5 ?
Se1 Re2 2.5143(13) 6 ?
Se2 Re2 2.5248(13) 2 ?
Se2 Re2 2.5248(13) 5 ?
Se3 Re2 2.5147(10) 2 ?
N10 C1 1.331(11) . ?
N10 C2 1.362(11) . ?
C1 C5 1.387(13) . ?
C2 C3 1.401(13) . ?
C3 C4 1.359(14) . ?
C4 C5 1.388(14) . ?
C4 C6 1.489(13) . ?
C6 C8 1.44(2) . ?
C6 C9 1.48(2) . ?
C6 C7 1.50(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 Se2 91.9(3) . . ?
O1 Re1 Se1 91.8(3) . . ?
Se2 Re1 Se1 176.28(5) . . ?
O1 Re1 Se3 91.93(3) . 6 ?
Se2 Re1 Se3 89.59(2) . 6 ?
Se1 Re1 Se3 90.28(2) . 6 ?
O1 Re1 Se3 91.93(3) . . ?
Se2 Re1 Se3 89.59(2) . . ?
Se1 Re1 Se3 90.28(2) . . ?
Se3 Re1 Se3 176.08(5) 6 . ?
O1 Re1 Re2 134.99(18) . 6 ?
Se2 Re1 Re2 118.50(3) . 6 ?
Se1 Re1 Re2 58.45(3) . 6 ?
Se3 Re1 Re2 58.69(2) 6 6 ?
Se3 Re1 Re2 118.57(3) . 6 ?
O1 Re1 Re2 134.99(18) . . ?
Se2 Re1 Re2 118.50(3) . . ?
Se1 Re1 Re2 58.45(3) . . ?
Re2 Re1 Re2 59.899(19) 6 . ?
O1 Re1 Re2 135.27(18) . 5 ?
Se2 Re1 Re2 58.65(3) . 5 ?
Se1 Re1 Re2 118.31(4) . 5 ?
Re2 Re1 Re2 59.867(16) 6 5 ?
Re2 Re1 Re2 89.731(19) . 5 ?
O1 Re1 Re2 135.27(18) . 2 ?
Se2 Re1 Re2 58.65(3) . 2 ?
Se1 Re1 Re2 118.31(4) . 2 ?
Se3 Re1 Re2 118.09(3) 6 2 ?
Se3 Re1 Re2 58.35(2) . 2 ?
Re2 Re1 Re2 89.731(19) 6 2 ?
Re2 Re1 Re2 59.867(16) . 2 ?
Re2 Re1 Re2 59.746(18) 5 2 ?
N10 Re2 Se1 90.3(2) . . ?
N10 Re2 Se3 92.4(2) . 2 ?
Se1 Re2 Se3 177.29(3) . 2 ?
N10 Re2 Se3 90.8(2) . . ?
Se1 Re2 Se3 90.65(4) . . ?
Se3 Re2 Se3 89.54(4) 2 . ?
N10 Re2 Se2 92.4(2) . 5 ?
Se1 Re2 Se2 89.73(4) . 5 ?
Se3 Re2 Se2 89.93(4) 2 5 ?
Se3 Re2 Se2 176.78(3) . 5 ?
N10 Re2 Re2 134.79(19) . 6 ?
Se1 Re2 Re2 58.646(18) . 6 ?
Se3 Re2 Re2 119.00(2) 2 6 ?
Se3 Re2 Re2 118.87(2) . 6 ?
Se2 Re2 Re2 58.791(18) 5 6 ?
N10 Re2 Re2 135.18(19) . 2 ?
Se1 Re2 Re2 119.06(4) . 2 ?
Se3 Re2 Re2 58.88(2) 2 2 ?
Se3 Re2 Re2 58.51(2) . 2 ?
Se2 Re2 Re2 118.62(4) 5 2 ?
Re2 Re2 Re2 90 6 2 ?
N10 Re2 Re1 133.4(2) . . ?
Se1 Re2 Re1 58.90(3) . . ?
Se3 Re2 Re1 119.06(3) 2 . ?
Se3 Re2 Re1 58.84(2) . . ?
Se2 Re2 Re1 118.83(2) 5 . ?
Re2 Re2 Re1 60.050(9) 6 . ?
Re2 Re2 Re1 60.182(16) 2 . ?
N10 Re2 Re1 136.3(2) . 5 ?
Se1 Re2 Re1 118.77(2) . 5 ?
Se3 Re2 Re1 58.88(2) 2 5 ?
Se3 Re2 Re1 118.46(3) . 5 ?
Se2 Re2 Re1 58.68(3) 5 5 ?
Re2 Re2 Re1 60.127(9) 6 5 ?
Re2 Re2 Re1 59.951(16) 2 5 ?
Re1 Re2 Re1 90.269(19) . 5 ?
Re2 Se1 Re2 62.71(4) 6 . ?
Re2 Se1 Re1 62.65(3) 6 . ?
Re2 Se1 Re1 62.65(3) . . ?
Re2 Se2 Re2 62.42(4) 2 5 ?
Re2 Se2 Re1 62.67(3) 2 . ?
Re2 Se2 Re1 62.67(3) 5 . ?
Re2 Se3 Re2 62.61(3) 2 . ?
Re2 Se3 Re1 62.77(3) 2 . ?
Re2 Se3 Re1 62.47(3) . . ?
C1 N10 C2 116.5(8) . . ?
C1 N10 Re2 122.9(6) . . ?
C2 N10 Re2 120.0(6) . . ?
N10 C1 C5 123.5(9) . . ?
N10 C2 C3 121.1(9) . . ?
C4 C3 C2 122.8(9) . . ?
C3 C4 C5 114.9(9) . . ?
C3 C4 C6 124.2(11) . . ?
C5 C4 C6 120.8(11) . . ?
C1 C5 C4 121.2(10) . . ?
C8 C6 C9 104.9(15) . . ?
C8 C6 C4 113.5(12) . . ?
C9 C6 C4 112.0(13) . . ?
C8 C6 C7 103.1(15) . . ?
C9 C6 C7 115.7(14) . . ?
C4 C6 C7 107.5(12) . . ?

# Attachment 'CCDC_695753.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2008-07-17 at 14:38:40
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : f:\progs\wingx\files\archive.dat
# CIF files read : job struct

data_job
_database_code_depnum_ccdc_archive 'CCDC 695753'

_audit_creation_date             2008-07-17T14:38:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

_publ_section_title_footnote     
;
?
;

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C56 H74 N4 O10 Re6 S8, 6(C H2 Cl2)'
_chemical_formula_sum            'C62 H86 Cl12 N4 O10 Re6 S8'
_chemical_formula_weight         2846.43
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9903(5)
_cell_length_b                   14.8782(7)
_cell_length_c                   16.7235(8)
_cell_angle_alpha                80.500(2)
_cell_angle_beta                 78.853(3)
_cell_angle_gamma                89.977(3)
_cell_volume                     2163.48(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7488
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.39
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1348
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_T_max  0.488

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_number            36599
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_reflns_number_total             9829
_reflns_number_gt                8304
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART, 2006'
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0726P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9829
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.181
_refine_diff_density_min         -4.592
_refine_diff_density_rms         0.349

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.66980(3) 0.495820(17) -0.080015(14) 0.01030(8) Uani 1 d . . .
Re2 Re 0.60118(3) 0.578211(17) 0.046552(14) 0.01108(9) Uani 1 d . . .
Re3 Re 0.43459(3) 0.597680(17) -0.065765(14) 0.01099(9) Uani 1 d . . .
S6 S 0.69157(19) 0.65914(11) -0.09153(9) 0.0139(3) Uani 1 d . . .
Cl21 Cl 0.4531(3) 0.96957(17) -0.13889(14) 0.0537(7) Uani 1 d . . .
S8 S 0.81130(19) 0.47777(11) 0.03005(9) 0.0122(3) Uani 1 d . . .
Cl22 Cl 0.6447(4) 0.89021(17) -0.02400(14) 0.0565(7) Uani 1 d . . .
Cl11 Cl 0.7921(3) 0.64754(17) -0.36021(16) 0.0508(6) Uani 1 d . . .
Cl3 Cl 0.5226(4) 1.0715(2) -0.34981(16) 0.0715(9) Uani 1 d . . .
Cl12 Cl 0.9245(3) 0.73474(16) -0.53069(15) 0.0501(6) Uani 1 d . . .
Cl32 Cl 0.6360(4) 1.2587(2) -0.36227(19) 0.0819(11) Uani 1 d . . .
N16 N 0.8738(6) 0.4935(3) -0.1776(3) 0.0123(11) Uani 1 d . . .
O17 O 0.3689(5) 0.7061(3) -0.1456(3) 0.0174(10) Uani 1 d . . .
O18 O 0.4058(6) 0.8554(4) -0.4412(3) 0.0275(12) Uani 1 d . . .
N20 N 0.7278(7) 0.6719(4) 0.0985(3) 0.0160(12) Uani 1 d . . .
O22 O -0.0974(6) 0.8990(3) -0.3194(3) 0.0227(11) Uani 1 d . . .
O23 O 0.1380(6) 0.7390(4) -0.0785(3) 0.0300(13) Uani 1 d . . .
O26 O 0.1260(6) 0.9131(3) -0.4513(3) 0.0233(11) Uani 1 d . . .
C29 C 0.6613(8) 0.7166(5) 0.1603(4) 0.0190(15) Uani 1 d . . .
H29 H 0.5574 0.703 0.1841 0.023 Uiso 1 calc R . .
C30 C 0.9578(8) 0.7550(5) 0.0944(4) 0.0210(16) Uani 1 d . . .
H30 H 1.0621 0.7662 0.0704 0.025 Uiso 1 calc R . .
C31 C 1.1155(8) 0.5582(5) -0.2511(4) 0.0189(15) Uani 1 d . . .
H31 H 1.1967 0.6004 -0.2545 0.023 Uiso 1 calc R . .
C32 C 0.8756(8) 0.6915(5) 0.0669(4) 0.0194(15) Uani 1 d . . .
H32 H 0.9255 0.6609 0.0242 0.023 Uiso 1 calc R . .
C35 C 1.1942(9) 0.5149(5) -0.4648(4) 0.0271(18) Uani 1 d . . .
H35A H 1.1384 0.5713 -0.4723 0.041 Uiso 1 calc R . .
H35B H 1.1259 0.4625 -0.4614 0.041 Uiso 1 calc R . .
H35C H 1.2786 0.516 -0.5119 0.041 Uiso 1 calc R . .
C36 C 1.0028(9) 0.4394(5) -0.2985(4) 0.0252(17) Uani 1 d . . .
H36 H 1.0043 0.3974 -0.3358 0.03 Uiso 1 calc R . .
C37 C 0.2119(8) 0.7920(4) -0.2233(4) 0.0177(14) Uani 1 d . . .
C38 C 1.2568(8) 0.5070(5) -0.3841(4) 0.0202(15) Uani 1 d . . .
C39 C 0.7365(8) 0.7805(5) 0.1904(4) 0.0192(15) Uani 1 d . . .
H39 H 0.6851 0.8097 0.2337 0.023 Uiso 1 calc R . .
C40 C 0.8919(9) 0.8019(5) 0.1557(4) 0.0199(15) Uani 1 d . . .
C41 C 0.0656(8) 0.8229(4) -0.2285(4) 0.0175(14) Uani 1 d . . .
H41 H -0.0134 0.8154 -0.1809 0.021 Uiso 1 calc R . .
C42 C 1.3439(9) 0.4204(5) -0.3704(4) 0.0274(17) Uani 1 d . . .
H42A H 1.4303 0.4213 -0.4163 0.041 Uiso 1 calc R . .
H42B H 1.277 0.3674 -0.3674 0.041 Uiso 1 calc R . .
H42C H 1.3807 0.4163 -0.3185 0.041 Uiso 1 calc R . .
C43 C 0.0393(8) 0.8651(4) -0.3056(4) 0.0187(15) Uani 1 d . . .
C44 C 0.9893(8) 0.5527(5) -0.1862(4) 0.0179(14) Uani 1 d . . .
H44 H 0.986 0.5926 -0.147 0.021 Uiso 1 calc R . .
C45 C 0.8811(8) 0.4372(4) -0.2328(4) 0.0186(15) Uani 1 d . . .
H45 H 0.8001 0.3941 -0.2268 0.022 Uiso 1 calc R . .
C46 C 0.1565(8) 0.8762(4) -0.3747(4) 0.0182(15) Uani 1 d . . .
C47 C 0.8988(12) 0.9060(7) 0.2604(6) 0.050(3) Uani 1 d . . .
H47A H 0.9596 0.9539 0.274 0.074 Uiso 1 calc R . .
H47B H 0.8847 0.8536 0.3054 0.074 Uiso 1 calc R . .
H47C H 0.7997 0.9295 0.2529 0.074 Uiso 1 calc R . .
C48 C 0.2386(8) 0.7420(5) -0.1410(4) 0.0201(15) Uani 1 d . . .
C49 C 1.1223(8) 0.5024(5) -0.3102(4) 0.0186(15) Uani 1 d . . .
C52 C 0.3025(8) 0.8438(5) -0.3681(4) 0.0196(15) Uani 1 d . . .
C53 C 0.3298(8) 0.8019(5) -0.2921(4) 0.0188(15) Uani 1 d . . .
H53 H 0.4275 0.7802 -0.287 0.023 Uiso 1 calc R . .
C55 C 0.5517(9) 0.8177(5) -0.4386(4) 0.0298(18) Uani 1 d . . .
H55A H 0.6156 0.8298 -0.494 0.045 Uiso 1 calc R . .
H55B H 0.5399 0.7518 -0.4194 0.045 Uiso 1 calc R . .
H55C H 0.5996 0.8459 -0.4004 0.045 Uiso 1 calc R . .
C57 C 0.9793(9) 0.8769(5) 0.1819(4) 0.0270(18) Uani 1 d . . .
C58 C -0.2229(9) 0.8813(5) -0.2533(4) 0.0274(17) Uani 1 d . . .
H58A H -0.3128 0.909 -0.2708 0.041 Uiso 1 calc R . .
H58B H -0.202 0.9073 -0.2063 0.041 Uiso 1 calc R . .
H58C H -0.241 0.8153 -0.237 0.041 Uiso 1 calc R . .
C59 C 0.9261(11) 0.7281(6) -0.4241(6) 0.044(2) Uani 1 d . . .
H59A H 1.0287 0.7117 -0.4144 0.052 Uiso 1 calc R . .
H59B H 0.905 0.7888 -0.4085 0.052 Uiso 1 calc R . .
C60 C 1.3628(9) 0.5900(5) -0.3916(4) 0.0266(17) Uani 1 d . . .
H60A H 1.3063 0.6459 -0.4002 0.04 Uiso 1 calc R . .
H60B H 1.447 0.5902 -0.4386 0.04 Uiso 1 calc R . .
H60C H 1.4028 0.5868 -0.3407 0.04 Uiso 1 calc R . .
C61 C 0.1808(10) 1.0063(5) -0.4779(5) 0.0307(18) Uani 1 d . . .
H61A H 0.1568 1.0292 -0.5322 0.046 Uiso 1 calc R . .
H61B H 0.2909 1.0094 -0.4818 0.046 Uiso 1 calc R . .
H61C H 0.1319 1.0437 -0.4379 0.046 Uiso 1 calc R . .
C62 C 0.9993(14) 0.9589(6) 0.1114(6) 0.056(3) Uani 1 d . . .
H62A H 1.0555 1.0083 0.1259 0.084 Uiso 1 calc R . .
H62B H 0.8995 0.98 0.1027 0.084 Uiso 1 calc R . .
H62C H 1.0557 0.9408 0.0606 0.084 Uiso 1 calc R . .
S S 0.50375(19) 0.51289(11) -0.17928(9) 0.0136(3) Uani 1 d . . .
C101 C 1.1355(11) 0.8433(7) 0.1942(6) 0.051(3) Uani 1 d . . .
H10A H 1.1915 0.8916 0.2105 0.077 Uiso 1 calc R . .
H10B H 1.192 0.8276 0.1424 0.077 Uiso 1 calc R . .
H10C H 1.1232 0.7893 0.2376 0.077 Uiso 1 calc R . .
S11 S 0.3754(2) 0.66724(11) 0.05731(9) 0.0142(3) Uani 1 d . . .
C121 C 0.6799(11) 1.1460(7) -0.3799(6) 0.053(3) Uani 1 d . . .
H12A H 0.7214 1.1476 -0.4394 0.064 Uiso 1 calc R . .
H12B H 0.7592 1.1229 -0.3488 0.064 Uiso 1 calc R . .
C111 C 0.4650(13) 0.8898(7) -0.0528(6) 0.058(3) Uani 1 d . . .
H11A H 0.4429 0.8284 -0.064 0.069 Uiso 1 calc R . .
H11B H 0.3865 0.9018 -0.0058 0.069 Uiso 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 0.00928(15) 0.01366(14) 0.00616(12) -0.00077(9) 0.00215(10) -0.00039(11)
Re2 0.01025(16) 0.01433(14) 0.00732(13) -0.00203(9) 0.00175(10) -0.00140(11)
Re3 0.01048(16) 0.01389(14) 0.00667(12) 0.00008(9) 0.00151(10) 0.00002(11)
S6 0.0123(9) 0.0153(8) 0.0118(7) -0.0003(6) 0.0015(6) -0.0008(7)
Cl21 0.0625(18) 0.0503(14) 0.0409(12) -0.0015(10) 0.0028(12) 0.0159(13)
S8 0.0113(8) 0.0156(8) 0.0092(7) -0.0027(5) -0.0005(6) -0.0002(6)
Cl22 0.087(2) 0.0474(14) 0.0392(12) -0.0110(10) -0.0182(13) 0.0036(14)
Cl11 0.0515(16) 0.0448(13) 0.0563(14) 0.0044(11) -0.0220(12) 0.0058(12)
Cl3 0.071(2) 0.087(2) 0.0369(13) 0.0151(12) 0.0141(13) 0.0313(17)
Cl12 0.0602(17) 0.0422(13) 0.0514(13) -0.0190(10) -0.0104(12) 0.0058(12)
Cl32 0.083(2) 0.084(2) 0.0636(18) -0.0020(15) 0.0134(16) 0.0438(19)
N16 0.012(3) 0.015(3) 0.008(2) 0.0021(19) -0.001(2) 0.000(2)
O17 0.016(3) 0.020(2) 0.013(2) 0.0049(17) 0.0008(18) 0.000(2)
O18 0.019(3) 0.042(3) 0.016(2) 0.002(2) 0.004(2) 0.004(2)
N20 0.017(3) 0.018(3) 0.010(2) -0.003(2) 0.003(2) -0.007(2)
O22 0.023(3) 0.021(3) 0.021(2) 0.0012(19) -0.002(2) 0.002(2)
O23 0.033(3) 0.034(3) 0.017(2) 0.003(2) 0.002(2) 0.005(3)
O26 0.026(3) 0.024(3) 0.016(2) 0.0027(19) -0.002(2) 0.001(2)
C29 0.017(4) 0.023(4) 0.017(3) -0.006(3) 0.000(3) 0.000(3)
C30 0.012(4) 0.028(4) 0.022(3) -0.009(3) 0.004(3) -0.006(3)
C31 0.009(4) 0.024(4) 0.020(3) -0.005(3) 0.006(3) -0.003(3)
C32 0.018(4) 0.023(4) 0.016(3) -0.010(3) 0.005(3) 0.002(3)
C35 0.032(5) 0.033(4) 0.014(3) -0.006(3) 0.001(3) 0.004(4)
C36 0.029(5) 0.029(4) 0.017(3) -0.013(3) 0.005(3) 0.001(3)
C37 0.023(4) 0.016(3) 0.015(3) -0.003(2) -0.005(3) -0.002(3)
C38 0.022(4) 0.023(4) 0.015(3) -0.008(3) 0.004(3) -0.003(3)
C39 0.020(4) 0.021(3) 0.017(3) -0.007(3) 0.002(3) -0.003(3)
C40 0.027(4) 0.020(3) 0.014(3) -0.006(3) -0.004(3) -0.001(3)
C41 0.018(4) 0.015(3) 0.020(3) -0.006(2) -0.001(3) 0.001(3)
C42 0.023(4) 0.031(4) 0.023(4) 0.001(3) 0.004(3) 0.001(3)
C43 0.023(4) 0.014(3) 0.021(3) -0.005(2) -0.007(3) 0.001(3)
C44 0.014(4) 0.023(4) 0.015(3) -0.005(3) 0.002(3) 0.002(3)
C45 0.014(4) 0.017(3) 0.021(3) -0.002(3) 0.005(3) -0.006(3)
C46 0.022(4) 0.018(3) 0.015(3) -0.001(2) -0.007(3) -0.002(3)
C47 0.057(7) 0.053(6) 0.042(5) -0.031(5) 0.000(5) -0.011(5)
C48 0.023(4) 0.023(4) 0.015(3) -0.001(3) -0.004(3) -0.001(3)
C49 0.017(4) 0.022(4) 0.013(3) -0.003(2) 0.004(3) -0.002(3)
C52 0.018(4) 0.025(4) 0.012(3) 0.002(2) 0.001(3) -0.007(3)
C53 0.016(4) 0.022(4) 0.017(3) 0.001(3) -0.002(3) -0.002(3)
C55 0.025(5) 0.034(4) 0.025(4) 0.001(3) 0.003(3) -0.002(4)
C57 0.030(5) 0.025(4) 0.025(4) -0.010(3) 0.000(3) -0.011(4)
C58 0.019(4) 0.039(5) 0.023(4) -0.001(3) -0.004(3) 0.004(4)
C59 0.036(6) 0.039(5) 0.063(6) -0.024(4) -0.012(5) 0.000(4)
C60 0.022(4) 0.038(4) 0.016(3) -0.004(3) 0.003(3) -0.005(4)
C61 0.037(5) 0.026(4) 0.026(4) 0.004(3) -0.006(3) -0.001(4)
C62 0.081(9) 0.044(6) 0.041(5) -0.003(4) -0.012(5) -0.025(6)
S 0.0119(9) 0.0214(8) 0.0070(6) -0.0024(6) -0.0005(6) 0.0021(7)
C101 0.051(7) 0.049(6) 0.070(7) -0.038(5) -0.026(5) 0.001(5)
S11 0.0141(9) 0.0155(8) 0.0119(7) -0.0022(6) 0.0002(6) 0.0008(7)
C121 0.037(6) 0.096(8) 0.033(5) -0.026(5) -0.010(4) 0.032(6)
C111 0.071(8) 0.044(6) 0.051(6) 0.005(4) -0.003(5) -0.016(6)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Re1 N16 2.210(5) . ?
Re1 S6 2.4107(16) . ?
Re1 S8 2.4125(16) . ?
Re1 S11 2.4150(16) 2_665 ?
Re1 S 2.4223(16) . ?
Re1 Re2 2.5912(3) . ?
Re1 Re2 2.5948(4) 2_665 ?
Re1 Re3 2.5974(4) . ?
Re1 Re3 2.5993(3) 2_665 ?
Re2 N20 2.186(5) . ?
Re2 S6 2.4084(15) . ?
Re2 S8 2.4105(17) . ?
Re2 S11 2.4171(17) . ?
Re2 S 2.4192(15) 2_665 ?
Re2 Re1 2.5948(4) 2_665 ?
Re2 Re3 2.5958(4) 2_665 ?
Re2 Re3 2.6005(4) . ?
Re3 O17 2.080(5) . ?
Re3 S8 2.4029(16) 2_665 ?
Re3 S6 2.4179(17) . ?
Re3 S11 2.4227(15) . ?
Re3 S 2.4321(15) . ?
Re3 Re2 2.5958(4) 2_665 ?
Re3 Re1 2.5993(3) 2_665 ?
Cl21 C111 1.728(10) . ?
S8 Re3 2.4029(16) 2_665 ?
Cl22 C111 1.773(12) . ?
Cl11 C59 1.763(9) . ?
Cl3 C121 1.738(11) . ?
Cl12 C59 1.772(9) . ?
Cl32 C121 1.782(10) . ?
N16 C44 1.333(8) . ?
N16 C45 1.340(8) . ?
O17 C48 1.281(9) . ?
O18 C52 1.371(7) . ?
O18 C55 1.432(9) . ?
N20 C32 1.345(8) . ?
N20 C29 1.363(8) . ?
O22 C43 1.374(9) . ?
O22 C58 1.409(8) . ?
O23 C48 1.237(8) . ?
O26 C46 1.385(8) . ?
O26 C61 1.441(8) . ?
C29 C39 1.379(9) . ?
C29 H29 0.95 . ?
C30 C40 1.374(9) . ?
C30 C32 1.387(9) . ?
C30 H30 0.95 . ?
C31 C49 1.386(9) . ?
C31 C44 1.402(8) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C35 C38 1.547(10) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C45 1.389(9) . ?
C36 C49 1.390(10) . ?
C36 H36 0.95 . ?
C37 C53 1.392(9) . ?
C37 C41 1.407(10) . ?
C37 C48 1.516(9) . ?
C38 C42 1.516(10) . ?
C38 C60 1.534(9) . ?
C38 C49 1.545(9) . ?
C39 C40 1.420(10) . ?
C39 H39 0.95 . ?
C40 C57 1.533(9) . ?
C41 C43 1.401(9) . ?
C41 H41 0.95 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C46 1.393(9) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 C52 1.416(10) . ?
C47 C57 1.501(10) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C52 C53 1.388(9) . ?
C53 H53 0.95 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C57 C101 1.530(13) . ?
C57 C62 1.535(12) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
S Re2 2.4192(15) 2_665 ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
S11 Re1 2.4150(16) 2_665 ?
C121 H12A 0.99 . ?
C121 H12B 0.99 . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?

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
N16 Re1 S6 92.06(14) . . ?
N16 Re1 S8 93.74(14) . . ?
S6 Re1 S8 89.88(5) . . ?
N16 Re1 S11 93.98(14) . 2_665 ?
S6 Re1 S11 173.97(5) . 2_665 ?
S8 Re1 S11 89.73(5) . 2_665 ?
N16 Re1 S 92.30(14) . . ?
S6 Re1 S 90.37(6) . . ?
S8 Re1 S 173.95(5) . . ?
S11 Re1 S 89.38(6) 2_665 . ?
N16 Re1 Re2 134.60(13) . . ?
S6 Re1 Re2 57.43(3) . . ?
S8 Re1 Re2 57.46(4) . . ?
S11 Re1 Re2 117.62(4) 2_665 . ?
S Re1 Re2 117.95(4) . . ?
N16 Re1 Re2 135.39(13) . 2_665 ?
S6 Re1 Re2 117.54(4) . 2_665 ?
S8 Re1 Re2 117.21(4) . 2_665 ?
S11 Re1 Re2 57.56(4) 2_665 2_665 ?
S Re1 Re2 57.53(4) . 2_665 ?
Re2 Re1 Re2 89.990(11) . 2_665 ?
N16 Re1 Re3 133.81(14) . . ?
S6 Re1 Re3 57.59(4) . . ?
S8 Re1 Re3 117.58(4) . . ?
S11 Re1 Re3 117.53(4) 2_665 . ?
S Re1 Re3 57.83(4) . . ?
Re2 Re1 Re3 60.158(10) . . ?
Re2 Re1 Re3 59.992(11) 2_665 . ?
N16 Re1 Re3 135.96(14) . 2_665 ?
S6 Re1 Re3 117.42(3) . 2_665 ?
S8 Re1 Re3 57.15(4) . 2_665 ?
S11 Re1 Re3 57.64(4) 2_665 2_665 ?
S Re1 Re3 117.61(4) . 2_665 ?
Re2 Re1 Re3 60.013(10) . 2_665 ?
Re2 Re1 Re3 60.088(10) 2_665 2_665 ?
Re3 Re1 Re3 90.228(11) . 2_665 ?
N20 Re2 S6 91.42(13) . . ?
N20 Re2 S8 92.12(16) . . ?
S6 Re2 S8 89.99(5) . . ?
N20 Re2 S11 94.10(16) . . ?
S6 Re2 S11 90.05(5) . . ?
S8 Re2 S11 173.78(5) . . ?
N20 Re2 S 94.25(13) . 2_665 ?
S6 Re2 S 174.34(5) . 2_665 ?
S8 Re2 S 89.94(5) . 2_665 ?
S11 Re2 S 89.41(5) . 2_665 ?
N20 Re2 Re1 133.10(13) . . ?
S6 Re2 Re1 57.52(4) . . ?
S8 Re2 Re1 57.54(4) . . ?
S11 Re2 Re1 117.61(4) . . ?
S Re2 Re1 118.00(4) 2_665 . ?
N20 Re2 Re1 136.88(13) . 2_665 ?
S6 Re2 Re1 117.58(4) . 2_665 ?
S8 Re2 Re1 117.25(4) . 2_665 ?
S11 Re2 Re1 57.48(4) . 2_665 ?
S Re2 Re1 57.65(4) 2_665 2_665 ?
Re1 Re2 Re1 90.010(11) . 2_665 ?
N20 Re2 Re3 135.15(15) . 2_665 ?
S6 Re2 Re3 117.64(4) . 2_665 ?
S8 Re2 Re3 57.22(4) . 2_665 ?
S11 Re2 Re3 117.51(4) . 2_665 ?
S Re2 Re3 57.89(4) 2_665 2_665 ?
Re1 Re2 Re3 60.148(9) . 2_665 ?
Re1 Re2 Re3 60.055(10) 2_665 2_665 ?
N20 Re2 Re3 134.55(15) . . ?
S6 Re2 Re3 57.57(4) . . ?
S8 Re2 Re3 117.54(4) . . ?
S11 Re2 Re3 57.60(4) . . ?
S Re2 Re3 117.68(4) 2_665 . ?
Re1 Re2 Re3 60.039(10) . . ?
Re1 Re2 Re3 60.042(10) 2_665 . ?
Re3 Re2 Re3 90.237(11) 2_665 . ?
O17 Re3 S8 94.54(13) . 2_665 ?
O17 Re3 S6 92.00(13) . . ?
S8 Re3 S6 173.46(5) 2_665 . ?
O17 Re3 S11 96.17(13) . . ?
S8 Re3 S11 89.77(5) 2_665 . ?
S6 Re3 S11 89.69(5) . . ?
O17 Re3 S 90.44(13) . . ?
S8 Re3 S 89.81(5) 2_665 . ?
S6 Re3 S 89.97(5) . . ?
S11 Re3 S 173.39(6) . . ?
O17 Re3 Re2 134.02(13) . 2_665 ?
S8 Re3 Re2 57.51(4) 2_665 2_665 ?
S6 Re3 Re2 117.23(4) . 2_665 ?
S11 Re3 Re2 117.16(4) . 2_665 ?
S Re3 Re2 57.41(4) . 2_665 ?
O17 Re3 Re1 132.10(12) . . ?
S8 Re3 Re1 117.42(4) 2_665 . ?
S6 Re3 Re1 57.32(4) . . ?
S11 Re3 Re1 117.16(4) . . ?
S Re3 Re1 57.47(4) . . ?
Re2 Re3 Re1 59.953(10) 2_665 . ?
O17 Re3 Re1 138.11(12) . 2_665 ?
S8 Re3 Re1 57.51(4) 2_665 2_665 ?
S6 Re3 Re1 117.05(4) . 2_665 ?
S11 Re3 Re1 57.36(4) . 2_665 ?
S Re3 Re1 117.21(4) . 2_665 ?
Re2 Re3 Re1 59.838(9) 2_665 2_665 ?
Re1 Re3 Re1 89.773(11) . 2_665 ?
O17 Re3 Re2 136.06(13) . . ?
S8 Re3 Re2 117.35(4) 2_665 . ?
S6 Re3 Re2 57.22(4) . . ?
S11 Re3 Re2 57.39(4) . . ?
S Re3 Re2 117.23(4) . . ?
Re2 Re3 Re2 89.763(11) 2_665 . ?
Re1 Re3 Re2 59.802(10) . . ?
Re1 Re3 Re2 59.869(10) 2_665 . ?
Re2 S6 Re1 65.05(4) . . ?
Re2 S6 Re3 65.21(4) . . ?
Re1 S6 Re3 65.09(4) . . ?
Re3 S8 Re2 65.27(4) 2_665 . ?
Re3 S8 Re1 65.34(4) 2_665 . ?
Re2 S8 Re1 64.99(4) . . ?
C44 N16 C45 118.0(5) . . ?
C44 N16 Re1 120.5(4) . . ?
C45 N16 Re1 121.3(4) . . ?
C48 O17 Re3 128.1(4) . . ?
C52 O18 C55 116.6(6) . . ?
C32 N20 C29 116.8(6) . . ?
C32 N20 Re2 120.4(4) . . ?
C29 N20 Re2 122.6(5) . . ?
C43 O22 C58 117.3(5) . . ?
C46 O26 C61 112.5(5) . . ?
N20 C29 C39 123.7(6) . . ?
N20 C29 H29 118.2 . . ?
C39 C29 H29 118.2 . . ?
C40 C30 C32 121.6(6) . . ?
C40 C30 H30 119.2 . . ?
C32 C30 H30 119.2 . . ?
C49 C31 C44 120.3(6) . . ?
C49 C31 H31 119.8 . . ?
C44 C31 H31 119.8 . . ?
N20 C32 C30 122.3(6) . . ?
N20 C32 H32 118.8 . . ?
C30 C32 H32 118.8 . . ?
C38 C35 H35A 109.5 . . ?
C38 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C38 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C45 C36 C49 120.6(6) . . ?
C45 C36 H36 119.7 . . ?
C49 C36 H36 119.7 . . ?
C53 C37 C41 122.1(6) . . ?
C53 C37 C48 119.4(7) . . ?
C41 C37 C48 118.4(6) . . ?
C42 C38 C60 109.5(7) . . ?
C42 C38 C49 107.6(6) . . ?
C60 C38 C49 111.8(5) . . ?
C42 C38 C35 111.0(6) . . ?
C60 C38 C35 108.0(6) . . ?
C49 C38 C35 108.9(6) . . ?
C29 C39 C40 119.1(6) . . ?
C29 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C30 C40 C39 116.4(6) . . ?
C30 C40 C57 121.7(6) . . ?
C39 C40 C57 121.7(6) . . ?
C43 C41 C37 118.4(6) . . ?
C43 C41 H41 120.8 . . ?
C37 C41 H41 120.8 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O22 C43 C46 115.3(6) . . ?
O22 C43 C41 124.5(6) . . ?
C46 C43 C41 120.2(7) . . ?
N16 C44 C31 122.3(6) . . ?
N16 C44 H44 118.9 . . ?
C31 C44 H44 118.9 . . ?
N16 C45 C36 122.4(6) . . ?
N16 C45 H45 118.8 . . ?
C36 C45 H45 118.8 . . ?
O26 C46 C43 119.3(7) . . ?
O26 C46 C52 120.1(6) . . ?
C43 C46 C52 120.4(6) . . ?
C57 C47 H47A 109.5 . . ?
C57 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C57 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O23 C48 O17 127.1(7) . . ?
O23 C48 C37 119.6(7) . . ?
O17 C48 C37 113.3(6) . . ?
C31 C49 C36 116.3(6) . . ?
C31 C49 C38 122.5(6) . . ?
C36 C49 C38 121.1(6) . . ?
O18 C52 C53 125.4(7) . . ?
O18 C52 C46 114.7(6) . . ?
C53 C52 C46 119.9(6) . . ?
C52 C53 C37 119.1(7) . . ?
C52 C53 H53 120.5 . . ?
C37 C53 H53 120.5 . . ?
O18 C55 H55A 109.5 . . ?
O18 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O18 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C57 C101 108.5(7) . . ?
C47 C57 C40 113.1(6) . . ?
C101 C57 C40 109.6(6) . . ?
C47 C57 C62 109.2(8) . . ?
C101 C57 C62 109.2(8) . . ?
C40 C57 C62 107.1(7) . . ?
O22 C58 H58A 109.5 . . ?
O22 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O22 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl11 C59 Cl12 113.1(5) . . ?
Cl11 C59 H59A 109 . . ?
Cl12 C59 H59A 109 . . ?
Cl11 C59 H59B 109 . . ?
Cl12 C59 H59B 109 . . ?
H59A C59 H59B 107.8 . . ?
C38 C60 H60A 109.5 . . ?
C38 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C38 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O26 C61 H61A 109.5 . . ?
O26 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O26 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Re2 S Re1 64.82(4) 2_665 . ?
Re2 S Re3 64.70(4) 2_665 . ?
Re1 S Re3 64.70(4) . . ?
C57 C101 H10A 109.5 . . ?
C57 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C57 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
Re1 S11 Re2 64.96(4) 2_665 . ?
Re1 S11 Re3 65.00(4) 2_665 . ?
Re2 S11 Re3 65.00(4) . . ?
Cl3 C121 Cl32 112.5(5) . . ?
Cl3 C121 H12A 109.1 . . ?
Cl32 C121 H12A 109.1 . . ?
Cl3 C121 H12B 109.1 . . ?
Cl32 C121 H12B 109.1 . . ?
H12A C121 H12B 107.8 . . ?
Cl21 C111 Cl22 113.6(5) . . ?
Cl21 C111 H11A 108.8 . . ?
Cl22 C111 H11A 108.8 . . ?
Cl21 C111 H11B 108.8 . . ?
Cl22 C111 H11B 108.8 . . ?
H11A C111 H11B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N16 Re1 Re2 N20 -1.0(3) . . . . ?
S6 Re1 Re2 N20 -56.2(2) . . . . ?
S8 Re1 Re2 N20 57.6(2) . . . . ?
S11 Re1 Re2 N20 127.7(2) 2_665 . . . ?
S Re1 Re2 N20 -127.0(2) . . . . ?
Re2 Re1 Re2 N20 -179.5(2) 2_665 . . . ?
Re3 Re1 Re2 N20 -124.7(2) . . . . ?
Re3 Re1 Re2 N20 125.6(2) 2_665 . . . ?
N16 Re1 Re2 S6 55.2(2) . . . . ?
S8 Re1 Re2 S6 113.87(7) . . . . ?
S11 Re1 Re2 S6 -176.02(7) 2_665 . . . ?
S Re1 Re2 S6 -70.71(6) . . . . ?
Re2 Re1 Re2 S6 -123.28(5) 2_665 . . . ?
Re3 Re1 Re2 S6 -68.49(5) . . . . ?
Re3 Re1 Re2 S6 -178.14(5) 2_665 . . . ?
N16 Re1 Re2 S8 -58.6(2) . . . . ?
S6 Re1 Re2 S8 -113.87(7) . . . . ?
S11 Re1 Re2 S8 70.12(6) 2_665 . . . ?
S Re1 Re2 S8 175.42(6) . . . . ?
Re2 Re1 Re2 S8 122.85(4) 2_665 . . . ?
Re3 Re1 Re2 S8 177.65(4) . . . . ?
Re3 Re1 Re2 S8 68.00(4) 2_665 . . . ?
N16 Re1 Re2 S11 125.9(2) . . . . ?
S6 Re1 Re2 S11 70.62(6) . . . . ?
S8 Re1 Re2 S11 -175.51(6) . . . . ?
S11 Re1 Re2 S11 -105.39(5) 2_665 . . . ?
S Re1 Re2 S11 -0.09(6) . . . . ?
Re2 Re1 Re2 S11 -52.66(4) 2_665 . . . ?
Re3 Re1 Re2 S11 2.14(4) . . . . ?
Re3 Re1 Re2 S11 -107.52(4) 2_665 . . . ?
N16 Re1 Re2 S -128.8(2) . . . 2_665 ?
S6 Re1 Re2 S 175.99(7) . . . 2_665 ?
S8 Re1 Re2 S -70.15(6) . . . 2_665 ?
S11 Re1 Re2 S -0.03(7) 2_665 . . 2_665 ?
S Re1 Re2 S 105.27(5) . . . 2_665 ?
Re2 Re1 Re2 S 52.70(5) 2_665 . . 2_665 ?
Re3 Re1 Re2 S 107.50(5) . . . 2_665 ?
Re3 Re1 Re2 S -2.15(5) 2_665 . . 2_665 ?
N16 Re1 Re2 Re1 178.52(19) . . . 2_665 ?
S6 Re1 Re2 Re1 123.28(5) . . . 2_665 ?
S8 Re1 Re2 Re1 -122.85(4) . . . 2_665 ?
S11 Re1 Re2 Re1 -52.73(5) 2_665 . . 2_665 ?
S Re1 Re2 Re1 52.57(4) . . . 2_665 ?
Re2 Re1 Re2 Re1 0 2_665 . . 2_665 ?
Re3 Re1 Re2 Re1 54.797(10) . . . 2_665 ?
Re3 Re1 Re2 Re1 -54.856(10) 2_665 . . 2_665 ?
N16 Re1 Re2 Re3 -126.63(19) . . . 2_665 ?
S6 Re1 Re2 Re3 178.14(5) . . . 2_665 ?
S8 Re1 Re2 Re3 -68.00(4) . . . 2_665 ?
S11 Re1 Re2 Re3 2.12(5) 2_665 . . 2_665 ?
S Re1 Re2 Re3 107.42(4) . . . 2_665 ?
Re2 Re1 Re2 Re3 54.856(10) 2_665 . . 2_665 ?
Re3 Re1 Re2 Re3 109.653(11) . . . 2_665 ?
N16 Re1 Re2 Re3 123.72(19) . . . . ?
S6 Re1 Re2 Re3 68.49(5) . . . . ?
S8 Re1 Re2 Re3 -177.65(4) . . . . ?
S11 Re1 Re2 Re3 -107.53(5) 2_665 . . . ?
S Re1 Re2 Re3 -2.23(4) . . . . ?
Re2 Re1 Re2 Re3 -54.797(10) 2_665 . . . ?
Re3 Re1 Re2 Re3 -109.653(11) 2_665 . . . ?
N16 Re1 Re3 O17 1.8(3) . . . . ?
S6 Re1 Re3 O17 58.43(18) . . . . ?
S8 Re1 Re3 O17 128.89(18) . . . . ?
S11 Re1 Re3 O17 -125.66(18) 2_665 . . . ?
S Re1 Re3 O17 -55.67(18) . . . . ?
Re2 Re1 Re3 O17 126.66(17) . . . . ?
Re2 Re1 Re3 O17 -124.01(17) 2_665 . . . ?
Re3 Re1 Re3 O17 -178.69(17) 2_665 . . . ?
N16 Re1 Re3 S8 127.89(19) . . . 2_665 ?
S6 Re1 Re3 S8 -175.49(6) . . . 2_665 ?
S8 Re1 Re3 S8 -105.03(5) . . . 2_665 ?
S11 Re1 Re3 S8 0.42(6) 2_665 . . 2_665 ?
S Re1 Re3 S8 70.41(6) . . . 2_665 ?
Re2 Re1 Re3 S8 -107.27(4) . . . 2_665 ?
Re2 Re1 Re3 S8 2.07(4) 2_665 . . 2_665 ?
Re3 Re1 Re3 S8 -52.61(4) 2_665 . . 2_665 ?
N16 Re1 Re3 S6 -56.62(19) . . . . ?
S8 Re1 Re3 S6 70.46(6) . . . . ?
S11 Re1 Re3 S6 175.91(6) 2_665 . . . ?
S Re1 Re3 S6 -114.10(6) . . . . ?
Re2 Re1 Re3 S6 68.23(4) . . . . ?
Re2 Re1 Re3 S6 177.56(4) 2_665 . . . ?
Re3 Re1 Re3 S6 122.88(4) 2_665 . . . ?
N16 Re1 Re3 S11 -126.97(19) . . . . ?
S6 Re1 Re3 S11 -70.35(6) . . . . ?
S8 Re1 Re3 S11 0.11(6) . . . . ?
S11 Re1 Re3 S11 105.56(5) 2_665 . . . ?
S Re1 Re3 S11 175.55(6) . . . . ?
Re2 Re1 Re3 S11 -2.12(4) . . . . ?
Re2 Re1 Re3 S11 107.21(4) 2_665 . . . ?
Re3 Re1 Re3 S11 52.53(4) 2_665 . . . ?
N16 Re1 Re3 S 57.48(19) . . . . ?
S6 Re1 Re3 S 114.10(6) . . . . ?
S8 Re1 Re3 S -175.44(6) . . . . ?
S11 Re1 Re3 S -69.99(6) 2_665 . . . ?
Re2 Re1 Re3 S -177.67(4) . . . . ?
Re2 Re1 Re3 S -68.34(4) 2_665 . . . ?
Re3 Re1 Re3 S -123.02(4) 2_665 . . . ?
N16 Re1 Re3 Re2 125.82(18) . . . 2_665 ?
S6 Re1 Re3 Re2 -177.56(4) . . . 2_665 ?
S8 Re1 Re3 Re2 -107.10(4) . . . 2_665 ?
S11 Re1 Re3 Re2 -1.65(4) 2_665 . . 2_665 ?
S Re1 Re3 Re2 68.34(4) . . . 2_665 ?
Re2 Re1 Re3 Re2 -109.335(10) . . . 2_665 ?
Re3 Re1 Re3 Re2 -54.680(9) 2_665 . . 2_665 ?
N16 Re1 Re3 Re1 -179.50(18) . . . 2_665 ?
S6 Re1 Re3 Re1 -122.88(4) . . . 2_665 ?
S8 Re1 Re3 Re1 -52.42(4) . . . 2_665 ?
S11 Re1 Re3 Re1 53.03(4) 2_665 . . 2_665 ?
S Re1 Re3 Re1 123.02(4) . . . 2_665 ?
Re2 Re1 Re3 Re1 -54.656(9) . . . 2_665 ?
Re2 Re1 Re3 Re1 54.680(9) 2_665 . . 2_665 ?
Re3 Re1 Re3 Re1 0 2_665 . . 2_665 ?
N16 Re1 Re3 Re2 -124.85(18) . . . . ?
S6 Re1 Re3 Re2 -68.23(4) . . . . ?
S8 Re1 Re3 Re2 2.24(4) . . . . ?
S11 Re1 Re3 Re2 107.68(4) 2_665 . . . ?
S Re1 Re3 Re2 177.67(4) . . . . ?
Re2 Re1 Re3 Re2 109.335(10) 2_665 . . . ?
Re3 Re1 Re3 Re2 54.656(9) 2_665 . . . ?
N20 Re2 Re3 O17 1.7(3) . . . . ?
S6 Re2 Re3 O17 -52.53(18) . . . . ?
S8 Re2 Re3 O17 -123.16(18) . . . . ?
S11 Re2 Re3 O17 61.32(18) . . . . ?
S Re2 Re3 O17 131.04(18) 2_665 . . . ?
Re1 Re2 Re3 O17 -120.92(17) . . . . ?
Re1 Re2 Re3 O17 129.66(17) 2_665 . . . ?
Re3 Re2 Re3 O17 -175.69(17) 2_665 . . . ?
N20 Re2 Re3 S8 -129.97(19) . . . 2_665 ?
S6 Re2 Re3 S8 175.79(6) . . . 2_665 ?
S8 Re2 Re3 S8 105.16(5) . . . 2_665 ?
S11 Re2 Re3 S8 -70.36(6) . . . 2_665 ?
S Re2 Re3 S8 -0.64(6) 2_665 . . 2_665 ?
Re1 Re2 Re3 S8 107.40(4) . . . 2_665 ?
Re1 Re2 Re3 S8 -2.02(4) 2_665 . . 2_665 ?
Re3 Re2 Re3 S8 52.63(4) 2_665 . . 2_665 ?
N20 Re2 Re3 S6 54.24(19) . . . . ?
S8 Re2 Re3 S6 -70.63(6) . . . . ?
S11 Re2 Re3 S6 113.85(6) . . . . ?
S Re2 Re3 S6 -176.43(6) 2_665 . . . ?
Re1 Re2 Re3 S6 -68.39(5) . . . . ?
Re1 Re2 Re3 S6 -177.81(4) 2_665 . . . ?
Re3 Re2 Re3 S6 -123.16(4) 2_665 . . . ?
N20 Re2 Re3 S11 -59.61(19) . . . . ?
S6 Re2 Re3 S11 -113.85(6) . . . . ?
S8 Re2 Re3 S11 175.52(6) . . . . ?
S Re2 Re3 S11 69.72(6) 2_665 . . . ?
Re1 Re2 Re3 S11 177.76(4) . . . . ?
Re1 Re2 Re3 S11 68.34(4) 2_665 . . . ?
Re3 Re2 Re3 S11 122.99(4) 2_665 . . . ?
N20 Re2 Re3 S 124.84(19) . . . . ?
S6 Re2 Re3 S 70.60(6) . . . . ?
S8 Re2 Re3 S -0.03(6) . . . . ?
S11 Re2 Re3 S -175.55(6) . . . . ?
S Re2 Re3 S -105.83(5) 2_665 . . . ?
Re1 Re2 Re3 S 2.20(4) . . . . ?
Re1 Re2 Re3 S -107.21(4) 2_665 . . . ?
Re3 Re2 Re3 S -52.56(4) 2_665 . . . ?
N20 Re2 Re3 Re2 177.40(19) . . . 2_665 ?
S6 Re2 Re3 Re2 123.16(4) . . . 2_665 ?
S8 Re2 Re3 Re2 52.53(4) . . . 2_665 ?
S11 Re2 Re3 Re2 -122.99(4) . . . 2_665 ?
S Re2 Re3 Re2 -53.27(4) 2_665 . . 2_665 ?
Re1 Re2 Re3 Re2 54.766(9) . . . 2_665 ?
Re1 Re2 Re3 Re2 -54.652(9) 2_665 . . 2_665 ?
Re3 Re2 Re3 Re2 0 2_665 . . 2_665 ?
N20 Re2 Re3 Re1 122.64(19) . . . . ?
S6 Re2 Re3 Re1 68.39(4) . . . . ?
S8 Re2 Re3 Re1 -2.24(4) . . . . ?
S11 Re2 Re3 Re1 -177.76(4) . . . . ?
S Re2 Re3 Re1 -108.04(4) 2_665 . . . ?
Re1 Re2 Re3 Re1 -109.418(11) 2_665 . . . ?
Re3 Re2 Re3 Re1 -54.766(9) 2_665 . . . ?
N20 Re2 Re3 Re1 -127.94(19) . . . 2_665 ?
S6 Re2 Re3 Re1 177.81(4) . . . 2_665 ?
S8 Re2 Re3 Re1 107.18(4) . . . 2_665 ?
S11 Re2 Re3 Re1 -68.34(4) . . . 2_665 ?
S Re2 Re3 Re1 1.38(4) 2_665 . . 2_665 ?
Re1 Re2 Re3 Re1 109.418(11) . . . 2_665 ?
Re3 Re2 Re3 Re1 54.652(9) 2_665 . . 2_665 ?
N20 Re2 S6 Re1 142.62(16) . . . . ?
S8 Re2 S6 Re1 50.50(5) . . . . ?
S11 Re2 S6 Re1 -123.28(5) . . . . ?
S Re2 S6 Re1 -38.8(6) 2_665 . . . ?
Re1 Re2 S6 Re1 -70.59(4) 2_665 . . . ?
Re3 Re2 S6 Re1 -1.82(5) 2_665 . . . ?
Re3 Re2 S6 Re1 -72.73(3) . . . . ?
N20 Re2 S6 Re3 -144.66(16) . . . . ?
S8 Re2 S6 Re3 123.23(4) . . . . ?
S11 Re2 S6 Re3 -50.56(5) . . . . ?
S Re2 S6 Re3 33.9(6) 2_665 . . . ?
Re1 Re2 S6 Re3 72.73(3) . . . . ?
Re1 Re2 S6 Re3 2.14(4) 2_665 . . . ?
Re3 Re2 S6 Re3 70.90(4) 2_665 . . . ?
N16 Re1 S6 Re2 -144.17(14) . . . . ?
S8 Re1 S6 Re2 -50.44(5) . . . . ?
S11 Re1 S6 Re2 35.9(5) 2_665 . . . ?
S Re1 S6 Re2 123.51(4) . . . . ?
Re2 Re1 S6 Re2 70.53(4) 2_665 . . . ?
Re3 Re1 S6 Re2 72.91(3) . . . . ?
Re3 Re1 S6 Re2 1.82(5) 2_665 . . . ?
N16 Re1 S6 Re3 142.91(14) . . . . ?
S8 Re1 S6 Re3 -123.35(4) . . . . ?
S11 Re1 S6 Re3 -37.1(5) 2_665 . . . ?
S Re1 S6 Re3 50.60(4) . . . . ?
Re2 Re1 S6 Re3 -72.91(3) . . . . ?
Re2 Re1 S6 Re3 -2.38(4) 2_665 . . . ?
Re3 Re1 S6 Re3 -71.09(4) 2_665 . . . ?
O17 Re3 S6 Re2 146.56(12) . . . . ?
S8 Re3 S6 Re2 -34.9(4) 2_665 . . . ?
S11 Re3 S6 Re2 50.40(5) . . . . ?
S Re3 S6 Re2 -123.00(5) . . . . ?
Re2 Re3 S6 Re2 -70.31(3) 2_665 . . . ?
Re1 Re3 S6 Re2 -72.68(3) . . . . ?
Re1 Re3 S6 Re2 -2.12(4) 2_665 . . . ?
O17 Re3 S6 Re1 -140.76(12) . . . . ?
S8 Re3 S6 Re1 37.8(4) 2_665 . . . ?
S11 Re3 S6 Re1 123.08(5) . . . . ?
S Re3 S6 Re1 -50.32(4) . . . . ?
Re2 Re3 S6 Re1 2.37(4) 2_665 . . . ?
Re1 Re3 S6 Re1 70.56(3) 2_665 . . . ?
Re2 Re3 S6 Re1 72.68(3) . . . . ?
N20 Re2 S8 Re3 145.08(13) . . . 2_665 ?
S6 Re2 S8 Re3 -123.50(4) . . . 2_665 ?
S11 Re2 S8 Re3 -33.2(5) . . . 2_665 ?
S Re2 S8 Re3 50.84(4) 2_665 . . 2_665 ?
Re1 Re2 S8 Re3 -73.02(3) . . . 2_665 ?
Re1 Re2 S8 Re3 -2.12(4) 2_665 . . 2_665 ?
Re3 Re2 S8 Re3 -70.72(3) . . . 2_665 ?
N20 Re2 S8 Re1 -141.90(13) . . . . ?
S6 Re2 S8 Re1 -50.48(5) . . . . ?
S11 Re2 S8 Re1 39.8(5) . . . . ?
S Re2 S8 Re1 123.86(4) 2_665 . . . ?
Re1 Re2 S8 Re1 70.89(3) 2_665 . . . ?
Re3 Re2 S8 Re1 73.02(3) 2_665 . . . ?
Re3 Re2 S8 Re1 2.30(4) . . . . ?
N16 Re1 S8 Re3 -144.62(13) . . . 2_665 ?
S6 Re1 S8 Re3 123.33(4) . . . 2_665 ?
S11 Re1 S8 Re3 -50.65(4) 2_665 . . 2_665 ?
S Re1 S8 Re3 30.9(5) . . . 2_665 ?
Re2 Re1 S8 Re3 72.91(3) . . . 2_665 ?
Re2 Re1 S8 Re3 2.07(4) 2_665 . . 2_665 ?
Re3 Re1 S8 Re3 70.61(4) . . . 2_665 ?
N16 Re1 S8 Re2 142.47(13) . . . . ?
S6 Re1 S8 Re2 50.41(4) . . . . ?
S11 Re1 S8 Re2 -123.57(4) 2_665 . . . ?
S Re1 S8 Re2 -42.0(5) . . . . ?
Re2 Re1 S8 Re2 -70.84(4) 2_665 . . . ?
Re3 Re1 S8 Re2 -2.30(4) . . . . ?
Re3 Re1 S8 Re2 -72.91(3) 2_665 . . . ?
S6 Re1 N16 C44 33.7(5) . . . . ?
S8 Re1 N16 C44 -56.3(5) . . . . ?
S11 Re1 N16 C44 -146.3(5) 2_665 . . . ?
S Re1 N16 C44 124.2(5) . . . . ?
Re2 Re1 N16 C44 -10.1(6) . . . . ?
Re2 Re1 N16 C44 167.8(4) 2_665 . . . ?
Re3 Re1 N16 C44 78.6(5) . . . . ?
Re3 Re1 N16 C44 -100.7(5) 2_665 . . . ?
S6 Re1 N16 C45 -141.9(5) . . . . ?
S8 Re1 N16 C45 128.1(5) . . . . ?
S11 Re1 N16 C45 38.1(5) 2_665 . . . ?
S Re1 N16 C45 -51.4(5) . . . . ?
Re2 Re1 N16 C45 174.3(4) . . . . ?
Re2 Re1 N16 C45 -7.8(6) 2_665 . . . ?
Re3 Re1 N16 C45 -97.0(5) . . . . ?
Re3 Re1 N16 C45 83.7(5) 2_665 . . . ?
S8 Re3 O17 C48 31.5(5) 2_665 . . . ?
S6 Re3 O17 C48 -148.6(5) . . . . ?
S11 Re3 O17 C48 -58.7(5) . . . . ?
S Re3 O17 C48 121.4(5) . . . . ?
Re2 Re3 O17 C48 79.3(6) 2_665 . . . ?
Re1 Re3 O17 C48 165.5(5) . . . . ?
Re1 Re3 O17 C48 -12.5(6) 2_665 . . . ?
Re2 Re3 O17 C48 -106.7(5) . . . . ?
S6 Re2 N20 C32 -49.9(5) . . . . ?
S8 Re2 N20 C32 40.2(5) . . . . ?
S11 Re2 N20 C32 -140.0(5) . . . . ?
S Re2 N20 C32 130.3(5) 2_665 . . . ?
Re1 Re2 N20 C32 -5.3(6) . . . . ?
Re1 Re2 N20 C32 175.4(4) 2_665 . . . ?
Re3 Re2 N20 C32 83.2(5) 2_665 . . . ?
Re3 Re2 N20 C32 -93.1(6) . . . . ?
S6 Re2 N20 C29 126.6(5) . . . . ?
S8 Re2 N20 C29 -143.3(5) . . . . ?
S11 Re2 N20 C29 36.5(5) . . . . ?
S Re2 N20 C29 -53.2(5) 2_665 . . . ?
Re1 Re2 N20 C29 171.2(4) . . . . ?
Re1 Re2 N20 C29 -8.1(7) 2_665 . . . ?
Re3 Re2 N20 C29 -100.3(5) 2_665 . . . ?
Re3 Re2 N20 C29 83.4(5) . . . . ?
C32 N20 C29 C39 1.0(10) . . . . ?
Re2 N20 C29 C39 -175.6(5) . . . . ?
C29 N20 C32 C30 -0.9(10) . . . . ?
Re2 N20 C32 C30 175.8(5) . . . . ?
C40 C30 C32 N20 -0.3(12) . . . . ?
N20 C29 C39 C40 0.1(11) . . . . ?
C32 C30 C40 C39 1.3(11) . . . . ?
C32 C30 C40 C57 -175.5(7) . . . . ?
C29 C39 C40 C30 -1.2(11) . . . . ?
C29 C39 C40 C57 175.6(7) . . . . ?
C53 C37 C41 C43 -0.2(10) . . . . ?
C48 C37 C41 C43 -176.9(6) . . . . ?
C58 O22 C43 C46 173.7(6) . . . . ?
C58 O22 C43 C41 -7.0(9) . . . . ?
C37 C41 C43 O22 -179.5(6) . . . . ?
C37 C41 C43 C46 -0.3(9) . . . . ?
C45 N16 C44 C31 0.7(10) . . . . ?
Re1 N16 C44 C31 -175.0(5) . . . . ?
C49 C31 C44 N16 1.4(11) . . . . ?
C44 N16 C45 C36 -0.9(11) . . . . ?
Re1 N16 C45 C36 174.8(6) . . . . ?
C49 C36 C45 N16 -1.1(12) . . . . ?
C61 O26 C46 C43 104.6(7) . . . . ?
C61 O26 C46 C52 -80.1(8) . . . . ?
O22 C43 C46 O26 -4.6(9) . . . . ?
C41 C43 C46 O26 176.1(6) . . . . ?
O22 C43 C46 C52 -179.9(6) . . . . ?
C41 C43 C46 C52 0.9(10) . . . . ?
Re3 O17 C48 O23 22.5(10) . . . . ?
Re3 O17 C48 C37 -157.2(4) . . . . ?
C53 C37 C48 O23 174.6(6) . . . . ?
C41 C37 C48 O23 -8.6(9) . . . . ?
C53 C37 C48 O17 -5.7(9) . . . . ?
C41 C37 C48 O17 171.0(6) . . . . ?
C44 C31 C49 C36 -3.2(11) . . . . ?
C44 C31 C49 C38 178.6(7) . . . . ?
C45 C36 C49 C31 3.1(11) . . . . ?
C45 C36 C49 C38 -178.7(7) . . . . ?
C42 C38 C49 C31 110.1(8) . . . . ?
C60 C38 C49 C31 -10.1(10) . . . . ?
C35 C38 C49 C31 -129.5(7) . . . . ?
C42 C38 C49 C36 -68.0(9) . . . . ?
C60 C38 C49 C36 171.8(7) . . . . ?
C35 C38 C49 C36 52.4(9) . . . . ?
C55 O18 C52 C53 2.4(10) . . . . ?
C55 O18 C52 C46 -175.6(6) . . . . ?
O26 C46 C52 O18 2.1(9) . . . . ?
C43 C46 C52 O18 177.3(6) . . . . ?
O26 C46 C52 C53 -176.0(6) . . . . ?
C43 C46 C52 C53 -0.8(10) . . . . ?
O18 C52 C53 C37 -177.7(6) . . . . ?
C46 C52 C53 C37 0.2(10) . . . . ?
C41 C37 C53 C52 0.3(10) . . . . ?
C48 C37 C53 C52 176.9(6) . . . . ?
C30 C40 C57 C47 -168.3(8) . . . . ?
C39 C40 C57 C47 15.0(11) . . . . ?
C30 C40 C57 C101 -47.1(10) . . . . ?
C39 C40 C57 C101 136.2(8) . . . . ?
C30 C40 C57 C62 71.3(10) . . . . ?
C39 C40 C57 C62 -105.4(8) . . . . ?
N16 Re1 S Re2 144.98(13) . . . 2_665 ?
S6 Re1 S Re2 -122.95(4) . . . 2_665 ?
S8 Re1 S Re2 -30.6(5) . . . 2_665 ?
S11 Re1 S Re2 51.02(4) 2_665 . . 2_665 ?
Re2 Re1 S Re2 -70.25(4) . . . 2_665 ?
Re3 Re1 S Re2 -72.54(3) . . . 2_665 ?
Re3 Re1 S Re2 -1.42(4) 2_665 . . 2_665 ?
N16 Re1 S Re3 -142.49(13) . . . . ?
S6 Re1 S Re3 -50.41(4) . . . . ?
S8 Re1 S Re3 42.0(5) . . . . ?
S11 Re1 S Re3 123.56(4) 2_665 . . . ?
Re2 Re1 S Re3 2.28(4) . . . . ?
Re2 Re1 S Re3 72.54(3) 2_665 . . . ?
Re3 Re1 S Re3 71.12(4) 2_665 . . . ?
O17 Re3 S Re2 -145.07(13) . . . 2_665 ?
S8 Re3 S Re2 -50.54(5) 2_665 . . 2_665 ?
S6 Re3 S Re2 122.92(5) . . . 2_665 ?
S11 Re3 S Re2 35.9(5) . . . 2_665 ?
Re1 Re3 S Re2 72.72(3) . . . 2_665 ?
Re1 Re3 S Re2 2.18(5) 2_665 . . 2_665 ?
Re2 Re3 S Re2 70.46(4) . . . 2_665 ?
O17 Re3 S Re1 142.21(13) . . . . ?
S8 Re3 S Re1 -123.26(5) 2_665 . . . ?
S6 Re3 S Re1 50.21(5) . . . . ?
S11 Re3 S Re1 -36.8(5) . . . . ?
Re2 Re3 S Re1 -72.72(3) 2_665 . . . ?
Re1 Re3 S Re1 -70.53(4) 2_665 . . . ?
Re2 Re3 S Re1 -2.26(4) . . . . ?
N20 Re2 S11 Re1 -145.31(13) . . . 2_665 ?
S6 Re2 S11 Re1 123.27(4) . . . 2_665 ?
S8 Re2 S11 Re1 32.9(5) . . . 2_665 ?
S Re2 S11 Re1 -51.10(4) 2_665 . . 2_665 ?
Re1 Re2 S11 Re1 70.54(3) . . . 2_665 ?
Re3 Re2 S11 Re1 1.70(4) 2_665 . . 2_665 ?
Re3 Re2 S11 Re1 72.73(3) . . . 2_665 ?
N20 Re2 S11 Re3 141.96(13) . . . . ?
S6 Re2 S11 Re3 50.53(4) . . . . ?
S8 Re2 S11 Re3 -39.8(5) . . . . ?
S Re2 S11 Re3 -123.83(4) 2_665 . . . ?
Re1 Re2 S11 Re3 -2.19(4) . . . . ?
Re1 Re2 S11 Re3 -72.73(3) 2_665 . . . ?
Re3 Re2 S11 Re3 -71.03(3) 2_665 . . . ?
O17 Re3 S11 Re1 145.09(13) . . . 2_665 ?
S8 Re3 S11 Re1 50.55(5) 2_665 . . 2_665 ?
S6 Re3 S11 Re1 -122.93(5) . . . 2_665 ?
S Re3 S11 Re1 -35.9(5) . . . 2_665 ?
Re2 Re3 S11 Re1 -2.16(5) 2_665 . . 2_665 ?
Re1 Re3 S11 Re1 -70.49(4) . . . 2_665 ?
Re2 Re3 S11 Re1 -72.67(3) . . . 2_665 ?
O17 Re3 S11 Re2 -142.24(13) . . . . ?
S8 Re3 S11 Re2 123.22(5) 2_665 . . . ?
S6 Re3 S11 Re2 -50.26(5) . . . . ?
S Re3 S11 Re2 36.8(5) . . . . ?
Re2 Re3 S11 Re2 70.51(4) 2_665 . . . ?
Re1 Re3 S11 Re2 2.18(4) . . . . ?
Re1 Re3 S11 Re2 72.67(3) 2_665 . . . ?